Gaussian 09 GINC-KIMIK2075 CBGUSER 000225061 EM64L-G09RevD.01 10-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 348.18639999999976 0 1 AuxInfo=1/0/N:23,24,25,26,13,14,19,20,15,16,17,18,21,22,11,12,7,8,9,10,3,4,1,2,5,6/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1,23.1,24.1,25.1,26.1/rA:42O1O1O1O1O1O1NNNNNNC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s7s11s13;s8s12s14;s1s9s13;s2s10s14;s3s13;s4s14s19;s5s7s9;s6s8s10;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19126.inp" -scrdir="/scratch/" chk=000225061.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225061 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 16 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 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 0 0 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 19 23 23 23 24 24 24 25 25 25 26 26 26 17 18 19 20 21 22 15 21 23 16 22 24 17 21 25 18 22 26 15 39 40 16 41 42 15 17 19 16 18 20 20 27 28 29 30 31 32 33 34 35 36 37 38 1.2136 1.2136 1.2114 1.2114 1.215 1.215 1.4059 1.4524 1.4865 1.4059 1.4524 1.4865 1.452 1.4001 1.4898 1.452 1.4001 1.4898 1.3816 1.032 1.0104 1.3816 1.032 1.0104 1.4001 1.4492 1.4637 1.4001 1.4492 1.4637 1.5589 1.1026 1.1144 1.1028 1.1028 1.1026 1.1144 1.1075 1.1031 1.1039 1.1039 1.1075 1.1031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 15 15 21 16 16 22 17 17 21 18 18 22 15 15 39 16 16 41 15 15 17 16 16 18 7 7 11 8 8 12 1 1 9 2 2 10 3 3 13 4 4 14 5 5 7 6 6 8 7 7 7 27 27 28 8 8 8 30 30 31 9 9 9 33 33 34 10 10 10 36 36 37 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 23 23 22 24 24 21 25 25 22 26 26 39 40 40 41 42 42 17 19 19 18 20 20 11 13 13 12 14 14 9 13 13 10 14 14 13 20 20 14 19 19 7 9 9 8 10 10 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 122.4724 121.3454 116.1554 122.4723 121.3457 116.1551 124.7068 118.6721 116.6202 124.7066 118.6768 116.6156 119.6108 121.0159 113.4702 119.6108 121.0162 113.4706 122.518 123.6097 113.8711 122.5181 123.6098 113.871 118.105 119.1611 122.5828 118.1051 119.1611 122.5827 117.1428 127.7434 115.0739 117.143 127.7431 115.0741 126.3685 118.9673 114.5937 126.3686 118.9669 114.5941 119.0722 124.9961 115.9292 119.0722 124.9957 115.9294 111.098 109.6326 111.2928 106.9434 110.749 106.9382 111.2932 111.0981 109.6323 110.7491 106.9381 106.9431 109.5131 110.3181 110.7049 108.5256 109.0094 108.7251 110.7033 109.5137 110.3195 109.0081 108.7238 108.5278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 23 23 15 15 23 23 15 15 15 21 21 21 22 22 24 24 16 16 24 24 16 16 16 22 22 22 21 21 25 25 17 17 25 25 17 17 17 21 21 21 22 22 26 26 18 18 26 26 18 18 18 22 22 22 39 39 40 40 41 41 42 42 17 17 19 19 15 15 19 19 15 15 17 17 18 18 20 20 16 16 20 20 16 16 18 18 3 3 13 13 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 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 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 19 19 19 19 15 15 15 15 21 21 21 21 23 23 23 23 23 23 16 16 16 16 22 22 22 22 24 24 24 24 24 24 17 17 17 17 21 21 21 21 25 25 25 25 25 25 18 18 18 18 22 22 22 22 26 26 26 26 26 26 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 11 13 11 13 5 9 5 9 27 28 29 27 28 29 12 14 12 14 6 10 6 10 30 31 32 30 31 32 1 13 1 13 5 7 5 7 33 34 35 33 34 35 2 14 2 14 6 8 6 8 36 37 38 36 37 38 7 13 7 13 8 14 8 14 7 11 7 11 1 9 1 9 3 20 3 20 8 12 8 12 2 10 2 10 4 19 4 19 4 14 4 14 172.4963 -3.1532 -5.5455 178.8049 -177.7588 2.7973 0.378 -179.0658 -61.6879 -179.6755 62.2244 120.1525 2.1649 -115.9352 172.4967 -3.1523 -5.5446 178.8064 -177.76 2.7939 0.3763 -179.0698 62.2218 -61.691 -179.6781 -115.9372 120.15 2.1628 174.6681 -3.2142 -4.9562 177.1614 -178.8721 0.5345 0.7592 -179.8342 20.6854 -98.6992 140.9089 -158.9691 81.6463 -38.7457 174.6721 -3.2115 -4.9493 177.167 -178.873 0.536 0.7555 -179.8355 140.7608 20.5397 -98.8488 -38.8911 -159.1122 81.4993 169.2275 -15.2814 18.0374 -166.4715 169.2315 -15.278 18.0396 -166.4699 0.1454 -175.3 179.7236 4.2782 -174.7669 2.8498 5.6173 -176.766 -124.3035 58.8031 55.3075 -121.5858 0.1492 -175.2956 179.7281 4.2833 -174.7739 2.8444 5.6096 -176.7721 -124.3074 58.7982 55.3043 -121.5901 101.0488 -81.8093 -81.8103 95.3317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 252 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 42 42 42 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= 17766 NPrTT= 92400 LenC2= 15055 LenP2D= 46781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.29D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00501 0.00507 0.00548 0.00930 0.01013 0.01014 0.01041 0.01043 0.01180 0.01218 0.01242 0.01263 0.01290 0.01377 0.01414 0.01434 0.01514 0.01619 0.01663 0.01809 0.01868 0.01935 0.01989 0.02071 0.03158 0.03466 0.04515 0.04599 0.07087 0.07092 0.07293 0.07358 0.07432 0.07586 0.07622 0.07652 0.07984 0.09291 0.15005 0.15539 0.15610 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16009 0.16063 0.16114 0.16725 0.17265 0.19444 0.21505 0.24316 0.24647 0.24965 0.24978 0.24986 0.24990 0.24995 0.24996 0.24997 0.24999 0.25000 0.25182 0.25417 0.25607 0.26384 0.28220 0.28728 0.29646 0.32142 0.32180 0.32696 0.32871 0.33004 0.33204 0.33255 0.33337 0.33342 0.33361 0.33373 0.33394 0.33435 0.33467 0.33603 0.33840 0.34207 0.35715 0.36093 0.36347 0.36793 0.37238 0.38058 0.38311 0.38590 0.40374 0.42243 0.42366 0.42661 0.44417 0.45358 0.45794 0.45897 0.45977 0.46147 0.48894 0.52831 0.69523 0.90109 0.97648 0.97769 0.98328 0.99239 1.07811 1.48803 RFO step: Lambda=-6.83689966D-07. 1 2 3 0.00126071 0.00000140 0.00000000 0.00000063 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 2.38648 2.38646 2.42298 2.42306 2.38697 2.38697 2.64500 2.70007 2.79454 2.64510 2.70005 2.79453 2.73183 2.62696 2.80035 2.73183 2.62697 2.80035 2.56723 1.98709 1.92214 2.56723 1.98699 1.92213 2.70357 2.78806 2.78213 2.70351 2.78811 2.78202 2.91877 2.08836 2.07747 2.08913 2.08915 2.08835 2.07747 2.07653 2.08259 2.08305 2.08305 2.07653 2.08259 2.15322 2.10346 2.02624 2.15320 2.10363 2.02609 2.18960 2.06635 2.02704 2.18958 2.06639 2.02701 2.06806 2.11513 2.08957 2.06808 2.11530 2.08961 2.08609 2.19181 2.00526 2.08612 2.19154 2.00550 2.03149 2.09287 2.15747 2.03174 2.09284 2.15724 2.06676 2.19542 2.01998 2.06679 2.19542 2.01996 2.11087 2.04316 2.12780 2.11096 2.04309 2.12770 2.11365 2.14528 2.02425 2.11360 2.14529 2.02429 1.93538 1.86696 1.93775 1.89945 1.92584 1.89676 1.93782 1.93537 1.86691 1.92586 1.89668 1.89948 1.86940 1.91841 1.92102 1.93267 1.92901 1.89352 1.92103 1.86940 1.91838 1.92899 1.89352 1.93271 3.07634 -0.01136 -0.03986 -3.12755 -3.12896 0.01588 -0.01173 3.13311 -1.07253 -3.14131 1.07503 2.09268 0.02390 -2.04294 3.07570 -0.01187 -0.04009 -3.12766 -3.12836 0.01637 -0.01150 3.13322 1.07536 -1.07227 -3.14106 -2.04224 2.09331 0.02453 3.07335 -0.02259 -0.04603 3.14121 -3.13616 0.00213 -0.01633 3.12195 -0.01352 -2.11429 2.08431 -3.13496 1.04746 -1.03713 3.07266 -0.02344 -0.04648 3.14061 -3.13604 0.00235 -0.01646 3.12194 2.08446 -0.01336 -2.11416 -1.03676 -3.13458 1.04781 3.05807 -0.13963 0.07157 -3.12613 3.05961 -0.13821 0.07141 -3.12640 -0.01090 -3.09452 3.12204 0.03842 -3.06580 0.02629 0.08355 -3.10754 -2.49281 0.70616 0.64048 -2.44373 -0.01108 -3.09458 3.12203 0.03854 -3.06517 0.02710 0.08402 -3.10689 -2.49445 0.70636 0.63901 -2.44337 2.07626 -1.12236 -1.12060 1.96396 0.00022 0.00022 0.00016 0.00010 0.00007 0.00007 0.00008 -0.00005 0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00016 0.00000 0.00001 -0.00013 0.00001 -0.00010 0.00000 0.00003 -0.00005 -0.00001 0.00003 0.00011 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00009 -0.00006 -0.00003 0.00002 0.00001 0.00001 0.00003 -0.00004 0.00002 0.00002 -0.00004 -0.00007 0.00003 0.00005 -0.00003 0.00000 0.00003 0.00004 -0.00006 0.00002 0.00002 -0.00003 0.00001 0.00012 0.00001 -0.00012 0.00000 0.00002 -0.00002 0.00012 -0.00009 -0.00004 0.00012 -0.00008 -0.00004 0.00004 0.00003 -0.00007 0.00001 0.00007 -0.00008 0.00006 -0.00007 0.00001 0.00007 -0.00008 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 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-0.00033 0.00049 0.00050 0.00030 0.00031 0.00168 -0.00050 0.00188 -0.00030 -0.00104 0.00105 -0.00223 -0.00013 0.00042 0.00042 0.00004 -0.00001 0.00015 0.00015 0.00033 -0.00037 0.00011 0.00017 -0.00035 0.00011 -0.00048 0.00013 0.00011 -0.00049 0.00010 0.00011 0.00008 -0.00043 -0.00001 0.00002 -0.00030 0.00001 -0.00028 0.00011 0.00013 -0.00005 0.00009 0.00025 0.00042 0.00004 -0.00007 -0.00003 -0.00004 0.00004 -0.00007 -0.00005 -0.00003 -0.00002 -0.00003 -0.00005 -0.00002 -0.00005 0.00032 -0.00026 0.00001 0.00004 -0.00004 -0.00003 -0.00003 0.00006 -0.00003 -0.00004 0.00007 -0.00023 0.00027 0.00028 -0.00002 -0.00001 0.00011 0.00006 -0.00025 0.00020 -0.00006 0.00029 -0.00023 0.00038 -0.00011 -0.00029 -0.00021 -0.00009 0.00029 0.00047 -0.00048 0.00001 0.00042 -0.00051 0.00010 0.00009 0.00044 -0.00063 -0.00001 0.00020 -0.00012 0.00027 -0.00037 0.00010 0.00034 -0.00040 0.00006 0.00013 -0.00002 0.00002 -0.00020 -0.00001 0.00009 -0.00005 0.00010 0.00005 -0.00008 0.00014 -0.00016 -0.00006 0.00007 0.00008 0.00002 -0.00020 0.00009 0.00008 -0.00006 0.00008 -0.00018 0.00008 -0.00001 0.00100 0.00144 0.00026 0.00070 -0.00019 -0.00052 0.00053 0.00020 -0.00026 -0.00007 -0.00018 -0.00095 -0.00077 -0.00087 0.00129 0.00138 0.00041 0.00050 -0.00049 -0.00055 0.00035 0.00029 -0.00018 -0.00011 0.00000 -0.00100 -0.00093 -0.00082 -0.00055 -0.00054 -0.00045 -0.00044 -0.00025 0.00008 -0.00035 -0.00002 -0.00133 -0.00137 -0.00157 -0.00124 -0.00127 -0.00148 -0.00014 -0.00011 -0.00015 -0.00012 -0.00015 -0.00009 -0.00014 -0.00008 -0.00123 -0.00103 -0.00103 -0.00124 -0.00104 -0.00104 0.00246 0.00201 -0.00002 -0.00047 0.00048 0.00036 -0.00006 -0.00017 -0.00187 -0.00142 -0.00062 -0.00017 0.00140 0.00141 0.00028 0.00029 -0.00137 0.00058 -0.00017 0.00178 -0.00154 -0.00142 -0.00089 -0.00077 0.00091 0.00091 0.00033 0.00033 0.00094 -0.00071 0.00156 -0.00009 -0.00039 0.00118 -0.00228 -0.00070 2.38690 2.38687 2.42303 2.42306 2.38712 2.38713 2.64533 2.69970 2.79465 2.64527 2.69970 2.79465 2.73135 2.62709 2.80046 2.73133 2.62706 2.80046 2.56731 1.98666 1.92212 2.56725 1.98669 1.92214 2.70329 2.78817 2.78226 2.70346 2.78819 2.78226 2.91919 2.08840 2.07740 2.08910 2.08911 2.08839 2.07740 2.07648 2.08257 2.08302 2.08302 2.07648 2.08257 2.15317 2.10378 2.02599 2.15321 2.10367 2.02606 2.18957 2.06632 2.02710 2.18955 2.06635 2.02708 2.06784 2.11541 2.08985 2.06806 2.11529 2.08972 2.08615 2.19155 2.00546 2.08606 2.19183 2.00528 2.03187 2.09276 2.15718 2.03153 2.09275 2.15753 2.06724 2.19494 2.01999 2.06721 2.19490 2.02006 2.11097 2.04360 2.12718 2.11095 2.04329 2.12759 2.11391 2.14492 2.02435 2.11394 2.14489 2.02435 1.93551 1.86693 1.93777 1.89925 1.92583 1.89685 1.93777 1.93547 1.86696 1.92579 1.89683 1.89932 1.86933 1.91849 1.92111 1.93269 1.92880 1.89360 1.92111 1.86934 1.91846 1.92881 1.89360 1.93270 3.07734 -0.00991 -0.03960 -3.12685 -3.12915 0.01536 -0.01120 3.13331 -1.07279 -3.14138 1.07486 2.09173 0.02314 -2.04381 3.07699 -0.01048 -0.03968 -3.12716 -3.12885 0.01582 -0.01115 3.13352 1.07519 -1.07238 -3.14105 -2.04324 2.09238 0.02371 3.07280 -0.02313 -0.04648 3.14078 -3.13641 0.00221 -0.01669 3.12193 -0.01486 -2.11566 2.08274 -3.13620 1.04618 -1.03861 3.07252 -0.02355 -0.04662 3.14049 -3.13619 0.00226 -0.01660 3.12186 2.08322 -0.01439 -2.11519 -1.03800 -3.13561 1.04677 3.06052 -0.13762 0.07154 -3.12660 3.06008 -0.13784 0.07135 -3.12657 -0.01278 -3.09594 3.12141 0.03825 -3.06441 0.02771 0.08382 -3.10725 -2.49418 0.70674 0.64031 -2.44195 -0.01262 -3.09600 3.12115 0.03777 -3.06426 0.02801 0.08435 -3.10657 -2.49352 0.70565 0.64057 -2.44345 2.07586 -1.12118 -1.12288 1.96326 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000219 0.000044 0.005838 0.001261 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.062891e-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 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 19 23 23 23 24 24 24 25 25 25 26 26 26 17 18 19 20 21 22 15 21 23 16 22 24 17 21 25 18 22 26 15 39 40 16 41 42 15 17 19 16 18 20 20 27 28 29 30 31 32 33 34 35 36 37 38 1.2629 1.2629 1.2822 1.2822 1.2631 1.2631 1.3997 1.4288 1.4788 1.3997 1.4288 1.4788 1.4456 1.3901 1.4819 1.4456 1.3901 1.4819 1.3585 1.0515 1.0172 1.3585 1.0515 1.0171 1.4307 1.4754 1.4722 1.4306 1.4754 1.4722 1.5445 1.1051 1.0994 1.1055 1.1055 1.1051 1.0994 1.0989 1.1021 1.1023 1.1023 1.0989 1.1021 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 15 15 21 16 16 22 17 17 21 18 18 22 15 15 39 16 16 41 15 15 17 16 16 18 7 7 11 8 8 12 1 1 9 2 2 10 3 3 13 4 4 14 5 5 7 6 6 8 7 7 7 27 27 28 8 8 8 30 30 31 9 9 9 33 33 34 10 10 10 36 36 37 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 23 23 22 24 24 21 25 25 22 26 26 39 40 40 41 42 42 17 19 19 18 20 20 11 13 13 12 14 14 9 13 13 10 14 14 13 20 20 14 19 19 7 9 9 8 10 10 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 123.3704 120.5195 116.0953 123.3691 120.529 116.0866 125.4549 118.393 116.1408 125.4536 118.3956 116.1393 118.4912 121.1882 119.7234 118.4924 121.1977 119.7257 119.5241 125.5814 114.8929 119.5258 125.5658 114.9068 116.396 119.9125 123.614 116.4104 119.911 123.6007 118.4169 125.7885 115.7363 118.4186 125.7882 115.7353 120.9442 117.0645 121.9142 120.9492 117.0602 121.9085 121.103 122.9156 115.9811 121.1004 122.9162 115.9831 110.8891 106.9687 111.0248 108.8304 110.3426 108.6762 111.0288 110.8887 106.966 110.3439 108.672 108.8321 107.1085 109.9171 110.0665 110.7338 110.5239 108.4905 110.0667 107.1087 109.9152 110.523 108.4906 110.736 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 21 21 23 23 15 15 23 23 15 15 15 21 21 21 22 22 24 24 16 16 24 24 16 16 16 22 22 22 21 21 25 25 17 17 25 25 17 17 17 21 21 21 22 22 26 26 18 18 26 26 18 18 18 22 22 22 39 39 40 40 41 41 42 42 17 17 19 19 15 15 19 19 15 15 17 17 18 18 20 20 16 16 20 20 16 16 18 18 3 3 13 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 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 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 19 19 19 15 15 15 15 21 21 21 21 23 23 23 23 23 23 16 16 16 16 22 22 22 22 24 24 24 24 24 24 17 17 17 17 21 21 21 21 25 25 25 25 25 25 18 18 18 18 22 22 22 22 26 26 26 26 26 26 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 11 13 11 13 5 9 5 9 27 28 29 27 28 29 12 14 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.18639999999976 AuxInfo=1/0/N:23,24,25,26,13,14,19,20,15,16,17,18,21,22,11,12,7,8,9,10,3,4,1,2,5,6/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1,23.1,24.1,25.1,26.1/rA:42O1O1O1O1O1O1NNNNNNC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s7s11s13;s8s12s14;s1s9s13;s2s10s14;s3s13;s4s14s19;s5s7s9;s6s8s10;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.157667 0.000000 2.999045 4.996713 0.000000 4.996645 2.998959 3.184711 0.000000 4.596944 6.524380 6.299722 6.786467 0.000000 6.523981 4.596946 6.786422 6.299763 9.688859 0.000000 4.071612 4.933931 4.713761 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2.128842 8.941156 6.092120 7.578995 4.462725 7.406389 4.768274 7.725959 3.236165 8.070831 5.666406 6.826196 2.725496 9.227936 5.069349 9.269641 1.102300 9.853283 5.617806 4.763413 5.885574 9.873550 8.637054 10.024254 1.808833 1.788896 0.000000 8.156765 3.495699 7.504297 6.034177 10.181275 2.721158 8.614310 4.059902 8.942003 2.128844 7.580398 6.092344 7.407320 4.462947 7.727302 4.768400 8.071925 3.236246 6.826669 5.666877 9.229118 2.725323 9.271471 5.068959 9.853710 1.102300 8.639088 10.026391 9.874946 5.884958 5.617811 4.762633 9.719632 10.886287 9.794678 0.000000 8.046133 2.210447 7.064907 4.877618 9.631940 3.815918 7.805382 4.478542 8.572953 2.088427 6.430999 6.097624 6.782691 3.969406 6.855320 4.747857 7.724608 2.502488 6.220973 4.870906 8.658844 3.335602 8.287026 5.775898 9.689770 1.098850 7.592667 9.141068 8.756656 6.406325 6.418697 5.728005 9.695591 10.640522 9.719207 1.808822 0.000000 8.841039 3.538521 7.627950 5.826163 11.065854 2.716223 9.236325 4.071405 9.749634 2.126754 7.794883 6.082628 7.862851 4.467325 8.171184 4.777115 8.735528 3.244854 7.037211 5.661574 10.020995 2.727404 9.858744 5.076398 10.794258 1.102059 9.247538 10.736184 10.291662 5.607820 5.904828 4.772092 10.640305 11.772835 10.885716 1.788895 1.810951 0.000000 5.065432 3.637478 3.812993 1.609903 5.637134 7.675979 3.301133 6.150347 4.806310 5.525428 1.051525 5.351843 2.669582 3.703948 2.077054 4.960154 4.130476 4.079888 2.696793 2.389797 4.554167 6.440332 3.802681 7.453157 6.278674 6.355481 3.733595 4.877410 3.750352 7.685945 7.669320 8.234304 6.585393 6.787289 6.776216 7.044207 5.828865 7.065685 0.000000 5.756447 4.748497 5.192694 3.356639 4.760733 9.081797 2.537782 7.702690 4.721703 6.859118 1.017152 6.965336 3.378997 5.284000 2.076373 6.561099 4.586816 5.450792 4.057098 4.054514 3.965777 7.883138 2.352205 9.026930 6.168980 7.481966 2.202414 3.446901 2.188866 9.351580 9.161046 9.772936 6.753935 6.527882 6.529964 8.058526 6.795515 8.274685 1.789108 0.000000 3.637967 5.065029 1.610273 3.812417 7.676077 5.637237 6.150192 3.301315 5.525641 4.806188 5.351675 1.051469 3.703802 2.669224 4.959913 2.077021 4.080099 4.130184 2.389162 2.695806 6.440404 4.554207 7.452807 3.803296 6.355818 6.278545 7.669123 8.234184 7.685051 3.750995 3.734547 4.877961 5.829290 7.066263 7.044291 6.776556 6.585201 6.786732 4.787035 6.360713 0.000000 4.747492 5.756449 3.356599 5.192741 9.080832 4.761243 7.702014 2.538248 6.858072 4.722003 6.965257 1.017145 5.283231 3.378916 6.560534 2.076463 5.449842 4.586913 4.053545 4.056448 7.882251 3.966212 9.026280 2.353140 7.480678 6.169303 9.160687 9.772385 9.350520 2.189893 2.203363 3.447857 6.794152 8.273638 8.056939 6.530460 6.754200 6.528062 6.360849 7.959497 1.789075 0.000000 0.3767275 0.1140439 0.1012170 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= 275 275 276 276 276 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17766 NPrTT= 92400 LenC2= 14632 LenP2D= 45313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.30D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 277 277 277 277 277 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1320.71242934072 -1320.81217610617 -0.099746765452 -1321.16469818501 -0.352522078839 -1319.52754577273 1.637152412286 -1321.23926012904 -1.711714356312 -1321.38223451166 -0.142974382623 -1321.38759348214 -0.005358970478 -1321.38788837355 -0.000294891413 -1321.38793325285 -0.000044879296 -1321.38794451627 -0.000011263425 -1321.38782676436 0.000117751918 -1321.38782768887 -0.000000924519 -1321.38782533685 0.000002352023 -1321.38783171375 -0.000006376902 -1321.38783178953 -0.000000075772 -1321.38783179253 -0.000000003005 -1321.38783179344 -0.000000000914 -1321.38783179351 -0.000000000065 -1321.38783179352 -0.000000000010 -1321.38783179 19 1.316494650370e+03 -8.020320846759e+03 2.917804319782e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277930 IEndB= 277930 NGot= 402653184 MDV= 402477451 LenX= 402477451 LenY= 402391746 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 6.94828344e-04 -6.41087778e-01 -1.78334948e-03 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 8 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.060206494 0.004961021 0.047107726 -0.060214067 0.005084775 -0.047076988 0.025777308 -0.042895270 0.069711806 -0.025674303 -0.042545864 -0.069966350 -0.050557823 0.042049818 0.007269781 0.050450717 0.042224512 -0.007022604 0.002757226 -0.003411723 -0.000953960 -0.002750038 -0.003426908 0.000940005 -0.008669369 0.003836797 -0.003935950 0.008651425 0.003827776 0.003957247 0.003193517 0.005316683 0.001627202 -0.003204541 0.005317901 -0.001589971 -0.001266878 0.000961754 0.006815183 0.001267457 0.001001914 -0.006817240 -0.010309877 0.000138108 -0.006589015 0.010310323 0.000115716 0.006584014 -0.058146382 0.004277390 -0.034902541 0.058133316 0.004219145 0.034917349 -0.012438791 0.030295703 -0.073130973 0.012358655 0.029878165 0.073316855 0.047516908 -0.039876096 -0.008677074 -0.047423358 -0.040053871 0.008434726 -0.004355471 0.005015502 0.002752413 0.004341749 0.005045346 -0.002724198 0.004209895 0.002032191 0.000202219 -0.004207111 0.002016886 -0.000200167 0.002138447 -0.001460093 -0.001498387 0.009686091 -0.005310666 0.002557927 0.001399568 -0.002777233 -0.000452747 -0.001393077 -0.002784470 0.000436357 -0.002134552 -0.001472030 0.001486839 -0.009672010 -0.005319142 -0.002589852 -0.003168266 -0.004750244 -0.004104348 -0.000950427 -0.000314341 0.000089931 -0.000878072 -0.003546602 -0.002090164 0.000892475 -0.003539166 0.002064083 0.003183349 -0.004764985 0.004095236 0.000956912 -0.000312404 -0.000081937 0.003650725 0.002542912 0.004216847 -0.008968284 0.002915291 -0.002991140 -0.003660195 0.002559926 -0.004196511 0.008960334 0.002925879 0.003008371 0.073316855 0.023011855 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1321.42556472518 -1321.42557683421 -0.000012109031 -1321.42557522176 0.000001612449 -1321.42557710040 -0.000001878635 -1321.42557713403 -0.000000033634 -1321.42557714561 -0.000000011581 -1321.42557714729 -0.000000001678 -1321.42557714745 -0.000000000164 -1321.42557714739 0.000000000064 -1321.42557715 9 1.315591142765e+03 -7.906157834164e+03 2.861143386359e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277930 IEndB= 277930 NGot= 402653184 MDV= 402477451 LenX= 402477451 LenY= 402391746 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.776836 -18.776833 -18.761081 -18.761054 -18.743534 -18.743496 -14.086807 -14.086778 -14.064354 -14.064328 -14.039775 -14.039727 -10.054794 -10.054770 -10.039462 -10.039426 -10.021368 -10.021334 -10.012165 -10.012066 -9.958817 -9.958814 -9.938108 -9.938085 -9.927376 -9.927353 -1.001102 -1.000762 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0.71303 0.99380 1.09419 0.99097 0.10589 0.34016 0.16068 1.15909 0.83119 0.82243 0.78175 1.06654 1.09950 0.98062 0.32583 0.40033 0.19733 1.15909 0.83119 0.82242 0.78170 1.06670 1.09858 0.98141 0.32616 0.39865 0.19866 1.17413 0.81401 0.72965 0.47511 0.88358 0.91158 0.87508 -0.01882 0.19273 -0.02094 1.17413 0.81401 0.72967 0.47502 0.88374 0.91124 0.87527 -0.01822 0.19105 -0.01986 1.17445 0.81393 0.77475 0.27337 0.85970 0.78820 0.88062 -0.02134 0.10309 -0.00401 1.17445 0.81393 0.77476 0.27331 0.85964 0.78847 0.88040 -0.02105 0.10208 -0.00332 1.17452 0.81390 0.78456 0.25866 0.81009 0.79640 0.88176 0.06359 0.13924 0.10066 1.17452 0.81390 0.78455 0.25869 0.81005 0.79708 0.88112 0.06368 0.13888 0.10099 1.17458 0.81374 0.78159 0.45449 0.87855 0.74254 0.85055 0.04356 0.12632 0.04388 1.17458 0.81374 0.78157 0.45444 0.87829 0.74240 0.85100 0.04371 0.12689 0.04325 1.17443 0.81440 0.79040 0.13725 0.86204 0.81248 0.83706 0.06825 0.12955 0.14328 1.17443 0.81440 0.79041 0.13724 0.86196 0.81269 0.83694 0.06836 0.12925 0.14342 1.17421 0.81435 0.73105 0.73191 0.86891 0.97045 0.86187 0.16606 0.20929 0.13933 1.17421 0.81435 0.73105 0.73188 0.86886 0.97070 0.86167 0.16591 0.20960 0.13915 1.17424 0.81435 0.73576 0.70431 0.98260 0.90937 0.79995 0.19030 0.17637 0.11359 1.17424 0.81435 0.73576 0.70431 0.98263 0.90829 0.80100 0.19036 0.17567 0.11421 0.50891 0.24490 0.49904 0.19904 0.50903 0.24979 0.50903 0.24980 0.50890 0.24490 0.49904 0.19904 0.50274 0.22181 0.50872 0.24208 0.50876 0.24341 0.50875 0.24340 0.50274 0.22182 0.50872 0.24207 0.44928 0.15310 0.49249 0.16456 0.44931 0.15315 0.49248 0.16454 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O O N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.241727 -0.241645 -0.263787 -0.263935 -0.265801 -0.265804 -0.220538 -0.220560 -0.216460 -0.216439 -0.664606 -0.664570 -0.016115 -0.016029 0.357230 0.357336 0.176625 0.176545 0.090189 0.090137 0.230850 0.230908 -0.667424 -0.667380 -0.600831 -0.600811 0.246194 0.301913 0.241180 0.241177 0.246192 0.301923 0.275449 0.249202 0.247831 0.247845 0.275439 0.249202 0.397619 0.342950 0.397545 0.342980 0.00000 1.52567214e-03 -2.33570020e-01 -1.12795637e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0039 -0.5937 -0.0029 0.5937 -137.7834 -155.9701 -153.1404 -0.0513 25.4734 0.0197 11.1813 -7.0055 -4.1758 -0.0513 25.4734 0.0197 0.2188 -22.6805 0.6915 -0.1124 -115.3152 -0.1074 -0.1394 8.8073 0.0928 -11.8500 -10415.6676 -1110.1152 -3019.5338 -8.8853 1727.1277 -7.2054 3.3375 905.9872 3.6013 -1928.4288 -1813.9129 -662.9472 0.7555 343.6872 -1.6608 0 -1321.4255771 7.039E-9 6.496E-5 8.3129918,-5.208412,-3.1045798,-0.0381393,18.9388515,0.0146678 C01 [X(C14H16N6O6)] 0.0015257 -0.23357 -0.001128 @ 0.000209140 -0.000006623 0.000110109 -0.000203859 -0.000007710 -0.000114413 0.000083506 -0.000043142 0.000132477 -0.000001751 -0.000066073 -0.000080978 -0.000045758 0.000042830 0.000056910 0.000038001 0.000051582 -0.000066072 -0.000037911 -0.000019896 0.000055199 -0.000003855 -0.000036975 -0.000020799 0.000020362 -0.000021871 -0.000047328 -0.000024002 -0.000012926 0.000052831 0.000195710 -0.000072049 -0.000126295 -0.000121518 -0.000072034 0.000065828 -0.000075591 0.000001011 -0.000050732 0.000088423 -0.000031498 0.000034383 0.000105464 0.000052473 0.000056386 -0.000043762 0.000045776 -0.000054730 -0.000202077 0.000038982 -0.000074865 0.000199835 0.000021699 0.000076589 -0.000076078 -0.000079545 0.000002009 -0.000040442 0.000133486 -0.000091394 0.000047229 -0.000050365 -0.000114560 -0.000049922 -0.000064753 0.000098543 -0.000025474 0.000023197 0.000058260 0.000011852 0.000009845 -0.000032544 -0.000033289 0.000005183 -0.000010719 0.000029609 0.000008253 0.000012709 -0.000010395 0.000007502 -0.000012397 0.000012369 -0.000006261 -0.000014939 -0.000010077 0.000004422 -0.000006771 0.000001127 0.000003303 0.000009642 0.000006704 -0.000000751 0.000012904 -0.000011571 -0.000006522 0.000017414 -0.000010620 -0.000001915 -0.000013234 0.000000258 0.000008747 0.000017528 0.000001746 -0.000002178 0.000006595 -0.000000727 -0.000003579 -0.000007335 0.000010381 -0.000001865 0.000010738 -0.000001312 0.000007053 -0.000018802 -0.000130380 0.000056028 0.000105967 -0.000009580 -0.000002236 0.000009513 0.000091724 0.000083401 -0.000040537 0.000016511 0.000005993 -0.000003087 348.18639999999976 AuxInfo=1/0/N:23,24,25,26,13,14,19,20,15,16,17,18,21,22,11,12,7,8,9,10,3,4,1,2,5,6/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1,23.1,24.1,25.1,26.1/rA:42O1O1O1O1O1O1NNNNNNC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s7s11s13;s8s12s14;s1s9s13;s2s10s14;s3s13;s4s14s19;s5s7s9;s6s8s10;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000225061 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H16N6O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.18639999999976 0 1 AuxInfo=1/0/N:23,24,25,26,13,14,19,20,15,16,17,18,21,22,11,12,7,8,9,10,3,4,1,2,5,6/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1,23.1,24.1,25.1,26.1/rA:42O1O1O1O1O1O1NNNNNNC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s7s11s13;s8s12s14;s1s9s13;s2s10s14;s3s13;s4s14s19;s5s7s9;s6s8s10;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20266.inp" -scrdir="/scratch/" chk=000225061-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 000225061 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 16 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 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 0 0 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000216 0.000077 0.070431 0.026677 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.685890e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2407.9977649814 292 688 292 95 95 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.18639999999976 AuxInfo=1/0/N:23,24,25,26,13,14,19,20,15,16,17,18,21,22,11,12,7,8,9,10,3,4,1,2,5,6/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1,23.1,24.1,25.1,26.1/rA:42O1O1O1O1O1O1NNNNNNC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s7s11s13;s8s12s14;s1s9s13;s2s10s14;s3s13;s4s14s19;s5s7s9;s6s8s10;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.324056 0.000000 2.746225 5.187319 0.000000 5.186873 2.746002 3.349777 0.000000 4.659286 7.825913 6.331582 6.852864 0.000000 7.826241 4.659292 6.853682 6.331613 10.984338 0.000000 4.114833 5.818129 4.796579 4.602547 2.345556 9.424120 0.000000 5.817814 4.114812 4.603287 4.796848 9.423535 2.345520 7.842602 0.000000 2.328569 6.725098 4.268709 5.597541 2.331586 9.260014 2.390442 7.482061 0.000000 6.725520 2.328581 5.598311 4.268607 9.260128 2.331596 7.482732 2.390461 7.758153 0.000000 4.884934 4.280293 4.183050 2.604197 4.688104 8.361205 2.344218 6.837293 4.162338 6.215226 0.000000 4.279540 4.884781 2.604426 4.183083 8.360412 4.688274 6.836739 2.344446 6.214369 4.162383 5.977863 0.000000 2.439420 4.731456 2.398500 3.173251 4.162320 7.601188 2.450117 5.719342 2.473630 5.884996 2.458518 4.428229 0.000000 4.731492 2.439429 3.173872 2.398542 7.601035 4.162292 5.719566 2.450114 5.884755 2.473637 4.428877 2.458337 3.733143 0.000000 3.696285 4.749886 3.658901 3.243828 3.632321 8.347779 1.399675 6.682303 2.808913 6.379463 1.358519 5.642239 1.430669 4.455976 0.000000 4.749549 3.696261 3.244484 3.659121 8.347279 3.632332 6.682224 1.399726 6.378872 2.808950 5.642698 1.358520 4.455713 1.430636 5.464790 0.000000 1.262869 5.843796 2.866516 4.578150 3.675036 8.109275 2.856608 6.189494 1.445621 6.676282 3.781087 4.787346 1.475378 4.637942 2.510755 5.027723 0.000000 5.843925 1.262859 4.578767 2.866423 8.109106 3.675034 6.189881 2.856620 6.676016 1.445621 4.788112 3.781012 4.637998 1.475402 5.028118 2.510770 5.607006 0.000000 2.852292 4.205864 1.282189 2.414886 5.631170 6.638033 3.836963 4.597485 3.790651 5.033808 3.040418 3.133876 1.472239 2.637555 2.581748 3.238915 2.484514 3.829553 0.000000 4.205842 2.852598 2.414906 1.282231 6.638214 5.631097 4.597869 3.836807 5.033827 3.790722 3.134720 3.039765 2.637680 1.472180 3.239343 2.581485 3.829581 2.484677 1.544548 0.000000 3.628343 6.771765 5.096389 5.673385 1.263130 9.891065 1.428815 8.248646 1.390129 8.159034 3.685671 7.134064 2.899446 6.388065 2.490113 7.130322 2.520648 6.977917 4.368128 5.401048 0.000000 6.771930 3.628323 5.674168 5.096444 9.890893 1.263132 8.249060 1.428807 8.158764 1.390130 7.134791 3.685810 6.388117 2.899419 7.130705 2.490136 6.977937 2.520633 5.400842 4.368057 8.764023 0.000000 5.591528 6.376373 6.108666 5.307635 2.742932 10.384968 1.478808 8.970480 3.724412 8.302751 2.755658 8.117385 3.810910 6.737654 2.499646 7.846244 4.334783 6.988155 5.080585 5.595132 2.467225 9.224999 0.000000 6.375922 5.591487 5.308513 6.109132 10.384221 2.742679 8.970374 1.478802 8.301955 3.724342 8.117940 2.756229 6.737415 3.810977 7.846275 2.499804 6.987677 4.334784 5.594784 5.080480 9.224455 2.467098 10.188376 0.000000 2.758570 7.975655 5.236803 6.987140 2.742789 10.044658 3.736225 8.286524 1.481882 8.776363 5.642480 6.996553 3.836683 7.000845 4.290410 7.285875 2.514584 7.826927 4.998830 6.302571 2.437956 9.027926 4.904672 8.922601 0.000000 7.976427 2.758667 6.987957 5.236592 10.045212 2.742770 8.287625 3.736219 8.776743 1.481881 6.997600 5.642524 7.001346 3.836715 7.286776 4.290447 7.827536 2.514617 6.302719 4.999008 9.028618 2.437935 8.923890 4.904519 9.805274 0.000000 6.087898 5.821159 6.471944 5.166215 3.501079 9.996039 2.138587 8.794724 4.380156 7.849963 2.780644 8.223049 4.177775 6.564407 2.829343 7.770874 4.854354 6.581730 5.319922 5.548362 3.207815 8.879454 1.105110 10.090082 5.586424 8.311301 0.000000 5.960383 7.309767 6.864404 6.353186 2.171407 11.179681 2.084319 9.779493 3.825266 9.163022 3.828885 8.906529 4.534153 7.638798 3.376025 8.680277 4.750569 7.898022 5.907974 6.545428 2.439324 10.047756 1.099352 10.948786 4.737443 9.763181 1.792793 0.000000 6.102624 6.759108 6.269900 5.346308 3.478361 10.907194 2.140589 9.411345 4.364640 8.770754 2.752508 8.420645 4.173283 7.079527 2.832586 8.216097 4.848756 7.390705 5.308691 5.806468 3.191461 9.710125 1.105520 10.637547 5.572242 9.422559 1.814625 1.791399 0.000000 6.758854 6.102889 5.347357 6.270900 10.906866 3.477640 9.411565 2.140641 8.770346 4.364501 8.421571 2.753351 7.079633 4.173588 8.216468 2.832961 7.390531 4.848964 5.806481 5.308854 9.709961 3.191141 10.637845 1.105529 9.421695 5.571895 10.597015 11.439887 10.990177 0.000000 5.820571 6.087716 5.167087 6.472164 9.995047 3.501261 8.794397 2.138575 7.848958 4.380244 8.223379 2.781156 6.564006 4.177790 7.770704 2.829419 6.581085 4.854304 5.547853 5.319717 8.878684 3.207924 10.089861 1.105107 8.309783 5.586527 10.065806 10.768150 10.596501 1.814644 0.000000 7.309252 5.960172 6.354021 6.864740 11.178710 2.171015 9.779270 2.084279 9.162038 3.825043 8.906980 3.829412 7.638442 4.534107 8.680198 3.376113 7.897429 4.750419 6.544994 5.907799 10.047032 2.439089 10.948693 1.099352 9.761646 4.737099 10.768273 11.703456 11.439520 1.791359 1.792810 0.000000 2.210300 8.045375 4.877864 7.064138 3.815934 9.631373 4.478527 7.804239 2.088426 8.572567 6.097605 6.429910 3.969334 6.782163 4.747798 6.854374 2.502431 7.723996 4.870608 6.220728 3.335614 8.658138 5.776003 8.285678 1.098852 9.689760 6.418656 5.728315 6.406480 8.755680 7.591105 9.139506 0.000000 3.538390 8.840569 5.826538 7.627547 2.716048 11.065493 4.071358 9.235510 2.126781 9.749489 6.082768 7.794141 4.467523 7.862665 4.777216 8.170597 3.244894 8.735212 5.661761 7.037398 2.727317 10.020538 5.076435 9.857739 1.102062 10.794450 5.904597 4.772117 5.608231 10.291135 9.246254 10.734918 1.810931 0.000000 3.495643 8.155481 6.034246 7.503028 2.721422 10.180249 4.060025 8.612704 2.128842 8.941156 6.092120 7.578995 4.462725 7.406388 4.768274 7.725958 3.236165 8.070830 5.666405 6.826196 2.725495 9.227936 5.069348 9.269641 1.102300 9.853283 5.617805 4.763413 5.885573 9.873549 8.637054 10.024254 1.808833 1.788896 0.000000 8.156765 3.495699 7.504297 6.034177 10.181275 2.721158 8.614310 4.059901 8.942003 2.128844 7.580398 6.092345 7.407320 4.462946 7.727302 4.768401 8.071925 3.236246 6.826669 5.666877 9.229118 2.725322 9.271471 5.068958 9.853711 1.102301 8.639088 10.026391 9.874946 5.884958 5.617811 4.762633 9.719633 10.886288 9.794678 0.000000 8.046133 2.210448 7.064907 4.877618 9.631940 3.815918 7.805382 4.478542 8.572953 2.088427 6.431000 6.097624 6.782691 3.969406 6.855320 4.747857 7.724608 2.502488 6.220973 4.870906 8.658844 3.335601 8.287027 5.775897 9.689771 1.098850 7.592667 9.141068 8.756656 6.406325 6.418698 5.728005 9.695592 10.640523 9.719207 1.808822 0.000000 8.841039 3.538522 7.627950 5.826163 11.065854 2.716223 9.236324 4.071405 9.749634 2.126753 7.794883 6.082628 7.862851 4.467324 8.171185 4.777116 8.735528 3.244854 7.037210 5.661574 10.020995 2.727404 9.858744 5.076398 10.794259 1.102059 9.247537 10.736184 10.291662 5.607820 5.904829 4.772091 10.640305 11.772836 10.885716 1.788895 1.810950 0.000000 5.065432 3.637478 3.812993 1.609903 5.637134 7.675979 3.301132 6.150347 4.806311 5.525429 1.051525 5.351843 2.669582 3.703949 2.077054 4.960154 4.130476 4.079888 2.696793 2.389798 4.554167 6.440332 3.802682 7.453157 6.278674 6.355481 3.733595 4.877410 3.750352 7.685945 7.669321 8.234304 6.585393 6.787290 6.776216 7.044208 5.828865 7.065685 0.000000 5.756446 4.748497 5.192694 3.356639 4.760733 9.081797 2.537782 7.702690 4.721703 6.859117 1.017152 6.965336 3.378997 5.284000 2.076373 6.561099 4.586816 5.450792 4.057098 4.054514 3.965777 7.883138 2.352206 9.026930 6.168980 7.481965 2.202414 3.446901 2.188866 9.351579 9.161046 9.772936 6.753935 6.527883 6.529964 8.058527 6.795516 8.274685 1.789108 0.000000 3.637968 5.065028 1.610273 3.812417 7.676076 5.637237 6.150191 3.301315 5.525641 4.806188 5.351674 1.051469 3.703801 2.669224 4.959913 2.077021 4.080099 4.130184 2.389162 2.695805 6.440404 4.554207 7.452807 3.803297 6.355818 6.278545 7.669123 8.234184 7.685050 3.750995 3.734547 4.877962 5.829290 7.066263 7.044291 6.776556 6.585201 6.786732 4.787035 6.360713 0.000000 4.747492 5.756449 3.356598 5.192741 9.080832 4.761243 7.702014 2.538249 6.858072 4.722003 6.965256 1.017145 5.283230 3.378916 6.560534 2.076463 5.449841 4.586913 4.053545 4.056448 7.882251 3.966213 9.026280 2.353141 7.480678 6.169303 9.160687 9.772385 9.350520 2.189893 2.203363 3.447858 6.794152 8.273638 8.056939 6.530460 6.754200 6.528062 6.360849 7.959497 1.789075 0.000000 C14H16N6O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.18639999999976 AuxInfo=1/0/N:23,24,25,26,13,14,19,20,15,16,17,18,21,22,11,12,7,8,9,10,3,4,1,2,5,6/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1,23.1,24.1,25.1,26.1/rA:42O1O1O1O1O1O1NNNNNNC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s7s11s13;s8s12s14;s1s9s13;s2s10s14;s3s13;s4s14s19;s5s7s9;s6s8s10;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3767275 0.1140439 0.1012170 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= 17766 NPrTT= 92400 LenC2= 14632 LenP2D= 45313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.30D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 277 277 277 277 277 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1320.70087661591 -1320.66019285118 0.040683764724 -1320.93442561571 -0.274232764526 -1315.56283620958 5.371589406125 -1320.94950653476 -5.386670325180 -1321.18049476499 -0.230988230227 -1321.31135213034 -0.130857365350 -1321.41838408879 -0.107031958447 -1321.42309801478 -0.004713925989 -1321.42515695985 -0.002058945078 -1321.42536785672 -0.000210896868 -1321.42539731693 -0.000029460209 -1321.42555640198 -0.000159085053 -1321.42556072330 -0.000004321319 -1321.42555835632 0.000002366980 -1321.42556164942 -0.000003293100 -1321.42556184281 -0.000000193387 -1321.42556185117 -0.000000008360 -1321.42556185205 -0.000000000882 -1321.42556185228 -0.000000000226 -1321.42556185237 -0.000000000092 -1321.42556185 21 1.315591307071e+03 -7.906158681605e+03 2.861144047700e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278410 IEndB= 278410 NGot= 402653184 MDV= 402476971 LenX= 402476971 LenY= 402391266 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652468 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 7.25D+02 1.81D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 2.96D+02 3.04D+00. 126 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 1.24D+00 1.53D-01. 126 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 9.33D-04 2.95D-03. 102 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 2.13D-07 2.68D-05. 20 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 1.93D-11 2.76D-07. 3 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 5.30D-15 6.24D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 629 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.336 26.721 239.707 0.001 0.004 153.149 540.389 117.176 566.641 0.002 0.028 300.885 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7205.900S 2017-12-10T14:54:58.000+01:00 -18.77685 -18.77684 -18.76107 -18.76105 -18.74353 -18.74349 -14.08679 -14.08676 -14.06434 -14.06431 -14.03977 -14.03972 -10.05478 -10.05476 -10.03945 -10.03941 -10.02137 -10.02133 -10.01218 -10.01208 -9.95882 -9.95881 -9.93811 -9.93809 -9.92737 -9.92735 -1.00110 -1.00076 -0.98179 -0.96598 -0.95683 -0.95355 -0.93355 -0.93298 -0.87324 -0.87282 -0.85014 -0.84953 -0.74981 -0.74482 -0.68893 -0.68345 -0.66499 -0.66367 -0.64097 -0.62462 -0.59815 -0.59486 -0.58308 -0.56037 -0.55678 -0.52702 -0.51278 -0.49485 -0.48758 -0.47416 -0.46549 -0.46364 -0.46155 -0.45308 -0.43192 -0.42202 -0.42200 -0.41902 -0.41057 -0.40328 -0.40076 -0.39884 -0.39707 -0.37663 -0.37520 -0.37193 -0.37162 -0.37062 -0.36591 -0.35982 -0.35848 -0.34816 -0.34702 -0.34487 -0.34325 -0.33951 -0.32843 -0.26720 -0.25750 -0.25736 -0.25057 -0.24867 -0.23887 -0.23794 -0.22917 -0.22059 -0.21335 -0.20881 -0.19807 -0.11446 -0.09095 -0.05910 -0.05698 -0.03912 -0.03500 0.03163 0.03389 0.04696 0.05758 0.05926 0.06444 0.08062 0.08376 0.08749 0.08931 0.09685 0.09967 0.11580 0.12535 0.13843 0.14133 0.14555 0.14605 0.14872 0.14909 0.15118 0.16315 0.17275 0.17322 0.17505 0.18297 0.18430 0.18548 0.18876 0.19360 0.20172 0.20656 0.20890 0.21503 0.22037 0.22792 0.22906 0.23576 0.23635 0.25005 0.25142 0.25430 0.26127 0.26904 0.27679 0.27895 0.28185 0.28940 0.29125 0.29162 0.30002 0.31182 0.31619 0.31707 0.32243 0.32560 0.33644 0.34575 0.35132 0.35528 0.35628 0.35970 0.36788 0.37498 0.38410 0.39906 0.40151 0.41124 0.41783 0.41903 0.42699 0.43907 0.44196 0.45530 0.45675 0.46834 0.47285 0.47946 0.48347 0.48632 0.49445 0.49880 0.50631 0.51600 0.52216 0.53833 0.54235 0.55503 0.57579 0.58540 0.60483 0.61349 0.62526 0.63879 0.63957 0.64361 0.64963 0.66599 0.67525 0.68222 0.70773 0.72327 0.74478 0.76561 0.77054 0.77994 0.78647 0.79511 0.79777 0.80895 0.81521 0.83555 0.83794 0.83989 0.85632 0.86623 0.86950 0.87667 0.88216 0.90600 0.91676 0.93416 0.93737 0.95019 0.95524 0.98606 0.99788 1.00804 1.01868 1.02553 1.03687 1.04298 1.04458 1.06000 1.07878 1.08045 1.08585 1.10023 1.10647 1.10770 1.11864 1.13864 1.14356 1.15424 1.17327 1.18135 1.18395 1.19781 1.21109 1.22902 1.26553 1.29527 1.30306 1.38239 1.39219 1.42833 1.43043 1.47775 1.48608 1.66285 1.66405 1.68679 1.69154 1.71366 1.73650 22.25924 22.37145 22.38500 22.44986 22.52554 22.52968 22.54479 22.55403 22.55458 22.56579 22.57281 22.58657 22.68855 22.71477 31.44607 31.44695 31.47899 31.48113 31.51783 31.52049 41.53145 41.53235 41.53791 41.53854 41.56337 41.56820 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O O N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.241662 -0.241578 -0.263695 -0.263840 -0.265865 -0.265870 -0.220758 -0.220783 -0.216573 -0.216552 -0.664588 -0.664547 -0.016103 -0.016008 0.357367 0.357472 0.176574 0.176495 0.089968 0.089888 0.231228 0.231287 -0.667343 -0.667295 -0.600810 -0.600793 0.246167 0.301855 0.241157 0.241152 0.246164 0.301864 0.275436 0.249188 0.247835 0.247849 0.275428 0.249190 0.397639 0.342932 0.397564 0.342961 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O N N N N N N C C C C C C C C C C C C C C -0.241662 -0.241578 -0.263695 -0.263840 -0.265865 -0.265870 -0.220758 -0.220783 -0.216573 -0.216552 0.075984 0.075978 -0.016103 -0.016008 0.357367 0.357472 0.176574 0.176495 0.089968 0.089888 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200.7477 206.6323 231.5461 239.7324 240.0855 280.8124 292.8170 294.1487 302.8081 326.3199 329.2991 338.3394 384.2504 392.8509 401.9883 408.6602 414.2923 418.8938 437.6493 447.9479 456.0894 472.7996 484.3082 494.1010 512.4758 515.0077 610.7919 630.3915 650.6627 656.3756 664.0005 665.6545 693.7583 709.2202 717.3104 741.4295 746.1105 765.3429 790.3200 802.0344 893.1653 923.3825 949.0971 953.0139 954.3989 990.9963 1046.1114 1048.6429 1061.3354 1120.6341 1124.5269 1124.5687 1132.0262 1132.0603 1173.4174 1177.2507 1191.0156 1193.7976 1232.3970 1233.3757 1259.1530 1259.6342 1269.2254 1315.8757 1342.0342 1351.7903 1409.7684 1410.9232 1422.9521 1429.4134 1456.8299 1460.2374 1474.7633 1475.0576 1477.8736 1479.4193 1479.4368 1480.9667 1503.2842 1503.3043 1505.0195 1511.5513 1544.5776 1548.6884 1595.4816 1603.2826 1632.6242 1638.4387 1681.0113 1691.3115 2961.4112 2981.2860 2983.2298 2983.4511 3013.9708 3014.0212 3070.0210 3070.0362 3105.7426 3105.7774 3125.4226 3125.4433 3144.9791 3145.0051 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