Gaussian 09 GINC-KIMIK2077 CBGUSER 000279891 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 166.11249999999995 0 1 AuxInfo=1/0/N:12,13,9,7,8,5,6,10,11,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:9.3,12.1/rA:32OO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s4;s2s3s10;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25883.inp" -scrdir="/scratch/" chk=000279891.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 000279891 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 12 13 13 13 4 26 11 11 12 13 5 6 10 7 14 15 8 16 17 9 18 19 9 20 21 22 23 11 24 25 27 28 29 30 31 32 1.4301 0.9967 1.231 1.3925 1.4803 1.4764 1.5423 1.5418 1.5628 1.5343 1.1077 1.1041 1.5326 1.1042 1.1101 1.5341 1.1107 1.1044 1.5346 1.1048 1.1098 1.1057 1.1056 1.5087 1.1047 1.1112 1.1106 1.1014 1.1015 1.1029 1.1041 1.1041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 11 11 12 1 1 1 5 5 6 4 4 4 7 7 14 4 4 4 8 8 16 5 5 5 9 9 18 6 6 6 9 9 20 7 7 7 8 8 22 4 4 4 11 11 24 2 2 3 3 3 3 27 27 28 3 3 3 30 30 31 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 26 12 13 13 5 6 10 6 10 10 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 11 24 25 24 25 25 3 10 10 27 28 29 28 29 29 30 31 32 31 32 32 110.3694 119.7501 123.394 116.8315 104.6628 110.8867 108.0586 112.8045 109.6832 110.5006 111.2835 109.1031 109.8742 109.1685 110.1598 107.1516 111.3522 109.9266 109.4438 110.0736 109.6249 106.2889 111.5281 108.6832 109.9506 109.4884 110.4424 106.6076 111.3576 109.9348 109.0618 110.3898 109.482 106.4843 110.3036 110.208 109.9449 110.1593 109.9675 106.1783 112.3526 109.3427 108.055 111.8331 108.5355 106.478 119.0166 123.1112 117.8694 109.8711 110.8231 111.0128 107.8985 107.7479 109.3855 111.0457 111.0134 111.1543 107.4157 107.326 108.7285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 12 12 13 13 11 11 11 13 13 13 11 11 11 12 12 12 1 1 1 6 6 6 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 6 6 6 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 4 4 24 24 25 25 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 4 4 4 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 5 6 10 2 10 2 10 27 28 29 27 28 29 30 31 32 30 31 32 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 11 24 25 11 24 25 11 24 25 9 18 19 9 18 19 9 18 19 9 20 21 9 20 21 9 20 21 8 22 23 8 22 23 8 22 23 7 22 23 7 22 23 7 22 23 2 3 2 3 2 3 -178.1673 -56.2523 64.9922 0.2782 -179.1393 178.4185 -0.999 -1.4593 -120.6085 117.6218 -179.7193 61.1316 -60.6382 -176.0129 64.5579 -56.6037 2.1777 -117.2515 121.5868 69.0463 -51.4734 -168.6704 -51.6032 -172.123 70.6801 -175.2378 64.2424 -52.9545 -65.1629 172.5806 56.1981 51.8604 -70.3961 173.2214 175.0418 52.7852 -63.5973 -59.2198 175.9938 60.4872 -172.7607 62.4529 -53.0537 62.264 -62.5224 -178.029 54.4846 -66.3112 177.3469 174.9659 54.17 -62.1718 -67.6335 171.5707 55.2289 -54.8504 -177.518 66.0799 67.3212 -55.3463 -171.7484 -176.1058 61.2267 -55.1754 -57.7156 64.1381 -179.1554 62.6084 -175.5379 -58.8314 179.7037 -58.4427 58.2638 57.8472 -64.0353 179.2735 -179.7472 58.3703 -58.3208 -62.8368 175.2807 58.5896 13.3179 -167.2903 136.7222 -43.8859 -106.1091 73.2828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 192 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= 6786 NPrTT= 33741 LenC2= 6365 LenP2D= 21466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.55D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00235 0.00272 0.00489 0.00501 0.00599 0.00805 0.01087 0.01808 0.01899 0.02020 0.02303 0.03686 0.03891 0.04005 0.04192 0.04303 0.04544 0.04784 0.04851 0.04997 0.05457 0.05495 0.05784 0.06140 0.06463 0.07156 0.07291 0.07475 0.07661 0.07935 0.07976 0.08071 0.08106 0.08115 0.08218 0.08507 0.08678 0.09355 0.11995 0.12073 0.13285 0.14257 0.15465 0.15780 0.15943 0.16009 0.16079 0.16183 0.16267 0.17202 0.17834 0.20443 0.22790 0.24829 0.25984 0.26727 0.27324 0.27807 0.27894 0.28806 0.28886 0.29547 0.30522 0.32458 0.32540 0.32587 0.32623 0.32709 0.32873 0.32922 0.33083 0.33135 0.33154 0.33174 0.33203 0.33231 0.33261 0.33301 0.33441 0.33475 0.33759 0.34463 0.35207 0.38762 0.40882 0.44818 0.49486 0.59245 0.79016 RFO step: Lambda=-1.61328385D-08. 1 2 3 0.00145630 0.00000194 0.00000000 0.00000181 0.00000006 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 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 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 2.78658 1.89806 2.42584 2.61913 2.78757 2.78182 2.92298 2.94162 2.94629 2.92112 2.09225 2.09832 2.92121 2.09959 2.09052 2.92365 2.09028 2.09316 2.92165 2.09296 2.09216 2.09986 2.09265 2.90291 2.09077 2.09749 2.07858 2.09121 2.09112 2.08849 2.09482 2.07794 1.83179 2.08382 2.17287 2.02633 1.84458 1.92825 1.91366 1.92615 1.90932 1.93950 1.95537 1.89202 1.90000 1.92034 1.91509 1.87926 1.94760 1.90027 1.90790 1.90749 1.92393 1.87507 1.94405 1.89112 1.91474 1.90655 1.92904 1.87669 1.94259 1.91580 1.89467 1.92967 1.90447 1.87502 1.93051 1.91114 1.92195 1.90966 1.92446 1.86494 1.98531 1.90220 1.88616 1.92714 1.88874 1.87039 2.10239 2.11961 2.06114 1.89006 1.92578 1.93075 1.91213 1.90707 1.89796 1.90455 1.94957 1.94287 1.88601 1.88043 1.89829 3.00272 -1.19681 0.94659 -0.04927 3.10334 3.11270 -0.01788 -0.03885 -2.13156 2.05064 3.08404 0.99133 -1.10965 -2.46655 1.73242 -0.39339 0.69481 -1.38940 2.76798 1.13302 -0.98936 -3.02894 -0.95200 -3.07439 1.16922 -3.09111 1.06968 -0.96989 -1.07705 3.09923 1.05566 0.95656 -1.15035 3.08927 3.07788 0.97097 -1.07260 -0.95870 -3.11721 1.13895 -2.97404 1.15064 -0.87639 1.17802 -0.98049 -3.00751 0.96966 -1.12788 3.11119 3.07571 0.97817 -1.06595 -1.14288 3.04277 0.99865 -0.98028 -3.12235 1.11609 1.12241 -1.01967 -3.06441 -3.10374 1.03737 -1.00737 -0.97030 1.13560 -3.10187 1.11811 -3.05918 -1.01345 -3.10360 -0.99770 1.04802 0.97844 -1.12834 3.10853 3.11252 1.00574 -1.04058 -1.11212 3.06429 1.01797 0.27411 -2.87861 2.41902 -0.73370 -1.82208 1.30839 0.00002 -0.00001 0.00004 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00008 0.00004 0.00006 -0.00002 -0.00011 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00001 0.00000 0.00002 0.00000 0.00008 -0.00002 0.00004 -0.00001 0.00005 0.00000 0.00005 0.00003 -0.00004 -0.00007 0.00001 0.00015 -0.00017 -0.00004 0.00001 0.00008 -0.00004 -0.00001 0.00001 0.00000 -0.00005 -0.00002 0.00003 0.00000 0.00004 -0.00002 -0.00005 0.00000 -0.00002 0.00007 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00004 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00002 -0.00003 0.00002 0.00000 0.00011 -0.00008 -0.00003 -0.00001 -0.00002 0.00004 -0.00004 0.00009 -0.00006 0.00001 0.00003 -0.00004 -0.00009 0.00016 -0.00007 0.00004 -0.00002 -0.00006 -0.00002 -0.00002 0.00008 0.00028 0.00021 0.00028 -0.00035 -0.00014 0.00041 0.00062 0.00186 0.00194 0.00204 0.00116 0.00125 0.00135 0.00209 0.00210 0.00206 0.00283 0.00283 0.00280 -0.00014 -0.00014 -0.00015 -0.00011 -0.00011 -0.00012 -0.00008 -0.00008 -0.00009 0.00017 0.00023 0.00024 0.00010 0.00016 0.00017 0.00006 0.00012 0.00013 0.00047 0.00047 0.00049 0.00048 0.00048 0.00051 0.00054 0.00054 0.00057 0.00003 0.00003 0.00004 -0.00001 -0.00001 -0.00001 0.00005 0.00006 0.00006 -0.00002 0.00000 0.00000 -0.00011 -0.00009 -0.00009 -0.00005 -0.00003 -0.00003 0.00006 0.00002 0.00001 0.00005 0.00001 0.00001 0.00007 0.00003 0.00003 -0.00005 -0.00002 0.00000 -0.00009 -0.00006 -0.00004 -0.00010 -0.00006 -0.00005 -0.00152 -0.00173 -0.00156 -0.00177 -0.00154 -0.00175 0.00002 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00009 -0.00004 -0.00002 0.00006 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00007 -0.00003 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00003 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00002 -0.00003 0.00002 -0.00003 0.00003 0.00007 -0.00013 0.00004 0.00004 -0.00001 -0.00004 0.00005 0.00000 0.00012 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0.00001 -0.00001 0.00006 -0.00001 0.00000 -0.00001 0.00007 -0.00002 0.00006 0.00002 -0.00005 0.00003 -0.00003 0.00013 -0.00012 -0.00005 0.00004 0.00007 -0.00005 -0.00004 0.00003 0.00000 0.00001 -0.00005 0.00001 0.00000 0.00003 0.00002 -0.00007 0.00002 -0.00004 0.00004 0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00008 -0.00006 0.00003 -0.00014 0.00002 0.00008 -0.00005 0.00005 -0.00001 0.00001 0.00015 -0.00015 -0.00015 0.00023 -0.00009 0.00011 -0.00006 0.00000 -0.00005 -0.00001 0.00001 0.00032 0.00026 0.00036 -0.00015 -0.00016 0.00082 0.00081 0.00312 0.00320 0.00332 0.00223 0.00232 0.00243 0.00246 0.00249 0.00252 0.00340 0.00343 0.00346 -0.00007 -0.00009 -0.00010 -0.00006 -0.00008 -0.00009 -0.00003 -0.00006 -0.00007 0.00011 0.00021 0.00020 0.00005 0.00014 0.00013 -0.00001 0.00008 0.00007 0.00067 0.00085 0.00077 0.00071 0.00089 0.00081 0.00078 0.00096 0.00088 0.00005 0.00005 0.00002 0.00008 0.00008 0.00005 0.00012 0.00012 0.00009 -0.00002 0.00000 -0.00001 -0.00013 -0.00010 -0.00012 -0.00009 -0.00007 -0.00009 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00005 -0.00003 -0.00003 -0.00003 -0.00194 -0.00193 -0.00207 -0.00206 -0.00205 -0.00204 2.78662 1.89801 2.42588 2.61917 2.78755 2.78172 2.92299 2.94166 2.94630 2.92111 2.09226 2.09831 2.92120 2.09959 2.09051 2.92365 2.09028 2.09316 2.92167 2.09296 2.09216 2.09988 2.09264 2.90296 2.09076 2.09749 2.07857 2.09128 2.09110 2.08855 2.09484 2.07789 1.83181 2.08379 2.17301 2.02621 1.84454 1.92828 1.91373 1.92610 1.90928 1.93953 1.95537 1.89204 1.89995 1.92035 1.91508 1.87928 1.94762 1.90020 1.90793 1.90745 1.92397 1.87509 1.94404 1.89113 1.91472 1.90655 1.92903 1.87672 1.94257 1.91578 1.89469 1.92967 1.90447 1.87503 1.93051 1.91114 1.92195 1.90965 1.92445 1.86495 1.98539 1.90214 1.88619 1.92700 1.88876 1.87047 2.10234 2.11966 2.06113 1.89007 1.92593 1.93060 1.91199 1.90730 1.89786 1.90466 1.94952 1.94287 1.88596 1.88042 1.89830 3.00305 -1.19656 0.94695 -0.04942 3.10318 3.11352 -0.01707 -0.03573 -2.12836 2.05396 3.08628 0.99364 -1.10722 -2.46409 1.73491 -0.39087 0.69821 -1.38597 2.77143 1.13296 -0.98945 -3.02904 -0.95206 -3.07447 1.16913 -3.09115 1.06963 -0.96996 -1.07693 3.09943 1.05586 0.95661 -1.15021 3.08940 3.07787 0.97104 -1.07253 -0.95803 -3.11637 1.13971 -2.97332 1.15152 -0.87558 1.17880 -0.97953 -3.00664 0.96971 -1.12783 3.11121 3.07579 0.97825 -1.06590 -1.14276 3.04289 0.99874 -0.98030 -3.12235 1.11607 1.12228 -1.01977 -3.06453 -3.10383 1.03730 -1.00746 -0.97032 1.13557 -3.10187 1.11810 -3.05919 -1.01345 -3.10358 -0.99768 1.04806 0.97843 -1.12835 3.10852 3.11248 1.00570 -1.04062 -1.11215 3.06426 1.01794 0.27217 -2.88054 2.41695 -0.73576 -1.82412 1.30635 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000006 0.008790 0.001456 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.035535e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 12 13 13 13 4 26 11 11 12 13 5 6 10 7 14 15 8 16 17 9 18 19 9 20 21 22 23 11 24 25 27 28 29 30 31 32 1.4746 1.0044 1.2837 1.386 1.4751 1.4721 1.5468 1.5566 1.5591 1.5458 1.1072 1.1104 1.5458 1.1111 1.1063 1.5471 1.1061 1.1077 1.5461 1.1075 1.1071 1.1112 1.1074 1.5362 1.1064 1.1099 1.0999 1.1066 1.1066 1.1052 1.1085 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 11 11 12 1 1 1 5 5 6 4 4 4 7 7 14 4 4 4 8 8 16 5 5 5 9 9 18 6 6 6 9 9 20 7 7 7 8 8 22 4 4 4 11 11 24 2 2 3 3 3 3 27 27 28 3 3 3 30 30 31 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 26 12 13 13 5 6 10 6 10 10 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 11 24 25 24 25 25 3 10 10 27 28 29 28 29 29 30 31 32 31 32 32 104.9536 119.394 124.4966 116.1 105.6869 110.4804 109.6448 110.3605 109.3958 111.1251 112.0344 108.4049 108.8618 110.0273 109.7263 107.6735 111.5893 108.8774 109.3148 109.2913 110.2328 107.4334 111.3858 108.3532 109.7063 109.237 110.526 107.5263 111.3021 109.767 108.5563 110.5621 109.1181 107.4306 110.6099 109.5003 110.1194 109.4153 110.2637 106.8529 113.7501 108.9879 108.069 110.4169 108.217 107.1654 120.4578 121.4446 118.0945 108.2927 110.3388 110.6237 109.5571 109.2671 108.7448 109.1228 111.7024 111.3184 108.0603 107.7405 108.7639 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 26 12 12 13 13 11 11 11 13 13 13 11 11 11 12 12 12 1 1 1 6 6 6 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 6 6 6 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 4 4 24 24 25 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 4 4 4 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 5 6 10 2 10 2 10 27 28 29 27 28 29 30 31 32 30 31 32 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 11 24 25 11 24 25 11 24 25 9 18 19 9 18 19 9 18 19 9 20 21 9 20 21 9 20 21 8 22 23 8 22 23 8 22 23 7 22 23 7 22 23 7 22 23 2 3 2 3 2 172.0434 -68.5724 54.2355 -2.8229 177.8081 178.3448 -1.0242 -2.2257 -122.1294 117.4932 176.7027 56.7989 -63.5785 -141.3232 99.2605 -22.5396 39.8098 -79.6065 158.5933 64.9175 -56.6864 -173.5452 -54.5457 -176.1496 66.9916 -177.1078 61.2883 -55.5705 -61.7101 177.5725 60.4848 54.807 -65.9103 177.002 176.3496 55.6322 -61.4555 -54.9294 -178.6031 65.2569 -170.3997 65.9267 -50.2133 67.4958 -56.1779 -172.3179 55.5573 -64.6227 178.2579 176.225 56.045 -61.0743 -65.482 174.3379 57.2186 -56.1657 -178.8977 63.9472 64.3094 -58.4226 -175.5777 -177.831 59.4369 -57.7181 -55.5943 65.0648 -177.724 64.063 -175.2778 -58.0666 -177.823 -57.1639 60.0473 56.0606 -64.6491 178.1056 178.3344 57.6246 -59.6206 -63.7197 175.5706 58.3254 15.7056 -164.932 138.5996 -42.0379 -104.3973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:12,13,9,7,8,5,6,10,11,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:9.3,12.1/rA:32OO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s4;s2s3s10;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.721323 0.000000 4.277022 2.262196 0.000000 1.430060 2.820509 3.828915 0.000000 2.353771 4.322011 5.020771 1.542268 0.000000 2.448331 3.048995 4.248336 1.541785 2.568840 0.000000 2.932708 5.250410 6.331592 2.539800 1.534316 2.968578 0.000000 3.005098 4.283164 5.749064 2.538996 2.971352 1.532563 2.518363 0.000000 3.564060 5.384501 6.575727 2.962935 2.536715 2.533145 1.534064 1.534607 0.000000 2.423435 2.412606 2.485887 1.562808 2.538623 2.550916 3.910996 3.917986 4.377590 0.000000 2.917133 1.230995 1.392543 2.551862 3.889805 3.052997 5.089353 4.493294 5.348557 1.508720 0.000000 5.248543 2.732171 1.480258 5.026848 6.350845 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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 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 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13225 0.85954 0.93315 0.92677 1.24611 1.12079 1.10532 0.45624 0.32403 0.37914 1.13238 0.85933 0.96019 0.85518 1.29439 1.06989 1.06292 0.46074 0.22323 0.38152 1.15920 0.83109 0.81927 0.69770 0.95967 0.94606 1.16613 0.08119 0.07784 0.41130 1.17446 0.81390 0.73992 0.49622 0.87976 0.84963 0.77977 -0.01851 -0.05688 -0.04987 1.17427 0.81413 0.72418 0.63644 0.86961 0.88013 0.92158 0.06851 0.16538 0.22804 1.17426 0.81415 0.71999 0.64474 0.89483 0.90183 0.88123 0.11526 0.20801 0.18481 1.17427 0.81423 0.72183 0.62880 0.87021 0.90268 0.89323 0.11422 0.14580 0.14321 1.17427 0.81423 0.72229 0.62483 0.85512 0.88615 0.92399 0.05217 0.15066 0.19358 1.17429 0.81427 0.72426 0.61066 0.89807 0.88025 0.88399 0.15971 0.10857 0.13665 1.17423 0.81403 0.72227 0.67770 0.87645 0.89344 0.92574 0.10108 0.16036 0.25424 1.17451 0.81404 0.78997 0.21418 0.87505 0.87994 0.74674 0.01323 0.06583 0.14301 1.17425 0.81440 0.73145 0.70527 0.84261 0.89627 0.94882 0.13984 0.18754 0.20448 1.17425 0.81441 0.73441 0.70159 0.95070 0.79783 0.94139 0.20819 0.09445 0.21130 0.51254 0.27294 0.51607 0.29508 0.51637 0.29095 0.51050 0.23744 0.50953 0.26378 0.51703 0.29412 0.51653 0.29177 0.51088 0.27847 0.51584 0.29907 0.51653 0.28221 0.51174 0.26508 0.50466 0.24193 0.46832 0.16655 0.49963 0.21618 0.51340 0.25858 0.51318 0.25839 0.51102 0.25057 0.51248 0.25250 0.51243 0.24739 3.2832 2.7902 2.3651 4.9151 -69.0276 -79.0785 -83.1971 4.5496 0.5858 0.0470 8.0735 -1.9774 -6.0961 4.5496 0.5858 0.0470 68.1427 -3.3636 -16.7824 4.9548 6.5954 1.4490 7.9290 -0.8212 -8.5602 1.0600 -2987.1215 -589.3216 -375.6314 -14.9129 29.1867 -21.0809 18.2309 -12.9534 17.9683 -615.3494 -604.5488 -148.9122 7.4205 4.3735 -10.8428 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 0 166.11249999999995 AuxInfo=1/0/N:12,13,9,7,8,5,6,10,11,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:9.3,12.1/rA:32OO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s4;s2s3s10;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.706938 0.000000 4.334186 2.317884 0.000000 1.474597 2.873500 3.851673 0.000000 2.408392 4.365648 5.039479 1.546775 0.000000 2.490750 3.228429 4.319539 1.556640 2.547763 0.000000 2.953229 5.315597 6.376359 2.564370 1.545788 2.979399 0.000000 3.011496 4.424292 5.822226 2.565843 2.976760 1.545836 2.543208 0.000000 3.577976 5.515344 6.663586 3.005331 2.554836 2.552730 1.547128 1.546072 0.000000 2.480139 2.462740 2.507188 1.559108 2.534772 2.569696 3.926598 3.946564 4.423689 0.000000 2.968077 1.283701 1.385982 2.592251 3.923647 3.166006 5.150685 4.596532 5.458978 1.536152 0.000000 5.291379 2.767099 1.475119 5.045249 6.366306 5.321890 7.608841 6.757086 7.789324 3.872619 2.470595 0.000000 5.230397 3.690464 1.472074 4.471984 5.326675 5.021817 6.793160 6.556444 7.159014 2.946626 2.529621 2.500723 0.000000 2.597710 4.621321 5.179555 2.167892 1.107173 3.498049 2.188043 3.969647 3.513356 2.758606 4.132953 6.521922 5.388590 0.000000 3.375587 4.882289 5.118874 2.176225 1.110381 2.832776 2.186568 3.402427 2.844639 2.718985 4.208240 6.520371 5.136902 1.790318 0.000000 3.439513 3.861041 4.393138 2.185571 2.826143 1.111054 3.388697 2.181486 2.826368 2.763104 3.491942 5.471452 4.820252 3.833197 2.658133 0.000000 2.742880 2.599766 3.923178 2.187713 3.503084 1.106256 3.980441 2.190029 3.512978 2.815402 2.826777 4.671755 4.862451 4.328998 3.836672 1.787378 0.000000 2.622275 5.242502 6.609790 2.826702 2.165583 3.376935 1.106129 2.809579 2.178258 4.256858 5.297691 7.741127 7.196732 2.476285 3.086487 4.058071 4.197015 0.000000 3.942481 6.329162 7.213933 3.518517 2.184275 3.984924 1.107654 3.509901 2.195962 4.715018 6.057483 8.514898 7.471712 2.530427 2.502474 4.215150 5.029614 1.785594 0.000000 4.017025 5.018789 6.364603 3.523356 3.986741 2.185018 3.510434 1.107545 2.195409 4.748049 5.241103 7.181641 7.105778 5.024042 4.237858 2.504765 2.523348 3.822730 4.362413 0.000000 2.683238 4.301095 6.055903 2.822714 3.365590 2.169013 2.805064 1.107125 2.176530 4.271003 4.738818 6.874943 6.962834 4.170619 4.061951 3.086630 2.493414 2.617342 3.820710 1.785215 0.000000 4.325324 5.974599 6.787312 3.415565 2.838420 2.831207 2.185435 2.183409 1.111200 4.596977 5.723664 7.972515 7.092900 3.852953 2.677453 2.651064 3.840522 3.094857 2.512875 2.514015 3.093236 0.000000 4.337480 6.395881 7.703463 4.010346 3.514610 3.514274 2.190558 2.191476 1.107381 5.483752 6.462257 8.777915 8.251210 4.353403 3.853058 3.836332 4.356327 2.505717 2.538894 2.537879 2.507272 1.781727 0.000000 3.429221 3.270400 2.704914 2.185730 2.810028 2.768167 4.219062 4.191759 4.544364 1.106387 2.183952 4.128563 2.684718 3.187108 2.536408 2.498164 3.119787 4.790237 4.887413 4.853211 4.761505 4.445412 5.648705 0.000000 2.751575 3.066275 2.892779 2.176298 2.667174 3.511686 4.145991 4.729585 4.974245 1.109942 2.158189 4.264244 3.087993 2.425896 2.908549 3.738345 3.843707 4.391680 4.779428 5.636537 4.957024 5.187060 5.998442 1.783514 0.000000 1.004409 1.860689 3.823092 1.986864 3.263841 2.688014 3.884519 3.406311 4.290644 2.555467 2.474056 4.568718 4.935092 3.474529 4.111956 3.656285 2.519844 3.564793 4.909691 4.257035 3.013236 5.000637 5.046425 3.561782 2.961058 0.000000 4.943627 2.253713 2.098660 4.931156 6.374537 5.100217 7.465211 6.408361 7.574195 4.037605 2.506314 1.099937 3.418450 6.581068 6.679873 5.432170 4.304500 7.475902 8.446096 6.799205 6.382339 7.879957 8.488827 4.486328 4.522739 4.088943 0.000000 6.086746 3.563340 2.129631 5.664493 6.972809 5.706209 8.200383 7.154084 8.223280 4.501592 3.212360 1.106620 2.758428 7.239870 6.995212 5.686772 5.013093 8.431584 9.100246 7.438641 7.381811 8.293016 9.218105 4.523950 5.016614 5.386463 1.802605 0.000000 5.891941 3.489301 2.133165 5.767300 7.004611 6.241635 8.306484 7.671029 8.635646 4.507267 3.187980 1.106575 2.813264 7.003781 7.186034 6.425427 5.650207 8.384716 9.170676 8.170081 7.731639 8.849194 9.629715 4.819178 4.654871 5.181723 1.799342 1.798931 0.000000 6.049321 4.367591 2.110536 5.436805 6.265929 6.073873 7.757889 7.602576 8.207735 3.891470 3.334226 2.624069 1.105183 6.200427 6.109792 5.918819 5.864185 8.104773 8.411796 8.170704 7.947517 8.168575 9.295863 3.734158 3.832691 5.697716 3.663971 2.863543 2.498839 0.000000 5.819219 4.261691 2.145391 4.867572 5.691032 5.124654 7.100753 6.657055 7.271410 3.458853 3.139566 2.954501 1.108532 5.919723 5.333662 4.710171 4.956503 7.625422 7.762382 7.062813 7.197853 7.060897 8.365540 2.889270 3.819981 5.545116 3.871296 2.797211 3.444556 1.791618 0.000000 4.904033 3.954836 2.133793 4.064194 4.645834 4.844140 6.169025 6.319004 6.700302 2.531482 2.692807 3.418369 1.099600 4.589903 4.394185 4.625430 4.922192 6.619083 6.737050 6.977399 6.759014 6.610016 7.798226 2.200918 2.402137 4.812256 4.212937 3.814804 3.676019 1.780771 1.795035 0.000000 1.7752044 0.3944007 0.3746003 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= 167 167 167 167 167 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 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= 6786 NPrTT= 33741 LenC2= 6352 LenP2D= 21413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.61D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 167 167 167 167 167 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -596.539576524908 -596.521943390487 0.017633134422 -596.785986999310 -0.264043608824 -596.686563330958 0.099423668352 -596.861440473173 -0.174877142214 -596.889873949700 -0.028433476527 -596.890403318198 -0.000529368498 -596.890472281956 -0.000068963759 -596.890478970278 -0.000006688322 -596.890726051768 -0.000247081490 -596.890726438703 -0.000000386935 -596.890726342472 0.000000096230 -596.890726561125 -0.000000218653 -596.890726584348 -0.000000023223 -596.890726584924 -0.000000000576 -596.890726585007 -0.000000000083 -596.890726585020 -0.000000000013 -596.890726585 17 5.942540617949e+02 -3.147369111221e+03 1.078733947685e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 402653184 MDV= 301777577 LenX= 301777577 LenY= 301748912 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.29169956e+00 1.09776050e+00 9.30484559e-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 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008433390 -0.016236587 -0.027376167 -0.014239807 -0.064674262 -0.020667175 0.010158406 0.004245123 0.002278535 0.014754466 0.012584906 0.007748990 -0.000134223 0.001676420 -0.000497711 0.002297173 -0.005690236 0.004054716 -0.005661903 0.001243345 -0.005697675 -0.002931499 -0.006072648 0.001985632 -0.006382873 -0.003570733 -0.000198133 -0.009852674 0.010838561 0.001149273 0.024945676 0.046017154 0.016958106 -0.005754466 -0.007230905 -0.002752765 -0.003497995 0.000138410 -0.000221162 0.002656728 -0.001144864 0.000538624 0.000437719 0.001172274 0.003548011 -0.001256355 0.003244419 0.002743043 -0.001407948 0.002998862 -0.000825588 0.000982966 0.000690080 0.002493803 -0.001186202 0.002189406 0.000008500 0.000106172 -0.001023413 0.001822931 -0.000187351 0.001740850 0.000225220 0.001507236 0.002073460 0.002465477 -0.001481252 -0.000548165 -0.000190960 0.001954045 0.000548057 0.001520346 -0.000737155 -0.000528199 0.000550708 0.002422939 0.004124592 0.005052526 -0.001422549 0.007338085 0.001491896 0.001753211 0.001338538 0.002927160 0.002482066 0.002418972 -0.001230684 -0.000375842 -0.003721385 -0.000982573 -0.000570590 0.002137773 0.001276242 -0.000944728 0.001682109 -0.000199144 0.064674262 0.010353682 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -596.899495377572 -596.899510304765 -0.000014927193 -596.899510292996 0.000000011769 -596.899510334082 -0.000000041086 -596.899510336376 -0.000000002294 -596.899510336868 -0.000000000492 -596.899510336959 -0.000000000091 -596.899510336966 -0.000000000007 -596.899510337 8 5.938617738585e+02 -3.131948845520e+03 1.071211911740e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 402653184 MDV= 301777577 LenX= 301777577 LenY= 301748912 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 -18.739432 -18.718642 -14.046121 -10.007409 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57.414334 57.413253 57.397991 57.365633 57.381469 57.390028 80.072064 105.844542 105.845717 5.938617738585D+02 PT3264.400S 2018-03-22T03:35:53.000+01:00 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 N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.483335 -0.299773 -0.149458 0.391602 -0.482283 -0.539117 -0.408487 -0.397284 -0.390713 -0.599532 0.283500 -0.644913 -0.628517 0.214528 0.188856 0.192686 0.252051 0.226695 0.188848 0.191694 0.210644 0.185095 0.201257 0.223182 0.253407 0.365127 0.284191 0.228019 0.228430 0.238403 0.235024 0.240172 0.00000 -9.94385 -9.93017 -9.90865 -9.87886 -9.87624 -9.87475 -9.87235 -9.87229 -0.95233 -0.89353 -0.86198 -0.73371 -0.69810 -0.66928 -0.65483 -0.64770 -0.60909 -0.53678 -0.52057 -0.49760 -0.47642 -0.45084 -0.43886 -0.43377 -0.41284 -0.40648 -0.38419 -0.37795 -0.37616 -0.37265 -0.36710 -0.36116 -0.34593 -0.33283 -0.32564 -0.31478 -0.31076 -0.30445 -0.28579 -0.26977 -0.25466 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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 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 -18.73943 -18.71864 -14.04612 -10.00741 -9.94675 -9.94385 -9.93017 -9.90865 -9.87886 -9.87624 -9.87475 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 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 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13233 0.85945 0.93854 0.94033 1.20161 1.13739 1.10323 0.42285 0.35561 0.39899 1.13248 0.85926 0.96305 0.88168 1.28348 1.04190 1.06154 0.47156 0.24982 0.39151 1.15920 0.83111 0.82091 0.69143 0.96687 0.95863 1.14915 0.08508 0.08019 0.38987 1.17451 0.81391 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0.50263 0.20929 0.51086 0.26491 0.51054 0.26221 0.51071 0.25611 0.50990 0.25231 0.51395 0.22207 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 N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.490329 -0.336272 -0.132439 0.363079 -0.464088 -0.504408 -0.404076 -0.386789 -0.390065 -0.615336 0.295414 -0.624779 -0.636257 0.209331 0.180835 0.177981 0.239241 0.230928 0.184432 0.186526 0.217076 0.179323 0.200855 0.227988 0.254293 0.363030 0.288077 0.224231 0.227251 0.233177 0.237785 0.263983 0.00000 1.49001214e+00 1.31055673e+00 1.10782209e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7872 3.3311 2.8158 5.7765 -68.0201 -79.8676 -83.8822 4.5537 1.0072 -0.9738 9.2366 -2.6110 -6.6256 4.5537 1.0072 -0.9738 71.6686 0.9049 -11.9064 5.3712 8.1425 3.1772 8.6907 1.3216 -5.5337 1.0465 -3034.3173 -583.5585 -389.8348 -10.5338 25.9868 -18.3764 9.8424 -6.3250 9.7247 -627.1476 -616.3492 -154.5671 1.6300 5.0911 -11.0071 0 -596.8995103 3.24E-9 1.25E-5 6.8671574,-1.9412177,-4.9259396,3.3855614,0.748857,-0.7239744 C01 [X(C10H19N1O2)] 1.4900121 1.3105567 1.1078221 @ -0.000001933 -0.000002944 -0.000012553 0.000001382 -0.000042003 -0.000003222 0.000015437 0.000027525 -0.000004400 -0.000000828 -0.000001230 0.000013393 -0.000007455 0.000007388 0.000005429 -0.000000769 -0.000012652 -0.000003255 -0.000002970 0.000002240 -0.000003728 0.000003313 -0.000010152 -0.000005950 -0.000003795 -0.000003237 0.000006969 -0.000004277 0.000052638 0.000017100 0.000015814 0.000039089 -0.000010693 -0.000023715 -0.000007730 -0.000025775 -0.000021744 -0.000033159 -0.000010940 -0.000003577 0.000009156 0.000008357 0.000001112 -0.000007129 0.000015621 -0.000002108 -0.000000046 -0.000002279 -0.000000890 -0.000005291 -0.000004455 -0.000000013 0.000005135 0.000005381 0.000001781 0.000003804 0.000014955 0.000004862 -0.000008090 -0.000004408 0.000000107 0.000001592 -0.000007929 0.000003196 -0.000005091 0.000009312 0.000005149 -0.000004872 -0.000000153 0.000006921 -0.000024236 0.000006852 -0.000005764 -0.000004501 0.000000893 -0.000007036 0.000012447 -0.000011195 0.000000286 0.000002539 -0.000012809 0.000011521 -0.000014967 -0.000002530 0.000005470 0.000016428 0.000005293 0.000006570 0.000007271 0.000003223 0.000003695 -0.000002619 0.000004112 0.000000257 0.000002697 0.000009385 166.11249999999995 AuxInfo=1/0/N:12,13,9,7,8,5,6,10,11,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:9.3,12.1/rA:32OO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s4;s2s3s10;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000279891 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:12,13,9,7,8,5,6,10,11,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:9.3,12.1/rA:32OO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s4;s2s3s10;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26765.inp" -scrdir="/scratch/" chk=000279891-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 000279891 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000067 0.000025 0.033241 0.009759 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.369867e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 869.9756737172 168 388 168 51 51 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 0 166.11249999999995 AuxInfo=1/0/N:12,13,9,7,8,5,6,10,11,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:9.3,12.1/rA:32OO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s4;s2s3s10;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.706938 0.000000 4.334186 2.317884 0.000000 1.474598 2.873500 3.851674 0.000000 2.408392 4.365647 5.039479 1.546774 0.000000 2.490750 3.228429 4.319539 1.556640 2.547762 0.000000 2.953229 5.315597 6.376359 2.564370 1.545788 2.979399 0.000000 3.011496 4.424291 5.822226 2.565842 2.976760 1.545836 2.543209 0.000000 3.577976 5.515344 6.663586 3.005331 2.554836 2.552730 1.547128 1.546073 0.000000 2.480139 2.462740 2.507188 1.559108 2.534772 2.569695 3.926598 3.946563 4.423689 0.000000 2.968077 1.283701 1.385982 2.592251 3.923646 3.166006 5.150684 4.596531 5.458978 1.536152 0.000000 5.291379 2.767099 1.475119 5.045249 6.366305 5.321889 7.608840 6.757085 7.789323 3.872620 2.470595 0.000000 5.230397 3.690463 1.472073 4.471984 5.326675 5.021816 6.793160 6.556444 7.159014 2.946626 2.529621 2.500723 0.000000 2.597710 4.621321 5.179555 2.167891 1.107173 3.498049 2.188042 3.969647 3.513356 2.758606 4.132953 6.521922 5.388591 0.000000 3.375587 4.882289 5.118875 2.176225 1.110381 2.832776 2.186567 3.402427 2.844640 2.718985 4.208240 6.520371 5.136902 1.790319 0.000000 3.439513 3.861040 4.393138 2.185570 2.826142 1.111054 3.388697 2.181486 2.826368 2.763104 3.491941 5.471452 4.820252 3.833197 2.658133 0.000000 2.742880 2.599766 3.923179 2.187713 3.503084 1.106256 3.980441 2.190029 3.512978 2.815402 2.826778 4.671755 4.862451 4.328998 3.836672 1.787378 0.000000 2.622276 5.242503 6.609791 2.826702 2.165584 3.376936 1.106130 2.809580 2.178259 4.256858 5.297691 7.741127 7.196733 2.476285 3.086488 4.058071 4.197016 0.000000 3.942482 6.329162 7.213933 3.518517 2.184275 3.984924 1.107654 3.509902 2.195962 4.715018 6.057483 8.514898 7.471712 2.530426 2.502474 4.215150 5.029614 1.785594 0.000000 4.017026 5.018789 6.364604 3.523357 3.986742 2.185019 3.510434 1.107545 2.195409 4.748049 5.241103 7.181641 7.105778 5.024042 4.237859 2.504766 2.523348 3.822731 4.362414 0.000000 2.683238 4.301095 6.055903 2.822714 3.365591 2.169013 2.805065 1.107126 2.176530 4.271003 4.738818 6.874943 6.962835 4.170619 4.061951 3.086631 2.493414 2.617342 3.820710 1.785216 0.000000 4.325325 5.974599 6.787313 3.415564 2.838420 2.831207 2.185435 2.183409 1.111200 4.596976 5.723664 7.972515 7.092900 3.852953 2.677453 2.651063 3.840522 3.094857 2.512875 2.514015 3.093237 0.000000 4.337480 6.395880 7.703463 4.010345 3.514610 3.514273 2.190558 2.191476 1.107381 5.483751 6.462256 8.777914 8.251209 4.353402 3.853058 3.836331 4.356327 2.505717 2.538894 2.537879 2.507272 1.781727 0.000000 3.429221 3.270400 2.704914 2.185730 2.810028 2.768167 4.219062 4.191759 4.544364 1.106387 2.183952 4.128563 2.684717 3.187109 2.536409 2.498164 3.119788 4.790237 4.887414 4.853212 4.761505 4.445412 5.648705 0.000000 2.751575 3.066275 2.892779 2.176299 2.667173 3.511686 4.145991 4.729585 4.974246 1.109942 2.158189 4.264244 3.087993 2.425896 2.908549 3.738345 3.843708 4.391681 4.779428 5.636538 4.957024 5.187060 5.998442 1.783514 0.000000 1.004409 1.860689 3.823093 1.986865 3.263841 2.688014 3.884520 3.406310 4.290644 2.555467 2.474055 4.568717 4.935092 3.474529 4.111956 3.656286 2.519844 3.564794 4.909691 4.257036 3.013235 5.000638 5.046425 3.561782 2.961058 0.000000 4.943627 2.253713 2.098660 4.931156 6.374537 5.100217 7.465211 6.408361 7.574195 4.037605 2.506314 1.099936 3.418449 6.581068 6.679873 5.432170 4.304500 7.475903 8.446096 6.799205 6.382339 7.879957 8.488827 4.486328 4.522739 4.088943 0.000000 6.086746 3.563340 2.129631 5.664493 6.972808 5.706209 8.200382 7.154084 8.223280 4.501592 3.212359 1.106620 2.758427 7.239869 6.995212 5.686772 5.013093 8.431584 9.100245 7.438641 7.381811 8.293016 9.218104 4.523950 5.016614 5.386463 1.802605 0.000000 5.891940 3.489301 2.133165 5.767300 7.004611 6.241635 8.306484 7.671029 8.635646 4.507267 3.187980 1.106576 2.813264 7.003780 7.186034 6.425426 5.650207 8.384717 9.170676 8.170081 7.731638 8.849193 9.629714 4.819177 4.654871 5.181722 1.799341 1.798930 0.000000 6.049321 4.367591 2.110535 5.436805 6.265929 6.073872 7.757889 7.602575 8.207735 3.891470 3.334226 2.624069 1.105183 6.200427 6.109792 5.918819 5.864185 8.104773 8.411795 8.170704 7.947517 8.168575 9.295862 3.734157 3.832691 5.697716 3.663970 2.863543 2.498839 0.000000 5.819219 4.261691 2.145391 4.867572 5.691032 5.124653 7.100752 6.657055 7.271410 3.458853 3.139567 2.954501 1.108532 5.919723 5.333661 4.710171 4.956504 7.625422 7.762381 7.062814 7.197854 7.060897 8.365540 2.889269 3.819981 5.545117 3.871296 2.797212 3.444556 1.791618 0.000000 4.904033 3.954835 2.133792 4.064194 4.645834 4.844140 6.169025 6.319004 6.700302 2.531483 2.692807 3.418369 1.099599 4.589903 4.394185 4.625429 4.922192 6.619083 6.737050 6.977399 6.759014 6.610016 7.798226 2.200917 2.402137 4.812256 4.212936 3.814803 3.676019 1.780771 1.795034 0.000000 C10H19NO2 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 0 166.11249999999995 AuxInfo=1/0/N:12,13,9,7,8,5,6,10,11,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:9.3,12.1/rA:32OO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s4;s2s3s10;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7752044 0.3944008 0.3746003 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= 6786 NPrTT= 33741 LenC2= 6352 LenP2D= 21413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.61D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 167 167 167 167 167 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -596.551344624608 -596.488318284390 0.063026340218 -596.773753091413 -0.285434807023 -596.655216107207 0.118536984205 -596.864289687000 -0.209073579792 -596.898364305835 -0.034074618835 -596.899039374073 -0.000675068238 -596.899182074900 -0.000142700827 -596.899194449762 -0.000012374862 -596.899195744880 -0.000001295119 -596.899506880012 -0.000311135131 -596.899507153354 -0.000000273342 -596.899507106903 0.000000046451 -596.899507170534 -0.000000063631 -596.899507177794 -0.000000007259 -596.899507177987 -0.000000000193 -596.899507178030 -0.000000000043 -596.899507178027 0.000000000002 -596.899507178 18 5.938617768373e+02 -3.131948944793e+03 1.071211987061e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289212. IVT= 105586 IEndB= 105586 NGot= 402653184 MDV= 301777293 LenX= 301777293 LenY= 301748628 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= 14196 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103192954. 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= 14196 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= 6.03D-15 1.01D-09 XBig12= 1.34D+02 5.92D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.03D-15 1.01D-09 XBig12= 2.31D+01 1.78D+00. 96 vectors produced by pass 2 Test12= 6.03D-15 1.01D-09 XBig12= 5.33D-02 2.69D-02. 96 vectors produced by pass 3 Test12= 6.03D-15 1.01D-09 XBig12= 1.44D-05 3.04D-04. 43 vectors produced by pass 4 Test12= 6.03D-15 1.01D-09 XBig12= 7.61D-10 4.16D-06. 3 vectors produced by pass 5 Test12= 6.03D-15 1.01D-09 XBig12= 4.53D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-15 Solved reduced A of dimension 430 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.105 -3.119 110.013 5.604 -2.422 98.294 205.334 -14.550 196.903 17.026 -19.941 172.484 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1517.800S 2018-03-22T03:43:11.000+01:00 -18.73943 -18.71864 -14.04611 -10.00741 -9.94674 -9.94386 -9.93017 -9.90865 -9.87886 -9.87624 -9.87475 -9.87235 -9.87229 -0.95233 -0.89353 -0.86198 -0.73371 -0.69810 -0.66928 -0.65483 -0.64770 -0.60909 -0.53678 -0.52057 -0.49760 -0.47642 -0.45084 -0.43886 -0.43377 -0.41284 -0.40648 -0.38419 -0.37795 -0.37616 -0.37265 -0.36710 -0.36116 -0.34592 -0.33283 -0.32564 -0.31478 -0.31076 -0.30444 -0.28579 -0.26977 -0.25465 -0.25283 -0.24396 -0.21417 -0.20552 -0.18908 -0.03109 0.06378 0.07347 0.07506 0.08927 0.09931 0.10881 0.11443 0.12541 0.12756 0.13335 0.13778 0.14478 0.14583 0.15453 0.16396 0.16831 0.17763 0.18409 0.18639 0.18801 0.19456 0.19926 0.20870 0.21345 0.22174 0.22410 0.22882 0.23328 0.24206 0.24750 0.25344 0.27130 0.27318 0.27894 0.29975 0.30150 0.30518 0.31984 0.32445 0.32702 0.34659 0.36579 0.37362 0.37799 0.39347 0.40191 0.42374 0.42800 0.44547 0.44932 0.46916 0.46975 0.49215 0.49591 0.51666 0.52585 0.53916 0.55321 0.57169 0.59070 0.64463 0.66656 0.67512 0.71071 0.74738 0.79016 0.81547 0.83427 0.83784 0.86687 0.87072 0.89142 0.91903 0.93349 0.95775 0.96799 0.99233 0.99470 1.01495 1.02394 1.05750 1.06530 1.08123 1.09238 1.10219 1.11800 1.13099 1.13584 1.15620 1.16199 1.18693 1.19495 1.21678 1.23580 1.24257 1.27834 1.31005 1.40648 1.41781 1.45371 1.49262 1.69496 1.79162 22.41473 22.51773 22.52288 22.56173 22.59714 22.62588 22.67296 22.68946 22.69279 22.71061 31.49538 41.55773 41.60274 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 N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.490290 -0.336274 -0.132405 0.362950 -0.464070 -0.504412 -0.404114 -0.386735 -0.390100 -0.615331 0.295412 -0.624786 -0.636268 0.209347 0.180842 0.177983 0.239252 0.230944 0.184445 0.186522 0.217071 0.179339 0.200858 0.227985 0.254309 0.363025 0.288077 0.224233 0.227248 0.233174 0.237786 0.263981 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.127265 -0.336274 -0.132405 0.362950 -0.073881 -0.087176 0.011275 0.016859 -0.009903 -0.133037 0.295412 0.114771 0.098674 0.00000 -1.53012062e+00 1.25677880e+00 -1.11535005e+00 1.50105307e+02 -3.11912368e+00 1.10012597e+02 5.60392380e+00 -2.42153061e+00 9.82936372e+01 -21.6533 -4.6885 -0.0003 0.0002 0.0005 14.6365 28.7576 67.8506 78.7970 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 28.5799 67.7323 78.7741 102.9381 135.7393 152.0062 180.6785 207.5221 237.1784 245.4234 258.4621 308.0272 332.8101 387.8648 403.8667 409.0890 430.4084 477.2700 482.7987 549.2031 598.0105 634.7779 705.9053 726.2312 774.0837 793.3373 831.3087 850.2552 875.2058 916.7461 931.2034 947.5339 968.2682 974.8716 1051.5195 1053.5316 1063.9128 1084.0587 1091.2179 1095.7865 1127.2851 1139.8835 1141.4235 1153.2052 1174.4973 1225.9986 1240.4237 1260.8750 1262.1767 1281.4047 1294.5210 1323.9445 1336.8723 1343.6793 1344.1466 1357.1478 1393.4139 1406.3287 1411.2811 1422.7414 1442.8705 1446.9261 1456.8917 1461.2218 1467.8549 1472.3341 1475.2830 1479.5491 1490.7539 1500.0305 1573.7139 2955.4292 2955.6610 2962.6381 2965.2245 2969.7825 2974.0641 2984.6406 2987.8729 3024.0674 3029.0210 3034.6372 3038.9237 3046.6463 3047.4003 3050.2397 3056.4244 3117.2901 3123.8892 3329.3044 2.5095 2.4354 1.6150 2.8387 3.2557 1.1906 2.5903 2.4115 3.0306 2.6572 3.5561 2.5739 2.3615 3.2583 2.2268 2.4294 2.9832 2.6642 2.1922 3.1135 3.7836 2.9750 1.2483 2.6220 1.8373 3.4168 2.6449 1.6593 2.5678 2.1227 1.5579 2.6147 2.4028 2.0560 1.3877 2.0300 1.6042 1.8326 1.2419 1.6281 1.6569 1.7357 1.4191 1.6887 1.7661 1.3830 4.9495 1.3605 1.2611 1.4458 1.4851 1.3698 1.4274 1.4225 1.4492 1.4492 2.2346 1.7485 1.1896 1.1188 1.2155 1.0917 1.0882 1.1004 1.0824 1.0674 1.0960 1.0634 1.0480 1.2471 4.4161 1.0637 1.0636 1.0616 1.0404 1.0614 1.0366 1.0621 1.0631 1.0962 1.0976 1.0966 1.0971 1.1023 1.0972 1.1013 1.1020 1.0968 1.0974 1.0649 0.0012 0.0066 0.0059 0.0177 0.0353 0.0162 0.0498 0.0612 0.1004 0.0943 0.1400 0.1439 0.1541 0.2888 0.2140 0.2395 0.3256 0.3576 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