Gaussian 09 GINC-KIMIK2029 CBGUSER 000145949 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 270.17549999999983 0 1 AuxInfo=1/0/N:19,20,10,17,18,14,15,16,7,13,8,9,21,6,11,12,5,3,4,1,2/E:(1,2)(4,5)(6,7)(11,12)(15,16)(20,21)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:34O1O1OO1NC3CC3C3CC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s6;s6;s7;s1s5s8;s2s5s9;s6;s8;s9;s10;s13;s13;s14s17;s15s18;s3s4s16;s7;s7;s10;s10;s14;s15;s16;s16;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23057.inp" -scrdir="/scratch/" chk=000145949.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000145949 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 16 14 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 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 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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 11 12 21 34 21 7 11 12 8 9 13 10 22 23 11 14 12 15 16 24 25 17 18 19 26 20 27 21 28 29 19 30 20 31 32 33 1.2291 1.2292 1.3591 0.981 1.223 1.4591 1.4065 1.4072 1.4019 1.4018 1.4176 1.528 1.0962 1.0969 1.48 1.4007 1.4794 1.4005 1.5308 1.0978 1.0977 1.4031 1.403 1.3918 1.0866 1.3918 1.0867 1.513 1.0957 1.0957 1.393 1.088 1.393 1.0881 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 7 7 11 8 8 9 5 5 5 10 10 22 6 6 11 6 6 12 7 7 7 16 16 24 1 1 5 2 2 5 6 6 17 8 8 19 9 9 20 10 10 10 21 21 28 13 13 19 13 13 20 14 14 17 15 15 18 3 3 4 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 34 11 12 12 9 13 13 10 22 23 22 23 23 11 14 14 12 15 15 16 24 25 24 25 25 5 8 8 5 9 9 17 18 18 19 26 26 20 27 27 21 28 29 28 29 29 19 30 30 20 31 31 17 32 32 18 33 33 4 16 16 111.8513 117.2422 117.2472 125.5106 122.012 119.0038 118.9841 112.8388 109.6402 108.6889 109.4778 109.2605 106.7469 119.9662 120.7179 119.3159 119.9291 120.7448 119.326 114.0907 109.3093 109.3412 109.1931 109.0044 105.5525 124.7282 119.0405 116.2304 124.4301 119.2855 116.2839 119.588 119.5906 120.8214 120.0052 121.4189 118.5759 119.9961 121.4055 118.5984 113.2634 109.5519 109.211 107.7916 108.0951 108.8301 120.6202 120.6198 118.7599 120.6283 120.62 118.7517 120.0649 119.988 119.947 120.0561 119.9937 119.9502 123.0062 111.4326 125.5513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 11 11 11 12 12 12 7 7 12 12 7 7 11 11 9 9 13 13 8 8 13 13 8 8 9 9 5 5 5 22 22 22 23 23 23 6 6 14 14 6 6 11 11 6 6 15 15 6 6 12 12 7 7 7 24 24 24 25 25 25 6 6 18 18 6 6 17 17 8 8 26 26 9 9 27 27 10 10 28 28 29 29 13 13 30 30 13 13 31 31 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 7 7 7 7 7 7 11 11 11 11 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 19 19 19 19 20 20 20 20 4 16 10 22 23 10 22 23 1 8 1 8 2 9 2 9 11 14 11 14 12 15 12 15 17 18 17 18 16 24 25 16 24 25 16 24 25 1 5 1 5 19 26 19 26 2 5 2 5 20 27 20 27 21 28 29 21 28 29 21 28 29 19 30 19 30 20 31 20 31 17 32 17 32 18 33 18 33 3 4 3 4 3 4 14 32 14 32 15 33 15 33 -0.4125 -179.3229 85.8229 -151.8699 -35.5302 -94.1707 28.1364 144.4761 -3.4232 176.9228 176.5699 -3.0841 3.3116 -176.9526 -176.6815 3.0543 0.1339 -179.8716 179.9956 -0.01 -0.1669 179.862 179.9715 0.0003 0.0529 -179.9114 179.9188 -0.0455 -178.2527 59.1829 -55.9095 59.3491 -63.2153 -178.3077 -57.2241 -179.7885 65.119 -178.3109 1.3639 1.6946 -178.6307 -0.0279 -179.9709 179.9666 0.0236 178.4504 -1.2997 -1.578 178.6718 0.0446 179.9655 -179.9267 -0.0059 178.2009 57.828 -61.2803 -59.1712 -179.5441 61.3476 55.6734 -64.6995 176.1923 -0.0591 179.9845 179.9048 -0.0516 0.0469 -179.9853 -179.9171 0.0508 0.0224 -179.9743 179.967 -0.0296 -0.0438 179.9642 -179.9668 0.0411 175.5287 -3.3483 -63.1033 118.0198 54.3787 -124.4982 0.0213 -179.982 179.9785 -0.0248 -0.002 179.99 -179.9704 0.0216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 60511 LenC2= 9912 LenP2D= 32230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.88D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00196 0.00375 0.00486 0.01244 0.01351 0.01528 0.01754 0.01773 0.01886 0.02005 0.02031 0.02059 0.02112 0.02112 0.02136 0.02137 0.02156 0.02160 0.02189 0.02190 0.02212 0.03593 0.03765 0.04231 0.04303 0.04406 0.04538 0.04749 0.05147 0.05299 0.07981 0.09435 0.09517 0.11893 0.12665 0.13189 0.14948 0.15952 0.16000 0.16000 0.16000 0.16014 0.16050 0.21598 0.21705 0.22062 0.22104 0.22234 0.23274 0.23351 0.24411 0.24522 0.24887 0.24936 0.24999 0.25004 0.25174 0.25804 0.29322 0.29503 0.29594 0.30547 0.33315 0.33626 0.33907 0.33987 0.34067 0.34093 0.34228 0.34518 0.35032 0.35041 0.35205 0.35246 0.35260 0.35392 0.36207 0.37876 0.39508 0.41590 0.42224 0.43573 0.44159 0.44286 0.45306 0.45333 0.45897 0.46690 0.47115 0.48113 0.51157 0.52852 0.86977 0.91381 0.92069 RFO step: Lambda=-1.59470197D-08. 1 2 0.00078646 0.00000043 0.00000026 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.39519 2.39504 2.65625 1.88180 2.36139 2.81103 2.69058 2.69111 2.70526 2.70518 2.72782 2.91786 2.08389 2.08409 2.81103 2.65210 2.81127 2.65228 2.90844 2.08665 2.08658 2.70833 2.70839 2.69149 2.06898 2.69150 2.06900 2.86489 2.09345 2.09355 2.64580 2.07171 2.64581 2.07177 2.06849 2.06852 1.90360 2.04801 2.05045 2.18432 2.10731 2.08768 2.08820 1.94921 1.86963 1.87013 1.92619 1.92477 1.92244 2.10103 2.09765 2.08450 2.10115 2.09745 2.08458 1.92697 1.91484 1.91426 1.91672 1.91522 1.87512 2.09920 2.14763 2.03635 2.09947 2.14769 2.03603 2.07340 2.07301 2.13677 2.10100 2.06617 2.11602 2.10077 2.06644 2.11598 1.96789 1.94178 1.94238 1.87984 1.87989 1.84639 2.10623 2.07629 2.10067 2.10622 2.07683 2.10013 2.10041 2.08625 2.09652 2.10073 2.08600 2.09645 2.12628 1.93333 2.22358 0.00014 -3.14136 1.54267 -2.62953 -0.56688 -1.56996 0.54103 2.60368 0.01489 -3.12925 3.12506 -0.01908 -0.01289 3.13152 -3.12302 0.02139 -0.00095 -3.13900 3.13952 0.00148 0.00339 3.14095 -3.13709 0.00047 -0.00053 3.14100 3.13996 -0.00169 -3.13225 1.03611 -1.01967 1.07320 -1.04163 -3.09740 -1.05482 3.11353 1.05776 -3.13619 0.00803 0.00188 -3.13709 -0.00157 3.13932 -3.13965 0.00124 3.13173 -0.01276 -0.00586 3.13283 0.00136 -3.13940 3.13896 -0.00180 3.14054 1.02639 -1.02799 -1.02893 3.14010 1.08572 1.02854 -1.08562 -3.13999 -0.00033 -3.14110 3.14132 0.00056 0.00111 -3.14110 -3.14054 0.00042 0.00070 3.14148 -3.14017 0.00062 -0.00196 3.14086 3.13877 -0.00159 -3.13372 0.00797 -0.98467 2.15703 0.99962 -2.14187 0.00026 -3.14052 3.14101 0.00023 0.00070 3.14106 -3.14026 0.00009 0.00000 0.00000 0.00007 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00000 0.00000 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 -0.00001 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 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 0.00020 0.00000 -0.00006 0.00002 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0.00053 0.00044 0.00053 0.00061 0.00052 0.00061 0.00058 0.00049 0.00058 -0.00006 -0.00014 -0.00004 -0.00012 0.00000 0.00001 -0.00002 -0.00001 0.00006 0.00017 0.00004 0.00015 0.00001 -0.00001 0.00002 0.00000 0.00075 0.00071 0.00073 0.00084 0.00079 0.00081 0.00079 0.00075 0.00076 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00003 0.00051 0.00053 0.00048 0.00051 0.00055 0.00057 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00004 0.00000 -0.00002 -0.00001 0.00003 0.00004 -0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00005 0.00002 -0.00002 -0.00005 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00005 0.00003 0.00003 0.00005 -0.00006 -0.00004 -0.00010 -0.00003 -0.00001 -0.00006 -0.00004 0.00001 -0.00008 -0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00011 0.00011 0.00009 0.00009 0.00009 0.00007 0.00013 0.00014 0.00011 0.00007 0.00002 0.00007 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00020 0.00020 0.00013 0.00021 0.00021 0.00014 0.00020 0.00020 0.00013 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00034 0.00037 0.00037 0.00040 0.00037 0.00040 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00024 0.00000 -0.00008 0.00001 -0.00005 -0.00002 0.00002 0.00002 0.00002 -0.00003 0.00000 0.00002 0.00004 -0.00002 0.00005 -0.00001 0.00002 0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00003 0.00000 0.00003 0.00000 0.00001 0.00001 -0.00010 -0.00007 0.00005 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00005 0.00006 0.00004 0.00002 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00005 -0.00004 0.00003 -0.00001 -0.00005 0.00000 -0.00002 0.00001 0.00006 -0.00005 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 -0.00004 0.00000 -0.00001 0.00005 -0.00005 0.00005 -0.00001 0.00003 -0.00002 -0.00001 0.00004 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00015 0.00012 0.00006 0.00011 -0.00087 -0.00087 -0.00092 -0.00115 -0.00115 -0.00120 -0.00014 -0.00001 0.00017 0.00030 0.00008 -0.00002 -0.00023 -0.00032 0.00000 -0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00004 -0.00003 0.00001 0.00001 0.00002 0.00002 0.00064 0.00056 0.00062 0.00070 0.00062 0.00068 0.00071 0.00063 0.00069 0.00001 -0.00012 0.00003 -0.00010 0.00000 0.00001 -0.00002 -0.00001 0.00008 0.00018 0.00006 0.00016 0.00001 -0.00001 0.00003 0.00000 0.00095 0.00091 0.00085 0.00104 0.00100 0.00095 0.00099 0.00095 0.00090 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00003 0.00085 0.00090 0.00086 0.00092 0.00092 0.00097 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 2.39521 2.39504 2.65649 1.88180 2.36131 2.81105 2.69053 2.69108 2.70528 2.70520 2.72784 2.91784 2.08389 2.08412 2.81107 2.65209 2.81132 2.65227 2.90846 2.08668 2.08661 2.70835 2.70840 2.69151 2.06898 2.69152 2.06901 2.86486 2.09343 2.09356 2.64583 2.07171 2.64584 2.07177 2.06850 2.06853 1.90351 2.04795 2.05050 2.18434 2.10730 2.08768 2.08821 1.94919 1.86958 1.87019 1.92623 1.92478 1.92240 2.10102 2.09765 2.08451 2.10116 2.09745 2.08458 1.92699 1.91489 1.91421 1.91675 1.91521 1.87507 2.09920 2.14762 2.03637 2.09953 2.14764 2.03602 2.07340 2.07300 2.13678 2.10100 2.06620 2.11599 2.10077 2.06647 2.11595 1.96785 1.94178 1.94237 1.87989 1.87984 1.84643 2.10622 2.07632 2.10064 2.10621 2.07687 2.10011 2.10042 2.08626 2.09651 2.10074 2.08601 2.09644 2.12630 1.93318 2.22370 0.00019 -3.14125 1.54181 -2.63040 -0.56780 -1.57110 0.53988 2.60248 0.01476 -3.12926 3.12523 -0.01879 -0.01281 3.13150 -3.12324 0.02107 -0.00096 -3.13902 3.13954 0.00147 0.00336 3.14094 -3.13713 0.00045 -0.00052 3.14101 3.13998 -0.00167 -3.13161 1.03667 -1.01905 1.07390 -1.04101 -3.09672 -1.05411 3.11416 1.05845 -3.13618 0.00791 0.00191 -3.13719 -0.00157 3.13933 -3.13967 0.00123 3.13181 -0.01259 -0.00580 3.13299 0.00137 -3.13942 3.13899 -0.00180 3.14149 1.02729 -1.02714 -1.02789 3.14110 1.08667 1.02953 -1.08467 -3.13910 -0.00034 -3.14109 3.14132 0.00057 0.00111 -3.14111 -3.14055 0.00041 0.00070 3.14148 -3.14018 0.00061 -0.00196 3.14087 3.13881 -0.00155 -3.13288 0.00888 -0.98381 2.15794 1.00053 -2.14090 0.00026 -3.14052 3.14100 0.00022 0.00069 3.14104 -3.14026 0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000008 0.004177 0.000786 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.375504e-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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 11 12 21 34 21 7 11 12 8 9 13 10 22 23 11 14 12 15 16 24 25 17 18 19 26 20 27 21 28 29 19 30 20 31 32 33 1.2675 1.2674 1.4056 0.9958 1.2496 1.4875 1.4238 1.4241 1.4316 1.4315 1.4435 1.5441 1.1027 1.1029 1.4875 1.4034 1.4877 1.4035 1.5391 1.1042 1.1042 1.4332 1.4332 1.4243 1.0949 1.4243 1.0949 1.516 1.1078 1.1079 1.4001 1.0963 1.4001 1.0963 1.0946 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 7 7 11 8 8 9 5 5 5 10 10 22 6 6 11 6 6 12 7 7 7 16 16 24 1 1 5 2 2 5 6 6 17 8 8 19 9 9 20 10 10 10 21 21 28 13 13 19 13 13 20 14 14 17 15 15 18 3 3 4 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 34 11 12 12 9 13 13 10 22 23 22 23 23 11 14 14 12 15 15 16 24 25 24 25 25 5 8 8 5 9 9 17 18 18 19 26 26 20 27 27 21 28 29 28 29 29 19 30 30 20 31 31 17 32 32 18 33 33 4 16 16 109.0684 117.3425 117.4819 125.1524 120.74 119.615 119.645 111.6815 107.1221 107.1508 110.3628 110.281 110.1476 120.3801 120.1866 119.433 120.3872 120.1748 119.4376 110.4071 109.7123 109.6788 109.8202 109.734 107.4367 120.2751 123.0502 116.6745 120.2907 123.0533 116.6558 118.7972 118.7746 122.4282 120.3785 118.3826 121.2389 120.3651 118.3983 121.2366 112.7517 111.256 111.2902 107.7066 107.7095 105.7901 120.6779 118.9627 120.3594 120.6775 118.9938 120.3287 120.3448 119.5333 120.1219 120.3629 119.5192 120.1179 121.8269 110.7714 127.4016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 11 11 11 12 12 12 7 7 12 12 7 7 11 11 9 9 13 13 8 8 13 13 8 8 9 9 5 5 5 22 22 22 23 23 23 6 6 14 14 6 6 11 11 6 6 15 15 6 6 12 12 7 7 7 24 24 24 25 25 25 6 6 18 18 6 6 17 17 8 8 26 26 9 9 27 27 10 10 28 28 29 29 13 13 30 30 13 13 31 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 21 21 7 7 7 7 7 7 11 11 11 11 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 19 19 19 19 20 20 20 4 16 10 22 23 10 22 23 1 8 1 8 2 9 2 9 11 14 11 14 12 15 12 15 17 18 17 18 16 24 25 16 24 25 16 24 25 1 5 1 5 19 26 19 26 2 5 2 5 20 27 20 27 21 28 29 21 28 29 21 28 29 19 30 19 30 20 31 20 31 17 32 17 32 18 33 18 33 3 4 3 4 3 4 14 32 14 32 15 33 15 0.0078 -179.9867 88.3886 -150.6608 -32.4798 -89.9519 30.9987 149.1797 0.8534 -179.2927 179.0527 -1.0934 -0.7386 179.4228 -178.9357 1.2258 -0.0546 -179.8513 179.8814 0.0847 0.194 179.9631 -179.7419 0.0271 -0.0302 179.9663 179.9065 -0.097 -179.4644 59.3646 -58.4226 61.49 -59.6809 -177.4681 -60.4369 178.3921 60.6049 -179.6907 0.4598 0.1076 -179.7419 -0.0897 179.8699 -179.8884 0.0712 179.4351 -0.7312 -0.3357 179.498 0.0778 -179.8746 179.8491 -0.1033 179.9398 58.8076 -58.8994 -58.9534 179.9144 62.2074 58.9308 -62.2014 -179.9085 -0.0191 -179.9716 179.9845 0.032 0.0636 -179.9721 -179.94 0.0243 0.0399 179.9937 -179.9186 0.0353 -0.1126 179.9581 179.8385 -0.0908 -179.5491 0.4568 -56.4174 123.5885 57.2738 -122.7204 0.015 -179.9385 179.9668 0.0133 0.0403 179.9692 -179.9235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.17549999999983 AuxInfo=1/0/N:19,20,10,17,18,14,15,16,7,13,8,9,21,6,11,12,5,3,4,1,2/E:(1,2)(4,5)(6,7)(11,12)(15,16)(20,21)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:34O1O1OO1NC3CC3C3CC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s6;s6;s7;s1s5s8;s2s5s9;s6;s8;s9;s10;s13;s13;s14s17;s15s18;s3s4s16;s7;s7;s10;s10;s14;s15;s16;s16;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.666874 0.000000 6.567607 6.724720 0.000000 5.540133 5.886279 2.270154 0.000000 2.336331 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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 0 270.17549999999983 AuxInfo=1/0/N:19,20,10,17,18,14,15,16,7,13,8,9,21,6,11,12,5,3,4,1,2/E:(1,2)(4,5)(6,7)(11,12)(15,16)(20,21)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:34O1O1OO1NC3CC3C3CC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s6;s6;s7;s1s5s8;s2s5s9;s6;s8;s9;s10;s13;s13;s14s17;s15s18;s3s4s16;s7;s7;s10;s10;s14;s15;s16;s16;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.670471 0.000000 6.603190 6.660553 0.000000 5.748494 5.793675 2.321604 0.000000 2.335229 2.335592 6.234804 5.305960 0.000000 3.701898 3.701953 8.877041 7.521889 2.850957 0.000000 2.755434 2.759041 4.937047 4.427986 1.487535 4.338389 0.000000 2.424000 4.183276 8.288300 7.027301 2.478209 1.431564 3.837292 0.000000 4.183164 2.424078 8.314113 7.049386 2.478302 1.431520 3.838633 2.488695 0.000000 3.391723 3.421573 3.779309 2.901809 2.508790 5.102630 1.544066 4.593622 4.606704 0.000000 1.267478 3.662315 6.925126 5.885125 1.423792 2.532993 2.487071 1.487534 2.916051 3.303155 0.000000 3.662321 1.267399 6.955171 5.909776 1.424072 2.533154 2.489147 2.916254 1.487658 3.320215 2.527833 0.000000 4.907006 4.907391 10.258268 8.785814 4.294456 1.443501 5.781884 2.485042 2.485383 6.499198 3.851784 3.852171 0.000000 2.872892 5.586536 9.185011 7.890435 3.762264 2.457523 4.983183 1.403431 3.768492 5.650415 2.496827 4.319645 2.850876 0.000000 5.586538 2.873189 9.231920 7.930625 3.762560 2.457421 4.985445 3.768495 1.403527 5.672234 4.319545 2.497075 2.851277 4.914941 0.000000 4.468965 4.507280 2.405328 2.482175 3.859746 6.589041 2.531835 6.021984 6.038160 1.539081 4.636293 4.656594 8.003819 7.016091 7.044215 0.000000 5.120894 6.161219 10.986091 9.483005 5.140419 2.476056 6.592386 2.841340 3.785117 7.278158 4.328726 5.009144 1.433188 2.450248 4.284056 8.768088 0.000000 6.160855 5.121237 11.006531 9.500733 5.140435 2.475794 6.593194 3.784751 2.841494 7.287081 5.008730 4.329003 1.433217 4.283683 2.450477 8.779816 2.512189 0.000000 4.296436 6.438975 10.508690 9.087713 4.931728 2.843533 6.263894 2.453546 4.275031 6.921303 3.810663 5.193374 2.462089 1.424277 5.121718 8.341844 1.400098 3.785547 0.000000 6.438599 4.296717 10.550260 9.123509 4.931735 2.843065 6.265532 4.274606 2.453468 6.939461 5.192908 3.810791 2.462113 5.121296 1.424283 8.365802 3.785542 1.400101 4.924019 0.000000 5.514712 5.563542 1.405628 1.249596 5.051224 7.578755 3.897573 7.026894 7.049056 2.543988 5.728531 5.754527 8.933883 7.944865 7.984610 1.516032 9.664228 9.681376 9.229830 9.264675 0.000000 3.745907 2.355268 5.090305 4.863054 2.096351 4.785891 1.102746 4.539391 4.010016 2.187499 3.334046 2.553806 6.202743 5.778965 4.945528 2.792746 7.159139 6.832434 6.982597 6.308537 4.205265 0.000000 2.364342 3.741118 5.075546 4.861858 2.096807 4.785260 1.102856 4.012747 4.536106 2.186538 2.558536 3.330739 6.201797 4.950085 5.774004 2.782953 6.833518 7.156159 6.312032 6.977779 4.197366 1.808351 0.000000 4.118059 2.978280 4.088798 2.844678 2.758338 5.028931 2.180272 4.803226 4.333332 1.104210 3.739566 3.100164 6.360261 5.961280 5.202878 2.177275 7.274174 6.970747 7.106055 6.482285 2.790098 2.520993 3.095965 0.000000 2.933156 4.140345 4.082714 2.848238 2.750461 5.015591 2.179814 4.304610 4.805858 1.104172 3.069429 3.747978 6.345976 5.162774 5.973651 2.176141 6.945378 7.270440 6.445974 7.113648 2.788570 3.096057 2.525247 1.780217 0.000000 2.530412 6.171298 8.963882 7.783656 4.085518 3.439783 5.066220 2.151546 4.637977 5.664107 2.675576 4.930175 3.945619 1.094856 5.876949 6.898919 3.447502 5.378229 2.201065 6.184169 7.794513 5.962941 4.825675 6.144688 5.056409 0.000000 6.171668 2.531126 9.030237 7.839717 4.086252 3.439838 5.069672 4.638225 2.151816 5.694273 4.930433 2.676126 3.946037 5.877129 1.094870 6.938555 5.378621 3.447666 6.184680 2.201057 7.850406 4.819257 5.957120 5.106040 6.166950 6.783573 0.000000 4.282824 5.188692 2.614568 3.174995 4.169200 6.936622 2.785407 6.182672 6.542513 2.198238 4.719268 5.188098 8.359495 7.042697 7.658362 1.107805 9.001296 9.254811 8.429489 8.951295 2.132413 3.149569 2.579358 3.106402 2.549055 6.773748 7.640654 0.000000 5.162109 4.327017 2.621266 3.170883 4.175767 6.947951 2.786689 6.538677 6.207987 2.198711 5.178348 4.746314 8.372094 7.644653 7.079829 1.107861 9.257308 9.024901 8.942375 8.463794 2.132492 2.591813 3.137108 2.550946 3.105928 7.616108 6.821309 1.767065 0.000000 6.196294 7.082601 12.044501 10.482522 6.209947 3.466903 7.672050 3.937640 4.666481 8.341558 5.425016 5.983486 2.185768 3.446743 4.925718 9.841928 1.096301 2.744072 2.171112 4.137278 10.709562 8.209139 7.925775 8.290891 8.001013 4.359711 6.008039 10.092182 10.323680 0.000000 7.082579 6.196552 12.063512 10.499062 6.210112 3.466964 7.672877 4.666499 3.937827 8.349653 5.983374 5.425322 2.186162 4.925866 3.446732 9.852653 2.744641 1.096333 4.137837 2.170814 10.725432 7.925055 8.206447 8.025565 8.285922 6.008230 4.359498 10.319773 10.115377 2.519549 0.000000 4.950420 7.511377 11.257239 9.836564 5.899369 3.938078 7.163002 3.439049 5.369590 7.779518 4.678309 6.257858 3.454794 2.182585 6.192456 9.155597 2.167167 4.675556 1.094599 5.902613 10.001052 7.932651 7.110541 8.025947 7.215007 2.531690 7.263614 9.166906 9.814942 2.503509 4.845994 0.000000 7.511036 4.950705 11.311332 9.882832 5.899420 3.937624 7.165041 5.369182 3.438941 7.802144 6.257420 4.678412 3.454808 6.192043 2.182449 9.186070 4.675530 2.167140 5.902600 1.094614 10.045958 7.106031 7.926929 7.256662 8.038820 7.263124 2.531438 9.829499 9.207445 4.845367 2.502963 6.832346 0.000000 7.329046 7.389153 0.995805 2.392974 7.007009 9.545034 5.785720 8.969098 8.997063 4.506475 7.655740 7.687428 10.890179 9.828016 9.879489 3.272586 11.598455 11.621254 11.122144 11.168360 1.970277 5.980421 5.967433 4.691975 4.686602 9.598201 9.670871 3.530702 3.535465 12.637349 12.658703 11.847193 11.907694 0.000000 0.6411067 0.1511993 0.1322922 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= 224 224 226 226 226 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 60511 LenC2= 9896 LenP2D= 32072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.94D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 224 225 226 226 226 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -971.543304910219 -971.654052903741 -0.110747993522 -971.805270106837 -0.151217203096 -971.025749890464 0.779520216373 -971.923065267195 -0.897315376731 -971.967744839465 -0.044679572270 -971.980908474870 -0.013163635405 -971.982728394065 -0.001819919195 -971.982926233537 -0.000197839472 -971.982933239854 -0.000007006318 -971.982796163366 0.000137076488 -971.982795699862 0.000000463504 -971.982796572099 -0.000000872236 -971.982796728577 -0.000000156478 -971.982796761364 -0.000000032787 -971.982796762411 -0.000000001047 -971.982796762592 -0.000000000181 -971.982796762658 -0.000000000066 -971.982796763 18 9.687014773498e+02 -5.397605635498e+03 1.892997366046e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.29948251e+00 -1.62924438e-02 -1.47312905e-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 8 8 8 8 7 6 6 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 0.041413678 0.036180497 -0.012546016 0.037639837 -0.039730134 -0.009849736 0.022254277 -0.003490143 -0.021551619 -0.008738725 0.007393443 0.042815006 0.010490481 -0.001826014 -0.006047477 -0.007631468 0.000296192 0.001941667 0.019441492 0.000956296 -0.010067857 0.009193648 0.010238089 -0.002955870 0.008617188 -0.011158278 -0.002332399 -0.000151081 0.002395705 0.015306248 -0.039360674 -0.021230209 0.012387153 -0.036822804 0.024302862 0.010913855 -0.009296406 0.000571692 0.002581999 0.015164741 0.000938988 -0.004152190 0.014964490 -0.002495103 -0.004016198 -0.006995338 -0.000965851 -0.001657500 -0.009438052 0.019200685 0.002269924 -0.010782523 -0.018360930 0.003266480 -0.019051531 0.001055617 0.005110749 -0.019086026 0.000577326 0.005184476 -0.019581172 -0.005506397 -0.024413599 -0.003667150 -0.006370514 -0.000708527 -0.001671345 0.006178375 -0.002277458 -0.000842724 -0.004736689 0.002867752 -0.001057504 0.004760748 0.001770898 0.008003609 0.000769492 -0.002082678 0.007857190 -0.001420239 -0.002008859 0.003917510 0.002980555 -0.007494826 0.005042153 -0.003586881 -0.006550555 -0.005450230 -0.002724007 0.001553709 -0.005239972 0.003150799 0.001392228 -0.002629999 0.005128263 0.000618878 -0.002982606 -0.004879602 0.000904292 0.006477038 0.001405365 0.009828049 0.042815006 0.013600111 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -972.001888136826 -972.001924100488 -0.000035963662 -972.001924171584 -0.000000071095 -972.001924249479 -0.000000077895 -972.001924373044 -0.000000123565 -972.001924387586 -0.000000014541 -972.001924387717 -0.000000000131 -972.001924387710 0.000000000007 -972.001924387705 0.000000000005 -972.001924388 9 9.674027349502e+02 -5.359384827177e+03 1.874680643467e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.809518 -18.767792 -18.756851 -18.756798 -14.061887 -10.038982 -10.023698 -10.023598 -9.947628 -9.945780 -9.941862 -9.941807 -9.937913 -9.937898 -9.936154 -9.934336 -9.934301 -9.933043 -9.933036 -9.920562 -9.901988 -1.015865 -0.978705 -0.959902 -0.936137 -0.867961 -0.827214 -0.775985 -0.750460 -0.729572 -0.700433 -0.692788 -0.668689 -0.622540 -0.606539 -0.583296 -0.582220 -0.564873 -0.527468 -0.516764 -0.483954 -0.483316 -0.466585 -0.447984 -0.441381 -0.434112 -0.428669 -0.422562 -0.413296 -0.401928 -0.400645 -0.390262 -0.383975 -0.374441 -0.372421 -0.367813 -0.360901 -0.358916 -0.344252 -0.340085 -0.336965 -0.325656 -0.322115 -0.319498 -0.311109 -0.297326 -0.279384 -0.275818 -0.251963 -0.241008 -0.235419 -0.233380 -0.224056 -0.219258 -0.126878 -0.070691 -0.067143 -0.050864 -0.042021 0.023992 0.037553 0.038366 0.075456 0.090582 0.090646 0.097322 0.104865 0.113117 0.121923 0.123362 0.129105 0.130863 0.134774 0.144792 0.152840 0.159327 0.163769 0.169626 0.174207 0.183032 0.193908 0.200166 0.202472 0.206894 0.212390 0.218427 0.220926 0.227607 0.235727 0.240186 0.248170 0.248294 0.271506 0.272395 0.273638 0.276248 0.279927 0.288336 0.295803 0.310206 0.312728 0.316661 0.321231 0.332243 0.334741 0.336883 0.346306 0.351782 0.355157 0.364836 0.371677 0.371724 0.379173 0.385074 0.385621 0.387220 0.402310 0.404340 0.418775 0.421911 0.430598 0.439832 0.452210 0.456446 0.461908 0.466140 0.473079 0.477785 0.492553 0.497200 0.522337 0.523710 0.538313 0.539374 0.548891 0.571955 0.591800 0.597068 0.606937 0.616844 0.623599 0.628483 0.646208 0.663797 0.673228 0.675623 0.702842 0.711319 0.720967 0.770590 0.772256 0.779467 0.792028 0.814432 0.815553 0.821676 0.838287 0.854306 0.872764 0.881888 0.897848 0.916493 0.926688 0.930657 0.938478 0.954648 0.979998 0.984031 0.989666 1.004463 1.017053 1.021084 1.038168 1.067769 1.097418 1.114044 1.125220 1.140921 1.144885 1.149820 1.170780 1.182816 1.219247 1.251885 1.268855 1.276074 1.279261 1.392598 1.409889 1.451689 1.555501 1.567391 1.677068 1.718965 1.721960 22.235522 22.392726 22.464424 22.496921 22.528900 22.569431 22.585468 22.589134 22.595289 22.616005 22.664070 22.669477 22.676505 22.713806 22.749440 22.782901 31.509589 41.452012 41.521836 41.551616 41.563068 29.116212 29.117188 29.117106 29.117103 22.044524 15.957891 15.955048 15.955872 15.951407 15.953090 15.951258 15.951733 15.953986 15.954611 15.957677 15.953988 15.954185 15.955019 15.955758 15.955942 15.957405 2.511194 2.350984 2.601897 2.858142 2.250101 1.513159 1.541763 1.524827 1.522095 1.659763 1.744600 1.600420 1.824934 1.585205 1.547262 1.653197 1.639993 1.627748 1.250188 1.481939 1.487820 1.293845 1.603352 1.088465 1.393336 1.341571 1.331264 2.024189 1.776828 1.488225 1.400568 1.980881 1.437879 1.289888 1.974437 1.489034 1.517824 1.695189 1.436949 1.781250 1.696756 1.491475 1.592716 1.184852 1.172629 1.302451 2.394745 1.250060 2.128403 2.255459 2.426455 1.433280 2.462877 1.652375 1.753214 1.453720 2.268811 1.856685 1.947546 1.766684 1.575147 1.545807 1.268014 1.310373 1.179262 1.411464 1.596423 1.280018 1.246781 1.146811 1.272946 2.031832 1.617636 2.745946 2.285677 1.490606 1.478949 1.333461 1.260262 1.550420 1.133449 1.856497 1.290258 1.519796 1.548649 1.493415 1.221626 1.225982 1.705389 1.508340 1.631369 1.285989 1.464462 1.290666 1.823215 1.483863 1.997470 1.816404 1.608999 1.389351 1.670327 1.938006 1.794752 1.628121 1.574750 2.103710 2.034529 1.426078 1.689244 1.690083 1.899729 2.209239 1.440543 2.336530 1.615372 2.459761 1.780965 1.702639 2.294865 2.271360 2.461496 2.672163 2.321735 1.788089 1.877262 2.069576 2.185445 1.529106 3.234783 1.932648 2.323198 1.792356 2.643091 2.200912 2.365738 2.148788 2.704090 2.124175 2.290958 3.305092 2.434271 2.604752 2.432401 2.949269 2.638329 2.096557 2.622063 2.469084 2.740606 1.945212 2.592080 2.584745 2.693567 2.562635 2.368791 2.706243 2.354632 2.918402 2.698619 2.828869 2.774796 2.928301 2.933052 2.835536 2.892585 2.949205 2.940377 2.889768 2.896293 2.960302 2.758006 2.795326 2.526378 2.804083 2.658541 2.880840 2.864717 2.944389 2.811219 2.646169 2.817656 3.194129 2.935203 2.692104 2.916897 3.013576 3.258988 2.856313 2.916433 4.153321 4.383391 5.178536 5.247523 5.042614 57.411272 57.404831 57.406318 57.406511 57.409825 57.409845 57.404231 57.404323 57.403398 57.396702 57.379024 57.398309 57.400591 57.396529 57.391387 57.380473 80.073062 105.854786 105.843183 105.842910 105.842303 9.674027349502D+02 PT4229.600S 2017-07-21T09:38:05.000+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 O O O O N C C 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 -0.208496 -0.210324 -0.396817 -0.212956 -0.184934 0.143613 -0.369265 0.115931 0.116097 -0.384449 0.052667 0.051575 0.461359 -0.354734 -0.355346 -0.491006 -0.444723 -0.444839 -0.231890 -0.232029 0.158113 0.245289 0.238596 0.246801 0.258767 0.281510 0.281332 0.253650 0.252833 0.249150 0.249185 0.243071 0.243011 0.379256 0.00000 -10.03898 -10.02370 -10.02360 -9.94763 -9.94578 -9.94186 -9.94181 -9.93791 -9.93790 -9.93615 -9.93434 -9.93430 -9.93304 -9.93304 -9.92056 -9.90199 -1.01587 -0.97870 -0.95990 -0.93614 -0.86796 -0.82721 -0.77598 -0.75046 -0.72957 -0.70043 -0.69279 -0.66869 -0.62254 -0.60654 -0.58330 -0.58222 -0.56487 -0.52747 -0.51676 -0.48395 -0.48332 -0.46658 -0.44798 -0.44138 -0.43411 -0.42867 -0.42256 -0.41330 -0.40193 -0.40065 -0.39026 -0.38397 -0.37444 -0.37242 -0.36781 -0.36090 -0.35892 -0.34425 -0.34009 -0.33697 -0.32566 -0.32212 -0.31950 -0.31111 -0.29733 -0.27938 -0.27582 -0.25196 -0.24101 -0.23542 -0.23338 -0.22406 -0.21926 -0.12688 -0.07069 -0.06714 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1.17439 0.81413 0.75386 0.53890 0.90383 0.94244 0.76544 0.01842 0.10110 0.21997 1.17439 0.81413 0.75387 0.53885 0.90507 0.94063 0.76601 0.02531 0.08966 0.22438 1.17472 0.81393 0.81083 0.24600 0.81520 0.70088 0.89330 0.08038 0.19201 0.10020 0.50897 0.24716 0.50905 0.24814 0.51126 0.23935 0.51126 0.23821 0.50875 0.21142 0.50875 0.21142 0.50554 0.23555 0.50555 0.23560 0.51447 0.23859 0.51445 0.23864 0.51460 0.24638 0.51460 0.24645 0.47327 0.15012 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O N C C 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 -0.238368 -0.238423 -0.417383 -0.226397 -0.219924 0.144988 -0.351705 0.169422 0.169056 -0.375069 0.049090 0.049170 0.446865 -0.364441 -0.364530 -0.484157 -0.434186 -0.434226 -0.232484 -0.232293 0.172549 0.243872 0.242805 0.249394 0.250533 0.279827 0.279830 0.258911 0.258843 0.246940 0.246907 0.239021 0.238957 0.376607 0.00000 -1.60620132e+00 3.37534335e-02 -1.50478263e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0826 0.0858 -0.0382 4.0836 -89.9744 -121.3657 -127.5481 -0.7815 -7.9155 -0.0681 22.9883 -8.4029 -14.5854 -0.7815 -7.9155 -0.0681 -8.8508 7.3685 -14.8440 -55.9136 1.1385 43.7810 -14.9686 -1.7394 19.8296 1.6935 -6399.0120 -1648.7977 -539.6010 39.7669 192.3293 33.7352 16.1728 -28.2143 24.7734 -1474.4289 -1521.7118 -398.2391 -2.4705 -4.8643 12.9508 0 -972.0019244 4.496E-9 1.832E-5 17.0912531,-6.2473675,-10.8438856,-0.5809964,-5.8849996,-0.0506386 C01 [X(C16H13N1O4)] -1.6062013 0.0337534 -0.0150478 @ 0.000003622 -0.000000423 -0.000000239 -0.000007026 -0.000003973 0.000010174 0.000068847 -0.000010283 -0.000038685 0.000012040 -0.000002828 -0.000041091 -0.000002293 -0.000002702 0.000017725 0.000004925 0.000002334 -0.000003040 -0.000000466 -0.000002626 0.000015492 -0.000010456 0.000009633 0.000004342 -0.000015807 -0.000004405 0.000010553 0.000000302 -0.000005205 -0.000010102 0.000018467 -0.000005567 -0.000025405 0.000017517 -0.000002271 -0.000016829 -0.000007390 0.000006435 -0.000001194 0.000016737 -0.000004396 -0.000011339 0.000010292 0.000009346 0.000003094 0.000018067 -0.000007177 -0.000018092 -0.000006411 0.000001256 -0.000004919 -0.000009210 0.000014965 0.000001853 0.000003562 0.000013409 -0.000010666 -0.000003204 -0.000001297 0.000003292 -0.000093766 -0.000002516 0.000101097 -0.000001841 -0.000008811 0.000002327 0.000005347 -0.000008179 -0.000009618 -0.000002439 -0.000003530 0.000012520 -0.000004208 0.000002613 0.000003943 0.000003230 0.000004715 -0.000010373 -0.000006169 -0.000000485 0.000008096 0.000000774 -0.000006986 0.000005854 0.000000669 -0.000009061 0.000007129 0.000001108 0.000013030 -0.000007310 -0.000002595 0.000006733 -0.000000289 0.000002094 0.000008056 -0.000012230 -0.000007149 0.000006734 0.000007602 -0.000007170 -0.000006538 0.000006327 270.17549999999983 AuxInfo=1/0/N:19,20,10,17,18,14,15,16,7,13,8,9,21,6,11,12,5,3,4,1,2/E:(1,2)(4,5)(6,7)(11,12)(15,16)(20,21)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:34O1O1OO1NC3CC3C3CC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s6;s6;s7;s1s5s8;s2s5s9;s6;s8;s9;s10;s13;s13;s14s17;s15s18;s3s4s16;s7;s7;s10;s10;s14;s15;s16;s16;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000145949 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.17549999999983 0 1 AuxInfo=1/0/N:19,20,10,17,18,14,15,16,7,13,8,9,21,6,11,12,5,3,4,1,2/E:(1,2)(4,5)(6,7)(11,12)(15,16)(20,21)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:34O1O1OO1NC3CC3C3CC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s6;s6;s7;s1s5s8;s2s5s9;s6;s8;s9;s10;s13;s13;s14s17;s15s18;s3s4s16;s7;s7;s10;s10;s14;s15;s16;s16;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30200.inp" -scrdir="/scratch/" chk=000145949-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000145949 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 16 14 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 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 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| 0.000104 0.000028 0.067279 0.015898 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.813921e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1545.2994982463 236 556 236 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17549999999983 AuxInfo=1/0/N:19,20,10,17,18,14,15,16,7,13,8,9,21,6,11,12,5,3,4,1,2/E:(1,2)(4,5)(6,7)(11,12)(15,16)(20,21)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:34O1O1OO1NC3CC3C3CC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s6;s6;s7;s1s5s8;s2s5s9;s6;s8;s9;s10;s13;s13;s14s17;s15s18;s3s4s16;s7;s7;s10;s10;s14;s15;s16;s16;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.670471 0.000000 6.603190 6.660553 0.000000 5.748494 5.793675 2.321604 0.000000 2.335229 2.335592 6.234804 5.305959 0.000000 3.701898 3.701954 8.877041 7.521889 2.850958 0.000000 2.755434 2.759041 4.937047 4.427986 1.487535 4.338390 0.000000 2.424000 4.183276 8.288300 7.027301 2.478209 1.431564 3.837292 0.000000 4.183164 2.424079 8.314113 7.049386 2.478303 1.431519 3.838634 2.488695 0.000000 3.391722 3.421573 3.779309 2.901809 2.508790 5.102630 1.544066 4.593622 4.606704 0.000000 1.267478 3.662315 6.925127 5.885125 1.423792 2.532993 2.487071 1.487534 2.916051 3.303156 0.000000 3.662321 1.267400 6.955172 5.909776 1.424073 2.533153 2.489148 2.916254 1.487658 3.320216 2.527834 0.000000 4.907006 4.907390 10.258268 8.785813 4.294456 1.443500 5.781884 2.485042 2.485382 6.499198 3.851783 3.852170 0.000000 2.872892 5.586537 9.185011 7.890435 3.762265 2.457523 4.983183 1.403432 3.768492 5.650415 2.496827 4.319645 2.850876 0.000000 5.586538 2.873189 9.231921 7.930625 3.762560 2.457421 4.985446 3.768495 1.403527 5.672235 4.319545 2.497075 2.851277 4.914941 0.000000 4.468965 4.507280 2.405329 2.482175 3.859746 6.589041 2.531834 6.021983 6.038160 1.539081 4.636293 4.656594 8.003818 7.016091 7.044215 0.000000 5.120894 6.161219 10.986091 9.483005 5.140420 2.476056 6.592386 2.841340 3.785117 7.278158 4.328726 5.009143 1.433189 2.450248 4.284057 8.768088 0.000000 6.160855 5.121238 11.006531 9.500733 5.140435 2.475794 6.593194 3.784751 2.841494 7.287082 5.008730 4.329003 1.433218 4.283683 2.450477 8.779816 2.512190 0.000000 4.296436 6.438976 10.508691 9.087713 4.931728 2.843533 6.263894 2.453547 4.275031 6.921304 3.810664 5.193374 2.462089 1.424278 5.121718 8.341844 1.400097 3.785547 0.000000 6.438599 4.296718 10.550260 9.123508 4.931735 2.843065 6.265533 4.274606 2.453468 6.939462 5.192908 3.810791 2.462113 5.121296 1.424282 8.365802 3.785542 1.400101 4.924019 0.000000 5.514712 5.563542 1.405628 1.249596 5.051224 7.578756 3.897573 7.026895 7.049056 2.543988 5.728532 5.754527 8.933883 7.944865 7.984611 1.516033 9.664229 9.681376 9.229830 9.264675 0.000000 3.745907 2.355267 5.090305 4.863054 2.096351 4.785891 1.102745 4.539391 4.010016 2.187499 3.334046 2.553807 6.202742 5.778965 4.945529 2.792745 7.159139 6.832433 6.982597 6.308537 4.205265 0.000000 2.364341 3.741118 5.075545 4.861857 2.096807 4.785261 1.102855 4.012747 4.536107 2.186538 2.558536 3.330740 6.201797 4.950085 5.774005 2.782952 6.833518 7.156160 6.312032 6.977780 4.197365 1.808351 0.000000 4.118058 2.978280 4.088799 2.844678 2.758337 5.028931 2.180272 4.803225 4.333332 1.104210 3.739566 3.100164 6.360260 5.961279 5.202878 2.177275 7.274174 6.970747 7.106055 6.482285 2.790098 2.520993 3.095964 0.000000 2.933156 4.140344 4.082714 2.848238 2.750460 5.015591 2.179814 4.304610 4.805858 1.104172 3.069429 3.747978 6.345976 5.162775 5.973651 2.176141 6.945378 7.270440 6.445975 7.113648 2.788570 3.096057 2.525247 1.780216 0.000000 2.530412 6.171298 8.963882 7.783656 4.085519 3.439783 5.066220 2.151547 4.637977 5.664107 2.675576 4.930176 3.945620 1.094856 5.876950 6.898919 3.447502 5.378229 2.201066 6.184169 7.794513 5.962941 4.825675 6.144688 5.056409 0.000000 6.171668 2.531126 9.030237 7.839716 4.086251 3.439838 5.069671 4.638224 2.151815 5.694273 4.930433 2.676125 3.946036 5.877128 1.094870 6.938554 5.378621 3.447666 6.184680 2.201057 7.850406 4.819257 5.957120 5.106040 6.166950 6.783573 0.000000 4.282824 5.188692 2.614568 3.174996 4.169200 6.936623 2.785407 6.182673 6.542513 2.198238 4.719269 5.188099 8.359495 7.042697 7.658362 1.107806 9.001297 9.254811 8.429490 8.951296 2.132413 3.149569 2.579357 3.106403 2.549055 6.773748 7.640654 0.000000 5.162109 4.327017 2.621266 3.170883 4.175767 6.947952 2.786690 6.538678 6.207988 2.198712 5.178349 4.746315 8.372094 7.644654 7.079830 1.107861 9.257309 9.024901 8.942375 8.463795 2.132492 2.591813 3.137108 2.550947 3.105928 7.616109 6.821309 1.767065 0.000000 6.196294 7.082601 12.044501 10.482521 6.209947 3.466903 7.672050 3.937640 4.666480 8.341558 5.425015 5.983485 2.185768 3.446743 4.925718 9.841927 1.096300 2.744072 2.171111 4.137278 10.709562 8.209139 7.925775 8.290890 8.001013 4.359712 6.008039 10.092182 10.323680 0.000000 7.082579 6.196553 12.063512 10.499062 6.210112 3.466963 7.672877 4.666499 3.937826 8.349653 5.983374 5.425321 2.186162 4.925866 3.446732 9.852653 2.744642 1.096333 4.137837 2.170814 10.725432 7.925054 8.206447 8.025565 8.285922 6.008231 4.359498 10.319773 10.115378 2.519549 0.000000 4.950420 7.511377 11.257239 9.836564 5.899369 3.938078 7.163002 3.439049 5.369589 7.779518 4.678309 6.257858 3.454794 2.182585 6.192456 9.155596 2.167166 4.675556 1.094598 5.902613 10.001052 7.932650 7.110541 8.025946 7.215007 2.531691 7.263614 9.166906 9.814942 2.503509 4.845994 0.000000 7.511036 4.950705 11.311332 9.882831 5.899420 3.937624 7.165041 5.369182 3.438941 7.802144 6.257420 4.678412 3.454808 6.192043 2.182449 9.186069 4.675531 2.167140 5.902600 1.094614 10.045958 7.106031 7.926930 7.256662 8.038820 7.263124 2.531439 9.829499 9.207445 4.845367 2.502963 6.832346 0.000000 7.329045 7.389152 0.995804 2.392974 7.007008 9.545034 5.785720 8.969097 8.997063 4.506474 7.655740 7.687428 10.890178 9.828015 9.879489 3.272586 11.598455 11.621254 11.122144 11.168360 1.970276 5.980421 5.967432 4.691974 4.686601 9.598200 9.670870 3.530701 3.535464 12.637349 12.658703 11.847193 11.907694 0.000000 C16H13NO4 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 0 270.17549999999983 AuxInfo=1/0/N:19,20,10,17,18,14,15,16,7,13,8,9,21,6,11,12,5,3,4,1,2/E:(1,2)(4,5)(6,7)(11,12)(15,16)(20,21)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:34O1O1OO1NC3CC3C3CC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s6;s6;s7;s1s5s8;s2s5s9;s6;s8;s9;s10;s13;s13;s14s17;s15s18;s3s4s16;s7;s7;s10;s10;s14;s15;s16;s16;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6411066 0.1511993 0.1322922 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= 11628 NPrTT= 60511 LenC2= 9896 LenP2D= 32072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.94D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 224 225 226 226 226 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -971.570290099363 -971.662762381526 -0.092472282162 -971.809159934296 -0.146397552771 -970.964881711409 0.844278222888 -971.941528816846 -0.976647105438 -971.980372389952 -0.038843573106 -971.998939272843 -0.018566882891 -972.001631389337 -0.002692116494 -972.002105457876 -0.000474068539 -972.002119204115 -0.000013746239 -972.002120992412 -0.000001788297 -972.001893456903 0.000227535509 -972.001893726341 -0.000000269438 -972.001893831736 -0.000000105395 -972.001894091836 -0.000000260100 -972.001894125986 -0.000000034149 -972.001894126694 -0.000000000708 -972.001894126954 -0.000000000260 -972.001894126988 -0.000000000034 -972.001894126999 -0.000000000012 -972.001894127 20 9.674029413158e+02 -5.359385177586e+03 1.874680843897e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 939524096 MDV= 548272610 LenX= 548272610 LenY= 548216473 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728697. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 7.17D+02 2.15D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 2.47D+02 3.09D+00. 102 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 9.48D-01 1.32D-01. 102 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 6.89D-04 3.14D-03. 86 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.63D-07 3.36D-05. 18 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 2.66D-11 4.58D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 4.25D-15 6.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 515 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.991 0.092 220.290 -33.632 -0.157 109.804 491.461 0.392 544.678 -105.482 -0.877 203.648 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2794S 2017-07-21T09:49:56.000+02:00 -18.80952 -18.76779 -18.75685 -18.75680 -14.06188 -10.03898 -10.02370 -10.02359 -9.94762 -9.94578 -9.94186 -9.94180 -9.93791 -9.93789 -9.93615 -9.93433 -9.93430 -9.93304 -9.93303 -9.92056 -9.90199 -1.01586 -0.97870 -0.95990 -0.93614 -0.86796 -0.82721 -0.77598 -0.75046 -0.72957 -0.70043 -0.69279 -0.66869 -0.62254 -0.60654 -0.58329 -0.58222 -0.56487 -0.52747 -0.51676 -0.48395 -0.48331 -0.46658 -0.44798 -0.44138 -0.43411 -0.42867 -0.42256 -0.41330 -0.40193 -0.40064 -0.39026 -0.38397 -0.37444 -0.37242 -0.36781 -0.36090 -0.35891 -0.34425 -0.34008 -0.33696 -0.32565 -0.32211 -0.31950 -0.31111 -0.29732 -0.27938 -0.27582 -0.25196 -0.24101 -0.23542 -0.23338 -0.22406 -0.21926 -0.12688 -0.07069 -0.06714 -0.05086 -0.04202 0.02399 0.03755 0.03837 0.07546 0.09059 0.09065 0.09732 0.10487 0.11312 0.12193 0.12336 0.12911 0.13086 0.13478 0.14480 0.15284 0.15933 0.16377 0.16964 0.17422 0.18304 0.19391 0.20017 0.20248 0.20691 0.21240 0.21844 0.22094 0.22761 0.23574 0.24021 0.24818 0.24830 0.27151 0.27240 0.27366 0.27625 0.27994 0.28836 0.29582 0.31021 0.31273 0.31667 0.32124 0.33225 0.33476 0.33689 0.34631 0.35179 0.35515 0.36485 0.37168 0.37173 0.37919 0.38508 0.38562 0.38724 0.40231 0.40434 0.41878 0.42192 0.43060 0.43983 0.45222 0.45646 0.46191 0.46614 0.47308 0.47779 0.49255 0.49720 0.52234 0.52372 0.53831 0.53937 0.54889 0.57197 0.59180 0.59707 0.60694 0.61685 0.62360 0.62849 0.64621 0.66380 0.67323 0.67562 0.70284 0.71132 0.72097 0.77059 0.77226 0.77946 0.79203 0.81443 0.81555 0.82166 0.83828 0.85430 0.87276 0.88189 0.89785 0.91649 0.92669 0.93066 0.93849 0.95465 0.98000 0.98404 0.98968 1.00448 1.01706 1.02108 1.03817 1.06777 1.09743 1.11406 1.12523 1.14092 1.14490 1.14982 1.17079 1.18283 1.21925 1.25188 1.26886 1.27607 1.27926 1.39260 1.40989 1.45168 1.55551 1.56740 1.67707 1.71896 1.72197 22.23553 22.39273 22.46443 22.49693 22.52890 22.56944 22.58547 22.58914 22.59529 22.61601 22.66407 22.66948 22.67651 22.71381 22.74944 22.78291 31.50959 41.45201 41.52184 41.55161 41.56307 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O N C C 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 -0.238400 -0.238400 -0.417383 -0.226398 -0.219947 0.144964 -0.351602 0.169553 0.169021 -0.375083 0.049115 0.049123 0.446867 -0.364516 -0.364492 -0.484146 -0.434215 -0.434211 -0.232473 -0.232301 0.172546 0.243852 0.242782 0.249393 0.250522 0.279843 0.279816 0.258909 0.258837 0.246944 0.246902 0.239009 0.238963 0.376607 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 O O O O N C C C C C C C C C C C C C C C C -0.238400 -0.238400 -0.040776 -0.226398 -0.219947 0.144964 0.135032 0.169553 0.169021 0.124832 0.049115 0.049123 0.446867 -0.084673 -0.084676 0.033600 -0.187271 -0.187309 0.006536 0.006662 0.172546 0.00000 -1.60648009e+00 1.48214717e-02 -1.49151557e-02 2.60990929e+02 9.20248827e-02 2.20290191e+02 -3.36321935e+01 -1.57279488e-01 1.09803675e+02 -13.9208 -5.4886 0.0006 0.0006 0.0010 6.7333 19.0968 21.0428 30.0316 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0424 20.5199 29.9771 71.8567 80.4877 85.9672 93.9566 154.6402 167.5638 190.6949 236.4243 242.7213 272.4617 357.9314 364.2916 365.1777 401.9568 423.9260 426.2779 429.2078 468.1504 501.5370 502.2467 540.5769 542.2369 561.7323 587.7724 616.0843 637.4680 640.4517 675.9863 719.6703 736.8399 742.1957 784.3506 793.4466 798.1909 820.1531 853.9042 860.7084 882.9503 898.0472 947.8215 966.8092 1002.2412 1007.3139 1009.7530 1022.3893 1023.3472 1047.6612 1065.6390 1077.2149 1091.5254 1115.6354 1147.2274 1178.4652 1186.0567 1220.7447 1227.4586 1240.3885 1240.9855 1255.4639 1289.4557 1292.4087 1325.0934 1345.7604 1367.6428 1380.5438 1389.7423 1410.8523 1429.4787 1435.3295 1439.7491 1445.8987 1458.0420 1475.6691 1516.1756 1564.0242 1579.5464 1588.8144 1611.8835 1634.5328 1670.9825 2989.7098 3019.4239 3035.8282 3037.4317 3079.4081 3107.0173 3131.6599 3133.4259 3152.5687 3153.0840 3169.7821 3170.3972 3514.7140 11.5539 6.8788 7.6895 5.4157 2.5460 2.3294 7.6672 7.3592 4.6434 5.4991 3.9418 6.5741 4.2846 5.9220 7.5041 3.4341 8.0500 5.9912 4.6880 6.4769 3.3022 3.8218 2.0104 6.0256 7.1795 5.8782 4.8678 3.5766 1.3382 6.2898 5.5247 3.1682 5.3322 1.2253 2.4116 5.3465 1.5170 2.1433 5.5055 2.2038 2.4906 6.0788 1.3489 1.4494 1.3728 1.4003 4.4554 3.3653 3.7608 2.3576 2.8104 1.8626 2.8507 1.8089 1.5188 1.3059 1.2940 1.7696 2.7519 1.4444 1.8014 2.8187 1.1732 1.5059 2.5441 1.3666 1.6096 2.0182 2.3086 6.3501 1.9697 1.6231 1.7168 1.4572 2.6489 1.0889 5.0094 10.3774 6.2704 7.2613 8.6746 7.8450 8.2807 1.0606 1.0598 1.0578 1.0987 1.1035 1.1066 1.0885 1.0879 1.0918 1.0916 1.0984 1.0983 1.0640 0.0025 0.0017 0.0041 0.0165 0.0097 0.0101 0.0399 0.1037 0.0768 0.1178 0.1298 0.2282 0.1874 0.4470 0.5867 0.2698 0.7663 0.6344 0.5019 0.7030 0.4264 0.5664 0.2988 1.0374 1.2437 1.0928 0.9908 0.7998 0.3204 1.5200 1.4874 0.9668 1.7057 0.3977 0.8741 1.9832 0.5694 0.8494 2.3652 0.9619 1.1440 2.8885 0.7140 0.7982 0.8125 0.8371 2.6765 2.0725 2.3205 1.5246 1.8803 1.2734 2.0011 1.3265 1.1778 1.0685 1.0725 1.5537 2.4428 1.3094 1.6345 2.6177 1.1493 1.4820 2.6320 1.4582 1.7738 2.2663 2.6270 7.4472 2.3714 1.9701 2.0967 1.7950 3.3178 1.3971 6.7847 14.9563 9.2174 10.7997 13.2790 12.3489 13.6226 5.5853 5.6926 5.7441 5.9723 6.1656 6.2939 6.2898 6.2930 6.3930 6.3939 6.5021 6.5040 7.7438 1.2953 0.1234 2.4715 0.0178 0.8764 0.0140 1.9864 4.3598 1.2551 2.5339 0.0011 5.9706 0.2362 0.9856 20.2160 11.3622 3.0423 67.3944 0.0039 0.0998 0.3474 6.7929 24.5744 9.8130 0.0365 18.5500 5.2991 0.0003 123.2585 3.0447 0.2169 0.1317 0.7607 11.9569 85.4293 0.6910 0.0018 7.8049 0.8103 54.4535 6.9691 4.4597 0.0007 0.0563 0.0052 2.7075 0.3574 267.9906 0.8479 65.1525 18.2243 8.8401 65.1563 0.4479 15.9144 0.3528 3.2801 3.1482 15.4168 3.8291 19.7742 112.7468 5.9347 48.3255 253.8868 37.3422 6.4856 18.9918 10.4945 0.2612 0.9595 64.5017 31.8716 29.8206 5.7373 14.6293 2.9710 280.6796 87.4010 106.2359 39.6979 23.1455 197.2597 12.5652 2.0651 30.7309 3.1707 6.4593 5.8072 0.5452 4.9304 6.8963 12.1147 14.8742 17.3610 20.9988 8 8 8 8 7 6 6 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 0.02 -0.04 -0.03 -0.02 -0.03 0.05 0.00 0.55 -0.01 0.01 -0.60 0.00 0.00 -0.03 0.01 0.00 0.01 0.00 0.00 -0.05 0.01 0.01 0.00 -0.03 -0.01 0.00 0.03 0.00 0.00 0.00 0.01 -0.03 -0.02 -0.01 -0.02 0.03 0.00 0.03 0.00 0.02 0.01 -0.06 -0.02 0.01 0.06 0.00 0.09 0.00 0.01 0.04 -0.04 -0.01 0.04 0.02 0.02 0.03 -0.06 -0.02 0.03 0.05 0.00 -0.04 0.00 0.00 -0.08 0.04 0.00 -0.08 -0.03 0.06 0.00 0.01 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