Gaussian 09 GINC-KIMIK2069 CBGUSER 000295548 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 264.14619999999985 0 1 AuxInfo=1/0/N:20,18,19,13,10,17,15,16,8,9,14,11,12,7,6,4,5,3,1,2/E:(2,3)(7,8)(12,13)(16,17)(19,20)/CRV:11.3,12.3,13.3,15.1,16.1,17.1/rA:44OOOO1O1O1CCCCC3C3CC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s1s4s7;s2s5s7;s9;s3s6s9;s1;s2;s3;s15;s16;s17;s8;s8;s9;s10;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7526.inp" -scrdir="/scratch/" chk=000295548.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 000295548 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 16 16 16 16 16 16 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 15 12 16 14 17 11 12 14 8 10 11 12 9 21 22 13 14 23 24 25 26 27 28 29 18 30 31 19 32 33 20 34 35 36 37 38 39 40 41 42 43 44 1.371 1.4669 1.3698 1.4677 1.3729 1.4627 1.2082 1.2056 1.2092 1.544 1.5313 1.5333 1.5406 1.5394 1.1158 1.1103 1.5281 1.5244 1.1274 1.0966 1.1007 1.1002 1.0998 1.0961 1.1037 1.514 1.1054 1.1047 1.5126 1.1041 1.1052 1.5148 1.1053 1.1047 1.0966 1.1062 1.0972 1.0957 1.101 1.0995 1.097 1.1007 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 A77 A78 11 12 14 8 8 8 10 10 11 7 7 7 9 9 21 8 8 8 13 13 14 7 7 7 24 24 25 1 1 4 2 2 5 9 9 9 27 27 28 3 3 6 1 1 1 18 18 30 2 2 2 19 19 32 3 3 3 20 20 34 15 15 15 36 36 37 16 16 16 39 39 40 17 17 17 42 42 43 1 2 3 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 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 19 19 19 19 19 19 20 20 20 20 20 20 15 16 17 10 11 12 11 12 12 9 21 22 21 22 22 13 14 23 14 23 23 24 25 26 25 26 26 4 7 7 5 7 7 27 28 29 28 29 29 6 9 9 18 30 31 30 31 31 19 32 33 32 33 33 20 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 117.3627 117.889 118.1972 110.2143 108.3141 110.2706 111.0152 108.3008 108.7162 114.6984 108.4006 108.9585 109.5545 110.0982 104.6367 112.9877 109.1043 109.9716 108.334 108.9409 107.3334 111.8218 111.2266 111.1962 107.5483 107.8094 107.0154 122.2225 109.9168 127.8245 122.8372 109.0784 128.0597 110.7636 112.2713 111.3447 107.6854 106.832 107.7012 122.2761 108.6744 129.0493 108.8845 108.8896 101.0294 112.8148 113.5459 110.9288 109.531 108.4279 100.4684 112.9749 113.4817 111.1235 109.9584 100.7481 108.4675 113.36 112.6561 110.9128 111.5483 110.8894 111.889 107.4037 107.8755 107.0042 111.7037 111.3849 111.4734 107.5898 107.875 106.5673 111.5765 110.9953 111.461 107.2498 107.8701 107.4814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 11 11 11 16 16 12 12 12 17 17 14 14 14 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 10 10 12 12 8 8 10 10 11 11 7 7 7 21 21 21 22 22 22 8 8 8 14 14 14 23 23 23 8 8 13 13 23 23 1 1 1 30 30 30 31 31 31 2 2 2 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 11 11 15 15 15 12 12 16 16 16 14 14 17 17 17 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 4 7 18 30 31 5 7 19 32 33 6 9 20 34 35 9 21 22 9 21 22 9 21 22 24 25 26 24 25 26 24 25 26 1 4 1 4 1 4 2 5 2 5 2 5 13 14 23 13 14 23 13 14 23 27 28 29 27 28 29 27 28 29 3 6 3 6 3 6 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 -3.7701 174.1996 -84.2927 39.0872 155.9168 -6.2596 175.4157 -75.7417 47.951 164.5568 -0.149 179.9934 -77.5831 162.5288 46.0133 -177.3762 59.8548 -53.4646 -55.7471 -178.5161 68.1645 63.1057 -59.6633 -172.9827 -56.6074 -176.8686 63.9662 -176.6183 63.1204 -56.0448 64.0992 -56.162 -175.3272 -87.178 90.6474 33.9571 -148.2174 152.9903 -29.1842 173.7429 -4.4693 53.0713 -125.1409 -67.6499 114.1378 98.1176 -141.3157 -23.8419 -139.7373 -19.1706 98.3032 -25.1858 95.3809 -147.1452 178.7116 58.2901 -62.5607 57.7068 -62.7147 176.4345 -58.7517 -179.1732 59.9759 160.7515 -19.0935 -75.8695 104.2855 41.6236 -138.2214 175.0752 55.4114 -63.9735 54.0709 -65.593 175.0222 -73.2323 167.1038 47.719 -168.0028 71.6545 -47.2341 71.0199 -49.3228 -168.2113 -56.6384 -176.9811 64.1303 -51.2794 68.2797 -171.9452 60.6194 -179.8214 -60.0463 -172.3951 -52.836 66.9392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 264 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 12569 LenP2D= 39283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.16D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00088 0.00287 0.00349 0.00393 0.00396 0.00544 0.00575 0.00597 0.00696 0.00773 0.00851 0.01164 0.02014 0.02099 0.02508 0.03590 0.03986 0.04390 0.04489 0.04631 0.04759 0.05043 0.05075 0.05131 0.05219 0.05413 0.05516 0.05558 0.05576 0.05592 0.05613 0.05637 0.05681 0.05712 0.05736 0.05745 0.05804 0.05832 0.05848 0.05860 0.06037 0.07492 0.09115 0.11558 0.11610 0.11675 0.12769 0.13719 0.13750 0.13792 0.15043 0.15672 0.15733 0.15843 0.15931 0.15999 0.16001 0.16002 0.16015 0.16018 0.16028 0.16042 0.16061 0.16109 0.16320 0.16387 0.16806 0.17404 0.19158 0.21078 0.21955 0.22596 0.23080 0.24292 0.24420 0.24951 0.25056 0.25115 0.25638 0.26294 0.26390 0.27318 0.28629 0.28904 0.29603 0.29848 0.30571 0.30738 0.30943 0.31085 0.31226 0.31914 0.32358 0.32686 0.32987 0.33090 0.33111 0.33119 0.33149 0.33185 0.33242 0.33348 0.33564 0.33596 0.33623 0.33683 0.33728 0.33785 0.33972 0.34010 0.34040 0.34106 0.34133 0.34187 0.34264 0.35130 0.36214 0.36705 0.37883 0.50093 0.51033 0.52321 0.81200 1.00209 1.01676 RFO step: Lambda=-1.65356936D-08. 1 2 3 0.00255971 0.00000266 0.00000000 0.00000081 0.00000002 0.00000002 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 A73 A74 A75 A76 A77 A78 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 2.63091 2.83179 2.62633 2.82990 2.63589 2.82348 2.36966 2.36325 2.36842 2.96074 2.93816 2.91004 2.91648 2.94013 2.08918 2.09003 2.94132 2.88783 2.08583 2.08785 2.08154 2.08183 2.08693 2.08886 2.08896 2.89291 2.08608 2.08159 2.89293 2.08685 2.08178 2.89463 2.08223 2.08626 2.08964 2.08431 2.08601 2.09010 2.08341 2.08443 2.08641 2.08414 2.09034 2.03110 2.03698 2.03090 1.90681 1.88386 1.92982 1.96218 1.89698 1.88438 2.03183 1.88345 1.86086 1.89697 1.91601 1.86803 1.94443 1.93192 1.93760 1.88610 1.88523 1.87612 1.91342 1.93785 1.91887 1.89840 1.89763 1.89706 2.14950 1.94911 2.18251 2.15846 1.92575 2.19813 1.93841 1.93385 1.91805 1.89378 1.88835 1.89009 2.15249 1.92949 2.19962 1.93261 1.89133 1.80464 1.94474 1.95849 1.92625 1.92541 1.89311 1.80595 1.94797 1.96028 1.92508 1.93617 1.80759 1.89158 1.95647 1.94323 1.92341 1.91303 1.93405 1.93671 1.88626 1.88716 1.90533 1.91334 1.93455 1.93406 1.89152 1.89478 1.89460 1.93634 1.93085 1.91654 1.90284 1.88789 1.88820 -0.02196 3.05383 -1.48155 0.65634 2.70067 -0.10323 3.08015 -1.45941 0.67909 2.72351 0.02643 3.11088 -1.49543 2.68567 0.64302 3.09578 0.95862 -1.04309 -1.04883 3.09720 1.09549 1.00876 -1.12840 -3.13011 -1.07479 3.11035 1.01042 3.11742 1.01938 -1.08055 1.03239 -1.06565 3.11760 -1.53942 1.53488 0.56483 -2.64406 2.65719 -0.55169 -3.09890 0.08565 1.09136 -2.00728 -1.04163 2.14292 2.28676 -1.89727 0.18486 -1.86635 0.23281 2.31493 0.17144 2.27060 -1.93047 3.12589 1.01975 -1.06841 0.99995 -1.10620 3.08884 -1.02486 -3.13101 1.06403 2.59055 -0.61009 -1.55900 1.52355 0.47175 -2.72889 -3.05214 1.15072 -0.96905 1.12458 -0.95574 -3.07551 -1.04551 -3.12583 1.03759 -3.05578 1.14005 -0.96469 1.12144 -0.96591 -3.07066 -1.05094 -3.13829 1.04015 -0.97568 1.13852 -3.06171 1.03562 -3.13337 -1.05041 -3.08386 -0.96966 1.11330 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00009 0.00009 0.00012 -0.00004 -0.00004 -0.00001 -0.00010 -0.00010 -0.00008 -0.00080 -0.00062 -0.00070 -0.00052 -0.00074 -0.00056 0.00024 0.00032 0.00035 0.00043 0.00030 0.00038 -0.00130 -0.00120 -0.00125 -0.00138 -0.00128 -0.00133 -0.00137 -0.00127 -0.00132 0.00026 0.00025 0.00024 0.00019 0.00018 0.00017 0.00017 0.00016 0.00015 0.00097 0.00111 0.00107 0.00120 0.00107 0.00120 -0.00032 -0.00026 -0.00028 -0.00037 -0.00030 -0.00033 -0.00038 -0.00031 -0.00034 0.00001 0.00001 0.00001 0.00004 0.00004 0.00004 0.00002 0.00002 0.00003 0.00010 0.00011 0.00013 0.00009 0.00010 0.00012 0.00010 0.00012 0.00013 -0.00001 0.00002 0.00000 0.00000 0.00003 0.00002 0.00002 0.00001 0.00002 -0.00004 0.00003 -0.00014 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00007 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0.00087 0.00094 -0.00116 -0.00109 -0.00115 -0.00122 -0.00115 -0.00121 -0.00122 -0.00115 -0.00121 0.00013 0.00016 0.00014 0.00011 0.00014 0.00012 0.00014 0.00017 0.00015 0.00056 0.00064 0.00065 0.00074 0.00061 0.00069 0.00019 0.00022 0.00021 0.00020 0.00023 0.00022 0.00020 0.00023 0.00021 -0.00006 -0.00004 -0.00008 -0.00009 -0.00007 -0.00011 -0.00007 -0.00005 -0.00009 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00006 0.00000 0.00002 0.00001 0.00002 -0.00003 0.00002 -0.00007 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00004 -0.00001 -0.00005 0.00014 -0.00015 0.00018 -0.00025 0.00013 -0.00002 -0.00013 0.00011 0.00006 0.00001 -0.00002 0.00013 -0.00004 -0.00010 0.00009 -0.00007 -0.00001 0.00000 -0.00002 0.00006 0.00006 -0.00002 -0.00008 -0.00001 0.00014 -0.00013 0.00002 -0.00004 0.00001 -0.00004 -0.00002 0.00000 0.00002 0.00001 0.00004 -0.00007 0.00000 0.00008 0.00004 0.00001 -0.00005 -0.00001 -0.00002 0.00003 0.00002 0.00000 0.00000 -0.00003 -0.00002 0.00003 0.00005 -0.00002 -0.00001 -0.00003 -0.00001 0.00002 -0.00004 0.00002 0.00004 -0.00007 0.00004 -0.00001 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00003 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00013 0.00005 0.00007 0.00008 0.00040 0.00055 -0.00051 -0.00054 -0.00050 -0.00020 0.00002 0.00053 0.00055 0.00055 -0.00015 -0.00011 -0.00007 0.00013 0.00017 0.00021 0.00028 0.00033 0.00036 -0.00001 -0.00007 0.00000 -0.00027 -0.00033 -0.00026 -0.00038 -0.00044 -0.00036 -0.00210 -0.00196 -0.00196 -0.00182 -0.00207 -0.00193 0.00100 0.00115 0.00131 0.00146 0.00117 0.00132 -0.00246 -0.00229 -0.00239 -0.00260 -0.00243 -0.00253 -0.00259 -0.00242 -0.00253 0.00040 0.00041 0.00038 0.00031 0.00032 0.00029 0.00031 0.00033 0.00029 0.00153 0.00175 0.00172 0.00194 0.00167 0.00190 -0.00013 -0.00004 -0.00008 -0.00016 -0.00007 -0.00011 -0.00018 -0.00009 -0.00012 -0.00005 -0.00003 -0.00007 -0.00005 -0.00003 -0.00007 -0.00005 -0.00003 -0.00007 0.00011 0.00011 0.00013 0.00010 0.00010 0.00012 0.00009 0.00009 0.00011 2.63089 2.83180 2.62635 2.82988 2.63595 2.82348 2.36968 2.36326 2.36844 2.96071 2.93818 2.90997 2.91649 2.94013 2.08916 2.09005 2.94133 2.88782 2.08582 2.08786 2.08155 2.08183 2.08692 2.08887 2.08893 2.89291 2.08608 2.08159 2.89294 2.08685 2.08178 2.89464 2.08222 2.08627 2.08965 2.08432 2.08600 2.09010 2.08342 2.08444 2.08641 2.08413 2.09035 2.03111 2.03703 2.03089 1.90676 1.88401 1.92967 1.96236 1.89673 1.88450 2.03181 1.88331 1.86097 1.89702 1.91602 1.86801 1.94456 1.93188 1.93750 1.88619 1.88516 1.87611 1.91342 1.93783 1.91893 1.89846 1.89761 1.89698 2.14950 1.94926 2.18238 2.15847 1.92572 2.19815 1.93837 1.93384 1.91805 1.89380 1.88836 1.89012 2.15242 1.92949 2.19971 1.93265 1.89134 1.80459 1.94473 1.95847 1.92627 1.92543 1.89311 1.80595 1.94794 1.96026 1.92510 1.93622 1.80757 1.89157 1.95644 1.94322 1.92343 1.91299 1.93408 1.93675 1.88619 1.88720 1.90533 1.91337 1.93455 1.93406 1.89149 1.89475 1.89463 1.93632 1.93086 1.91653 1.90285 1.88789 1.88821 -0.02196 3.05396 -1.48150 0.65641 2.70075 -0.10283 3.08070 -1.45993 0.67856 2.72301 0.02624 3.11090 -1.49489 2.68623 0.64357 3.09563 0.95851 -1.04316 -1.04870 3.09737 1.09569 1.00904 -1.12808 -3.12975 -1.07480 3.11028 1.01042 3.11715 1.01905 -1.08081 1.03201 -1.06609 3.11724 -1.54152 1.53292 0.56288 -2.64587 2.65512 -0.55363 -3.09790 0.08680 1.09267 -2.00582 -1.04046 2.14424 2.28430 -1.89955 0.18246 -1.86895 0.23038 2.31239 0.16884 2.26817 -1.93300 3.12629 1.02016 -1.06803 1.00026 -1.10587 3.08913 -1.02455 -3.13068 1.06432 2.59208 -0.60834 -1.55728 1.52549 0.47342 -2.72700 -3.05228 1.15068 -0.96913 1.12442 -0.95581 -3.07562 -1.04569 -3.12592 1.03746 -3.05583 1.14002 -0.96476 1.12139 -0.96594 -3.07072 -1.05099 -3.13832 1.04008 -0.97557 1.13863 -3.06158 1.03572 -3.13327 -1.05029 -3.08377 -0.96957 1.11341 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000006 0.009309 0.002559 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.033574e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 15 12 16 14 17 11 12 14 8 10 11 12 9 21 22 13 14 23 24 25 26 27 28 29 18 30 31 19 32 33 20 34 35 36 37 38 39 40 41 42 43 44 1.3922 1.4985 1.3898 1.4975 1.3949 1.4941 1.254 1.2506 1.2533 1.5668 1.5548 1.5399 1.5433 1.5558 1.1055 1.106 1.5565 1.5282 1.1038 1.1048 1.1015 1.1017 1.1044 1.1054 1.1054 1.5309 1.1039 1.1015 1.5309 1.1043 1.1016 1.5318 1.1019 1.104 1.1058 1.103 1.1039 1.106 1.1025 1.103 1.1041 1.1029 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A73 A74 A75 A76 A77 A78 11 12 14 8 8 8 10 10 11 7 7 7 9 9 21 8 8 8 13 13 14 7 7 7 24 24 25 1 1 4 2 2 5 9 9 9 27 27 28 3 3 6 1 1 1 18 18 30 2 2 2 19 19 32 3 3 3 20 20 34 15 15 15 36 36 37 16 16 16 39 39 40 17 17 17 42 42 43 1 2 3 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 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 19 19 19 19 19 19 20 20 20 20 20 20 15 16 17 10 11 12 11 12 12 9 21 22 21 22 22 13 14 23 14 23 23 24 25 26 25 26 26 4 7 7 5 7 7 27 28 29 28 29 29 6 9 9 18 30 31 30 31 31 19 32 33 32 33 33 20 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 116.3734 116.7106 116.3621 109.2521 107.9375 110.5704 112.4245 108.6892 107.9668 116.4153 107.9135 106.6195 108.6881 109.7793 107.0303 111.4074 110.6909 111.0163 108.0655 108.0157 107.494 109.631 111.0304 109.9431 108.7704 108.7262 108.6934 123.1574 111.676 125.0487 123.6704 110.3375 125.9438 111.0627 110.8015 109.896 108.5055 108.1946 108.294 123.3289 110.5514 126.0292 110.7303 108.3655 103.3983 111.4253 112.213 110.3657 110.3178 108.4672 103.4732 111.6104 112.316 110.2987 110.9342 103.5672 108.3793 112.0975 111.3392 110.2033 109.6085 110.8131 110.9653 108.0745 108.1261 109.1675 109.6264 110.8417 110.8137 108.3761 108.5628 108.5524 110.9443 110.6298 109.8097 109.0248 108.1681 108.1857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 11 11 11 16 16 12 12 12 17 17 14 14 14 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 10 10 12 12 8 8 10 10 11 11 7 7 7 21 21 21 22 22 22 8 8 8 14 14 14 23 23 23 8 8 13 13 23 23 1 1 1 30 30 30 31 31 31 2 2 2 32 32 32 33 33 33 3 3 3 34 34 34 35 35 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 11 11 15 15 15 12 12 16 16 16 14 14 17 17 17 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 4 7 18 30 31 5 7 19 32 33 6 9 20 34 35 9 21 22 9 21 22 9 21 22 24 25 26 24 25 26 24 25 26 1 4 1 4 1 4 2 5 2 5 2 5 13 14 23 13 14 23 13 14 23 27 28 29 27 28 29 27 28 29 3 6 3 6 3 6 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 -1.2583 174.9714 -84.8864 37.6057 154.7368 -5.9144 176.4798 -83.6182 38.9091 156.0455 1.5145 178.24 -85.6816 153.8776 36.8422 177.3751 54.9248 -59.7649 -60.0934 177.4563 62.7667 57.7976 -64.6527 -179.3424 -61.5811 178.21 57.8928 178.6148 58.406 -61.9112 59.1514 -61.0575 178.6254 -88.202 87.9423 32.3625 -151.4932 152.2459 -31.6098 -177.5538 4.9075 62.5301 -115.0087 -59.6808 122.7804 131.0217 -108.7053 10.5914 -106.9341 13.3389 132.6356 9.8226 130.0955 -110.6077 179.1004 58.4272 -61.2152 57.2929 -63.3803 176.9774 -58.7202 -179.3935 60.9642 148.4278 -34.9554 -89.3238 87.2929 27.0291 -156.3541 -174.875 65.9311 -55.5225 64.4338 -54.7601 -176.2137 -59.9031 -179.097 59.4494 -175.0831 65.3203 -55.2725 64.2538 -55.3428 -175.9357 -60.2144 -179.8111 59.5961 -55.9022 65.2321 -175.4229 59.3366 -179.529 -60.184 -176.6919 -55.5575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 264.14619999999985 AuxInfo=1/0/N:20,18,19,13,10,17,15,16,8,9,14,11,12,7,6,4,5,3,1,2/E:(2,3)(7,8)(12,13)(16,17)(19,20)/CRV:11.3,12.3,13.3,15.1,16.1,17.1/rA:44OOOO1O1O1CCCCC3C3CC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s1s4s7;s2s5s7;s9;s3s6s9;s1;s2;s3;s15;s16;s17;s8;s8;s9;s10;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.907133 0.000000 6.177438 6.024823 0.000000 2.259626 3.194774 5.145200 0.000000 4.677469 2.262982 4.033681 3.605856 0.000000 5.881850 5.958627 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1.389794 4.133770 2.851039 1.250580 4.092467 1.543333 2.556520 3.119311 2.517363 2.493884 0.000000 4.456733 5.803402 3.178428 4.062819 4.575551 3.259916 3.833511 2.571204 1.556480 5.004642 3.914046 4.595761 0.000000 5.411290 4.919024 1.394854 4.496071 2.908465 1.253316 3.619263 2.536950 1.528171 4.819146 4.384699 3.570562 2.496627 0.000000 1.498518 4.970593 7.023222 2.759433 5.970059 7.258803 3.818033 4.468536 4.951501 4.234918 2.457100 4.917204 5.111890 6.439146 0.000000 5.330706 1.497518 5.714980 4.136149 2.774866 6.112669 3.808455 5.012497 5.372325 4.317218 4.222593 2.458670 6.852650 5.591705 6.270756 0.000000 7.597501 6.311250 1.494122 6.173216 4.116577 2.762540 5.741258 4.934815 3.794998 6.983185 6.405273 5.168243 4.475971 2.455373 8.498892 6.445953 0.000000 2.492614 6.007970 6.852253 3.321898 6.535684 7.194745 4.497622 4.654588 4.803235 5.142433 3.218200 5.670621 4.501717 6.325256 1.530863 7.290802 8.344031 0.000000 5.717034 2.485593 5.541039 3.979840 3.348345 6.509284 4.487383 5.557240 5.525943 5.351149 4.507530 3.201339 6.903653 5.758636 6.383339 1.530873 6.271218 7.257464 0.000000 8.487874 7.687595 2.492824 7.218721 5.489961 3.319345 6.805520 5.743509 4.512628 8.019175 7.417843 6.467469 4.714344 3.227896 9.318216 7.932343 1.531771 8.941188 7.749458 0.000000 4.112710 4.088970 3.808886 4.250165 2.828377 2.407368 2.177728 1.105548 2.178343 2.709307 3.464372 2.809077 3.197209 2.495917 5.472674 5.192551 4.792998 5.710591 5.922766 5.581702 0.000000 2.907738 4.560533 4.522058 3.627273 3.950417 3.656156 2.160828 1.105994 2.192829 2.729596 2.721334 3.486511 2.540101 3.338361 4.097844 5.905080 5.788488 4.124167 6.457898 6.410920 1.778111 0.000000 3.826168 3.972253 2.425967 2.494103 2.878332 3.291767 2.684013 2.206979 1.103776 4.202481 2.707716 2.884483 2.168786 2.137224 4.598351 4.847089 3.905262 4.524176 4.751704 4.796068 2.989559 2.882663 0.000000 3.829604 3.273574 5.873915 4.592740 3.403154 4.685314 2.189144 2.787818 4.241821 1.104845 3.519694 2.742073 5.342669 4.756847 5.319013 4.479288 6.819006 6.142461 5.672727 7.845514 2.490380 3.106987 4.626916 0.000000 2.930504 2.606434 6.590961 3.859855 3.891013 5.946025 2.204527 3.517035 4.835110 1.101506 2.826467 2.777737 5.910252 5.680965 4.257391 3.949431 7.707453 5.422676 5.058662 8.846722 3.740789 3.733955 4.859239 1.793655 0.000000 2.508854 3.917029 6.380032 4.086974 4.419478 5.412504 2.190785 2.760548 4.250078 1.101655 2.837407 3.481090 4.960596 5.247542 3.919040 5.365876 7.570145 4.716236 6.316876 8.460663 3.012530 2.482673 4.587263 1.793280 1.790198 0.000000 5.315713 6.435402 2.938659 4.558893 5.070513 3.597839 4.706201 3.535845 2.208562 5.991466 4.673852 5.249591 1.104356 2.728804 5.804017 7.333707 4.129293 5.059378 7.183950 4.162966 4.105986 3.631673 2.511255 6.320672 6.852045 6.018789 0.000000 4.999246 6.423932 3.695693 4.973456 5.073142 3.115780 4.291457 2.816634 2.206012 5.218833 4.615069 5.148093 1.105376 2.775562 5.758572 7.515277 4.783135 5.134664 7.725290 4.811741 3.141429 2.581218 3.095911 5.401913 6.225663 5.054790 1.793423 0.000000 3.815062 5.875738 4.099331 3.704230 5.068686 4.257617 3.828928 2.825137 2.194467 4.925750 3.539758 4.823576 1.105431 3.463936 4.249002 7.041795 5.476866 3.471321 7.067047 5.764041 3.675611 2.481910 2.508868 5.459853 5.752316 4.723298 1.789959 1.791908 0.000000 2.122871 4.715227 7.067171 2.443271 5.923039 7.588974 4.077735 4.925742 5.245550 4.651331 2.580316 4.873969 5.564013 6.667480 1.103907 5.848782 8.521820 2.190154 5.767745 9.439012 5.945201 4.774917 4.673428 5.738378 4.507625 4.568709 6.132168 6.349464 4.777949 0.000000 2.055214 5.553244 8.018334 3.751656 6.750419 8.067318 4.465972 5.182678 5.862849 4.524100 3.278545 5.623768 6.000175 7.341540 1.101531 6.875774 9.483038 2.198163 7.120208 10.302107 6.100890 4.697865 5.603929 5.605025 4.415313 4.049115 6.758597 6.531374 5.113999 1.810617 0.000000 5.967286 2.123616 5.441174 4.818400 2.458068 5.662685 4.080477 5.056734 5.387790 4.551543 4.810739 2.593357 6.930042 5.315829 7.042506 1.104314 5.959667 7.973062 2.192790 7.461985 5.016656 6.038442 5.008538 4.453335 4.349285 5.644361 7.390096 7.494008 7.279076 6.723366 7.670740 0.000000 5.709737 2.055452 6.802834 4.788984 3.761603 7.078269 4.446191 5.791575 6.317729 4.642994 4.787617 3.283136 7.773147 6.613552 6.595829 1.101631 7.530467 7.771537 2.199524 9.017599 5.955680 6.595648 5.814808 4.812647 4.034059 5.664113 8.314179 8.412466 7.881705 6.137013 7.057174 1.810297 0.000000 8.002991 6.417335 2.054000 6.317930 4.376755 3.757974 6.201246 5.610818 4.432007 7.512418 6.730544 5.438414 5.178898 3.277111 8.815095 6.338413 1.101867 8.708248 5.942688 2.197791 5.573580 6.518726 4.279742 7.412077 8.124661 8.179358 4.743803 5.643840 6.090239 8.701748 9.834235 5.877709 7.422376 0.000000 7.729619 6.112857 2.119297 6.468375 3.812870 2.450831 5.644032 4.887714 4.045815 6.714722 6.541512 4.969580 4.925287 2.573576 8.779987 6.193968 1.104001 8.766496 6.243117 2.189946 4.519309 5.800860 4.294852 6.387829 7.434141 7.362628 4.793011 5.096923 5.944967 8.841792 9.703601 5.554059 7.234981 1.809183 0.000000 3.445849 6.891363 7.754402 4.134882 7.537556 8.234665 5.553203 5.752853 5.816782 6.164724 4.197133 6.661827 5.416511 7.323900 2.168526 8.111607 9.241600 1.105791 7.965631 9.797148 6.813740 5.218509 5.465584 7.190972 6.352404 5.719784 5.851098 6.060168 4.356249 2.555605 2.536647 8.861816 8.540755 9.547966 9.728243 0.000000 2.804774 5.781341 5.971231 2.852682 6.027652 6.565769 4.297742 4.297528 4.113519 5.246081 3.040072 5.314575 3.766151 5.592750 2.181744 6.970256 7.456172 1.102971 6.788127 8.024458 5.389485 3.933963 3.723177 6.182465 5.620163 4.986852 4.171497 4.550932 2.782215 2.511309 3.110838 7.597447 7.578461 7.774461 7.964647 1.787771 0.000000 2.724767 6.452178 7.005915 3.998964 6.790539 7.040188 4.617302 4.521175 4.805022 5.091721 3.612370 5.964451 4.306210 6.310607 2.184342 7.823635 8.472346 1.103869 7.944405 8.954314 5.492460 3.765938 4.778162 6.012185 5.517925 4.473433 4.974301 4.719597 3.245177 3.107574 2.553441 8.411854 8.320131 8.963358 8.845050 1.789081 1.798494 0.000000 6.807605 3.441004 6.226887 5.056767 4.161475 7.269998 5.544887 6.580369 6.496360 6.338901 5.612581 4.184713 7.884969 6.573121 7.438522 2.168943 6.761534 8.320569 1.106031 8.260278 6.867753 7.515606 5.726578 6.574278 5.996037 7.337935 8.097916 8.701388 8.100712 6.770595 8.152982 2.557741 2.540599 6.298780 6.694868 8.990888 7.835203 9.033474 0.000000 5.665036 2.791813 4.546325 3.699750 2.883234 5.752226 4.290740 5.095800 4.799632 5.403154 4.340145 3.012925 6.144109 4.920674 6.342065 2.181753 5.266263 7.006856 1.102495 6.723153 5.479056 6.046182 3.984071 5.701832 5.330795 6.330244 6.313069 6.991707 6.401968 5.789834 7.197936 2.518082 3.111696 4.900452 5.339675 7.746964 6.396419 7.662275 1.790988 0.000000 5.336473 2.711598 6.060761 3.589817 4.017563 7.106926 4.590600 5.772898 5.764964 5.444495 4.253245 3.583057 7.017781 6.250036 5.782347 2.181807 6.954497 6.710910 1.103034 8.373107 6.305455 6.547771 4.895486 5.958152 5.048791 6.307793 7.308735 7.907964 7.012816 5.037083 6.487034 3.107357 2.553222 6.638663 7.038690 7.312677 6.304032 7.497160 1.793527 1.790539 0.000000 8.536132 8.048056 2.729515 7.175327 5.991645 3.999697 7.105323 6.044371 4.648411 8.421596 7.501527 6.860504 4.597945 3.630601 9.206281 8.334440 2.185036 8.689014 7.990960 1.104080 6.067890 6.627299 4.802159 8.380262 9.236977 8.803706 3.826171 4.811391 5.560193 9.295026 10.225614 7.986196 9.433422 2.551818 3.107756 9.459297 7.710827 8.742980 8.525404 6.922225 8.503184 0.000000 8.314492 7.814439 2.798025 7.332202 5.598061 2.841686 6.650029 5.415925 4.321206 7.743708 7.360560 6.506996 4.365970 3.045058 9.208442 8.221181 2.180157 8.789891 8.210371 1.102880 5.149551 5.966441 4.845876 7.511656 8.656642 8.082873 3.944008 4.220063 5.453961 9.456589 10.136648 7.742378 9.282392 3.109121 2.512815 9.683701 7.944162 8.669296 8.808895 7.233560 8.817381 1.796998 0.000000 9.525580 8.462292 3.446998 8.207528 6.218768 4.129359 7.744570 6.727895 5.561984 8.913351 8.420783 7.285700 5.813484 4.202850 10.383080 8.566974 2.172179 10.036775 8.371741 1.106161 6.474074 7.430480 5.826155 8.660432 9.719270 9.403048 5.259205 5.862952 6.868454 10.475388 11.367239 8.002151 9.640124 2.540971 2.554156 10.890598 9.114712 10.058100 8.770091 7.353800 9.071210 1.790028 1.789255 0.000000 0.3868117 0.2318495 0.1774290 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= 244 244 244 244 244 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 12592 LenP2D= 39250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.29D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 239 239 239 240 241 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -997.453180087465 -997.628049952119 -0.174869864654 -997.758647485438 -0.130597533319 -996.920224416909 0.838423068530 -997.912625185248 -0.992400768339 -997.968344092034 -0.055718906786 -997.987213325228 -0.018869233194 -997.987687939026 -0.000474613798 -997.987705021689 -0.000017082664 -997.987710400600 -0.000005378910 -997.987736150209 -0.000025749609 -997.987737123546 -0.000000973337 -997.987736501326 0.000000622220 -997.987737427749 -0.000000926424 -997.987737438247 -0.000000010498 -997.987737438660 -0.000000000413 -997.987737438741 -0.000000000081 -997.987737438767 -0.000000000025 -997.987737439 18 9.944012100795e+02 -5.827517733572e+03 2.088859243444e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206126 IEndB= 206126 NGot= 402653184 MDV= 402525451 LenX= 402525451 LenY= 402463506 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. 6.34527057e-01 -5.98427303e-01 2.93380465e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 8 8 8 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 1 1 1 1 1 1 1 1 -0.000384540 -0.004745904 -0.018048725 0.010958466 -0.014136440 -0.004357914 0.005364597 -0.004748605 0.019771558 -0.001680878 0.014591419 0.068343108 -0.039586579 0.057261273 0.011777351 -0.018178617 0.010971936 -0.065184257 -0.001895945 0.001326237 0.000202558 -0.003237176 0.003708120 -0.012389781 -0.011462350 -0.003708513 0.005115844 0.002846511 -0.012854885 -0.009329032 -0.011294523 -0.011656948 -0.052098747 0.037635601 -0.039577726 -0.014792966 0.010415303 0.001391049 0.009471267 0.014544818 -0.019118291 0.052509700 0.003091493 -0.010210018 -0.001369610 -0.004132327 -0.009303866 -0.003818801 -0.005887937 0.001946813 0.007602241 0.005552979 0.008537720 0.003611364 0.002597490 0.006665810 0.010061059 0.004457150 0.005521505 -0.007760446 0.003094848 -0.002422761 0.005260848 -0.000812473 -0.001529159 0.002824990 0.006338576 0.006343857 -0.012439101 -0.004925061 0.003986353 -0.001832197 -0.000272651 -0.000187192 0.000963478 0.001090958 0.002570550 -0.000100382 -0.000144935 0.002322730 0.002307849 0.001687935 0.001313408 -0.006755202 -0.005029567 0.004160947 -0.001448711 0.001974568 0.000534990 -0.000309756 0.005081868 0.000533868 0.005492251 -0.001991549 -0.000800502 0.002091097 -0.005767869 0.002244859 0.004499980 -0.002765100 0.005628959 -0.004194202 -0.000517157 0.002811345 -0.000252156 0.004547769 -0.002380747 0.002967912 0.004570793 -0.006021803 0.001807089 0.000507791 -0.000363454 -0.004874804 -0.005354746 -0.002697826 0.002795117 -0.001214759 0.001589015 -0.001262832 0.002024092 -0.003808818 -0.000789811 0.002705752 -0.000080695 0.005081926 -0.001183131 -0.001096473 -0.001761973 -0.003369492 0.005487863 0.000612820 0.068343108 0.014472729 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -998.011500813046 -998.011549896500 -0.000049083455 -998.011548742571 0.000001153929 -998.011550266823 -0.000001524252 -998.011550312001 -0.000000045178 -998.011550330986 -0.000000018984 -998.011550332388 -0.000000001403 -998.011550332457 -0.000000000068 -998.011550332540 -0.000000000083 -998.011550333 9 9.932787621916e+02 -5.805196783752e+03 2.078626536323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206126 IEndB= 206126 NGot= 402653184 MDV= 402525451 LenX= 402525451 LenY= 402463506 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.810615 -18.804360 -18.787464 -18.764347 -18.762083 -18.741630 -10.033111 -10.029371 -10.009516 -9.961839 -9.955231 -9.947562 -9.942493 -9.909898 -9.903153 -9.900012 -9.893690 -9.888745 -9.888707 -9.884503 -1.014060 -1.006510 -0.988407 -0.934259 -0.931294 -0.911295 -0.765022 -0.720940 -0.704179 -0.692463 -0.681459 -0.619966 -0.608405 -0.603139 -0.592753 -0.564949 -0.541416 -0.518112 -0.488481 -0.477463 -0.470362 -0.445744 -0.432623 -0.422758 -0.418971 -0.411309 -0.409998 -0.406448 -0.397216 -0.390574 -0.384683 -0.380438 -0.376173 -0.364640 -0.357415 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0.585844 0.599879 0.615461 0.634433 0.703502 0.710927 0.748790 0.766512 0.777779 0.793294 0.801317 0.809453 0.815989 0.824218 0.837693 0.852233 0.860295 0.866997 0.879962 0.887568 0.889305 0.910558 0.919661 0.933838 0.942414 0.948032 0.974493 0.988114 1.002107 1.014873 1.019020 1.037179 1.045868 1.069926 1.072786 1.081879 1.084865 1.089551 1.092487 1.096420 1.099374 1.112152 1.118297 1.133525 1.139767 1.148379 1.153970 1.182568 1.196300 1.205069 1.244128 1.257571 1.279231 1.290876 1.304116 1.345721 1.388047 1.423134 1.456559 1.701624 1.722291 1.731607 1.776844 1.802456 1.813434 22.384099 22.435960 22.482875 22.496986 22.502176 22.515746 22.602237 22.608101 22.616940 22.624201 22.635831 22.660727 22.698103 22.707667 41.510155 41.525275 41.542244 41.569319 41.579077 41.584165 29.115425 29.115347 29.115592 29.116452 29.116375 29.116933 15.955969 15.955906 15.956516 15.959578 15.959586 15.956560 15.959637 15.956747 15.956478 15.956792 15.955934 15.956553 15.956763 15.956932 2.453480 2.513370 2.483394 2.813377 2.815507 2.812490 1.467128 1.469314 1.541003 1.531879 1.508715 1.393200 1.559731 1.617659 1.577422 1.524148 1.448627 1.615905 1.669171 1.613752 1.457040 1.218902 1.273709 1.717463 1.658313 1.506944 1.443170 1.470533 1.757956 1.474497 1.518883 1.609498 1.568978 1.228003 1.324171 1.323556 1.247655 1.287566 1.240826 1.256758 1.277547 1.384123 1.473760 1.381345 1.352850 1.394519 1.402974 1.581644 1.773950 1.749401 1.516489 2.006286 2.316133 2.358837 2.350597 2.402738 2.415260 2.391161 2.328419 2.324024 2.310315 2.107052 2.183323 1.848524 1.542860 1.159476 1.223276 1.215628 1.138071 1.141881 1.321824 1.117433 1.172008 1.307758 1.208109 1.286448 1.697981 1.419855 1.050692 1.253276 1.153453 1.210892 1.242032 1.205768 1.224326 1.215053 1.174374 1.261999 1.201782 1.326001 1.450793 1.455660 1.513507 1.376354 1.567716 1.550199 1.417220 1.616014 1.504605 1.753715 1.720431 1.443445 1.676101 1.700764 1.400657 1.405156 1.462941 1.424372 1.469829 1.659822 1.680024 1.571074 1.726319 1.789116 1.399719 1.892952 1.643891 1.817196 1.896100 2.102827 2.050198 1.952701 1.802830 2.097817 2.291121 2.429103 2.103228 2.047798 2.358045 2.332879 2.160634 2.533937 2.072526 1.928212 2.302376 2.970937 2.020815 2.894600 2.018989 2.323320 2.088837 2.076055 1.938570 1.999929 2.316546 2.466861 2.143120 2.503756 2.422370 2.662002 2.626571 2.717795 2.646846 2.677405 2.689729 2.600840 2.695174 2.704409 2.845703 2.775266 2.748349 2.860950 2.919873 2.848611 2.805619 2.859222 2.876530 2.927207 2.873013 2.770376 3.015075 2.814392 2.788766 2.809887 2.760205 2.684605 2.672058 2.702547 2.665931 2.606613 2.643564 2.718213 2.648284 2.567198 2.684182 2.769584 2.755963 2.800661 2.699066 2.776503 2.847433 2.869640 2.891901 2.978243 2.838432 2.802680 2.818154 2.983140 2.997730 3.238939 3.203681 3.120037 5.091241 5.090326 5.163330 5.296199 5.410956 5.394865 57.401903 57.403162 57.406368 57.405836 57.405072 57.401715 57.404870 57.380715 57.380877 57.380392 57.399445 57.402290 57.380230 57.395118 105.849154 105.847162 105.847007 105.841262 105.839286 105.837423 9.932787621916D+02 PT11069.800S 2018-04-18T10:16:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O O O 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 H H H H H H H H -0.255646 -0.267233 -0.254633 -0.207470 -0.186586 -0.211711 0.104390 -0.491843 -0.162358 -0.754064 0.209708 0.200297 -0.743061 0.217094 -0.267712 -0.265455 -0.259476 -0.659994 -0.682807 -0.688952 0.257235 0.221804 0.287218 0.219297 0.251084 0.247233 0.244332 0.216163 0.229352 0.232038 0.224072 0.228446 0.217658 0.218666 0.225947 0.220773 0.238321 0.227886 0.219459 0.256359 0.240099 0.225774 0.257705 0.220590 0.00000 -18.74163 -10.03311 -10.02937 -10.00952 -9.96184 -9.95523 -9.94756 -9.94249 -9.90990 -9.90315 -9.90001 -9.89369 -9.88874 -9.88871 -9.88450 -1.01406 -1.00651 -0.98841 -0.93426 -0.93129 -0.91130 -0.76502 -0.72094 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81062 -18.80436 -18.78746 -18.76435 -18.76208 -18.74163 -10.03311 -10.02937 -10.00952 -9.96184 -9.95523 -9.94756 -9.94249 -9.90990 -9.90315 -9.90001 -9.89369 -9.88874 -9.88871 -9.88450 -1.01406 -1.00651 -0.98841 -0.93426 -0.93129 -0.91130 -0.76502 -0.72094 -0.70418 -0.69246 -0.68146 -0.61997 -0.60841 -0.60314 -0.59275 -0.56495 -0.54142 -0.51811 -0.48848 -0.47746 -0.47036 -0.44574 -0.43262 -0.42276 -0.41897 -0.41131 -0.41000 -0.40645 -0.39722 -0.39057 -0.38468 -0.38044 -0.37617 -0.36464 -0.35742 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6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13241 0.85926 0.95010 0.90617 1.04191 1.17918 1.19283 0.23555 0.37736 0.39234 1.13240 0.85926 0.94933 0.90597 1.11953 1.14499 1.15145 0.32225 0.32667 0.35922 1.13242 0.85925 0.95203 0.89999 1.15996 1.11134 1.14113 0.37108 0.31974 0.32042 1.13252 0.85913 0.97371 0.86576 1.23864 1.08768 1.05203 0.42476 0.39021 0.21905 1.13252 0.85914 0.97471 0.86434 1.16860 1.10039 1.11126 0.34889 0.26398 0.39283 1.13252 0.85917 0.97413 0.85373 1.10446 1.17565 1.10184 0.36223 0.40646 0.28598 1.17434 0.81378 0.72367 0.58868 0.83292 0.89385 0.86729 0.03725 0.00419 -0.00544 1.17430 0.81408 0.71938 0.70008 0.94074 0.83319 0.88194 0.21412 0.05252 0.15783 1.17427 0.81402 0.72208 0.62387 0.84907 0.85482 0.93511 0.02249 0.04174 0.13425 1.17423 0.81425 0.72423 0.72420 0.93871 0.89420 0.87723 0.21625 0.18125 0.17707 1.17466 0.81379 0.80405 0.27373 0.81904 0.74290 0.86411 0.07778 0.13493 0.05769 1.17464 0.81381 0.80216 0.27035 0.86480 0.80141 0.76312 0.10033 0.05175 0.12235 1.17426 0.81425 0.72444 0.71993 0.85548 0.91602 0.92837 0.15288 0.22426 0.24159 1.17469 0.81380 0.80909 0.24648 0.80755 0.81227 0.79616 0.11592 0.08607 0.06206 1.17445 0.81419 0.75114 0.60806 0.76171 0.91412 0.89658 0.05516 0.13528 0.15162 1.17445 0.81417 0.75138 0.60963 0.75719 0.97824 0.83586 0.10561 0.17844 0.06120 1.17444 0.81420 0.75055 0.60307 0.81958 0.77627 0.97873 0.11659 0.04331 0.18295 1.17423 0.81440 0.72754 0.67697 0.89000 0.89636 0.93264 0.16075 0.17262 0.22146 1.17422 0.81440 0.72795 0.67576 0.92512 0.93544 0.85919 0.19832 0.23127 0.11624 1.17423 0.81440 0.72798 0.67350 0.91293 0.87038 0.93335 0.20029 0.13149 0.23179 0.50626 0.22435 0.51299 0.26626 0.50997 0.21011 0.50944 0.27024 0.50878 0.24618 0.50836 0.25187 0.51023 0.25460 0.50978 0.25906 0.51164 0.26492 0.50996 0.25247 0.51592 0.25963 0.51054 0.25538 0.51618 0.26257 0.51652 0.26378 0.51007 0.25401 0.50677 0.27226 0.50840 0.24300 0.50845 0.26584 0.50716 0.28187 0.50798 0.23729 0.50794 0.25785 0.50903 0.26838 0.50849 0.24094 0.50748 0.27853 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 43 44 O O O O O O 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 H H H H H H H H -0.267101 -0.271066 -0.267367 -0.243490 -0.216662 -0.256165 0.069475 -0.488175 -0.171711 -0.721631 0.237333 0.235264 -0.751472 0.275903 -0.262309 -0.266179 -0.259694 -0.666964 -0.657920 -0.670350 0.269390 0.220748 0.279915 0.220325 0.245041 0.239770 0.235177 0.231161 0.223436 0.237572 0.224447 0.234075 0.221249 0.219702 0.235923 0.220974 0.248602 0.225715 0.210974 0.254730 0.234204 0.222589 0.250576 0.213983 0.00000 5.92199186e-01 -8.27595217e-01 4.61021235e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5052 -2.1035 1.1718 2.8397 -104.3061 -108.3257 -124.4607 -1.8048 -7.7442 4.3525 8.0581 4.0384 -12.0966 -1.8048 -7.7442 4.3525 33.2508 54.7374 91.5723 -0.7625 -30.4190 49.7722 1.0327 -11.2807 53.4087 -7.6399 -2666.6919 -4306.1694 -1220.0243 312.9699 175.8759 231.6557 202.4820 172.2304 217.8295 -1069.7282 -662.6008 -1006.1175 28.5381 35.7119 173.0256 0 -998.0115503 6.077E-9 8.312E-6 5.9910022,3.0024871,-8.9934893,-1.3418515,-5.7576085,3.2359572 C01 [X(C14H24O6)] 0.5921992 -0.8275952 0.4610212 @ 0.000000364 -0.000011092 0.000008933 0.000004849 0.000010206 0.000005425 -0.000000399 0.000012053 0.000007602 -0.000004142 -0.000000050 -0.000001771 -0.000006245 -0.000005976 0.000001630 -0.000000491 0.000006275 -0.000004682 0.000041682 -0.000005841 0.000031211 -0.000021749 0.000008790 0.000018210 0.000016755 -0.000012850 -0.000006119 -0.000018626 0.000007554 -0.000020855 -0.000012012 0.000003297 -0.000022928 -0.000006777 -0.000005411 -0.000006246 0.000026542 -0.000003861 0.000007103 -0.000010625 -0.000002541 -0.000001212 0.000000144 -0.000004714 0.000005286 0.000002498 -0.000008553 -0.000008059 -0.000000698 -0.000006608 0.000003356 0.000007709 0.000000227 -0.000014463 -0.000005095 -0.000001563 -0.000001650 -0.000004699 -0.000002366 -0.000002169 -0.000002452 -0.000002210 0.000004609 0.000009044 0.000001370 -0.000000821 -0.000007028 -0.000003107 -0.000007561 -0.000000040 0.000003452 -0.000002076 0.000007074 0.000000200 -0.000000059 -0.000001106 -0.000004460 -0.000003276 -0.000008908 -0.000002707 0.000000220 -0.000009555 0.000004186 -0.000004236 -0.000008909 0.000010355 -0.000002945 0.000002288 0.000000961 -0.000000678 -0.000000927 0.000008260 -0.000007216 0.000003823 0.000002660 0.000002035 0.000004482 -0.000001241 0.000000878 0.000001792 0.000002126 0.000003005 0.000001946 -0.000001967 -0.000001760 -0.000002719 0.000003400 0.000004985 0.000005469 0.000003310 0.000003128 -0.000001561 0.000002694 0.000000615 0.000003824 -0.000001645 0.000003199 -0.000000262 0.000002057 -0.000000034 0.000001982 -0.000005761 0.000000563 -0.000000674 -0.000001062 0.000002256 -0.000001379 0.000000632 0.000001945 -0.000005192 0.000001522 0.000004621 264.14619999999985 AuxInfo=1/0/N:20,18,19,13,10,17,15,16,8,9,14,11,12,7,6,4,5,3,1,2/E:(2,3)(7,8)(12,13)(16,17)(19,20)/CRV:11.3,12.3,13.3,15.1,16.1,17.1/rA:44OOOO1O1O1CCCCC3C3CC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s1s4s7;s2s5s7;s9;s3s6s9;s1;s2;s3;s15;s16;s17;s8;s8;s9;s10;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000295548 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C14H24O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.14619999999985 0 1 AuxInfo=1/0/N:20,18,19,13,10,17,15,16,8,9,14,11,12,7,6,4,5,3,1,2/E:(2,3)(7,8)(12,13)(16,17)(19,20)/CRV:11.3,12.3,13.3,15.1,16.1,17.1/rA:44OOOO1O1O1CCCCC3C3CC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s1s4s7;s2s5s7;s9;s3s6s9;s1;s2;s3;s15;s16;s17;s8;s8;s9;s10;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8691.inp" -scrdir="/scratch/" chk=000295548-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 000295548 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 16 16 16 16 16 16 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000225 0.000050 0.124229 0.026128 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.180943e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1735.2799442720 248 576 248 78 78 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 44 44 44 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 0 0 264.14619999999985 AuxInfo=1/0/N:20,18,19,13,10,17,15,16,8,9,14,11,12,7,6,4,5,3,1,2/E:(2,3)(7,8)(12,13)(16,17)(19,20)/CRV:11.3,12.3,13.3,15.1,16.1,17.1/rA:44OOOO1O1O1CCCCC3C3CC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s1s4s7;s2s5s7;s9;s3s6s9;s1;s2;s3;s15;s16;s17;s8;s8;s9;s10;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.900995 0.000000 6.173522 5.326795 0.000000 2.328179 3.073779 4.767575 0.000000 4.767864 2.328664 3.315144 3.673874 0.000000 6.092389 5.462238 2.331841 5.497664 3.338388 0.000000 2.427629 2.409218 4.500210 2.482275 2.492325 4.125952 0.000000 3.195226 3.782813 3.695387 3.269190 2.866081 2.941481 1.566758 0.000000 4.001543 4.393512 2.403641 3.272677 3.019198 2.481781 2.654108 1.555850 0.000000 2.757930 2.910357 5.858644 3.721979 3.487003 5.012122 1.554807 2.545306 3.982986 0.000000 1.392218 2.858934 5.007544 1.253973 3.514628 5.176659 1.539926 2.512413 3.085874 2.572056 0.000000 3.686835 1.389794 4.133770 2.851039 1.250580 4.092467 1.543333 2.556520 3.119311 2.517364 2.493884 0.000000 4.456733 5.803402 3.178428 4.062819 4.575551 3.259916 3.833511 2.571203 1.556480 5.004642 3.914046 4.595761 0.000000 5.411290 4.919023 1.394853 4.496072 2.908465 1.253316 3.619263 2.536950 1.528171 4.819146 4.384699 3.570562 2.496627 0.000000 1.498518 4.970593 7.023222 2.759433 5.970058 7.258804 3.818033 4.468536 4.951501 4.234918 2.457100 4.917204 5.111890 6.439146 0.000000 5.330707 1.497518 5.714980 4.136150 2.774865 6.112668 3.808455 5.012498 5.372325 4.317218 4.222593 2.458670 6.852650 5.591704 6.270757 0.000000 7.597501 6.311250 1.494122 6.173217 4.116578 2.762540 5.741259 4.934815 3.794998 6.983186 6.405273 5.168244 4.475971 2.455373 8.498892 6.445953 0.000000 2.492614 6.007971 6.852253 3.321898 6.535683 7.194745 4.497623 4.654587 4.803235 5.142433 3.218201 5.670621 4.501717 6.325255 1.530863 7.290803 8.344031 0.000000 5.717034 2.485592 5.541039 3.979840 3.348344 6.509284 4.487382 5.557240 5.525943 5.351149 4.507530 3.201339 6.903653 5.758635 6.383338 1.530873 6.271219 7.257464 0.000000 8.487874 7.687595 2.492824 7.218722 5.489961 3.319345 6.805520 5.743510 4.512628 8.019175 7.417843 6.467469 4.714345 3.227897 9.318216 7.932343 1.531770 8.941188 7.749458 0.000000 4.112710 4.088970 3.808886 4.250165 2.828377 2.407369 2.177728 1.105548 2.178344 2.709307 3.464372 2.809077 3.197209 2.495918 5.472674 5.192550 4.792999 5.710591 5.922765 5.581702 0.000000 2.907738 4.560533 4.522058 3.627273 3.950417 3.656156 2.160828 1.105994 2.192829 2.729597 2.721334 3.486511 2.540101 3.338361 4.097844 5.905080 5.788488 4.124167 6.457898 6.410920 1.778111 0.000000 3.826168 3.972253 2.425967 2.494103 2.878332 3.291767 2.684014 2.206979 1.103776 4.202482 2.707716 2.884483 2.168786 2.137224 4.598350 4.847088 3.905263 4.524175 4.751703 4.796069 2.989559 2.882663 0.000000 3.829604 3.273574 5.873915 4.592739 3.403154 4.685315 2.189143 2.787818 4.241822 1.104844 3.519693 2.742072 5.342669 4.756848 5.319013 4.479288 6.819007 6.142461 5.672726 7.845514 2.490379 3.106987 4.626916 0.000000 2.930504 2.606435 6.590962 3.859855 3.891013 5.946025 2.204527 3.517035 4.835110 1.101506 2.826467 2.777737 5.910252 5.680965 4.257391 3.949432 7.707454 5.422676 5.058661 8.846722 3.740789 3.733955 4.859239 1.793654 0.000000 2.508854 3.917029 6.380032 4.086974 4.419478 5.412504 2.190784 2.760548 4.250078 1.101654 2.837407 3.481089 4.960596 5.247542 3.919040 5.365875 7.570145 4.716236 6.316876 8.460663 3.012529 2.482673 4.587263 1.793279 1.790198 0.000000 5.315713 6.435402 2.938660 4.558893 5.070513 3.597839 4.706201 3.535845 2.208562 5.991466 4.673852 5.249592 1.104356 2.728805 5.804017 7.333707 4.129294 5.059377 7.183950 4.162966 4.105986 3.631673 2.511256 6.320673 6.852045 6.018789 0.000000 4.999246 6.423932 3.695693 4.973456 5.073142 3.115780 4.291457 2.816633 2.206012 5.218833 4.615069 5.148093 1.105376 2.775562 5.758573 7.515277 4.783135 5.134664 7.725290 4.811741 3.141430 2.581218 3.095911 5.401913 6.225663 5.054790 1.793423 0.000000 3.815062 5.875738 4.099330 3.704230 5.068685 4.257616 3.828928 2.825137 2.194466 4.925751 3.539758 4.823576 1.105430 3.463935 4.249003 7.041795 5.476865 3.471321 7.067046 5.764041 3.675611 2.481911 2.508868 5.459853 5.752316 4.723299 1.789958 1.791908 0.000000 2.122871 4.715227 7.067171 2.443270 5.923038 7.588974 4.077735 4.925742 5.245549 4.651331 2.580316 4.873969 5.564013 6.667480 1.103906 5.848782 8.521820 2.190154 5.767744 9.439012 5.945200 4.774917 4.673427 5.738377 4.507624 4.568708 6.132168 6.349463 4.777949 0.000000 2.055214 5.553244 8.018334 3.751656 6.750418 8.067319 4.465972 5.182678 5.862849 4.524100 3.278545 5.623768 6.000174 7.341540 1.101530 6.875775 9.483038 2.198164 7.120207 10.302107 6.100889 4.697865 5.603929 5.605025 4.415313 4.049115 6.758597 6.531374 5.113999 1.810617 0.000000 5.967286 2.123616 5.441175 4.818400 2.458068 5.662686 4.080477 5.056735 5.387790 4.551543 4.810739 2.593357 6.930042 5.315829 7.042506 1.104314 5.959667 7.973062 2.192790 7.461985 5.016656 6.038442 5.008538 4.453336 4.349286 5.644361 7.390096 7.494008 7.279076 6.723366 7.670739 0.000000 5.709738 2.055452 6.802834 4.788985 3.761602 7.078270 4.446191 5.791576 6.317730 4.642995 4.787617 3.283136 7.773147 6.613552 6.595830 1.101631 7.530467 7.771538 2.199524 9.017599 5.955680 6.595648 5.814808 4.812647 4.034060 5.664113 8.314180 8.412466 7.881705 6.137013 7.057175 1.810297 0.000000 8.002990 6.417334 2.054000 6.317930 4.376754 3.757973 6.201246 5.610818 4.432007 7.512418 6.730544 5.438414 5.178898 3.277110 8.815095 6.338413 1.101867 8.708248 5.942688 2.197791 5.573580 6.518726 4.279742 7.412077 8.124660 8.179357 4.743803 5.643839 6.090238 8.701748 9.834235 5.877708 7.422375 0.000000 7.729619 6.112856 2.119297 6.468375 3.812870 2.450830 5.644032 4.887714 4.045815 6.714722 6.541512 4.969580 4.925287 2.573576 8.779987 6.193967 1.104001 8.766496 6.243117 2.189946 4.519309 5.800860 4.294852 6.387829 7.434141 7.362628 4.793011 5.096922 5.944966 8.841792 9.703601 5.554058 7.234980 1.809183 0.000000 3.445849 6.891362 7.754402 4.134881 7.537555 8.234665 5.553203 5.752852 5.816782 6.164724 4.197133 6.661827 5.416511 7.323900 2.168526 8.111607 9.241600 1.105791 7.965630 9.797148 6.813740 5.218509 5.465583 7.190971 6.352403 5.719784 5.851097 6.060168 4.356249 2.555605 2.536647 8.861815 8.540755 9.547965 9.728243 0.000000 2.804773 5.781341 5.971231 2.852682 6.027651 6.565769 4.297742 4.297527 4.113519 5.246081 3.040072 5.314575 3.766151 5.592750 2.181743 6.970256 7.456172 1.102971 6.788127 8.024459 5.389486 3.933963 3.723176 6.182465 5.620163 4.986851 4.171497 4.550932 2.782215 2.511309 3.110837 7.597447 7.578461 7.774461 7.964647 1.787770 0.000000 2.724767 6.452178 7.005915 3.998964 6.790539 7.040188 4.617302 4.521175 4.805022 5.091721 3.612370 5.964451 4.306210 6.310608 2.184342 7.823636 8.472347 1.103869 7.944405 8.954314 5.492460 3.765939 4.778162 6.012185 5.517925 4.473433 4.974301 4.719597 3.245178 3.107574 2.553441 8.411854 8.320131 8.963358 8.845050 1.789081 1.798494 0.000000 6.807606 3.441004 6.226887 5.056767 4.161475 7.269998 5.544887 6.580369 6.496360 6.338901 5.612581 4.184713 7.884969 6.573121 7.438521 2.168943 6.761535 8.320569 1.106031 8.260279 6.867753 7.515606 5.726578 6.574278 5.996037 7.337934 8.097916 8.701388 8.100711 6.770595 8.152982 2.557741 2.540599 6.298780 6.694868 8.990887 7.835203 9.033474 0.000000 5.665036 2.791813 4.546326 3.699750 2.883234 5.752226 4.290740 5.095801 4.799632 5.403154 4.340145 3.012926 6.144109 4.920674 6.342065 2.181753 5.266263 7.006856 1.102495 6.723153 5.479056 6.046182 3.984071 5.701832 5.330795 6.330244 6.313070 6.991707 6.401968 5.789834 7.197937 2.518082 3.111696 4.900452 5.339675 7.746964 6.396420 7.662276 1.790988 0.000000 5.336474 2.711598 6.060761 3.589817 4.017563 7.106926 4.590600 5.772898 5.764964 5.444495 4.253245 3.583057 7.017780 6.250036 5.782347 2.181808 6.954497 6.710910 1.103034 8.373106 6.305455 6.547771 4.895486 5.958152 5.048791 6.307793 7.308734 7.907964 7.012815 5.037083 6.487034 3.107358 2.553223 6.638663 7.038690 7.312676 6.304032 7.497160 1.793527 1.790539 0.000000 8.536132 8.048056 2.729515 7.175327 5.991645 3.999697 7.105324 6.044371 4.648411 8.421596 7.501527 6.860504 4.597945 3.630601 9.206281 8.334440 2.185036 8.689014 7.990960 1.104080 6.067890 6.627298 4.802160 8.380262 9.236978 8.803706 3.826171 4.811390 5.560192 9.295026 10.225614 7.986196 9.433422 2.551819 3.107756 9.459297 7.710827 8.742980 8.525404 6.922225 8.503184 0.000000 8.314491 7.814438 2.798024 7.332201 5.598061 2.841685 6.650029 5.415924 4.321205 7.743708 7.360560 6.506995 4.365970 3.045058 9.208442 8.221180 2.180156 8.789890 8.210370 1.102880 5.149551 5.966441 4.845876 7.511656 8.656641 8.082873 3.944007 4.220062 5.453960 9.456588 10.136648 7.742378 9.282391 3.109120 2.512816 9.683700 7.944162 8.669295 8.808895 7.233560 8.817380 1.796997 0.000000 9.525580 8.462292 3.446998 8.207529 6.218769 4.129359 7.744571 6.727895 5.561984 8.913352 8.420784 7.285701 5.813484 4.202850 10.383080 8.566974 2.172179 10.036775 8.371742 1.106161 6.474074 7.430480 5.826155 8.660433 9.719270 9.403048 5.259205 5.862951 6.868453 10.475388 11.367240 8.002151 9.640124 2.540972 2.554157 10.890598 9.114713 10.058100 8.770091 7.353800 9.071210 1.790028 1.789255 0.000000 C14H24O6 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 0 0 264.14619999999985 AuxInfo=1/0/N:20,18,19,13,10,17,15,16,8,9,14,11,12,7,6,4,5,3,1,2/E:(2,3)(7,8)(12,13)(16,17)(19,20)/CRV:11.3,12.3,13.3,15.1,16.1,17.1/rA:44OOOO1O1O1CCCCC3C3CC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s1s4s7;s2s5s7;s9;s3s6s9;s1;s2;s3;s15;s16;s17;s8;s8;s9;s10;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3868117 0.2318495 0.1774290 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= 14196 NPrTT= 71368 LenC2= 12592 LenP2D= 39250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.29D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 240 240 240 241 241 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -997.471487634526 -997.629562967815 -0.158075333288 -997.709937278526 -0.080374310711 -997.018957901642 0.690979376884 -997.966092843470 -0.947134941828 -998.006134919895 -0.040042076425 -998.011026610511 -0.004891690616 -998.011527317161 -0.000500706649 -998.011550218337 -0.000022901177 -998.011555093173 -0.000004874835 -998.011550661630 0.000004431543 -998.011551049696 -0.000000388066 -998.011549932759 0.000001116937 -998.011552217436 -0.000002284677 -998.011552254169 -0.000000036733 -998.011552254473 -0.000000000304 -998.011552254591 -0.000000000119 -998.011552254661 -0.000000000070 -998.011552255 18 9.932786243878e+02 -5.805196515355e+03 2.078626394441e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206542 IEndB= 206542 NGot= 402653184 MDV= 402525035 LenX= 402525035 LenY= 402463090 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652492 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= 790000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 1.93D+02 5.21D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 1.46D+02 3.16D+00. 132 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 1.51D-01 2.96D-02. 132 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 6.61D-05 4.92D-04. 67 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 4.90D-09 5.97D-06. 3 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 4.43D-13 5.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 598 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.866 -9.180 170.639 3.527 -4.011 150.001 296.543 -18.769 246.758 3.145 -18.157 284.730 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5630.400S 2018-04-18T10:40:12.000+02:00 -18.81062 -18.80438 -18.78746 -18.76436 -18.76210 -18.74161 -10.03312 -10.02939 -10.00951 -9.96184 -9.95523 -9.94756 -9.94249 -9.90990 -9.90315 -9.90001 -9.89370 -9.88875 -9.88870 -9.88450 -1.01407 -1.00652 -0.98840 -0.93426 -0.93130 -0.91129 -0.76502 -0.72094 -0.70418 -0.69246 -0.68146 -0.61997 -0.60841 -0.60314 -0.59275 -0.56495 -0.54141 -0.51811 -0.48848 -0.47746 -0.47036 -0.44574 -0.43263 -0.42276 -0.41898 -0.41131 -0.41000 -0.40645 -0.39722 -0.39058 -0.38468 -0.38044 -0.37617 -0.36464 -0.35742 -0.35383 -0.34825 -0.34460 -0.34296 -0.34031 -0.33871 -0.33550 -0.32649 -0.32184 -0.32050 -0.31520 -0.30355 -0.29805 -0.29315 -0.28838 -0.28669 -0.27673 -0.26149 -0.25420 -0.23873 -0.23086 -0.22708 -0.21070 -0.05358 -0.04793 -0.02565 0.04294 0.05308 0.06529 0.07455 0.08754 0.09302 0.10124 0.10412 0.10825 0.11285 0.11443 0.11896 0.12767 0.13130 0.13270 0.13922 0.14656 0.15087 0.15816 0.16058 0.16174 0.16656 0.17044 0.17364 0.17525 0.18020 0.18483 0.18768 0.19023 0.19397 0.19500 0.20041 0.20474 0.20793 0.21154 0.21999 0.22306 0.23244 0.23985 0.24610 0.25203 0.25340 0.25839 0.26775 0.26916 0.27349 0.27854 0.28124 0.28542 0.29257 0.29739 0.30207 0.30668 0.31838 0.31978 0.32336 0.32885 0.33552 0.34665 0.36539 0.36736 0.37643 0.38025 0.38753 0.40197 0.40616 0.41725 0.43377 0.43884 0.44077 0.45785 0.46371 0.47420 0.48232 0.50151 0.50995 0.51218 0.51633 0.52254 0.54979 0.56894 0.57177 0.58586 0.59988 0.61545 0.63441 0.70350 0.71092 0.74879 0.76649 0.77778 0.79327 0.80131 0.80944 0.81599 0.82421 0.83768 0.85223 0.86029 0.86699 0.87996 0.88755 0.88930 0.91056 0.91966 0.93385 0.94242 0.94802 0.97449 0.98810 1.00211 1.01487 1.01901 1.03718 1.04586 1.06992 1.07280 1.08188 1.08486 1.08955 1.09249 1.09643 1.09937 1.11216 1.11831 1.13353 1.13978 1.14837 1.15397 1.18256 1.19630 1.20506 1.24413 1.25758 1.27923 1.29087 1.30411 1.34572 1.38807 1.42313 1.45654 1.70162 1.72229 1.73161 1.77683 1.80245 1.81343 22.38409 22.43596 22.48287 22.49699 22.50218 22.51574 22.60223 22.60810 22.61694 22.62421 22.63583 22.66072 22.69810 22.70766 41.51015 41.52526 41.54225 41.56932 41.57908 41.58416 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 43 44 O O O O O O 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 H H H H H H H H -0.267144 -0.271027 -0.267386 -0.243462 -0.216606 -0.256241 0.069305 -0.487664 -0.172255 -0.721631 0.237390 0.234992 -0.751444 0.276181 -0.262213 -0.266148 -0.259673 -0.666834 -0.657888 -0.670293 0.269356 0.220631 0.280034 0.220342 0.245054 0.239796 0.235195 0.231175 0.223435 0.237542 0.224423 0.234085 0.221227 0.219692 0.235888 0.220937 0.248578 0.225673 0.210962 0.254732 0.234195 0.222582 0.250529 0.213976 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 O O O O O O C C C C C C C C C C C C C C -0.267144 -0.271027 -0.267386 -0.243462 -0.216606 -0.256241 0.069305 0.002322 0.107779 -0.016440 0.237390 0.234992 -0.061639 0.276181 0.199752 0.189165 0.195908 0.028354 0.042002 0.016794 0.00000 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