Gaussian 09 GINC-KIMIK2031 CBGUSER 000243669 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.10399999999993 0 1 AuxInfo=1/0/N:15,10,14,13,12,9,8,6,11,7,5,4,3,2,1/CRV:9.3,11.1/rA:33OOOOO1CCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s2;s2s6;s4s6;s7;s3s5s7;s3;s12;s4;s13;s6;s8;s8;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32420.inp" -scrdir="/scratch/" chk=000243669.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 000243669 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 6 7 7 8 11 12 9 14 11 8 9 16 10 11 17 18 19 20 21 22 23 13 24 25 15 26 27 28 29 30 31 32 33 1.4565 1.433 1.4303 1.4554 1.3664 1.465 1.4472 1.4395 1.2073 1.5391 1.5329 1.1111 1.5067 1.5654 1.1035 1.1015 1.1039 1.1082 1.0998 1.1015 1.1004 1.5259 1.1043 1.1034 1.5238 1.1087 1.1107 1.0943 1.0972 1.0939 1.0963 1.0972 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 11 9 1 1 1 8 8 9 1 1 1 2 2 10 2 2 2 6 6 17 4 4 4 6 6 19 7 7 7 21 21 22 3 3 5 3 3 3 13 13 24 12 12 12 15 15 26 4 4 4 28 28 29 13 13 13 31 31 32 1 2 3 4 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 14 14 14 14 14 14 15 15 15 15 15 15 7 8 12 14 8 9 16 9 16 16 2 10 11 10 11 11 6 17 18 17 18 18 6 19 20 19 20 20 21 22 23 22 23 23 5 7 7 13 24 25 24 25 25 15 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 109.6991 109.3197 118.2549 113.1458 104.6399 107.397 104.383 114.1759 113.6303 111.653 106.5538 109.2809 107.8343 110.4564 107.1617 115.1759 105.4544 107.1254 104.662 113.8975 114.211 110.6556 103.1041 109.5627 110.8533 111.3121 112.5029 109.3608 110.9474 111.7201 110.6521 107.8761 107.6745 107.8083 122.6236 109.4256 127.9437 108.9748 101.0103 108.9441 113.4534 112.8526 110.863 110.9812 109.7294 109.4907 110.5149 110.3367 105.6488 110.6392 102.4591 110.5579 110.851 111.2331 110.7903 111.9521 110.9069 111.7597 107.2079 107.6666 107.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 6 8 8 8 7 7 7 12 12 11 11 11 14 14 14 9 9 9 1 1 1 9 9 9 16 16 16 1 1 1 8 8 8 16 16 16 1 1 1 2 2 2 11 11 11 1 1 2 2 10 10 3 3 3 24 24 24 25 25 25 12 12 12 26 26 26 27 27 27 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 6 6 6 7 7 7 7 7 7 8 8 8 11 11 12 12 12 9 9 9 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 8 9 16 2 10 11 1 10 11 6 17 18 5 7 13 24 25 6 19 20 28 29 30 2 17 18 2 17 18 2 17 18 4 19 20 4 19 20 4 19 20 21 22 23 21 22 23 21 22 23 3 5 3 5 3 5 15 26 27 15 26 27 15 26 27 31 32 33 31 32 33 31 32 33 -12.7947 108.9019 -132.4432 20.7978 140.1549 -93.9734 -20.565 -139.1548 94.6609 12.467 -109.2001 133.2734 -0.2034 -179.3071 -81.6642 158.6223 41.8547 172.4931 -68.9033 51.8838 -61.4883 -179.7009 62.1937 0.1916 117.3631 -114.1548 -116.9378 0.2337 128.7158 113.428 -129.4005 -0.9184 170.198 52.8211 -70.3264 -74.2723 168.3507 45.2032 56.3406 -61.0363 175.8161 41.4152 161.8327 -78.0376 158.329 -81.2535 38.8762 -80.1155 40.302 160.4317 -135.6819 45.2753 109.9499 -69.0929 -13.3717 167.5855 -170.5073 -48.0769 67.4487 -58.8336 63.5967 179.1223 68.3315 -169.2381 -53.7126 60.9585 -179.3445 -59.9177 -61.0148 58.6821 178.109 -177.4918 -57.7948 61.632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7254 LenP2D= 23599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.28D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00282 0.00348 0.00418 0.00450 0.00678 0.00882 0.01032 0.01170 0.01866 0.02195 0.03772 0.04023 0.04153 0.04535 0.04872 0.04890 0.05019 0.05510 0.05535 0.05571 0.05608 0.05683 0.05773 0.05875 0.05995 0.06074 0.07948 0.08075 0.09001 0.09967 0.10494 0.10726 0.10786 0.11102 0.11618 0.11994 0.12775 0.13338 0.13766 0.15195 0.15593 0.15919 0.15982 0.15993 0.16000 0.16002 0.16025 0.16137 0.16383 0.16526 0.20226 0.21800 0.22052 0.22349 0.22642 0.24906 0.25151 0.25327 0.26396 0.27380 0.28463 0.29596 0.29763 0.30109 0.31894 0.32516 0.32544 0.32729 0.32905 0.33077 0.33248 0.33292 0.33326 0.33423 0.33554 0.33623 0.33668 0.33811 0.33998 0.34034 0.34057 0.34106 0.34317 0.34357 0.35749 0.37229 0.38503 0.39111 0.39859 0.41619 0.51279 0.90831 RFO step: Lambda=-3.58486120D-07. 1 2 3 0.00241376 0.00000383 0.00000000 0.00000273 0.00000122 0.00000122 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 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 2.82222 2.77912 2.78501 2.81036 2.61879 2.83167 2.77739 2.76075 2.37037 2.93081 2.89029 2.08724 2.87035 2.94566 2.08754 2.07638 2.09936 2.09574 2.08292 2.07963 2.08174 2.90007 2.08339 2.08812 2.91956 2.09049 2.08886 2.09885 2.08149 2.09964 2.09046 2.08668 2.08979 1.89391 1.84435 2.03585 1.95697 1.82947 1.91141 1.86621 1.98385 1.94607 1.92089 1.84944 1.91933 1.89426 1.91092 1.86398 2.01790 1.81666 1.92864 1.85925 1.94105 1.98317 1.92992 1.83782 1.92991 1.94482 1.92599 1.91836 1.90630 1.92279 1.92904 1.89165 1.89638 1.90644 1.91750 2.16185 1.95066 2.16944 1.93497 1.80954 1.89508 1.95161 1.94115 1.92666 1.93710 1.90409 1.90442 1.92160 1.92002 1.87545 1.94496 1.85670 1.94419 1.91075 1.89767 1.90899 1.94414 1.93075 1.94251 1.88020 1.88384 1.87978 0.01962 2.15411 -2.04822 0.32983 2.39348 -1.66664 -0.56158 -2.63080 1.45560 0.56369 -1.52166 2.66442 -0.00417 -3.09418 -1.52339 2.66293 0.61403 3.12887 -1.07394 1.04974 -1.05582 -3.13734 1.06688 -0.35552 1.72138 -2.37069 -2.44214 -0.36524 1.82587 1.65747 -2.54882 -0.35771 3.09645 1.01346 -1.09005 -1.14734 3.05286 0.94935 1.04964 -1.03335 -3.13686 1.05400 -3.13321 -1.03097 3.07930 -1.10791 0.99433 -1.09830 0.99767 3.09991 -2.46663 0.72680 1.82962 -1.26013 -0.30120 2.89223 -3.07052 -0.95016 1.09406 -1.06052 1.05983 3.10406 1.10227 -3.06056 -1.01633 1.04784 3.13858 -1.05547 -1.06222 1.02852 3.11766 -3.12592 -1.03518 1.05396 0.00004 0.00008 -0.00016 -0.00005 0.00006 0.00000 -0.00001 -0.00001 -0.00001 -0.00006 0.00002 0.00002 -0.00002 -0.00016 -0.00004 0.00005 -0.00001 -0.00001 -0.00003 0.00002 -0.00003 -0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 0.00000 0.00007 0.00004 0.00003 -0.00004 0.00003 0.00001 0.00005 0.00001 -0.00006 -0.00004 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00003 0.00001 0.00003 -0.00004 0.00002 -0.00001 0.00002 -0.00003 -0.00003 0.00006 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00006 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00005 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 0.00003 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00004 0.00002 0.00000 0.00006 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00024 -0.00014 0.00009 0.00004 -0.00001 -0.00001 -0.00005 -0.00012 0.00005 0.00007 0.00000 -0.00016 -0.00003 0.00008 0.00000 -0.00004 -0.00005 0.00000 -0.00003 0.00001 0.00003 -0.00003 0.00002 -0.00001 -0.00004 -0.00008 -0.00004 -0.00007 -0.00008 -0.00005 -0.00007 0.00008 0.00021 0.00016 0.00014 -0.00005 0.00018 -0.00009 -0.00008 0.00018 -0.00013 -0.00011 -0.00007 0.00003 0.00008 -0.00024 0.00027 0.00007 -0.00019 -0.00028 0.00048 -0.00021 0.00009 0.00013 -0.00010 -0.00018 0.00006 0.00000 0.00008 -0.00009 -0.00006 0.00000 0.00008 0.00004 0.00002 -0.00015 0.00024 -0.00009 0.00010 -0.00005 0.00003 -0.00009 0.00004 -0.00004 -0.00005 -0.00003 -0.00001 -0.00001 0.00001 0.00009 -0.00007 0.00009 -0.00012 0.00004 -0.00001 0.00008 0.00000 0.00003 0.00001 0.00001 -0.00005 -0.00001 -0.00040 -0.00043 -0.00054 0.00012 0.00012 0.00044 0.00019 0.00029 0.00006 -0.00037 -0.00089 -0.00072 -0.00048 -0.00051 -0.00012 -0.00004 0.00002 0.00014 0.00024 0.00016 0.00012 0.00005 -0.00003 0.00052 0.00058 0.00092 0.00038 0.00044 0.00078 0.00047 0.00053 0.00087 -0.00191 -0.00191 -0.00205 -0.00190 -0.00190 -0.00204 -0.00183 -0.00182 -0.00196 0.00021 0.00021 0.00021 0.00008 0.00009 0.00009 0.00002 0.00003 0.00002 0.00166 0.00163 0.00189 0.00186 0.00179 0.00175 0.00015 0.00008 0.00017 0.00010 0.00003 0.00012 0.00001 -0.00005 0.00004 0.00013 0.00016 0.00017 0.00020 0.00024 0.00025 0.00009 0.00012 0.00013 0.00019 0.00033 -0.00037 0.00000 0.00016 -0.00010 -0.00009 -0.00002 0.00004 -0.00022 0.00002 -0.00001 -0.00005 -0.00053 -0.00012 0.00012 -0.00003 0.00001 -0.00006 0.00009 -0.00007 -0.00002 0.00005 -0.00003 0.00003 -0.00003 -0.00001 -0.00002 -0.00006 -0.00002 -0.00004 -0.00003 -0.00002 -0.00006 0.00038 -0.00003 -0.00005 0.00011 0.00001 0.00023 0.00046 -0.00018 -0.00059 -0.00007 0.00002 -0.00016 -0.00002 0.00030 -0.00007 0.00004 -0.00004 0.00010 -0.00005 -0.00019 0.00014 -0.00014 0.00026 -0.00010 -0.00032 0.00040 -0.00010 0.00017 -0.00014 -0.00013 -0.00003 0.00019 -0.00005 0.00010 0.00007 -0.00022 -0.00012 -0.00005 0.00000 0.00002 0.00009 0.00005 -0.00024 0.00005 0.00017 0.00000 -0.00001 0.00006 0.00013 -0.00017 -0.00003 -0.00001 -0.00001 0.00009 -0.00004 -0.00001 -0.00001 0.00006 0.00000 0.00002 -0.00033 0.00029 -0.00028 -0.00008 -0.00013 -0.00032 0.00043 0.00046 0.00036 -0.00058 -0.00052 -0.00073 -0.00012 0.00090 -0.00074 -0.00067 -0.00070 0.00139 0.00107 0.00105 -0.00025 -0.00021 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-0.00003 -0.00005 0.00031 -0.00031 -0.00002 -0.00010 0.00003 -0.00007 0.00013 0.00001 -0.00029 0.00002 0.00015 -0.00001 0.00000 0.00015 0.00006 -0.00008 -0.00015 0.00004 -0.00003 0.00017 -0.00004 0.00002 0.00000 0.00006 -0.00005 0.00001 -0.00072 -0.00013 -0.00082 0.00004 -0.00002 0.00012 0.00062 0.00075 0.00042 -0.00095 -0.00141 -0.00145 -0.00060 0.00039 -0.00086 -0.00071 -0.00069 0.00153 0.00131 0.00121 -0.00013 -0.00016 -0.00023 0.00117 0.00118 0.00152 0.00069 0.00070 0.00104 0.00136 0.00137 0.00171 -0.00216 -0.00222 -0.00229 -0.00172 -0.00177 -0.00184 -0.00201 -0.00207 -0.00214 0.00300 0.00299 0.00275 0.00279 0.00278 0.00254 0.00306 0.00305 0.00281 0.00281 0.00380 0.00304 0.00403 0.00278 0.00377 -0.00001 -0.00020 0.00007 -0.00019 -0.00038 -0.00010 -0.00013 -0.00032 -0.00004 0.00031 0.00038 0.00040 0.00049 0.00056 0.00058 0.00031 0.00038 0.00040 2.82240 2.77943 2.78439 2.81022 2.61904 2.83161 2.77729 2.76072 2.37036 2.93046 2.89036 2.08730 2.87030 2.94497 2.08739 2.07658 2.09934 2.09571 2.08280 2.07973 2.08163 2.90006 2.08347 2.08806 2.91961 2.09044 2.08882 2.09876 2.08139 2.09956 2.09034 2.08661 2.08970 1.89394 1.84493 2.03598 1.95706 1.82953 1.91159 1.86635 1.98423 1.94607 1.92017 1.84926 1.91927 1.89413 1.91099 1.86403 2.01810 1.81677 1.92842 1.85906 1.94148 1.98276 1.93015 1.83781 1.93007 1.94454 1.92574 1.91876 1.90629 1.92287 1.92884 1.89152 1.89644 1.90666 1.91747 2.16180 1.95097 2.16913 1.93495 1.80944 1.89511 1.95154 1.94128 1.92667 1.93680 1.90411 1.90458 1.92159 1.92002 1.87560 1.94502 1.85662 1.94404 1.91078 1.89764 1.90915 1.94410 1.93078 1.94251 1.88026 1.88380 1.87978 0.01890 2.15398 -2.04904 0.32987 2.39347 -1.66652 -0.56096 -2.63005 1.45602 0.56273 -1.52307 2.66297 -0.00476 -3.09379 -1.52424 2.66222 0.61334 3.13040 -1.07263 1.05095 -1.05595 -3.13750 1.06665 -0.35435 1.72256 -2.36917 -2.44145 -0.36454 1.82691 1.65883 -2.54745 -0.35599 3.09429 1.01125 -1.09234 -1.14906 3.05109 0.94750 1.04763 -1.03541 -3.13900 1.05700 -3.13022 -1.02822 3.08209 -1.10513 0.99687 -1.09524 1.00072 3.10272 -2.46382 0.73060 1.83267 -1.25610 -0.29842 2.89600 -3.07053 -0.95036 1.09414 -1.06071 1.05945 3.10395 1.10214 -3.06088 -1.01638 1.04815 3.13896 -1.05507 -1.06174 1.02908 3.11824 -3.12561 -1.03480 1.05436 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000030 0.008036 0.002414 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.426443e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 6 7 7 8 11 12 9 14 11 8 9 16 10 11 17 18 19 20 21 22 23 13 24 25 15 26 27 28 29 30 31 32 33 1.4935 1.4706 1.4738 1.4872 1.3858 1.4985 1.4697 1.4609 1.2543 1.5509 1.5295 1.1045 1.5189 1.5588 1.1047 1.0988 1.1109 1.109 1.1022 1.1005 1.1016 1.5347 1.1025 1.105 1.545 1.1062 1.1054 1.1107 1.1015 1.1111 1.1062 1.1042 1.1059 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 11 9 1 1 1 8 8 9 1 1 1 2 2 10 2 2 2 6 6 17 4 4 4 6 6 19 7 7 7 21 21 22 3 3 5 3 3 3 13 13 24 12 12 12 15 15 26 4 4 4 28 28 29 13 13 13 31 31 32 1 2 3 4 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 14 14 14 14 14 14 15 15 15 15 15 15 7 8 12 14 8 9 16 9 16 16 2 10 11 10 11 11 6 17 18 17 18 18 6 19 20 19 20 20 21 22 23 22 23 23 5 7 7 13 24 25 24 25 25 15 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 108.5132 105.6732 116.6457 112.1263 104.8207 109.5155 106.9259 113.6664 111.5016 110.0591 105.9649 109.9696 108.5332 109.4879 106.7979 115.6169 104.0869 110.5032 106.5269 111.214 113.6271 110.5762 105.2994 110.5758 111.4301 110.3511 109.9141 109.223 110.1676 110.5259 108.3836 108.6546 109.2307 109.8647 123.8647 111.7645 124.2996 110.8658 103.6789 108.5801 111.8187 111.2197 110.3894 110.9874 109.0962 109.1155 110.0994 110.0089 107.4551 111.4379 106.3812 111.3941 109.4777 108.7284 109.377 111.3911 110.6241 111.2977 107.7275 107.9364 107.7032 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 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 7 7 7 6 6 6 8 8 8 7 7 7 12 12 11 11 11 14 14 14 9 9 9 1 1 1 9 9 9 16 16 16 1 1 1 8 8 8 16 16 16 1 1 1 2 2 2 11 11 11 1 1 2 2 10 10 3 3 3 24 24 24 25 25 25 12 12 12 26 26 26 27 27 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 6 6 6 7 7 7 7 7 7 8 8 8 11 11 12 12 12 9 9 9 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 8 9 16 2 10 11 1 10 11 6 17 18 5 7 13 24 25 6 19 20 28 29 30 2 17 18 2 17 18 2 17 18 4 19 20 4 19 20 4 19 20 21 22 23 21 22 23 21 22 23 3 5 3 5 3 5 15 26 27 15 26 27 15 26 27 31 32 33 31 32 33 31 32 1.1241 123.4214 -117.3544 18.8981 137.1365 -95.4915 -32.1761 -150.734 83.3996 32.2969 -87.1845 152.6598 -0.2387 -177.2836 -87.2836 152.5747 35.1812 179.2712 -61.5321 60.1457 -60.4941 -179.7563 61.1277 -20.3696 98.628 -135.8304 -139.9243 -20.9267 104.6148 94.9658 -146.0366 -20.4951 177.4134 58.0671 -62.4553 -65.7377 174.916 54.3935 60.1398 -59.2065 -179.729 60.3898 -179.5197 -59.0704 176.431 -63.4786 56.9707 -62.928 57.1625 177.6117 -141.3277 41.6425 104.8298 -72.1999 -17.2575 165.7127 -175.9276 -54.4402 62.6853 -60.7636 60.7238 177.8493 63.1555 -175.3571 -58.2317 60.0366 179.8273 -60.4738 -60.8608 58.9299 178.6288 -179.102 -59.3113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.10399999999993 AuxInfo=1/0/N:15,10,14,13,12,9,8,6,11,7,5,4,3,2,1/CRV:9.3,11.1/rA:33OOOOO1CCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s2;s2s6;s4s6;s7;s3s5s7;s3;s12;s4;s13;s6;s8;s8;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.295082 0.000000 3.475947 3.270007 0.000000 3.612935 4.298259 6.124411 0.000000 2.912623 3.049151 2.259052 4.234284 0.000000 1.456493 2.383460 4.455865 2.334546 3.268844 0.000000 1.433012 1.430347 2.395896 4.487071 2.496420 2.362622 0.000000 2.371383 1.455388 4.345698 3.015314 3.348970 1.539130 2.354032 0.000000 2.409585 3.496748 4.821978 1.447241 3.022591 1.532863 3.314826 2.578957 0.000000 2.397794 2.412945 2.679667 5.843897 3.741134 3.572245 1.506667 3.571877 4.677613 0.000000 2.424466 2.411994 1.366411 4.758864 1.207283 3.187544 1.565396 3.176782 3.476214 2.593674 0.000000 4.732357 4.545119 1.465018 6.939902 2.724592 5.604894 3.783376 5.496969 5.660225 4.125891 2.430774 0.000000 5.049721 5.499409 2.434801 7.212697 3.213989 6.028623 4.463238 6.284359 5.855725 4.773393 3.135112 1.525868 0.000000 4.803752 5.489595 6.907057 1.439481 4.783481 3.670361 5.620993 4.269202 2.409227 7.039778 5.571439 7.483260 7.624654 0.000000 6.552644 6.893645 3.784657 8.457450 4.462488 7.465460 5.945614 7.666684 7.158797 6.231446 4.550683 2.513059 1.523838 8.701492 0.000000 2.039549 3.125231 5.382831 2.568440 4.350026 1.111053 3.137957 2.230304 2.200213 4.047729 4.187420 6.600692 6.957858 3.972210 8.421633 0.000000 3.138988 2.069216 4.507522 2.881499 3.153419 2.227702 2.991447 1.103487 2.642790 4.344222 3.313344 5.433548 6.278016 3.869795 7.542860 3.044639 0.000000 3.117437 2.035426 5.236741 3.503238 4.436286 2.229954 3.130829 1.101485 3.402836 4.056500 4.170496 6.450806 7.302232 4.812213 8.696723 2.436285 1.813414 0.000000 2.622313 4.274538 5.125003 2.093528 3.448285 2.190465 3.766987 3.526150 1.103862 4.963879 3.876883 5.905489 5.822211 2.742244 7.106125 2.567070 3.718996 4.313664 0.000000 2.783132 3.455283 4.277608 2.112936 2.195589 2.208644 3.273434 2.772781 1.108210 4.734840 2.954150 4.908837 5.155456 2.632218 6.363612 3.134650 2.493522 3.765029 1.804919 0.000000 2.536173 3.341920 3.021424 6.147311 4.100381 3.920238 2.159760 4.299875 4.892131 1.099843 3.024194 4.352494 4.656601 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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 O 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13235 0.85933 0.94200 0.92204 1.00071 1.25178 1.18204 0.19095 0.41110 0.37450 1.13235 0.85934 0.94388 0.91344 1.01740 1.18829 1.22841 0.21593 0.37735 0.37275 1.13234 0.85931 0.94809 0.88473 1.00580 1.22437 1.21500 0.14523 0.42017 0.41935 1.13233 0.85945 0.94065 0.89779 1.07714 1.11322 1.24281 0.30664 0.32700 0.38360 1.13242 0.85923 0.97023 0.83800 1.29080 1.06680 1.06386 0.42121 0.26283 0.31884 1.17446 0.81391 0.75407 0.54854 0.78746 0.90663 0.85777 0.08960 0.03903 0.11021 1.17457 0.81369 0.76387 0.47947 0.82889 0.81803 0.81821 -0.02909 0.07654 0.04886 1.17441 0.81409 0.75288 0.61277 0.76061 0.89145 0.94725 0.09458 0.14911 0.15417 1.17441 0.81410 0.75129 0.61621 0.76216 0.90351 0.93145 0.06319 0.10861 0.20344 1.17416 0.81425 0.72644 0.69158 0.93894 0.90641 0.90104 0.20200 0.19575 0.18004 1.17458 0.81388 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-14.3798 -3.9698 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.10399999999993 AuxInfo=1/0/N:15,10,14,13,12,9,8,6,11,7,5,4,3,2,1/CRV:9.3,11.1/rA:33OOOOO1CCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s2;s2s6;s4s6;s7;s3s5s7;s3;s12;s4;s13;s6;s8;s8;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.350967 0.000000 3.585370 3.289253 0.000000 3.717018 4.372845 6.365837 0.000000 2.885865 3.068366 2.330473 4.413127 0.000000 1.493453 2.395789 4.552126 2.384468 3.263091 0.000000 1.470647 1.473762 2.439710 4.627841 2.491348 2.405823 0.000000 2.412614 1.487176 4.226973 2.970407 3.089080 1.550919 2.359633 0.000000 2.468971 3.676996 5.188145 1.469732 3.327663 1.529473 3.513572 2.578566 0.000000 2.448614 2.443908 2.759492 5.968426 3.773636 3.616160 1.518924 3.654173 4.838036 0.000000 2.459652 2.435070 1.385805 4.982295 1.254347 3.247393 1.558777 3.032527 3.812493 2.604658 0.000000 4.837044 4.557117 1.498458 7.166284 2.772826 5.682992 3.835407 5.297682 6.033419 4.248373 2.455280 0.000000 5.275820 5.613108 2.497734 7.657043 3.373713 6.272649 4.596251 6.226415 6.396254 4.924113 3.245424 1.534650 0.000000 4.893142 5.702945 7.307977 1.460926 5.142086 3.724828 5.842813 4.309363 2.431435 7.225271 5.941335 7.902338 8.230846 0.000000 6.745030 6.961448 3.865735 8.793974 4.536034 7.637264 6.062852 7.502260 7.614923 6.427875 4.626780 2.537806 1.544965 9.211933 0.000000 2.100203 2.960610 5.439591 2.625590 4.350462 1.104522 3.102088 2.209311 2.172120 3.998480 4.212126 6.666992 7.247412 4.004109 8.655092 0.000000 3.005401 2.140763 4.137267 2.931717 2.598421 2.205804 2.846560 1.104681 2.627761 4.284415 2.930001 4.935360 5.881046 4.028936 7.010989 3.069272 0.000000 3.288679 2.085348 5.173267 3.177651 4.149706 2.231280 3.257181 1.098775 3.236453 4.340040 4.067327 6.256993 7.269658 4.548103 8.525443 2.423390 1.811301 0.000000 2.710408 4.455939 5.677254 2.131186 3.951916 2.180664 4.016362 3.534620 1.110934 5.154092 4.366181 6.528091 6.663672 2.716895 7.900567 2.514031 3.699440 4.176204 0.000000 2.738731 3.753100 4.647098 2.140350 2.522748 2.173640 3.476443 2.789277 1.109019 4.905028 3.301863 5.271003 5.590543 2.718057 6.701602 3.090852 2.440258 3.633273 1.809805 0.000000 2.708052 3.403687 2.875051 6.411682 4.007002 4.113263 2.162515 4.449003 5.133845 1.102233 2.888270 4.241689 4.578631 7.562994 6.102132 4.505136 5.003415 5.232798 5.246391 5.150920 0.000000 3.408171 2.730685 2.547588 6.734405 4.089383 4.443618 2.165739 4.144287 5.667760 1.100495 2.848965 3.952928 4.829093 7.994229 6.237721 4.885694 4.658460 4.762076 6.097148 5.617459 1.789412 0.000000 2.669885 2.645745 3.836298 6.004686 4.604565 3.629584 2.139179 3.756043 5.010348 1.101608 3.529538 5.331873 6.015572 7.346964 7.525824 3.700573 4.602761 4.216425 5.278955 5.306337 1.796754 1.802365 0.000000 5.628811 5.045324 2.059658 8.082212 3.756983 6.495846 4.458386 5.966132 6.989329 4.610476 3.271806 1.102485 2.197341 8.883415 2.815125 7.430346 5.654951 6.839817 7.522006 6.273890 4.651866 4.061108 5.668644 0.000000 4.993619 4.540108 2.126387 6.748631 2.443817 5.570828 4.066828 5.039496 5.762268 4.799914 2.573224 1.104983 2.191731 7.383879 2.826604 6.618952 4.467924 5.967622 6.373283 4.895978 4.950201 4.566329 5.829785 1.812545 0.000000 5.383464 5.863997 2.693906 8.176689 4.029731 6.568232 4.705194 6.636958 6.833283 4.700794 3.611725 2.165577 1.106237 8.838335 2.187542 7.449724 6.460103 7.670663 6.995784 6.152197 4.167593 4.588038 5.768536 2.532397 3.094230 0.000000 4.758677 5.459807 2.759682 6.905295 2.885789 5.696893 4.367523 5.849579 5.620027 4.910371 3.026145 2.165190 1.105379 7.374975 2.185740 6.681864 5.481405 6.932757 5.795464 4.787723 4.525150 5.053602 5.951502 3.097469 2.508647 1.783034 0.000000 5.108696 5.819202 7.012730 2.134007 4.729093 4.091598 5.897669 4.492471 2.719287 7.352303 5.703005 7.409391 7.694583 1.110666 8.538116 4.619947 3.956017 4.880006 3.114082 2.533253 7.659575 8.040811 7.631203 8.405791 6.793821 8.401625 6.832605 0.000000 5.751693 6.303677 8.177011 2.062817 6.028582 4.447003 6.641128 4.839799 3.354735 8.018731 6.810475 8.779784 9.203024 1.101476 10.158325 4.577799 4.568784 4.846697 3.700974 3.704540 8.444418 8.753348 8.061697 9.722199 8.203579 9.838413 8.383573 1.806286 0.000000 5.097676 6.301743 7.733929 2.133786 5.621480 4.102206 6.235101 4.996708 2.723808 7.525169 6.379048 8.348225 8.501750 1.111083 9.502151 4.265379 4.840245 5.306196 2.535985 3.112358 7.726984 8.387238 7.618514 9.372609 7.922155 9.033747 7.567433 1.805697 1.805504 0.000000 7.392343 7.361585 4.173089 9.607147 5.242434 8.320591 6.539917 8.054603 8.442403 6.739941 5.163736 2.807172 2.203939 10.108919 1.106222 9.319578 7.595846 9.031952 8.784769 7.559724 6.453355 6.376924 7.838279 2.633379 3.206124 2.553519 3.113279 9.452119 11.028327 10.452495 0.000000 7.263102 7.763053 4.681094 9.308871 5.228776 8.214041 6.741372 8.250273 8.081759 7.059261 5.361096 3.500101 2.192726 9.631829 1.104225 9.207465 7.785424 9.306824 8.232849 7.176765 6.589885 6.964685 8.140159 3.826425 3.833459 2.528642 2.529255 8.950586 10.619279 9.810364 1.785194 0.000000 6.946559 7.042842 4.216130 8.546037 4.420836 7.647436 6.299288 7.416928 7.488914 6.886554 4.770640 2.809085 2.202494 8.852043 1.105867 8.713886 6.780826 8.412397 7.856117 6.492357 6.687896 6.720087 7.972490 3.185821 2.647648 3.113673 2.547107 8.083498 9.747054 9.207970 1.788895 1.784632 0.000000 0.8837047 0.2994098 0.2459759 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= 182 182 182 182 182 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7184 LenP2D= 23290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.37D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -766.662164417089 -766.769748350692 -0.107583933603 -766.868044502528 -0.098296151836 -766.173343844482 0.694700658046 -766.909149377565 -0.735805533083 -766.976747542095 -0.067598164531 -766.980992264622 -0.004244722526 -766.981524769034 -0.000532504412 -766.981540858730 -0.000016089697 -766.981542847836 -0.000001989105 -766.981576623169 -0.000033775334 -766.981576919947 -0.000000296777 -766.981576908588 0.000000011359 -766.981577061181 -0.000000152593 -766.981577084857 -0.000000023676 -766.981577085479 -0.000000000622 -766.981577085524 -0.000000000046 -766.981577085529 -0.000000000005 -766.981577086 18 7.642752200839e+02 -4.003060001565e+03 1.368294024201e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.40055740e-01 5.30052781e-01 2.08865629e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003560468 0.003567627 -0.022686889 0.006215339 -0.022813373 0.008111887 0.003809486 -0.016126618 -0.007746394 -0.008091237 -0.009177851 -0.000877334 -0.023573611 0.051960418 0.039868015 -0.002712258 0.012469822 -0.005078797 0.014156270 0.006860721 -0.000726966 -0.008297394 -0.004709188 0.011710897 -0.009183630 -0.003218028 0.002198525 0.011416218 -0.010936020 -0.007078416 0.015694046 -0.048578799 -0.037404840 0.003944685 -0.004099428 -0.000912181 -0.004139112 0.004513501 -0.003743665 -0.011935969 -0.008586420 -0.000427827 0.004418144 0.005935788 -0.000040096 -0.001205453 0.003756822 0.008760620 -0.006574249 0.004545690 -0.001002953 -0.004636576 0.004082049 0.001428254 0.003634145 0.000627475 -0.005087335 0.000961332 -0.003007094 -0.002925957 0.000825935 0.003309495 0.000040955 -0.001312695 0.000685247 0.000359221 -0.004741002 0.001364869 0.001251591 0.004313972 0.005732220 0.003000428 0.001700977 0.002314555 0.001442187 0.001225809 -0.002422240 0.002121187 0.001995467 -0.002370725 0.001987090 0.005364950 0.004679257 0.008217089 -0.002623481 0.007873613 0.005025142 0.001157159 0.010955407 -0.002777930 0.004556084 -0.004625225 -0.000227445 0.001300718 0.004158869 -0.002573862 -0.001224537 0.001277564 0.005795799 0.051960418 0.011352074 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -766.999391588520 -766.999625403020 -0.000233814500 -766.999622729438 0.000002673582 -766.999626895520 -0.000004166082 -766.999617667367 0.000009228153 -766.999616022844 0.000001644523 -766.999618151552 -0.000002128708 -766.999618128813 0.000000022739 -766.999618184194 -0.000000055381 -766.999618184740 -0.000000000546 -766.999618184816 -0.000000000076 -766.999618184804 0.000000000012 -766.999618185 12 7.634416884721e+02 -3.962041074147e+03 1.348357562777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 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 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 -18.812647 -18.780965 -18.774516 -18.766544 -18.762747 -10.030207 -10.018448 -9.957814 -9.956243 -9.945416 -9.937243 -9.935442 -9.904899 -9.894964 -9.887569 -1.017588 -0.987631 -0.935254 -0.930689 -0.902265 -0.738785 -0.720313 -0.674383 -0.640989 -0.624581 -0.589961 -0.580527 -0.548009 -0.535388 -0.502100 -0.473386 -0.456878 -0.430894 -0.426836 -0.421051 -0.417234 -0.409358 -0.403554 -0.399611 -0.376159 -0.372373 -0.363223 -0.356571 -0.350248 -0.342908 -0.340907 -0.334732 -0.331400 -0.317705 -0.310080 -0.296336 -0.294992 -0.283883 -0.267346 -0.259942 -0.249152 -0.220668 -0.214292 -0.202483 -0.060484 0.019514 0.037842 0.070664 0.084757 0.093308 0.097572 0.101800 0.109971 0.111889 0.116884 0.123250 0.127908 0.134465 0.140609 0.148415 0.151970 0.162186 0.165047 0.166881 0.172806 0.175676 0.178491 0.183415 0.185648 0.196243 0.202132 0.204508 0.211503 0.215317 0.236237 0.237906 0.246302 0.254765 0.261454 0.265375 0.269501 0.274069 0.279125 0.290382 0.295207 0.301569 0.312155 0.320199 0.324157 0.334649 0.351387 0.353142 0.361721 0.367725 0.381340 0.389229 0.394611 0.409706 0.426960 0.436051 0.440768 0.451384 0.470729 0.492225 0.512086 0.532702 0.546804 0.585120 0.606482 0.697355 0.736888 0.744937 0.753745 0.802440 0.810246 0.821425 0.829581 0.836794 0.869736 0.872612 0.889188 0.894624 0.899981 0.915394 0.929802 0.949239 0.976879 0.990763 1.008365 1.012535 1.018623 1.040982 1.057194 1.059251 1.071535 1.076934 1.099836 1.102031 1.114814 1.118807 1.134365 1.149678 1.159958 1.182894 1.201160 1.233151 1.246039 1.306353 1.354962 1.365678 1.424645 1.669624 1.704552 1.747623 1.768076 1.813126 22.365762 22.475681 22.481026 22.522979 22.558094 22.583155 22.591908 22.628750 22.641202 22.646669 41.495874 41.517079 41.539016 41.554397 41.572482 29.115439 29.117099 29.116874 29.116777 29.118716 15.956276 15.960097 15.958931 15.958376 15.957501 15.958035 15.958949 15.958099 15.957778 15.954544 2.415561 2.339297 2.825367 2.490455 2.778366 1.550358 1.491920 1.644355 1.606529 1.622246 1.657376 1.679265 1.495809 1.595001 1.743660 1.476768 1.239090 1.584120 1.252323 1.594750 1.462847 1.683605 1.501802 1.295280 1.304017 1.260365 1.274662 1.379448 1.632278 1.310509 1.309907 1.465628 1.330857 1.247291 1.773029 1.662456 1.551630 2.387219 2.107606 2.288795 2.350264 2.346097 2.324645 2.224500 2.410765 2.088022 2.109413 2.087374 1.566236 1.510353 1.357394 1.546846 1.497730 1.258003 1.514796 1.289892 1.772844 1.685437 1.653637 1.553270 1.226074 1.473111 1.262068 1.290882 1.240257 1.104269 1.352411 1.696695 1.746603 1.322257 1.137339 1.469000 1.433066 1.583584 1.480440 1.519182 1.311793 1.586362 1.746063 1.401475 1.350560 2.004981 1.820903 1.466708 1.918432 1.721562 1.508223 1.507900 1.534768 2.016985 1.296400 2.067249 1.818357 1.620075 1.959479 2.548894 2.192881 2.448253 2.292446 1.941938 2.123531 2.026034 2.583294 2.099413 2.316760 1.693232 2.090029 1.931455 2.450030 2.358043 2.465219 2.663131 2.713558 2.763201 2.628217 2.882379 2.663232 2.812473 2.929016 2.693369 2.864038 3.012249 2.824653 2.937474 2.816788 2.927484 2.908827 2.870063 2.852597 2.844742 2.729874 2.506599 2.616199 2.760343 2.828111 2.638361 2.758104 2.831640 2.680563 2.630216 2.746261 2.635575 2.758092 2.838670 2.726927 2.992412 2.767826 3.027479 3.038471 3.253921 3.218973 4.966661 5.143733 5.137421 5.299386 5.377516 57.410233 57.407079 57.404274 57.394607 57.397186 57.396475 57.390297 57.393086 57.375614 57.386392 105.851004 105.847610 105.841512 105.841505 105.843854 7.634416884721D+02 PT1933.900S 2018-01-20T13:45:09.000+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 33 O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.266803 -0.249136 -0.254374 -0.280642 -0.224230 -0.081678 0.206962 -0.351321 -0.328376 -0.730612 0.289488 -0.279444 -0.357898 -0.496175 -0.697007 0.252195 0.235047 0.228658 0.210595 0.256132 0.233825 0.249044 0.234929 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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 O 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13244 0.85927 0.94668 0.93625 0.98940 1.24064 1.16718 0.20999 0.40913 0.38669 1.13248 0.85923 0.95262 0.93058 1.07980 1.12840 1.17798 0.29121 0.35164 0.34839 1.13241 0.85926 0.95170 0.90015 0.99543 1.21385 1.20526 0.16409 0.41884 0.41648 1.13239 0.85941 0.94400 0.90927 1.11216 1.06851 1.22889 0.31964 0.32393 0.38804 1.13252 0.85916 0.97374 0.86118 1.28044 1.04453 1.05471 0.43402 0.28344 0.33144 1.17448 0.81395 0.75195 0.54285 0.80028 0.91035 0.82794 0.08079 0.05579 0.09712 1.17464 0.81369 0.75975 0.52100 0.80953 0.79826 0.82344 -0.00426 0.06985 0.04812 1.17443 0.81408 0.75154 0.62418 0.81028 0.86154 0.91324 0.13421 0.15404 0.12279 1.17443 0.81412 0.74922 0.61750 0.79634 0.90829 0.88222 0.09436 0.10353 0.17364 1.17419 0.81425 0.72771 0.69443 0.93841 0.90606 0.89143 0.19432 0.18806 0.17092 1.17467 0.81390 0.81344 0.22543 0.81892 0.81324 0.79677 0.01824 0.09963 0.12644 1.17446 0.81413 0.75154 0.61601 0.80355 0.89168 0.87541 0.08645 0.12392 0.13158 1.17428 0.81431 0.72769 0.59992 0.89488 0.87746 0.89380 0.12832 0.10936 0.14117 1.17437 0.81435 0.74904 0.65862 0.94244 0.75606 0.92959 0.19598 0.08562 0.18397 1.17425 0.81440 0.72368 0.68913 0.88586 0.91098 0.90763 0.16913 0.20477 0.19950 0.51731 0.24186 0.51207 0.24873 0.51444 0.24377 0.51417 0.27763 0.50947 0.24602 0.50650 0.26743 0.50588 0.25520 0.50680 0.25645 0.51520 0.26434 0.50976 0.26186 0.51211 0.27328 0.51204 0.25248 0.51229 0.28090 0.51405 0.25367 0.51237 0.28383 0.51037 0.27947 0.51007 0.26326 0.50984 0.27301 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.277669 -0.252332 -0.257471 -0.286228 -0.255167 -0.055494 0.185982 -0.360329 -0.313654 -0.699784 0.299310 -0.268723 -0.361187 -0.490037 -0.679309 0.240833 0.239203 0.241788 0.208203 0.244512 0.226077 0.238915 0.236751 0.220468 0.228374 0.214608 0.235489 0.206807 0.232276 0.203803 0.210162 0.226672 0.217152 0.00000 6.23646666e-01 6.73251179e-01 1.69326061e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5852 1.7112 0.4304 2.3720 -77.1099 -87.9330 -90.4805 -3.7584 -0.5373 2.0843 8.0646 -2.7586 -5.3060 -3.7584 -0.5373 2.0843 45.6098 -11.4796 24.0834 -17.1405 14.5628 17.9468 3.9794 -13.8176 5.2709 -7.2138 -4101.5653 -1169.0715 -556.2456 -17.0999 18.7511 -5.1291 -174.1484 15.8030 -183.0737 -788.8543 -777.8704 -270.7466 -46.6991 -13.6649 8.3853 0 -766.9996182 5.909E-9 5.841E-5 5.995809,-2.0509151,-3.944894,-2.7942578,-0.3994769,1.5496233 C01 [X(C10H18O5)] 0.6236467 0.6732512 0.1693261 @ -0.000066645 -0.000004736 -0.000050755 0.000013826 0.000195021 -0.000099522 0.000062138 0.000003304 0.000047227 0.000029498 0.000018964 0.000009535 -0.000012857 -0.000058113 0.000050404 0.000058292 -0.000060347 0.000083232 0.000152867 -0.000106515 0.000276500 0.000057476 0.000045359 -0.000033727 -0.000036213 0.000007215 -0.000027287 -0.000047650 0.000048453 -0.000082386 -0.000128408 -0.000003774 -0.000254663 0.000010838 0.000032081 0.000043837 -0.000049707 -0.000020596 -0.000060591 -0.000023726 0.000034504 0.000021802 0.000042371 -0.000002721 0.000042007 -0.000050771 0.000052286 0.000006054 0.000002853 -0.000041151 -0.000032487 -0.000050323 -0.000035058 -0.000033593 0.000024514 -0.000009723 0.000001972 -0.000040158 0.000022227 0.000024278 0.000009487 -0.000009553 0.000029572 -0.000001949 -0.000023582 0.000006202 0.000011984 0.000032412 0.000008365 0.000006719 -0.000026872 -0.000008308 0.000005008 -0.000014764 -0.000015231 0.000005409 0.000001819 0.000020617 0.000015766 -0.000002396 0.000008273 -0.000022529 -0.000012905 -0.000009996 0.000026692 -0.000009400 -0.000005944 0.000020589 -0.000021351 0.000023505 -0.000028022 0.000010556 0.000000170 -0.000007409 -0.000018396 0.000024364 0.000010041 -0.000022248 -0.000013425 200.10399999999993 AuxInfo=1/0/N:15,10,14,13,12,9,8,6,11,7,5,4,3,2,1/CRV:9.3,11.1/rA:33OOOOO1CCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s2;s2s6;s4s6;s7;s3s5s7;s3;s12;s4;s13;s6;s8;s8;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000243669 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H18O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.10399999999993 0 1 AuxInfo=1/0/N:15,10,14,13,12,9,8,6,11,7,5,4,3,2,1/CRV:9.3,11.1/rA:33OOOOO1CCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s2;s2s6;s4s6;s7;s3s5s7;s3;s12;s4;s13;s6;s8;s8;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-619.inp" -scrdir="/scratch/" chk=000243669-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 000243669 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000390 0.000094 0.088709 0.030030 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.678986e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1083.2421912857 186 432 186 59 59 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.10399999999993 AuxInfo=1/0/N:15,10,14,13,12,9,8,6,11,7,5,4,3,2,1/CRV:9.3,11.1/rA:33OOOOO1CCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s2;s2s6;s4s6;s7;s3s5s7;s3;s12;s4;s13;s6;s8;s8;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.350967 0.000000 3.585370 3.289254 0.000000 3.717018 4.372845 6.365837 0.000000 2.885865 3.068365 2.330473 4.413127 0.000000 1.493452 2.395790 4.552126 2.384468 3.263091 0.000000 1.470647 1.473763 2.439709 4.627842 2.491347 2.405824 0.000000 2.412614 1.487176 4.226973 2.970407 3.089080 1.550920 2.359634 0.000000 2.468971 3.676996 5.188145 1.469732 3.327663 1.529474 3.513572 2.578566 0.000000 2.448614 2.443909 2.759492 5.968426 3.773635 3.616161 1.518924 3.654173 4.838036 0.000000 2.459652 2.435070 1.385805 4.982295 1.254347 3.247394 1.558776 3.032527 3.812493 2.604658 0.000000 4.837045 4.557117 1.498458 7.166284 2.772826 5.682993 3.835407 5.297682 6.033420 4.248373 2.455281 0.000000 5.275820 5.613108 2.497734 7.657043 3.373713 6.272650 4.596250 6.226415 6.396254 4.924112 3.245424 1.534650 0.000000 4.893142 5.702945 7.307978 1.460926 5.142086 3.724828 5.842813 4.309363 2.431435 7.225271 5.941336 7.902339 8.230846 0.000000 6.745030 6.961448 3.865734 8.793973 4.536034 7.637264 6.062851 7.502259 7.614922 6.427874 4.626780 2.537806 1.544965 9.211933 0.000000 2.100202 2.960610 5.439591 2.625590 4.350462 1.104521 3.102089 2.209311 2.172120 3.998479 4.212125 6.666992 7.247411 4.004110 8.655091 0.000000 3.005401 2.140762 4.137267 2.931718 2.598421 2.205805 2.846560 1.104681 2.627761 4.284415 2.930001 4.935360 5.881046 4.028937 7.010989 3.069272 0.000000 3.288679 2.085348 5.173267 3.177651 4.149706 2.231281 3.257182 1.098776 3.236453 4.340041 4.067327 6.256994 7.269659 4.548103 8.525443 2.423391 1.811301 0.000000 2.710407 4.455938 5.677254 2.131186 3.951915 2.180663 4.016362 3.534620 1.110934 5.154092 4.366181 6.528092 6.663672 2.716896 7.900567 2.514030 3.699440 4.176204 0.000000 2.738730 3.753100 4.647098 2.140350 2.522748 2.173640 3.476442 2.789277 1.109019 4.905028 3.301863 5.271004 5.590543 2.718057 6.701601 3.090851 2.440258 3.633273 1.809805 0.000000 2.708053 3.403687 2.875051 6.411681 4.007002 4.113263 2.162515 4.449003 5.133845 1.102233 2.888269 4.241689 4.578631 7.562994 6.102132 4.505136 5.003415 5.232798 5.246390 5.150919 0.000000 3.408172 2.730686 2.547588 6.734405 4.089383 4.443619 2.165739 4.144287 5.667760 1.100496 2.848964 3.952928 4.829093 7.994229 6.237720 4.885694 4.658460 4.762077 6.097148 5.617459 1.789413 0.000000 2.669885 2.645745 3.836298 6.004686 4.604565 3.629584 2.139179 3.756043 5.010349 1.101608 3.529538 5.331873 6.015572 7.346965 7.525824 3.700573 4.602761 4.216425 5.278954 5.306337 1.796755 1.802366 0.000000 5.628810 5.045324 2.059657 8.082211 3.756982 6.495846 4.458385 5.966131 6.989328 4.610476 3.271805 1.102484 2.197341 8.883415 2.815125 7.430345 5.654951 6.839816 7.522006 6.273890 4.651865 4.061107 5.668643 0.000000 4.993619 4.540107 2.126387 6.748631 2.443817 5.570828 4.066828 5.039496 5.762267 4.799914 2.573224 1.104984 2.191732 7.383878 2.826604 6.618952 4.467924 5.967622 6.373283 4.895978 4.950202 4.566329 5.829785 1.812545 0.000000 5.383465 5.863998 2.693907 8.176689 4.029731 6.568233 4.705194 6.636959 6.833284 4.700795 3.611726 2.165577 1.106237 8.838336 2.187541 7.449724 6.460104 7.670664 6.995784 6.152197 4.167593 4.588039 5.768537 2.532397 3.094231 0.000000 4.758677 5.459807 2.759682 6.905295 2.885789 5.696893 4.367523 5.849578 5.620027 4.910371 3.026145 2.165190 1.105380 7.374975 2.185740 6.681863 5.481405 6.932757 5.795464 4.787723 4.525150 5.053602 5.951503 3.097469 2.508647 1.783035 0.000000 5.108696 5.819202 7.012730 2.134006 4.729093 4.091598 5.897669 4.492471 2.719286 7.352303 5.703005 7.409391 7.694583 1.110666 8.538115 4.619947 3.956017 4.880006 3.114082 2.533253 7.659575 8.040811 7.631203 8.405790 6.793820 8.401625 6.832604 0.000000 5.751693 6.303676 8.177011 2.062817 6.028582 4.447002 6.641128 4.839799 3.354735 8.018731 6.810475 8.779784 9.203024 1.101475 10.158325 4.577799 4.568784 4.846697 3.700975 3.704540 8.444418 8.753348 8.061697 9.722199 8.203579 9.838413 8.383572 1.806286 0.000000 5.097676 6.301743 7.733930 2.133786 5.621480 4.102206 6.235102 4.996708 2.723808 7.525169 6.379048 8.348226 8.501750 1.111083 9.502151 4.265380 4.840246 5.306197 2.535986 3.112358 7.726984 8.387238 7.618515 9.372609 7.922155 9.033748 7.567433 1.805697 1.805504 0.000000 7.392343 7.361585 4.173089 9.607147 5.242434 8.320592 6.539916 8.054603 8.442403 6.739941 5.163736 2.807172 2.203940 10.108920 1.106221 9.319577 7.595846 9.031952 8.784769 7.559724 6.453355 6.376924 7.838280 2.633379 3.206124 2.553519 3.113280 9.452119 11.028326 10.452495 0.000000 7.263102 7.763053 4.681094 9.308870 5.228776 8.214041 6.741371 8.250273 8.081758 7.059260 5.361096 3.500101 2.192726 9.631829 1.104225 9.207465 7.785424 9.306824 8.232848 7.176765 6.589885 6.964684 8.140159 3.826425 3.833459 2.528642 2.529255 8.950586 10.619279 9.810364 1.785194 0.000000 6.946558 7.042841 4.216129 8.546036 4.420836 7.647436 6.299287 7.416928 7.488913 6.886553 4.770640 2.809084 2.202494 8.852044 1.105867 8.713886 6.780826 8.412397 7.856117 6.492357 6.687896 6.720086 7.972489 3.185821 2.647648 3.113672 2.547107 8.083498 9.747054 9.207970 1.788895 1.784632 0.000000 C10H18O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.10399999999993 AuxInfo=1/0/N:15,10,14,13,12,9,8,6,11,7,5,4,3,2,1/CRV:9.3,11.1/rA:33OOOOO1CCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s2;s2s6;s4s6;s7;s3s5s7;s3;s12;s4;s13;s6;s8;s8;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8837047 0.2994097 0.2459759 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= 8001 NPrTT= 40272 LenC2= 7184 LenP2D= 23290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.37D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -766.685716421488 -766.783299271666 -0.097582850179 -766.840383688549 -0.057084416883 -766.340968700252 0.499414988297 -766.958363988844 -0.617395288593 -766.996321408368 -0.037957419524 -766.999441913620 -0.003120505252 -766.999576976080 -0.000135062460 -766.999586805855 -0.000009829775 -766.999588803707 -0.000001997851 -766.999587923223 0.000000880483 -766.999588317484 -0.000000394261 -766.999588185382 0.000000132102 -766.999588353430 -0.000000168048 -766.999588365339 -0.000000011909 -766.999588365845 -0.000000000506 -766.999588365876 -0.000000000030 -766.999588365909 -0.000000000033 -766.999588366 18 7.634418086212e+02 -3.962040922864e+03 1.348357334592e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511341. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.49D-15 1.00D-09 XBig12= 1.42D+02 4.79D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.49D-15 1.00D-09 XBig12= 4.51D+01 2.29D+00. 99 vectors produced by pass 2 Test12= 7.49D-15 1.00D-09 XBig12= 1.56D-01 4.27D-02. 99 vectors produced by pass 3 Test12= 7.49D-15 1.00D-09 XBig12= 4.75D-05 5.11D-04. 52 vectors produced by pass 4 Test12= 7.49D-15 1.00D-09 XBig12= 3.53D-09 5.41D-06. 3 vectors produced by pass 5 Test12= 7.49D-15 1.00D-09 XBig12= 2.77D-13 4.07D-08. 1 vectors produced by pass 6 Test12= 7.49D-15 1.00D-09 XBig12= 1.95D-16 1.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 452 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.042 -4.531 121.254 3.309 -2.109 99.315 220.059 -17.804 198.339 7.765 -2.064 167.410 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1693.400S 2018-01-20T13:52:28.000+01:00 -18.81267 -18.78098 -18.77453 -18.76653 -18.76275 -10.03022 -10.01845 -9.95781 -9.95624 -9.94541 -9.93725 -9.93545 -9.90489 -9.89495 -9.88756 -1.01759 -0.98764 -0.93526 -0.93069 -0.90227 -0.73879 -0.72030 -0.67439 -0.64099 -0.62458 -0.58996 -0.58053 -0.54801 -0.53539 -0.50210 -0.47339 -0.45688 -0.43089 -0.42683 -0.42106 -0.41724 -0.40936 -0.40356 -0.39961 -0.37616 -0.37238 -0.36322 -0.35657 -0.35025 -0.34291 -0.34091 -0.33473 -0.33140 -0.31770 -0.31008 -0.29634 -0.29499 -0.28389 -0.26735 -0.25994 -0.24915 -0.22067 -0.21429 -0.20249 -0.06049 0.01953 0.03785 0.07066 0.08476 0.09331 0.09757 0.10180 0.10999 0.11189 0.11688 0.12325 0.12791 0.13445 0.14061 0.14841 0.15197 0.16218 0.16505 0.16688 0.17281 0.17566 0.17849 0.18341 0.18564 0.19624 0.20214 0.20451 0.21150 0.21532 0.23622 0.23790 0.24628 0.25475 0.26143 0.26538 0.26951 0.27407 0.27909 0.29039 0.29522 0.30157 0.31214 0.32021 0.32416 0.33464 0.35140 0.35314 0.36173 0.36775 0.38134 0.38922 0.39458 0.40972 0.42697 0.43610 0.44072 0.45139 0.47074 0.49221 0.51214 0.53267 0.54684 0.58508 0.60651 0.69735 0.73689 0.74493 0.75374 0.80238 0.81024 0.82143 0.82956 0.83679 0.86974 0.87260 0.88918 0.89462 0.90000 0.91540 0.92981 0.94923 0.97689 0.99076 1.00838 1.01253 1.01863 1.04098 1.05719 1.05925 1.07153 1.07693 1.09983 1.10204 1.11481 1.11880 1.13436 1.14967 1.15995 1.18289 1.20116 1.23313 1.24602 1.30634 1.35495 1.36569 1.42464 1.66962 1.70455 1.74762 1.76808 1.81314 22.36575 22.47568 22.48103 22.52297 22.55809 22.58316 22.59191 22.62875 22.64121 22.64667 41.49587 41.51708 41.53901 41.55440 41.57247 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.277739 -0.252320 -0.257466 -0.286235 -0.255177 -0.055453 0.186155 -0.360170 -0.313578 -0.699735 0.299044 -0.268495 -0.361047 -0.490167 -0.679375 0.240831 0.239141 0.241719 0.208179 0.244447 0.226073 0.238921 0.236770 0.220387 0.228326 0.214556 0.235452 0.206840 0.232300 0.203841 0.210152 0.226667 0.217155 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 O O O O O C C C C C C C C C C -0.277739 -0.252320 -0.257466 -0.286235 -0.255177 0.185378 0.186155 0.120691 0.139048 0.002029 0.299044 0.180218 0.088961 0.152814 -0.025401 0.00000 -5.86602110e-01 -7.12535275e-01 -1.38293433e-01 1.57041624e+02 -4.53088803e+00 1.21254040e+02 3.30890159e+00 -2.10920005e+00 9.93152464e+01 -7.1491 -4.7844 0.0002 0.0007 0.0007 9.5723 18.3450 35.6055 48.9196 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3834 35.5983 48.7629 62.4927 77.2314 82.0262 94.5207 133.8713 166.6661 189.5547 200.9722 215.4484 224.0082 245.6655 266.6146 282.4977 299.6419 321.0776 334.4121 357.6281 428.4979 470.4045 490.2416 584.7427 654.0717 687.7744 706.9865 742.3087 767.9331 790.9445 829.0260 864.7910 879.1376 887.9245 894.7569 927.0155 935.1546 958.6489 1000.8155 1045.4353 1061.5250 1086.5256 1091.0419 1103.3594 1122.5112 1123.8487 1128.9527 1159.9669 1161.3444 1164.3913 1201.4109 1216.9361 1231.2525 1246.1947 1275.9879 1288.5507 1306.5607 1312.6232 1349.4955 1365.7637 1382.4522 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