Gaussian 09 GINC-KIMIK2029 CBGUSER 000220668 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 236.13939999999985 0 1 AuxInfo=1/0/N:15,16,17,18,7,8,9,10,11,13,12,14,5,6,1,3,2,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)/CRV:9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:34O1O1O1O1NNCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;;s9;s1s5s7;s2s5s9;s3s6s8;s4s6s10;s7;s8;s9;s10;s7;s8;s9;s10;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30977.inp" -scrdir="/scratch/" chk=000220668.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 000220668 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 9 10 10 10 15 15 15 16 16 16 17 17 17 18 18 18 11 12 13 14 6 11 12 13 14 8 11 15 19 13 16 20 10 12 17 21 14 18 22 23 24 25 26 27 28 29 30 31 32 33 34 1.2019 1.2019 1.2019 1.2019 1.4109 1.4531 1.4531 1.4531 1.4531 1.5434 1.5289 1.5266 1.1239 1.5289 1.5266 1.1239 1.5434 1.5289 1.5266 1.1239 1.5289 1.5266 1.1239 1.102 1.0963 1.0974 1.102 1.0963 1.0974 1.0974 1.102 1.0963 1.0963 1.0974 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 6 6 11 5 5 13 8 8 8 11 11 15 7 7 7 13 13 16 10 10 10 12 12 17 9 9 9 14 14 18 1 1 5 2 2 5 3 3 6 4 4 6 7 7 7 23 23 24 8 8 8 26 26 27 9 9 9 29 29 30 10 10 10 32 32 33 5 5 5 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 11 12 12 13 14 14 11 15 19 15 19 19 13 16 20 16 20 20 12 17 21 17 21 21 14 18 22 18 22 22 5 7 7 5 9 9 6 8 8 6 10 10 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 117.5264 117.526 124.9476 117.5261 117.5264 124.9474 110.9452 112.0237 109.1256 108.5562 107.0832 108.9658 110.9458 112.0236 109.1258 108.5559 107.0829 108.9658 110.9442 112.0234 109.1259 108.5562 107.0838 108.9663 110.9437 112.0235 109.1257 108.5561 107.0844 108.9664 119.159 126.1673 114.6671 119.1591 126.1676 114.6668 119.159 126.1673 114.6675 119.1589 126.1678 114.6664 111.0675 111.5358 112.2479 107.4043 106.5645 107.7522 111.0674 111.5358 112.2479 107.4043 106.5647 107.7521 112.2479 111.0675 111.5357 106.5647 107.7522 107.4043 111.5357 112.2478 111.0675 107.7522 107.4044 106.5646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 11 11 12 12 6 6 12 12 6 6 11 11 5 5 14 14 5 5 13 13 11 11 11 15 15 15 19 19 19 8 8 15 15 19 19 8 8 8 11 11 11 19 19 19 7 7 16 16 20 20 7 7 7 13 13 13 20 20 20 12 12 12 17 17 17 21 21 21 10 10 17 17 21 21 10 10 10 12 12 12 21 21 21 9 9 18 18 22 22 9 9 9 14 14 14 22 22 22 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 13 14 13 14 1 7 1 7 2 9 2 9 3 8 3 8 4 10 4 10 13 16 20 13 16 20 13 16 20 1 5 1 5 1 5 23 24 25 23 24 25 23 24 25 3 6 3 6 3 6 26 27 28 26 27 28 26 27 28 14 18 22 14 18 22 14 18 22 2 5 2 5 2 5 29 30 31 29 30 31 29 30 31 4 6 4 6 4 6 32 33 34 32 33 34 32 33 34 -48.8043 131.1955 131.1966 -48.8036 -158.6796 20.4478 21.3194 -159.5532 -158.6746 20.4594 21.3263 -159.5397 -158.6822 20.4627 21.3181 -159.5371 -158.6633 20.4468 21.3365 -159.5534 -55.4768 -176.9705 62.2761 -176.9705 61.5358 -59.2176 62.276 -59.2177 -179.9711 -150.3869 30.557 -26.8805 154.0634 90.6238 -88.4323 171.3488 -68.8749 52.1613 48.4916 168.2679 -70.696 -67.8051 51.9712 173.0073 -150.3823 30.5428 -26.8759 154.0492 90.628 -88.4469 171.3517 -68.8722 52.164 48.4939 168.2701 -70.6938 -67.8022 51.974 173.0101 -55.4828 -176.9753 62.2706 -176.9756 61.5319 -59.2222 62.2703 -59.2222 -179.9763 -150.3883 30.5485 -26.8829 154.0539 90.6222 -88.441 52.1618 171.3495 -68.8743 -70.694 48.4937 168.2699 173.0083 -67.804 51.9721 -150.4021 30.5605 -26.8969 154.0657 90.6085 -88.4288 -68.873 52.1631 171.3507 168.2718 -70.6921 48.4954 51.9734 173.0095 -67.803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 9037 LenP2D= 29836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.63D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00414 0.00414 0.00414 0.00426 0.00584 0.00602 0.00614 0.00679 0.00789 0.01018 0.01599 0.01658 0.02424 0.03179 0.03404 0.03555 0.03749 0.04311 0.04544 0.04550 0.04668 0.05002 0.05451 0.05564 0.05564 0.05565 0.05663 0.05677 0.05677 0.05678 0.05955 0.05963 0.06791 0.06846 0.12236 0.12565 0.15291 0.15433 0.15869 0.15975 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16019 0.16023 0.18341 0.18454 0.20708 0.21385 0.22808 0.23832 0.24935 0.24970 0.25002 0.25924 0.26014 0.27027 0.28680 0.28785 0.28914 0.28933 0.29740 0.29740 0.29740 0.30691 0.31168 0.31168 0.31172 0.31872 0.33452 0.33462 0.33462 0.33462 0.33966 0.33966 0.33967 0.34027 0.34095 0.34095 0.34095 0.34359 0.35681 0.36421 0.36463 0.36540 0.38156 0.86666 1.03872 1.03873 1.03883 RFO step: Lambda=-1.29750733D-07. 1 2 0.00026926 0.00000010 0.00000012 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.35721 2.35720 2.35721 2.35720 2.72815 2.73128 2.73129 2.73128 2.73128 2.95618 2.90438 2.91190 2.10155 2.90438 2.91190 2.10155 2.95619 2.90438 2.91190 2.10155 2.90438 2.91190 2.10155 2.08313 2.08303 2.08772 2.08313 2.08303 2.08772 2.08772 2.08313 2.08303 2.08303 2.08772 2.08313 2.05005 2.05005 2.18309 2.05005 2.05005 2.18309 1.89506 1.99121 1.87970 1.91780 1.88007 1.89664 1.89505 1.99121 1.87971 1.91780 1.88007 1.89664 1.89511 1.99121 1.87971 1.91779 1.88004 1.89663 1.89512 1.99120 1.87971 1.91779 1.88004 1.89663 2.12257 2.18587 1.97363 2.12256 2.18585 1.97364 2.12258 2.18588 1.97363 2.12256 2.18585 1.97364 1.92324 1.93270 1.93707 1.89770 1.87425 1.89742 1.92324 1.93270 1.93707 1.89770 1.87425 1.89742 1.93707 1.92324 1.93270 1.87425 1.89742 1.89770 1.93271 1.93707 1.92324 1.89742 1.89770 1.87425 -0.86824 2.27331 2.27332 -0.86832 -2.86991 0.31989 0.27173 -2.82166 -2.87029 0.31991 0.27126 -2.82173 -2.86976 0.31980 0.27188 -2.82175 -2.87041 0.31998 0.27113 -2.82166 -1.12201 3.01605 0.90920 3.01604 0.87091 -1.23593 0.90920 -1.23593 2.94042 -2.45532 0.63601 -0.26650 2.82483 1.79689 -1.39497 3.01471 -1.16820 0.94087 0.88200 2.98228 -1.19183 -1.17111 0.92917 3.03824 -2.45548 0.63610 -0.26666 2.82492 1.79672 -1.39488 3.01471 -1.16820 0.94087 0.88201 2.98229 -1.19183 -1.17110 0.92917 3.03824 -1.12185 3.01618 0.90936 3.01618 0.87103 -1.23579 0.90936 -1.23580 2.94057 -2.45497 0.63594 -0.26613 2.82479 1.79722 -1.39505 0.94089 3.01473 -1.16818 -1.19187 0.88197 2.98224 3.03826 -1.17109 0.92919 -2.45483 0.63587 -0.26599 2.82472 1.79736 -1.39512 -1.16818 0.94089 3.01473 2.98224 -1.19188 0.88196 0.92918 3.03825 -1.17109 0.00010 0.00010 0.00010 0.00010 -0.00013 -0.00001 -0.00001 0.00000 -0.00001 -0.00007 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00008 -0.00001 0.00002 0.00002 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00016 -0.00010 -0.00006 0.00006 0.00007 0.00001 -0.00004 -0.00005 -0.00006 0.00006 0.00007 0.00001 -0.00004 -0.00005 0.00003 -0.00004 -0.00004 0.00007 0.00003 -0.00007 0.00002 -0.00005 -0.00004 0.00008 0.00004 -0.00007 -0.00012 -0.00006 -0.00003 0.00001 0.00011 0.00009 -0.00012 -0.00005 -0.00003 0.00001 0.00011 0.00009 -0.00003 -0.00012 -0.00006 0.00010 0.00010 0.00001 -0.00006 -0.00003 -0.00012 0.00010 0.00001 0.00010 -0.00034 -0.00020 -0.00019 -0.00005 -0.00079 0.00027 -0.00096 0.00011 0.00087 0.00004 0.00103 0.00021 -0.00097 0.00044 -0.00113 0.00028 0.00097 -0.00005 0.00113 0.00011 0.00042 0.00031 0.00036 0.00032 0.00021 0.00026 0.00036 0.00026 0.00030 0.00082 -0.00029 0.00094 -0.00017 0.00072 -0.00039 0.00039 0.00030 0.00035 0.00020 0.00011 0.00016 0.00045 0.00035 0.00041 0.00102 -0.00045 0.00114 -0.00033 0.00092 -0.00055 0.00039 0.00030 0.00035 0.00019 0.00009 0.00015 0.00045 0.00035 0.00041 -0.00016 -0.00017 -0.00019 -0.00017 -0.00019 -0.00021 -0.00020 -0.00021 -0.00024 -0.00077 0.00009 -0.00072 0.00014 -0.00079 0.00006 0.00029 0.00033 0.00023 0.00031 0.00035 0.00025 0.00038 0.00042 0.00032 -0.00089 0.00018 -0.00084 0.00022 -0.00092 0.00015 0.00023 0.00029 0.00033 0.00026 0.00032 0.00035 0.00032 0.00038 0.00042 2.35731 2.35731 2.35731 2.35731 2.72773 2.73126 2.73126 2.73127 2.73126 2.95598 2.90439 2.91197 2.10160 2.90439 2.91197 2.10160 2.95594 2.90439 2.91197 2.10160 2.90439 2.91197 2.10160 2.08313 2.08302 2.08769 2.08313 2.08302 2.08769 2.08768 2.08313 2.08302 2.08302 2.08768 2.08313 2.05007 2.05008 2.18304 2.05007 2.05008 2.18304 1.89520 1.99124 1.87979 1.91778 1.87992 1.89655 1.89521 1.99124 1.87979 1.91778 1.87992 1.89655 1.89506 1.99126 1.87978 1.91780 1.88000 1.89658 1.89506 1.99126 1.87978 1.91780 1.88000 1.89658 2.12260 2.18583 1.97359 2.12264 2.18589 1.97357 2.12260 2.18583 1.97359 2.12264 2.18589 1.97357 1.92312 1.93265 1.93704 1.89771 1.87436 1.89751 1.92312 1.93265 1.93704 1.89771 1.87436 1.89751 1.93704 1.92313 1.93265 1.87435 1.89751 1.89771 1.93265 1.93704 1.92313 1.89751 1.89771 1.87435 -0.86858 2.27312 2.27312 -0.86836 -2.87070 0.32016 0.27078 -2.82155 -2.86942 0.31995 0.27229 -2.82152 -2.87073 0.32024 0.27075 -2.82147 -2.86944 0.31993 0.27227 -2.82155 -1.12159 3.01636 0.90956 3.01636 0.87112 -1.23567 0.90956 -1.23567 2.94072 -2.45451 0.63572 -0.26556 2.82466 1.79761 -1.39535 3.01510 -1.16790 0.94123 0.88220 2.98239 -1.19167 -1.17066 0.92953 3.03866 -2.45447 0.63565 -0.26552 2.82459 1.79765 -1.39543 3.01510 -1.16791 0.94122 0.88220 2.98238 -1.19168 -1.17066 0.92952 3.03865 -1.12200 3.01601 0.90916 3.01601 0.87084 -1.23601 0.90916 -1.23600 2.94033 -2.45574 0.63604 -0.26685 2.82493 1.79642 -1.39499 0.94118 3.01505 -1.16795 -1.19156 0.88231 2.98249 3.03864 -1.17068 0.92950 -2.45572 0.63605 -0.26683 2.82494 1.79644 -1.39497 -1.16795 0.94118 3.01505 2.98249 -1.19156 0.88231 0.92950 3.03864 -1.17068 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000020 0.001086 0.000269 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.742781e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 9 10 10 10 15 15 15 16 16 16 17 17 17 18 18 18 11 12 13 14 6 11 12 13 14 8 11 15 19 13 16 20 10 12 17 21 14 18 22 23 24 25 26 27 28 29 30 31 32 33 34 1.2474 1.2474 1.2474 1.2474 1.4437 1.4453 1.4453 1.4453 1.4453 1.5643 1.5369 1.5409 1.1121 1.5369 1.5409 1.1121 1.5644 1.5369 1.5409 1.1121 1.5369 1.5409 1.1121 1.1023 1.1023 1.1048 1.1023 1.1023 1.1048 1.1048 1.1023 1.1023 1.1023 1.1048 1.1023 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 6 6 11 5 5 13 8 8 8 11 11 15 7 7 7 13 13 16 10 10 10 12 12 17 9 9 9 14 14 18 1 1 5 2 2 5 3 3 6 4 4 6 7 7 7 23 23 24 8 8 8 26 26 27 9 9 9 29 29 30 10 10 10 32 32 33 5 5 5 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 11 12 12 13 14 14 11 15 19 15 19 19 13 16 20 16 20 20 12 17 21 17 21 21 14 18 22 18 22 22 5 7 7 5 9 9 6 8 8 6 10 10 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 117.4593 117.4589 125.0818 117.4591 117.4591 125.0818 108.579 114.0881 107.6991 109.8819 107.7201 108.6697 108.5786 114.0882 107.6992 109.8819 107.7203 108.6697 108.582 114.0877 107.6995 109.8813 107.7184 108.6688 108.5822 114.0876 107.6994 109.8813 107.7182 108.6689 121.6144 125.241 113.0808 121.6138 125.2401 113.0811 121.6147 125.2414 113.0807 121.6136 125.2397 113.0812 110.1936 110.7358 110.9857 108.7302 107.3867 108.714 110.1937 110.7357 110.9857 108.7302 107.3867 108.7141 110.9857 110.1936 110.7358 107.3868 108.714 108.7302 110.7359 110.9857 110.1936 108.7139 108.7302 107.3868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 11 11 12 12 6 6 12 12 6 6 11 11 5 5 14 14 5 5 13 13 11 11 11 15 15 15 19 19 19 8 8 15 15 19 19 8 8 8 11 11 11 19 19 19 7 7 16 16 20 20 7 7 7 13 13 13 20 20 20 12 12 12 17 17 17 21 21 21 10 10 17 17 21 21 10 10 10 12 12 12 21 21 21 9 9 18 18 22 22 9 9 9 14 14 14 22 22 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 18 18 18 18 18 18 18 18 13 14 13 14 1 7 1 7 2 9 2 9 3 8 3 8 4 10 4 10 13 16 20 13 16 20 13 16 20 1 5 1 5 1 5 23 24 25 23 24 25 23 24 25 3 6 3 6 3 6 26 27 28 26 27 28 26 27 28 14 18 22 14 18 22 14 18 22 2 5 2 5 2 5 29 30 31 29 30 31 29 30 31 4 6 4 6 4 6 32 33 34 32 33 34 32 33 -49.7463 130.2513 130.2514 -49.7511 -164.4335 18.3282 15.5691 -161.6692 -164.4553 18.3292 15.5421 -161.6733 -164.4251 18.323 15.5775 -161.6744 -164.4626 18.3336 15.5348 -161.669 -64.2866 172.8067 52.0935 172.8064 49.8997 -70.8135 52.0933 -70.8134 168.4734 -140.6797 36.4407 -15.2693 161.851 102.9539 -79.9257 172.73 -66.9329 53.908 50.5351 170.8721 -68.287 -67.0994 53.2376 174.0786 -140.6889 36.4456 -15.2787 161.8558 102.9446 -79.9209 172.73 -66.9331 53.9079 50.5354 170.8724 -68.2867 -67.0993 53.2377 174.0786 -64.2772 172.8144 52.1024 172.8146 49.9062 -70.8058 52.1026 -70.8058 168.4821 -140.6596 36.4369 -15.248 161.8485 102.9729 -79.9306 53.909 172.7312 -66.9318 -68.2892 50.533 170.87 174.0792 -67.0986 53.2384 -140.6516 36.4328 -15.24 161.8444 102.9809 -79.9347 -66.9318 53.909 172.7311 170.8697 -68.2895 50.5326 53.2383 174.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.13939999999985 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AuxInfo=1/0/N:15,16,17,18,7,8,9,10,11,13,12,14,5,6,1,3,2,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)/CRV:9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:34O1O1O1O1NNCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;;s9;s1s5s7;s2s5s9;s3s6s8;s4s6s10;s7;s8;s9;s10;s7;s8;s9;s10;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.839394 0.000000 5.462768 5.675534 0.000000 5.675630 5.462725 2.839402 0.000000 2.352675 2.352669 3.610515 3.610574 0.000000 3.610529 3.610561 2.352678 2.352666 1.443674 0.000000 2.475996 4.379069 3.628347 4.692424 2.488540 2.750422 0.000000 3.628308 4.692321 2.476000 4.379099 2.750396 2.488538 1.564344 0.000000 4.379082 2.475986 4.692219 3.628223 2.488546 2.750427 4.952577 4.887404 0.000000 4.692318 3.628258 4.379059 2.475982 2.750450 2.488548 4.887488 4.952576 1.564351 0.000000 1.247380 2.947999 4.219324 4.615003 1.445332 2.469313 1.536932 2.518213 3.854755 4.019647 0.000000 2.948063 1.247379 4.614808 4.219294 1.445334 2.469310 3.854742 4.019543 1.536932 2.518267 2.565004 0.000000 4.219312 4.614964 1.247379 2.947980 2.469311 1.445333 2.518208 1.536931 4.019603 3.854747 2.978842 3.622804 0.000000 4.614853 4.219305 2.948086 1.247379 2.469312 1.445334 4.019594 3.854752 2.518271 1.536933 3.622807 2.978873 2.565005 0.000000 2.832283 5.230923 4.938991 6.213276 3.799167 4.274317 1.540912 2.605618 6.283097 6.333524 2.519402 5.008028 3.919930 5.551362 0.000000 4.938952 6.213157 2.832313 5.230991 4.274297 3.799178 2.605618 1.540912 6.333440 6.283118 3.919935 5.551310 2.519401 5.008066 3.061546 0.000000 5.230915 2.832201 6.213057 4.938880 3.799158 4.274316 6.283085 6.333425 1.540912 2.605617 5.008023 2.519393 5.551373 3.919982 7.500791 7.810855 0.000000 6.213171 4.938914 5.230858 2.832176 4.274333 3.799148 6.333511 6.283066 2.605616 1.540912 5.551417 3.919978 5.007992 2.519394 7.810947 7.500795 3.061590 0.000000 3.062493 5.000545 3.593613 4.267960 2.891512 2.812158 1.112093 2.177549 5.196531 4.785766 2.153918 4.313071 2.659043 3.798697 2.169855 2.920523 6.558444 6.125919 0.000000 3.593534 4.267779 3.062445 5.000503 2.812096 2.891473 2.177550 1.112093 4.785596 5.196449 2.659053 3.798587 2.153921 4.313026 2.920525 2.169855 6.125734 6.558332 3.076442 0.000000 5.000597 3.062575 4.267685 3.593397 2.891536 2.812214 5.196529 4.785682 1.112092 2.177559 4.313077 2.153895 3.798758 2.659203 6.558443 6.125830 2.169843 2.920462 5.509642 4.592049 0.000000 4.267859 3.593468 5.000638 3.062617 2.812267 2.891569 4.785843 5.196602 2.177559 1.112092 3.798850 2.659196 4.313115 2.153893 6.126005 6.558550 2.920463 2.169844 4.592298 5.509634 3.076463 0.000000 2.575105 5.307467 5.777087 6.655246 4.110391 4.780193 2.182265 3.548843 6.537346 6.538009 2.689272 5.211780 4.699117 5.934551 1.102346 4.118640 7.628175 8.022673 2.553183 3.854975 6.978900 6.146438 0.000000 3.902559 6.269555 5.074139 6.572165 4.650264 4.860617 2.189114 2.924338 7.128454 7.049115 3.480716 5.948914 4.252490 6.092347 1.102291 2.808299 8.424502 8.465598 2.470602 3.418409 7.332541 6.878803 1.791810 0.000000 2.996178 5.109307 5.300509 6.808309 4.050214 4.676892 2.194147 2.828215 6.444876 6.749280 2.845658 5.075755 4.272640 6.053335 1.104772 3.282952 7.590103 8.257436 3.097055 2.716770 6.637628 6.625409 1.778628 1.793601 0.000000 5.777041 6.655105 2.575103 5.307486 4.780166 4.110390 3.548844 2.182265 6.537889 6.537325 4.699123 5.934487 2.689274 5.211794 4.118640 1.102346 8.022532 7.628122 3.854973 2.553183 6.146229 6.978960 5.189030 3.887835 4.211468 0.000000 5.074081 6.572011 3.902577 6.269623 4.860585 4.650267 2.924338 2.189113 7.049006 7.128465 4.252495 6.092271 3.480714 5.948944 2.808299 1.102291 8.465477 8.424496 3.418408 2.470601 6.878596 7.332646 3.887835 2.405084 2.794477 1.791810 0.000000 5.300498 6.808241 2.996261 5.109447 4.676894 4.050251 2.828213 2.194146 6.749259 6.444964 4.272641 6.053319 2.845653 5.075839 3.282949 1.104772 8.257419 7.590191 2.716767 3.097055 6.625300 6.637800 4.211465 2.794475 3.802932 1.778628 1.793602 0.000000 5.109259 2.995997 6.808152 5.300480 4.050198 4.676870 6.444875 6.749195 2.194147 2.828219 5.075762 2.845665 6.053322 4.272640 7.590122 8.257371 1.104772 3.283054 6.637643 6.625156 3.097047 2.716690 7.559713 8.542655 7.753676 8.592279 8.881617 8.623176 0.000000 5.307487 2.575077 6.654966 5.776949 4.110372 4.780196 6.537304 6.537881 2.182266 3.548847 5.211740 2.689245 5.934572 4.699180 7.628141 8.022526 1.102346 4.118667 6.978873 6.146141 2.553166 3.854941 7.771225 8.601423 7.559659 8.215470 8.573858 8.592316 1.778629 0.000000 6.269547 3.902500 6.571943 5.073990 4.650264 4.860630 7.128454 7.049027 2.189114 2.924326 5.948920 3.480706 6.092370 4.252572 8.424510 8.465522 1.102291 2.808317 7.332555 6.878538 2.470593 3.418306 8.601465 9.300347 8.542640 8.573915 9.195213 8.881710 1.793600 1.791810 0.000000 6.572087 5.074040 6.269490 3.902485 4.860657 4.650261 7.049133 7.128442 2.924326 2.189115 6.092434 4.252568 5.948896 3.480707 8.465638 8.424521 2.808318 1.102291 6.878751 7.332442 3.418306 2.470594 8.574089 9.195360 8.881741 8.601412 9.300348 8.542741 2.794608 3.887841 2.405014 0.000000 6.808217 5.300487 5.109136 2.995927 4.676867 4.050166 6.749222 6.444796 2.828217 2.194147 6.053334 4.272636 5.075692 2.845669 8.257393 7.590050 3.283053 1.104772 6.625279 6.637469 2.716688 3.097048 8.592352 8.881659 8.623123 7.559581 8.542565 7.753687 3.803091 4.211536 2.794606 1.793600 0.000000 6.655105 5.776990 5.307479 2.575080 4.780219 4.110374 6.538003 6.537328 3.548846 2.182265 5.934628 4.699176 5.211729 2.689243 8.022668 7.628204 4.118667 1.102346 6.146361 6.978807 3.854941 2.553167 8.215655 8.574040 8.592387 7.771229 8.601483 7.559807 4.211538 5.189048 3.887840 1.791811 1.778629 0.000000 0.6338511 0.3567536 0.2584370 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= 209 209 209 209 209 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 9013 LenP2D= 29746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.84D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 208 209 209 209 209 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -875.540417067374 -874.498918215535 1.041498851839 -875.544598182818 -1.045679967283 -876.158893146685 -0.614294963867 -876.158100864724 0.000792281961 -876.157948296355 0.000152568369 -876.160990749021 -0.003042452666 -876.161063391535 -0.000072642513 -876.161013027144 0.000050364391 -876.161013272955 -0.000000245811 -876.161013143481 0.000000129475 -876.161013317522 -0.000000174041 -876.161013328201 -0.000000010679 -876.161013328373 -0.000000000172 -876.161013328443 -0.000000000070 -876.161013328456 -0.000000000013 -876.161013328 16 8.730104132130e+02 -4.906825856246e+03 1.727427795828e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.41126232e-05 3.70624289e-05 1.18181812e-04 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002021959 -0.070581118 0.021841960 0.002033030 -0.070575018 -0.021852731 -0.002030399 0.070578110 -0.021851591 0.002025342 0.070577839 0.021845395 0.000001572 -0.003982235 -0.000003568 -0.000005511 0.003983900 -0.000019746 0.003351948 0.001474296 0.003328494 0.003352367 -0.001478673 -0.003341175 -0.003348926 0.001472444 -0.003334038 -0.003347447 -0.001466856 0.003317271 0.011900417 0.057277188 -0.016868322 -0.011908619 0.057266107 0.016881154 0.011906459 -0.057266753 0.016898226 -0.011906298 -0.057280533 -0.016844952 -0.008377165 -0.007197651 0.007449609 -0.008380493 0.007198177 -0.007448060 0.008378943 -0.007198150 -0.007451078 0.008377953 0.007197796 0.007451999 0.000438213 -0.002292245 -0.007063896 0.000437444 0.002291076 0.007064183 -0.000437896 -0.002293852 0.007063870 -0.000440271 0.002295684 -0.007063231 0.001464566 0.000037286 0.000935365 -0.003014760 0.002994244 0.000875959 0.001473283 -0.000721368 -0.005519725 0.001463849 -0.000037076 -0.000935310 -0.003014421 -0.002994769 -0.000874818 0.001475497 0.000721564 0.005518861 -0.001474561 -0.000722040 0.005519356 -0.001464081 0.000037374 -0.000935141 0.003014873 0.002994645 -0.000875116 0.003014606 -0.002993590 0.000875524 -0.001473105 0.000721908 -0.005520066 -0.001464447 -0.000037710 0.000935338 0.070581118 0.019290942 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -876.180264632877 -876.180305187901 -0.000040555024 -876.180304578796 0.000000609105 -876.180305406249 -0.000000827453 -876.180305591097 -0.000000184848 -876.180305610313 -0.000000019216 -876.180305613660 -0.000000003347 -876.180305613696 -0.000000000036 -876.180305613703 -0.000000000007 -876.180305614 9 8.721056064236e+02 -4.883194433650e+03 1.716061940216e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.780467 -18.780464 -18.780461 -18.780458 -14.106530 -14.106503 -10.041367 -10.041365 -10.041362 -10.041358 -9.950063 -9.950053 -9.949989 -9.949984 -9.904905 -9.904902 -9.904899 -9.904896 -1.023415 -0.999276 -0.982778 -0.981552 -0.948733 -0.802323 -0.792344 -0.771236 -0.698502 -0.690783 -0.676211 -0.629856 -0.621443 -0.576747 -0.573616 -0.572104 -0.533923 -0.495749 -0.489598 -0.484114 -0.464110 -0.428510 -0.419111 -0.409525 -0.409190 -0.401149 -0.397641 -0.393631 -0.380461 -0.378465 -0.374484 -0.365395 -0.360558 -0.355866 -0.351522 -0.343652 -0.343621 -0.336115 -0.335504 -0.334922 -0.332072 -0.313762 -0.310799 -0.301006 -0.268231 -0.251711 -0.247329 -0.222210 -0.220631 -0.101982 -0.096585 -0.046717 -0.041978 0.021606 0.057947 0.069849 0.070932 0.071318 0.078459 0.097296 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1.510290 1.631307 1.653616 1.656433 1.699458 22.367071 22.405300 22.426468 22.436815 22.560576 22.575992 22.585535 22.600111 22.638704 22.640619 22.647962 22.658715 31.448377 31.464069 41.506592 41.510405 41.521148 41.538744 29.116271 29.116584 29.116312 29.116587 22.045714 22.044870 15.956538 15.956495 15.956598 15.956916 15.956902 15.957936 15.956101 15.956624 15.956190 15.956281 15.956805 15.956931 2.169660 2.527675 2.683966 2.707778 2.422390 2.310095 1.449269 1.439858 1.583457 1.447729 1.437564 1.713512 1.436280 1.907344 1.610443 1.477925 1.410655 1.187399 1.117900 1.491836 1.410233 1.246114 1.104581 1.396760 2.142404 2.427147 1.966321 2.493488 1.245047 1.513584 1.399431 1.282241 1.197951 1.103192 1.543607 1.195554 1.165787 1.426172 1.359688 1.673768 1.569280 1.221197 1.375746 2.111170 2.345242 2.346953 2.289166 2.448474 2.483120 2.189846 2.133330 2.313455 2.201717 3.282315 1.664421 1.407572 1.454541 1.266735 1.025033 1.100704 1.206547 1.128269 2.049587 1.459908 2.003254 0.964842 0.963140 1.248454 1.339524 1.439305 0.989695 1.274411 1.426907 1.574786 1.801012 1.287240 1.704485 1.362315 2.030740 1.291855 1.491233 1.174281 1.274075 1.940388 1.892873 1.828578 1.412951 1.976853 1.736269 1.819466 1.623660 1.978490 1.361547 1.303287 1.340694 1.378774 2.143472 1.965234 1.533898 2.384287 2.381945 2.352330 1.484943 1.865709 2.510887 2.656978 2.098008 2.112103 2.673189 1.788977 1.871133 1.993357 2.192204 2.178821 2.508825 3.068626 2.611731 1.888242 3.158634 2.213916 2.247385 1.986988 1.823063 2.307244 2.241302 2.004850 2.170126 2.460584 2.378940 2.234001 2.506544 2.404307 2.663667 2.390242 2.659469 2.641742 2.685608 2.569215 2.744640 2.811282 3.148660 2.992305 2.885536 2.865230 2.995214 2.890134 2.742381 2.866285 3.051625 3.072032 3.054497 3.037805 2.568970 2.633817 2.669052 2.666675 2.576584 2.629376 2.682822 2.566203 2.876043 3.007940 2.723429 2.673626 2.656687 2.812483 3.089459 2.943676 4.196319 3.583480 3.434541 3.125493 5.107006 5.163389 5.175345 5.200753 57.412659 57.411224 57.399860 57.399383 57.406980 57.408578 57.403262 57.399885 57.390331 57.393455 57.371829 57.380096 80.091218 80.052017 105.846256 105.845556 105.843634 105.842201 8.721056064236D+02 PT2469.500S Tue Dec 5 14:05:17 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.133974 -0.133963 -0.133971 -0.133970 -0.241133 -0.241134 -0.190786 -0.190762 -0.190766 -0.190802 0.209851 0.209842 0.209843 0.209859 -0.740555 -0.740557 -0.740562 -0.740555 0.258384 0.258374 0.258382 0.258395 0.260492 0.232557 0.224589 0.260493 0.232557 0.224592 0.224591 0.260493 0.232558 0.232561 0.224588 0.260490 0.00000 -14.10650 -10.04137 -10.04136 -10.04136 -10.04136 -9.95006 -9.95005 -9.94999 -9.94998 -9.90491 -9.90490 -9.90490 -9.90490 -1.02342 -0.99928 -0.98278 -0.98155 -0.94873 -0.80232 -0.79234 -0.77124 -0.69850 -0.69078 -0.67621 -0.62986 -0.62144 -0.57675 -0.57362 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155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78047 -18.78046 -18.78046 -18.78046 -14.10653 -14.10650 -10.04137 -10.04136 -10.04136 -10.04136 -9.95006 -9.95005 -9.94999 -9.94998 -9.90491 -9.90490 -9.90490 -9.90490 -1.02342 -0.99928 -0.98278 -0.98155 -0.94873 -0.80232 -0.79234 -0.77124 -0.69850 -0.69078 -0.67621 -0.62986 -0.62144 -0.57675 -0.57362 -0.57210 -0.53392 -0.49575 -0.48960 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1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13256 0.85909 0.98255 0.85623 1.30844 1.05442 1.00270 0.41597 0.20464 0.34161 1.13256 0.85909 0.98255 0.85623 1.30842 1.05441 1.00274 0.41598 0.20464 0.34161 1.13256 0.85909 0.98255 0.85623 1.30844 1.05443 1.00269 0.41597 0.20465 0.34160 1.13256 0.85909 0.98255 0.85623 1.30844 1.05440 1.00273 0.41598 0.20463 0.34161 1.15934 0.83083 0.82833 0.76139 1.03733 0.84137 1.15149 0.16546 0.05139 0.38616 1.15934 0.83083 0.82833 0.76139 1.03732 0.84137 1.15150 0.16544 0.05139 0.38617 1.17430 0.81403 0.72156 0.60837 0.86023 0.88353 0.88664 0.07098 0.08820 0.08939 1.17430 0.81403 0.72156 0.60837 0.86024 0.88352 0.88664 0.07098 0.08820 0.08940 1.17430 0.81403 0.72156 0.60838 0.86023 0.88354 0.88663 0.07098 0.08821 0.08937 1.17430 0.81403 0.72156 0.60838 0.86022 0.88355 0.88663 0.07097 0.08821 0.08937 1.17461 0.81395 0.79543 0.26184 0.85510 0.87117 0.73073 0.08268 0.04154 0.15518 1.17461 0.81395 0.79543 0.26183 0.85508 0.87119 0.73074 0.08267 0.04152 0.15519 1.17461 0.81395 0.79543 0.26183 0.85509 0.87118 0.73073 0.08268 0.04154 0.15516 1.17461 0.81395 0.79543 0.26184 0.85510 0.87118 0.73073 0.08266 0.04151 0.15521 1.17422 0.81433 0.72363 0.71880 0.86914 0.90967 0.93742 0.15628 0.17303 0.24480 1.17422 0.81433 0.72363 0.71880 0.86913 0.90969 0.93742 0.15626 0.17304 0.24480 1.17422 0.81433 0.72363 0.71879 0.86913 0.90968 0.93742 0.15627 0.17303 0.24480 1.17422 0.81433 0.72363 0.71879 0.86914 0.90967 0.93743 0.15628 0.17302 0.24481 0.50720 0.23264 0.50720 0.23263 0.50720 0.23265 0.50720 0.23265 0.50657 0.23963 0.51143 0.25977 0.50863 0.26861 0.50657 0.23963 0.51143 0.25977 0.50863 0.26861 0.50863 0.26861 0.50657 0.23963 0.51143 0.25977 0.51143 0.25977 0.50863 0.26861 0.50657 0.23963 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.158211 -0.158222 -0.158209 -0.158224 -0.213089 -0.213089 -0.197219 -0.197233 -0.197220 -0.197208 0.217781 0.217783 0.217784 0.217780 -0.721321 -0.721320 -0.721317 -0.721317 0.260163 0.260172 0.260153 0.260145 0.253803 0.228801 0.222755 0.253804 0.228803 0.222753 0.222759 0.253801 0.228800 0.228799 0.222761 0.253801 0.00000 -1.97819453e-04 1.97125466e-06 4.03089491e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0005 0.0000 0.0001 0.0005 -85.3912 -140.2753 -103.2351 0.0029 -0.0006 0.0001 24.2427 -30.6415 6.3987 0.0029 -0.0006 0.0001 0.0000 -0.0077 -0.1135 -0.0024 -0.0023 -0.0305 0.0000 -0.0013 -0.0524 -11.1560 -3452.5203 -1972.9036 -434.0924 -0.0648 0.0455 -0.0684 -0.0320 0.0478 -0.0253 -899.5924 -660.4721 -366.6648 -0.0082 0.0159 -0.0317 0 -876.1803056 6.91E-9 4.377E-5 18.023871,-22.7811775,4.7573065,0.0021206,-0.0004205,0.0000453 C01 [X(C12H16N2O4)] -0.0001978 0.000002 0.0000403 @ -0.000008553 -0.000096409 0.000010293 0.000000538 -0.000094039 -0.000029553 -0.000012214 0.000098327 -0.000000178 -0.000002793 0.000092695 0.000038210 -0.000002388 0.000162412 -0.000008333 -0.000002000 -0.000162217 0.000022435 0.000011277 0.000044114 -0.000098981 0.000010915 -0.000040996 0.000107653 -0.000018774 0.000054495 0.000082066 -0.000019030 -0.000057195 -0.000074766 0.000028755 0.000093957 0.000020954 -0.000017165 0.000086184 0.000032981 0.000035538 -0.000101373 -0.000047837 -0.000011530 -0.000080000 -0.000055845 -0.000044926 -0.000032219 -0.000005803 -0.000045495 0.000031538 0.000006349 0.000046471 -0.000031060 0.000008344 0.000045987 0.000031594 -0.000007902 0.000004945 -0.000004280 0.000018707 0.000006626 0.000005427 -0.000018778 -0.000003017 0.000001038 -0.000017528 -0.000001575 -0.000001984 0.000017417 0.000011264 0.000009243 0.000004795 0.000007026 0.000007457 0.000000024 0.000009100 0.000009595 0.000004079 0.000011643 -0.000009359 -0.000004928 0.000006801 -0.000007249 0.000000093 0.000008714 -0.000009655 -0.000003989 -0.000009548 0.000009202 -0.000004615 -0.000011333 0.000009554 -0.000004304 -0.000007089 0.000007821 -0.000000313 -0.000007279 -0.000007997 0.000000409 -0.000009880 -0.000009166 0.000004679 -0.000011011 -0.000009453 0.000004165 236.13939999999985 AuxInfo=1/0/N:15,16,17,18,7,8,9,10,11,13,12,14,5,6,1,3,2,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)/CRV:9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:34O1O1O1O1NNCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;;s9;s1s5s7;s2s5s9;s3s6s8;s4s6s10;s7;s8;s9;s10;s7;s8;s9;s10;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000220668 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.13939999999985 0 1 AuxInfo=1/0/N:15,16,17,18,7,8,9,10,11,13,12,14,5,6,1,3,2,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)/CRV:9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:34O1O1O1O1NNCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;;s9;s1s5s7;s2s5s9;s3s6s8;s4s6s10;s7;s8;s9;s10;s7;s8;s9;s10;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2089.inp" -scrdir="/scratch/" chk=000220668-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 000220668 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000044 0.000744 0.000270 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.682694e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1418.8465965838 212 496 212 67 67 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.13939999999985 AuxInfo=1/0/N:15,16,17,18,7,8,9,10,11,13,12,14,5,6,1,3,2,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)/CRV:9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:34O1O1O1O1NNCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;;s9;s1s5s7;s2s5s9;s3s6s8;s4s6s10;s7;s8;s9;s10;s7;s8;s9;s10;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.839394 0.000000 5.462768 5.675534 0.000000 5.675630 5.462724 2.839401 0.000000 2.352675 2.352669 3.610515 3.610574 0.000000 3.610529 3.610561 2.352678 2.352666 1.443674 0.000000 2.475996 4.379069 3.628348 4.692424 2.488541 2.750422 0.000000 3.628308 4.692321 2.476000 4.379099 2.750396 2.488539 1.564344 0.000000 4.379083 2.475986 4.692219 3.628223 2.488546 2.750427 4.952577 4.887404 0.000000 4.692318 3.628258 4.379059 2.475983 2.750449 2.488548 4.887488 4.952577 1.564350 0.000000 1.247380 2.947999 4.219324 4.615003 1.445333 2.469313 1.536932 2.518214 3.854755 4.019647 0.000000 2.948063 1.247378 4.614809 4.219295 1.445334 2.469310 3.854742 4.019543 1.536933 2.518268 2.565004 0.000000 4.219312 4.614964 1.247380 2.947980 2.469311 1.445333 2.518208 1.536931 4.019604 3.854748 2.978842 3.622804 0.000000 4.614853 4.219305 2.948086 1.247379 2.469312 1.445333 4.019595 3.854753 2.518271 1.536933 3.622807 2.978873 2.565005 0.000000 2.832283 5.230922 4.938991 6.213276 3.799167 4.274317 1.540912 2.605618 6.283097 6.333524 2.519402 5.008027 3.919930 5.551363 0.000000 4.938952 6.213157 2.832313 5.230991 4.274297 3.799179 2.605618 1.540912 6.333440 6.283119 3.919935 5.551310 2.519401 5.008066 3.061547 0.000000 5.230914 2.832201 6.213057 4.938879 3.799157 4.274315 6.283084 6.333425 1.540911 2.605616 5.008022 2.519393 5.551372 3.919981 7.500790 7.810854 0.000000 6.213171 4.938914 5.230858 2.832176 4.274333 3.799148 6.333511 6.283066 2.605616 1.540912 5.551417 3.919978 5.007992 2.519394 7.810947 7.500795 3.061589 0.000000 3.062493 5.000544 3.593614 4.267961 2.891513 2.812158 1.112092 2.177549 5.196532 4.785766 2.153918 4.313071 2.659044 3.798698 2.169854 2.920523 6.558444 6.125919 0.000000 3.593534 4.267778 3.062444 5.000502 2.812096 2.891473 2.177550 1.112093 4.785596 5.196449 2.659053 3.798586 2.153920 4.313026 2.920525 2.169855 6.125733 6.558331 3.076442 0.000000 5.000597 3.062574 4.267686 3.593397 2.891535 2.812214 5.196530 4.785683 1.112091 2.177559 4.313077 2.153895 3.798758 2.659203 6.558443 6.125831 2.169842 2.920462 5.509642 4.592049 0.000000 4.267859 3.593468 5.000639 3.062617 2.812267 2.891569 4.785844 5.196602 2.177559 1.112091 3.798851 2.659197 4.313116 2.153893 6.126005 6.558550 2.920462 2.169843 4.592299 5.509634 3.076462 0.000000 2.575105 5.307467 5.777087 6.655245 4.110392 4.780193 2.182264 3.548843 6.537347 6.538009 2.689272 5.211779 4.699117 5.934552 1.102346 4.118640 7.628175 8.022673 2.553182 3.854975 6.978900 6.146439 0.000000 3.902558 6.269555 5.074139 6.572164 4.650263 4.860617 2.189113 2.924338 7.128454 7.049114 3.480715 5.948913 4.252490 6.092347 1.102291 2.808299 8.424501 8.465598 2.470601 3.418408 7.332541 6.878803 1.791810 0.000000 2.996178 5.109306 5.300509 6.808308 4.050214 4.676891 2.194146 2.828214 6.444876 6.749279 2.845657 5.075754 4.272640 6.053335 1.104771 3.282951 7.590103 8.257435 3.097054 2.716770 6.637628 6.625409 1.778628 1.793601 0.000000 5.777041 6.655104 2.575103 5.307486 4.780167 4.110390 3.548844 2.182265 6.537890 6.537325 4.699122 5.934487 2.689274 5.211794 4.118640 1.102345 8.022532 7.628122 3.854973 2.553183 6.146230 6.978961 5.189029 3.887835 4.211468 0.000000 5.074081 6.572011 3.902577 6.269623 4.860586 4.650268 2.924338 2.189113 7.049006 7.128466 4.252495 6.092270 3.480714 5.948944 2.808299 1.102292 8.465476 8.424497 3.418407 2.470601 6.878597 7.332647 3.887835 2.405083 2.794476 1.791810 0.000000 5.300498 6.808240 2.996261 5.109446 4.676894 4.050251 2.828213 2.194145 6.749259 6.444964 4.272641 6.053319 2.845653 5.075839 3.282950 1.104772 8.257418 7.590191 2.716767 3.097054 6.625300 6.637800 4.211465 2.794476 3.802932 1.778627 1.793602 0.000000 5.109258 2.995997 6.808152 5.300480 4.050198 4.676870 6.444875 6.749195 2.194147 2.828218 5.075762 2.845666 6.053322 4.272639 7.590122 8.257371 1.104772 3.283053 6.637643 6.625155 3.097047 2.716689 7.559713 8.542654 7.753676 8.592279 8.881617 8.623176 0.000000 5.307487 2.575077 6.654966 5.776948 4.110372 4.780195 6.537304 6.537881 2.182265 3.548846 5.211740 2.689245 5.934572 4.699180 7.628141 8.022526 1.102346 4.118667 6.978873 6.146141 2.553165 3.854941 7.771225 8.601422 7.559659 8.215470 8.573858 8.592315 1.778629 0.000000 6.269546 3.902500 6.571944 5.073990 4.650263 4.860630 7.128454 7.049027 2.189114 2.924325 5.948920 3.480706 6.092370 4.252571 8.424509 8.465522 1.102291 2.808316 7.332556 6.878538 2.470592 3.418305 8.601465 9.300347 8.542639 8.573915 9.195213 8.881710 1.793600 1.791810 0.000000 6.572087 5.074041 6.269490 3.902485 4.860657 4.650261 7.049133 7.128443 2.924326 2.189115 6.092435 4.252569 5.948896 3.480707 8.465638 8.424522 2.808318 1.102292 6.878751 7.332442 3.418306 2.470594 8.574089 9.195360 8.881741 8.601413 9.300349 8.542741 2.794608 3.887840 2.405014 0.000000 6.808217 5.300487 5.109136 2.995927 4.676867 4.050166 6.749222 6.444796 2.828216 2.194147 6.053334 4.272637 5.075692 2.845669 8.257393 7.590050 3.283053 1.104773 6.625280 6.637469 2.716688 3.097048 8.592352 8.881658 8.623123 7.559581 8.542565 7.753686 3.803090 4.211536 2.794607 1.793601 0.000000 6.655105 5.776990 5.307479 2.575080 4.780219 4.110373 6.538003 6.537328 3.548846 2.182265 5.934627 4.699177 5.211729 2.689243 8.022668 7.628204 4.118667 1.102346 6.146362 6.978806 3.854940 2.553166 8.215654 8.574040 8.592386 7.771229 8.601484 7.559807 4.211537 5.189048 3.887840 1.791811 1.778629 0.000000 C12H16N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.13939999999985 AuxInfo=1/0/N:15,16,17,18,7,8,9,10,11,13,12,14,5,6,1,3,2,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)/CRV:9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:34O1O1O1O1NNCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;;s9;s1s5s7;s2s5s9;s3s6s8;s4s6s10;s7;s8;s9;s10;s7;s8;s9;s10;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6338511 0.3567536 0.2584370 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= 9870 NPrTT= 50512 LenC2= 9013 LenP2D= 29746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.84D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 208 209 209 209 209 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -875.517111108162 -873.429534306329 2.087576801833 -874.948702588041 -1.519168281712 -876.158131088388 -1.209428500347 -876.167545730284 -0.009414641896 -876.180077256202 -0.012531525918 -876.180282567503 -0.000205311301 -876.180285895574 -0.000003328071 -876.180296303868 -0.000010408294 -876.180305122773 -0.000008818905 -876.180305547428 -0.000000424655 -876.180305410392 0.000000137036 -876.180305585306 -0.000000174914 -876.180305612963 -0.000000027657 -876.180305613506 -0.000000000543 -876.180305613530 -0.000000000024 -876.180305613542 -0.000000000012 -876.180305614 17 8.721056124279e+02 -4.883194463874e+03 1.716061949248e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 402653184 MDV= 147602508 LenX= 147602508 LenY= 147557123 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736091. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.72D-15 1.00D-09 XBig12= 2.68D+02 6.14D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.72D-15 1.00D-09 XBig12= 1.52D+02 2.30D+00. 102 vectors produced by pass 2 Test12= 9.72D-15 1.00D-09 XBig12= 4.10D-01 7.29D-02. 102 vectors produced by pass 3 Test12= 9.72D-15 1.00D-09 XBig12= 1.98D-04 1.66D-03. 73 vectors produced by pass 4 Test12= 9.72D-15 1.00D-09 XBig12= 4.38D-08 2.08D-05. 9 vectors produced by pass 5 Test12= 9.72D-15 1.00D-09 XBig12= 6.68D-12 2.81D-07. 1 vectors produced by pass 6 Test12= 9.72D-15 1.00D-09 XBig12= 1.44D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 491 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.667 -0.001 162.835 0.002 0.001 108.804 254.290 -0.004 347.602 0.002 -0.004 196.744 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2407.300S Tue Dec 5 14:15:29 2017 -18.78047 -18.78046 -18.78046 -18.78046 -14.10653 -14.10650 -10.04137 -10.04136 -10.04136 -10.04136 -9.95006 -9.95005 -9.94999 -9.94998 -9.90491 -9.90490 -9.90490 -9.90490 -1.02342 -0.99928 -0.98278 -0.98155 -0.94873 -0.80232 -0.79234 -0.77124 -0.69850 -0.69078 -0.67621 -0.62986 -0.62144 -0.57675 -0.57362 -0.57210 -0.53392 -0.49575 -0.48960 -0.48411 -0.46411 -0.42851 -0.41911 -0.40952 -0.40919 -0.40115 -0.39764 -0.39363 -0.38046 -0.37847 -0.37448 -0.36540 -0.36056 -0.35587 -0.35152 -0.34365 -0.34362 -0.33611 -0.33550 -0.33492 -0.33207 -0.31376 -0.31080 -0.30101 -0.26823 -0.25171 -0.24733 -0.22221 -0.22063 -0.10198 -0.09659 -0.04672 -0.04198 0.02161 0.05795 0.06985 0.07093 0.07132 0.07846 0.09730 0.09822 0.09870 0.11391 0.11727 0.12594 0.13142 0.13658 0.13765 0.14079 0.14140 0.14770 0.16309 0.17139 0.17770 0.18144 0.18216 0.18365 0.18501 0.19089 0.19394 0.19999 0.22038 0.22370 0.22830 0.24175 0.24795 0.25689 0.26276 0.26454 0.26507 0.27268 0.27286 0.28092 0.29714 0.32369 0.33262 0.33555 0.33574 0.33607 0.35591 0.36299 0.37787 0.39169 0.39633 0.39730 0.40474 0.40632 0.41412 0.43025 0.43657 0.44081 0.45933 0.46316 0.46884 0.47216 0.48075 0.48752 0.49809 0.52080 0.52973 0.53756 0.55713 0.57997 0.60095 0.62154 0.65280 0.66564 0.67974 0.68673 0.72680 0.74719 0.75040 0.77343 0.78685 0.80563 0.80893 0.82154 0.85070 0.85895 0.87453 0.88262 0.88595 0.89143 0.90800 0.90966 0.92020 0.94360 0.97014 0.97973 0.99026 1.01009 1.01790 1.07535 1.08294 1.08466 1.08964 1.09974 1.11440 1.11452 1.11559 1.12874 1.17143 1.17197 1.19898 1.22918 1.27081 1.31654 1.31799 1.36554 1.37874 1.50110 1.51029 1.63131 1.65362 1.65643 1.69946 22.36707 22.40530 22.42647 22.43681 22.56058 22.57599 22.58554 22.60011 22.63870 22.64062 22.64796 22.65871 31.44838 31.46407 41.50659 41.51041 41.52115 41.53874 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.158211 -0.158222 -0.158209 -0.158224 -0.213089 -0.213089 -0.197219 -0.197233 -0.197220 -0.197208 0.217780 0.217783 0.217784 0.217780 -0.721321 -0.721320 -0.721317 -0.721317 0.260163 0.260172 0.260153 0.260145 0.253803 0.228801 0.222756 0.253804 0.228803 0.222754 0.222759 0.253801 0.228800 0.228799 0.222761 0.253800 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N N C C C C C C C C C C C C -0.158211 -0.158222 -0.158209 -0.158224 -0.213089 -0.213089 0.062944 0.062939 0.062933 0.062937 0.217780 0.217783 0.217784 0.217780 -0.015961 -0.015960 -0.015957 -0.015957 0.00000 -2.01457147e-04 1.05378250e-06 -3.91186196e-05 1.84667387e+02 -5.88768131e-04 1.62834974e+02 2.33436353e-03 1.15978536e-03 1.08803678e+02 -15.5490 -10.4925 -8.2231 -0.0005 -0.0004 0.0007 32.6612 44.7114 69.5198 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.5491 44.6802 69.5198 78.4744 85.4720 100.3728 177.0441 178.2693 183.0141 206.0330 206.2269 270.4367 274.0753 283.2921 287.5668 303.1536 310.9443 314.0041 318.1573 349.1081 366.2375 376.5742 424.8616 431.6295 450.7100 476.3468 512.3908 549.7629 647.0008 647.1131 689.8179 691.0641 696.3147 752.2410 806.4988 829.3957 854.2200 886.4888 901.9395 968.2990 968.8455 999.3541 1025.2650 1045.4092 1072.3650 1080.8260 1085.6211 1098.7331 1126.0733 1130.7260 1147.6643 1150.0748 1150.9109 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