Gaussian 09 GINC-KIMIK2080 CBGUSER 000129911 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 242.20999999999987 0 1 AuxInfo=1/0/N:20,16,17,19,18,14,10,11,15,13,9,12,3,5,6,8,4,2,7,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3/rA:39NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s4;s7;s4;s6;s6;s7;s8;s9s13;s8;s10;s11;s12;s15s18;s16s17;s2;s3;s3;s5;s5;s9;s10;s11;s12;s13;s14;s1;s1;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10551.inp" -scrdir="/scratch/" chk=000129911.chk nprocshared=4 mem=3GB #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 000129911 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 14 12 12 12 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 1 1 1 1 1 1 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 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 2 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 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 1 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 5 32 33 3 5 6 21 4 22 23 7 9 24 25 10 11 8 12 13 15 14 26 16 27 17 28 18 29 14 30 31 19 34 20 35 20 36 19 37 38 39 1.4599 1.0192 1.0192 1.5551 1.5449 1.5243 1.1001 1.4977 1.0947 1.1008 1.4045 1.3951 1.0965 1.0924 1.3788 1.3789 1.4152 1.4043 1.4045 1.4045 1.3917 1.0869 1.3949 1.0857 1.3949 1.0822 1.3952 1.0855 1.3952 1.0881 1.0862 1.3952 1.0881 1.3946 1.0861 1.395 1.0862 1.3917 1.0863 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 32 3 3 3 5 5 6 2 2 2 4 4 22 3 3 7 1 1 1 2 2 24 2 2 10 4 4 8 7 7 13 4 4 14 6 6 16 6 6 17 7 7 18 8 8 14 9 9 13 8 8 19 10 10 20 11 11 20 12 12 19 15 15 18 16 16 17 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 33 33 5 6 21 6 21 21 4 22 23 22 23 23 7 9 9 2 24 25 24 25 25 10 11 11 8 12 12 13 15 15 14 26 26 16 27 27 17 28 28 18 29 29 14 30 30 13 31 31 19 34 34 20 35 35 20 36 36 19 37 37 18 38 38 17 39 39 109.4184 109.5542 106.3182 112.1081 111.781 108.1668 110.1338 106.6498 107.7514 113.908 111.86 108.4089 110.5849 108.4014 103.0262 122.0208 117.3022 120.677 111.8903 109.3703 104.7129 110.4372 112.3544 107.8427 118.8186 118.8233 122.3581 119.2831 121.4392 119.2778 119.2638 119.2803 121.4559 120.0466 121.2313 118.7176 118.8177 121.8462 119.3333 118.8171 124.2956 116.8386 120.6766 122.7252 116.5902 120.6847 120.5352 118.78 120.0448 120.0105 119.9446 120.6684 120.5379 118.7936 120.0057 119.9831 120.0112 119.9957 120.0584 119.9433 120.0532 119.98 119.9663 120.0436 119.9407 120.0156 120.0056 120.0043 119.99 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 32 32 32 33 33 33 5 5 5 6 6 6 21 21 21 3 3 3 6 6 6 21 21 21 3 3 5 5 21 21 2 2 22 22 23 23 3 3 9 9 3 3 7 7 2 2 11 11 2 2 10 10 4 4 12 12 4 4 8 8 7 7 15 15 7 7 13 13 4 4 26 26 6 6 27 27 6 6 28 28 7 7 29 29 8 8 30 30 8 8 34 34 10 10 35 35 11 11 36 36 12 12 37 37 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 14 14 14 14 19 19 19 19 20 20 20 20 20 20 20 20 19 19 19 19 2 24 25 2 24 25 4 22 23 4 22 23 4 22 23 1 24 25 1 24 25 1 24 25 10 11 10 11 10 11 7 9 7 9 7 9 8 12 8 12 14 26 14 26 16 27 16 27 17 28 17 28 13 15 13 15 18 29 18 29 14 30 14 30 19 34 19 34 13 31 13 31 20 35 20 35 20 36 20 36 19 37 19 37 9 31 9 31 18 38 18 38 17 39 17 39 16 39 16 39 15 38 15 38 175.8147 53.1204 -62.2278 59.624 -63.0703 -178.4185 -177.6126 -51.2966 61.6258 58.1644 -175.5195 -62.5972 -60.3039 66.0121 178.9344 53.6683 175.7536 -63.7955 178.8031 -59.1116 61.3394 -64.5441 57.5412 177.9922 -89.9708 90.0042 144.7077 -35.3174 28.7447 -151.2804 89.9756 -89.9899 -37.006 143.0286 -149.2586 30.7759 -179.9596 0.0358 0.0047 -179.9999 179.9512 -0.8238 -0.0148 179.2102 179.9949 -0.6093 0.0209 179.4167 -179.9884 -2.6128 -0.0144 177.3612 0.0107 -179.9929 -179.9848 0.0116 -179.9848 -1.0468 0.0106 178.9485 -0.0164 -179.9734 179.9873 0.0304 -0.0246 -179.9869 179.9717 0.0094 0.0091 179.8727 -179.2352 0.6284 -0.0174 179.9217 -179.4287 0.5105 0.0044 179.422 -177.5659 1.8517 -0.0202 179.7477 -179.021 0.7468 0.0065 -179.8571 179.9642 0.1006 0.0153 -179.9211 179.9783 0.0419 0.0081 -179.8686 -179.9311 0.1923 -0.0015 179.8752 -179.4198 0.4569 0.0072 179.9436 -179.7606 0.1757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 234 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 11449 LenP2D= 37322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.92D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00461 0.00552 0.00556 0.00992 0.01547 0.01569 0.01985 0.01996 0.02016 0.02074 0.02089 0.02094 0.02098 0.02154 0.02157 0.02158 0.02160 0.02162 0.02165 0.02166 0.02170 0.02179 0.02181 0.02200 0.02258 0.02294 0.02310 0.02717 0.02959 0.03991 0.04417 0.04506 0.04952 0.05361 0.05550 0.05919 0.09096 0.09736 0.12693 0.13108 0.14535 0.14601 0.15978 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16011 0.16028 0.16050 0.16098 0.16293 0.19656 0.21779 0.21982 0.22008 0.22020 0.22046 0.22314 0.23008 0.23323 0.23685 0.24392 0.24737 0.24993 0.26216 0.27060 0.31014 0.31559 0.32785 0.33577 0.33729 0.34236 0.34407 0.34529 0.35027 0.35043 0.35155 0.35253 0.35256 0.35261 0.35265 0.35276 0.35286 0.35348 0.35443 0.35727 0.37420 0.38766 0.41705 0.42214 0.42420 0.43103 0.43526 0.43802 0.44481 0.44550 0.45521 0.45662 0.45825 0.45882 0.46301 0.46397 0.46677 0.47562 0.48591 0.50944 RFO step: Lambda=-2.65048991D-07. 1 2 3 0.00276735 0.00000252 0.00000000 0.00000170 0.00000038 0.00000038 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.79587 1.93491 1.93767 2.96645 2.94318 2.88469 2.09600 2.87071 2.08976 2.09048 2.73759 2.64888 2.10505 2.09174 2.67862 2.68576 2.74380 2.71743 2.71033 2.71146 2.70074 2.07207 2.67198 2.07298 2.66832 2.07419 2.64148 2.07204 2.63590 2.07262 2.07066 2.63816 2.07310 2.67078 2.07125 2.67390 2.07169 2.70349 2.07145 2.07088 2.07099 2.00212 1.98201 1.94903 1.91829 1.95584 1.87894 1.95455 1.86734 1.88481 1.97960 1.86215 1.89178 1.93804 1.91153 1.87717 2.10865 2.09927 2.07505 1.93111 1.98031 1.88105 1.89701 1.90856 1.86370 2.10885 2.11187 2.06242 2.08228 2.13627 2.06463 2.08682 2.08283 2.11352 2.12510 2.07637 2.08168 2.11368 2.07960 2.08986 2.11174 2.09194 2.07949 2.11119 2.08265 2.08933 2.09913 2.07729 2.10676 2.09799 2.08523 2.09997 2.11142 2.07020 2.10156 2.09664 2.09123 2.09531 2.09788 2.09208 2.09322 2.10462 2.09322 2.08533 2.09168 2.10040 2.09110 2.08400 2.10017 2.09901 -2.70164 1.44404 -0.61570 1.31081 -0.82669 -2.88643 -2.72061 -0.58125 1.43573 1.37740 -2.76642 -0.74944 -0.69262 1.44674 -2.81946 1.16846 -2.92933 -0.90084 -2.92882 -0.74342 1.28506 -0.86682 1.31857 -2.93613 -1.91817 1.21322 2.19995 -0.95184 0.14838 -3.00342 1.39863 -1.72055 -0.69815 2.46585 -2.76877 0.39523 -3.11702 0.02968 0.00247 -3.13402 3.11751 -0.01465 -0.00211 -3.13426 3.13153 0.00087 -0.00014 -3.13081 -3.13393 0.00274 -0.00227 3.13440 -0.00124 -3.13804 3.13545 -0.00134 3.13656 0.00273 0.00003 -3.13381 -0.00040 -3.13928 3.13630 -0.00258 0.00062 3.13925 -3.13610 0.00253 0.00046 -3.14112 3.13258 -0.00900 0.00249 -3.13593 3.13309 -0.00533 0.00234 -3.13943 -3.13437 0.00705 0.00202 -3.13501 3.13583 -0.00120 0.00082 -3.14078 3.13966 -0.00195 0.00142 3.13937 -3.13715 0.00080 -0.00243 3.14096 3.13599 -0.00381 0.00005 3.13984 -3.14137 -0.00157 -0.00276 -3.14073 3.13428 -0.00369 -0.00006 -0.00002 -0.00004 -0.00009 0.00009 0.00004 -0.00002 -0.00001 -0.00003 0.00002 0.00002 0.00001 -0.00006 -0.00001 0.00003 -0.00005 -0.00003 0.00001 -0.00003 -0.00001 -0.00005 0.00000 -0.00006 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00006 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00002 0.00004 0.00001 0.00000 -0.00003 0.00006 -0.00005 -0.00001 0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 -0.00005 0.00006 -0.00001 -0.00002 0.00003 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 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0.00005 0.00019 0.00013 -0.00006 -0.00017 -0.00013 -0.00024 -0.00029 -0.00021 -0.00023 -0.00014 -0.00031 -0.00031 -0.00023 -0.00023 -0.00013 -0.00017 0.00001 -0.00002 -0.00005 -0.00006 -0.00011 -0.00011 0.00011 0.00002 0.00017 0.00009 0.00010 0.00013 0.00021 0.00024 -0.00008 0.00006 -0.00007 0.00006 0.00029 0.00016 0.00033 0.00019 -0.00004 -0.00008 -0.00004 -0.00007 -0.00007 0.00001 -0.00001 -0.00044 0.00024 0.00003 -0.00001 -0.00016 -0.00001 0.00011 -0.00003 0.00002 -0.00017 0.00002 0.00014 -0.00018 -0.00005 -0.00002 -0.00005 -0.00004 -0.00013 -0.00001 -0.00019 -0.00003 0.00002 -0.00004 -0.00005 0.00001 -0.00001 -0.00003 -0.00004 -0.00007 -0.00001 0.00005 -0.00003 -0.00017 -0.00003 0.00004 -0.00004 -0.00004 -0.00005 -0.00023 -0.00023 -0.00012 -0.00004 0.00025 0.00004 -0.00014 -0.00003 -0.00008 0.00007 0.00021 0.00024 -0.00006 -0.00003 -0.00046 0.00008 -0.00002 -0.00006 -0.00011 0.00011 -0.00022 0.00013 -0.00018 0.00027 -0.00025 0.00029 -0.00005 -0.00003 0.00008 -0.00004 0.00006 0.00003 -0.00010 0.00010 -0.00004 -0.00006 0.00001 -0.00012 0.00011 0.00002 0.00007 -0.00009 0.00001 0.00005 -0.00005 -0.00002 -0.00006 0.00008 -0.00005 -0.00009 0.00014 0.00004 -0.00011 0.00007 0.00002 -0.00001 -0.00001 0.00004 -0.00014 0.00010 0.00003 0.00002 -0.00005 -0.00007 0.00009 -0.00002 -0.00004 -0.00001 0.00005 -0.00466 -0.00482 -0.00507 -0.00404 -0.00420 -0.00445 -0.00069 -0.00057 -0.00087 -0.00066 -0.00054 -0.00084 -0.00073 -0.00061 -0.00091 0.00139 0.00154 0.00183 0.00158 0.00173 0.00203 0.00138 0.00153 0.00183 -0.00125 -0.00163 -0.00128 -0.00166 -0.00111 -0.00149 -0.00160 -0.00145 -0.00188 -0.00173 -0.00126 -0.00111 -0.00003 -0.00051 -0.00018 -0.00066 0.00029 0.00003 0.00044 0.00017 0.00008 0.00000 0.00045 0.00037 0.00014 -0.00005 -0.00024 -0.00042 -0.00014 -0.00027 0.00033 0.00019 0.00039 0.00005 -0.00009 -0.00043 0.00021 0.00003 0.00034 0.00017 -0.00020 -0.00019 -0.00033 -0.00032 -0.00037 -0.00035 -0.00011 -0.00008 -0.00030 -0.00030 -0.00022 -0.00023 -0.00012 -0.00019 0.00006 -0.00001 -0.00002 -0.00013 0.00032 0.00021 0.00004 0.00002 0.00022 0.00019 0.00009 0.00026 0.00008 0.00025 -0.00007 0.00006 -0.00007 0.00007 0.00028 0.00014 0.00035 0.00021 0.00003 -0.00015 0.00013 -0.00004 2.79579 1.93492 1.93765 2.96601 2.94341 2.88473 2.09599 2.87054 2.08975 2.09058 2.73756 2.64890 2.10488 2.09176 2.67877 2.68558 2.74376 2.71741 2.71028 2.71143 2.70061 2.07206 2.67179 2.07296 2.66834 2.07415 2.64143 2.07206 2.63588 2.07259 2.07062 2.63808 2.07310 2.67082 2.07122 2.67373 2.07166 2.70353 2.07141 2.07084 2.07094 2.00190 1.98177 1.94890 1.91824 1.95609 1.87898 1.95441 1.86731 1.88473 1.97968 1.86236 1.89203 1.93798 1.91150 1.87672 2.10872 2.09925 2.07499 1.93101 1.98042 1.88082 1.89714 1.90838 1.86397 2.10860 2.11216 2.06237 2.08225 2.13635 2.06458 2.08688 2.08287 2.11343 2.12520 2.07633 2.08161 2.11369 2.07948 2.08997 2.11176 2.09201 2.07940 2.11120 2.08269 2.08927 2.09911 2.07723 2.10684 2.09794 2.08514 2.10011 2.11145 2.07010 2.10163 2.09666 2.09122 2.09530 2.09792 2.09194 2.09332 2.10466 2.09323 2.08528 2.09161 2.10049 2.09108 2.08396 2.10016 2.09907 -2.70630 1.43922 -0.62077 1.30677 -0.83089 -2.89089 -2.72130 -0.58182 1.43486 1.37675 -2.76696 -0.75028 -0.69335 1.44613 -2.82037 1.16984 -2.92779 -0.89901 -2.92724 -0.74169 1.28709 -0.86544 1.32011 -2.93430 -1.91942 1.21159 2.19867 -0.95351 0.14727 -3.00491 1.39703 -1.72200 -0.70003 2.46412 -2.77003 0.39413 -3.11706 0.02916 0.00229 -3.13468 3.11780 -0.01462 -0.00167 -3.13409 3.13161 0.00087 0.00031 -3.13043 -3.13379 0.00270 -0.00251 3.13398 -0.00138 -3.13830 3.13577 -0.00115 3.13695 0.00278 -0.00006 -3.13423 -0.00020 -3.13925 3.13664 -0.00241 0.00042 3.13906 -3.13643 0.00221 0.00009 -3.14147 3.13248 -0.00908 0.00219 -3.13623 3.13287 -0.00555 0.00221 -3.13963 -3.13431 0.00703 0.00200 -3.13514 3.13615 -0.00099 0.00086 -3.14076 3.13987 -0.00176 0.00151 3.13963 -3.13708 0.00105 -0.00250 3.14103 3.13592 -0.00374 0.00033 3.13999 -3.14102 -0.00136 -0.00274 -3.14088 3.13442 -0.00372 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000021 0.009615 0.002768 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.297774e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 5 32 33 3 5 6 21 4 22 23 7 9 24 25 10 11 8 12 13 15 14 26 16 27 17 28 18 29 14 30 31 19 34 20 35 20 36 19 37 38 39 1.4795 1.0239 1.0254 1.5698 1.5575 1.5265 1.1092 1.5191 1.1059 1.1062 1.4487 1.4017 1.1139 1.1069 1.4175 1.4212 1.452 1.438 1.4342 1.4348 1.4292 1.0965 1.414 1.097 1.412 1.0976 1.3978 1.0965 1.3949 1.0968 1.0957 1.3961 1.097 1.4133 1.0961 1.415 1.0963 1.4306 1.0962 1.0959 1.0959 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 5 5 32 3 3 3 5 5 6 2 2 2 4 4 22 3 3 7 1 1 1 2 2 24 2 2 10 4 4 8 7 7 13 4 4 14 6 6 16 6 6 17 7 7 18 8 8 14 9 9 13 8 8 19 10 10 20 11 11 20 12 12 19 15 15 18 16 16 17 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 33 33 5 6 21 6 21 21 4 22 23 22 23 23 7 9 9 2 24 25 24 25 25 10 11 11 8 12 12 13 15 15 14 26 26 16 27 27 17 28 28 18 29 29 14 30 30 13 31 31 19 34 34 20 35 35 20 36 36 19 37 37 18 38 38 17 39 39 114.7132 113.5605 111.671 109.9098 112.0613 107.6555 111.9874 106.9906 107.9918 113.4229 106.6933 108.3911 111.0416 109.5227 107.5541 120.8165 120.2796 118.8917 110.6447 113.4633 107.7761 108.6906 109.3523 106.7821 120.8283 121.0011 118.1681 119.3058 122.3991 118.2946 119.5658 119.3376 121.096 121.7595 118.9672 119.2712 121.1048 119.1521 119.7401 120.994 119.8592 119.1463 120.962 119.3269 119.7096 120.2712 119.0202 120.7084 120.2059 119.4748 120.3193 120.9754 118.6138 120.4106 120.1285 119.8189 120.0524 120.1998 119.8675 119.9327 120.586 119.9326 119.4809 119.8442 120.3441 119.8113 119.4045 120.3309 120.2646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 32 32 32 33 33 33 5 5 5 6 6 6 21 21 21 3 3 3 6 6 6 21 21 21 3 3 5 5 21 21 2 2 22 22 23 23 3 3 9 9 3 3 7 7 2 2 11 11 2 2 10 10 4 4 12 12 4 4 8 8 7 7 15 15 7 7 13 13 4 4 26 26 6 6 27 27 6 6 28 28 7 7 29 29 8 8 30 30 8 8 34 34 10 10 35 35 11 11 36 36 12 12 37 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 14 14 14 14 19 19 19 19 20 20 20 20 20 20 20 20 19 19 19 2 24 25 2 24 25 4 22 23 4 22 23 4 22 23 1 24 25 1 24 25 1 24 25 10 11 10 11 10 11 7 9 7 9 7 9 8 12 8 12 14 26 14 26 16 27 16 27 17 28 17 28 13 15 13 15 18 29 18 29 14 30 14 30 19 34 19 34 13 31 13 31 20 35 20 35 20 36 20 36 19 37 19 37 9 31 9 31 18 38 18 38 17 39 17 39 16 39 16 39 15 38 15 -154.7928 82.7377 -35.2771 75.1038 -47.3657 -165.3804 -155.8795 -33.3033 82.2615 78.9195 -158.5043 -42.9395 -39.6842 82.892 -161.5432 66.9477 -167.8383 -51.6146 -167.809 -42.595 73.6287 -49.6654 75.5487 -168.2276 -109.9032 69.5123 126.0479 -54.5366 8.5014 -172.0831 80.1356 -98.5805 -40.0012 141.2827 -158.6386 22.6453 -178.5923 1.7004 0.1413 -179.566 178.62 -0.8392 -0.1207 -179.5798 179.4237 0.0498 -0.008 -179.3819 -179.5607 0.1573 -0.1301 179.5879 -0.0713 -179.7962 179.648 -0.0769 179.7119 0.1562 0.0018 -179.554 -0.0232 -179.8676 179.6968 -0.1477 0.0354 179.8656 -179.6852 0.145 0.0263 -179.973 179.4838 -0.5154 0.1427 -179.6755 179.513 -0.3052 0.1339 -179.8763 -179.586 0.4037 0.1159 -179.6226 179.67 -0.0685 0.0472 -179.9535 179.8891 -0.1117 0.0815 179.8728 -179.7457 0.0456 -0.1391 179.9638 179.6788 -0.2183 0.0026 179.8998 -179.9871 -0.09 -0.1583 -179.9508 179.5813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.20999999999987 AuxInfo=1/0/N:20,16,17,19,18,14,10,11,15,13,9,12,3,5,6,8,4,2,7,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3/rA:39NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s4;s7;s4;s6;s6;s7;s8;s9s13;s8;s10;s11;s12;s15s18;s16s17;s2;s3;s3;s5;s5;s9;s10;s11;s12;s13;s14;s1;s1;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.489915 0.000000 2.958189 1.555116 0.000000 4.351017 2.559167 1.497707 0.000000 1.459908 1.544865 2.571641 3.919964 0.000000 3.819908 1.524251 2.549674 3.045300 2.516155 0.000000 4.925626 3.419027 2.538959 1.404470 4.760530 4.074566 0.000000 6.332006 4.653055 3.824662 2.433079 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3.933643 2.713949 4.103000 1.097039 8.164567 9.384595 3.446187 2.168630 9.223288 6.023531 6.195123 6.818245 8.559236 8.503257 5.977269 6.439872 8.927288 5.030051 2.473999 4.810087 8.415153 7.381937 0.000000 6.960565 4.737373 5.654886 5.598226 5.789358 3.453737 6.329139 6.732626 5.306843 2.177585 3.915176 7.070894 6.468447 5.780138 7.757913 1.096058 3.437683 8.028235 8.344775 2.179524 4.692241 6.661217 5.764713 5.481252 6.278380 5.076446 2.503155 5.012697 7.111801 7.088168 5.921262 7.838541 6.954955 8.269902 0.000000 6.583655 4.741612 5.262272 6.021140 5.119426 3.455394 7.345575 8.248446 5.755572 3.914039 2.176561 8.026506 8.013133 6.859029 9.579877 3.436839 1.096293 9.361609 10.074737 2.179918 5.579990 6.096049 4.612052 4.958348 4.770374 4.896293 5.010985 2.492567 7.641287 8.904677 6.959036 7.049428 7.149349 10.323416 4.346135 0.000000 4.661975 5.290564 5.031397 4.691004 5.650463 6.629706 3.460152 3.942599 5.901936 6.938093 7.826713 2.164384 5.376812 6.195780 3.433521 8.312118 9.067536 1.096164 2.189018 9.287630 4.566392 4.528593 6.077419 6.331877 6.391988 6.834657 6.259507 7.920888 2.488195 5.988132 7.274232 5.216694 4.217715 4.345800 8.734463 9.985456 0.000000 6.856643 6.773715 6.341160 5.409795 7.559828 7.838308 3.961365 3.458456 6.193014 7.819406 9.099098 3.443649 4.662824 5.892367 2.166946 9.036175 10.165909 2.192358 1.095864 10.143434 5.976693 6.132023 7.320362 8.229243 8.308012 7.273673 6.998996 9.368536 4.345084 4.813892 6.819961 7.541999 6.443998 2.504989 9.237502 11.135974 2.514894 0.000000 7.655909 5.478035 6.233453 6.537905 6.237419 3.951555 7.649969 8.246327 6.081611 3.444900 3.444549 8.455424 7.850024 6.810333 9.478764 2.182393 2.183171 9.631892 10.104014 1.095919 5.915093 7.239294 5.899158 5.906307 6.307750 5.409141 4.348594 4.342695 8.304567 8.558204 6.768892 8.343758 7.937819 10.058630 2.515646 2.514335 10.335800 11.096346 0.000000 0.5390163 0.2294696 0.1830041 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= 233 233 233 234 234 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 11335 LenP2D= 36701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.10D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 232 232 232 232 232 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -788.737544852573 -788.860540666288 -0.122995813715 -789.059556929282 -0.199016262995 -789.060653605648 -0.001096676366 -789.068922721207 -0.008269115559 -789.070066874822 -0.001144153614 -789.070105542000 -0.000038667178 -789.070121268886 -0.000015726886 -789.070185563148 -0.000064294262 -789.070191531662 -0.000005968514 -789.070190997689 0.000000533973 -789.070191659241 -0.000000661551 -789.070191672277 -0.000000013036 -789.070191674067 -0.000000001790 -789.070191674251 -0.000000000183 -789.070191674325 -0.000000000075 -789.070191674317 0.000000000008 -789.070191674 17 7.862088436700e+02 -4.752584269954e+03 1.717518223612e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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. -4.44366231e-01 -3.07200381e-01 4.82075444e-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 7 6 6 6 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 1 1 1 1 1 1 0.011703775 -0.010747009 0.000015236 -0.005731400 -0.007508119 -0.002055191 -0.004210437 -0.004845069 -0.010080416 -0.027857745 0.000833327 -0.015347757 0.003767127 -0.000328085 -0.004018706 0.027714053 -0.042591448 -0.005966106 -0.005400788 -0.007986337 -0.000193009 0.006641968 0.009594760 0.001211293 -0.004156498 -0.009882081 -0.002636479 0.001480005 0.017012898 0.014912084 -0.022354745 0.012301334 -0.011414537 0.014414572 -0.019705061 0.013934760 -0.008758903 0.020207553 -0.008528710 0.015365918 0.019282377 0.003282933 0.019847918 -0.004552608 0.010802881 0.004451566 0.009855443 0.008930183 -0.010673178 0.003460378 -0.005714057 -0.014416528 -0.018548601 -0.002785250 0.014726913 0.021902652 0.002202693 -0.008822427 0.011318470 0.001911957 0.005683328 -0.000331429 0.005047097 -0.000322114 -0.008835070 0.005224058 -0.005941202 0.001976469 -0.001942185 -0.009953341 0.008886336 0.009735101 -0.005190001 0.006597139 -0.005373359 -0.005566637 -0.003111956 -0.001430790 0.006122221 -0.002811398 0.001444194 0.001680337 -0.008546247 -0.002749455 -0.006574241 -0.002308851 -0.003902366 0.005260982 0.003297247 0.001764316 -0.001602555 0.005986301 -0.002146911 -0.003787465 -0.009732637 -0.007263264 0.011621609 -0.001938473 0.006533825 0.001554049 0.006110952 -0.000682364 0.001753314 0.005225104 0.004094016 -0.006268246 0.000752662 -0.003048475 0.001779823 -0.005891116 0.002079032 0.006113713 0.000073394 0.002949652 -0.004094737 0.005526799 0.001204074 0.042591448 0.009973687 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -789.096450899730 -789.096502557042 -0.000051657313 -789.096502045805 0.000000511237 -789.096787421972 -0.000285376167 -789.096791608366 -0.000004186394 -789.096789820913 0.000001787454 -789.096792174385 -0.000002353473 -789.096792214271 -0.000000039885 -789.096792215818 -0.000000001547 -789.096792216035 -0.000000000217 -789.096792216076 -0.000000000041 -789.096792216 11 7.848346229156e+02 -4.681842425243e+03 1.683067088866e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.981085 -9.924047 -9.908488 -9.906648 -9.905509 -9.904149 -9.903699 -9.903171 -9.902029 -9.901637 -9.900495 -9.898967 -9.898475 -9.898050 -9.897932 -9.896600 -9.895137 -9.892443 -9.891996 -9.887613 -0.806360 -0.784888 -0.772903 -0.738146 -0.719146 -0.692307 -0.669429 -0.660644 -0.655837 -0.638335 -0.597559 -0.557128 -0.550570 -0.543599 -0.539185 -0.514453 -0.501384 -0.463052 -0.451077 -0.446295 -0.439824 -0.432149 -0.417389 -0.402553 -0.395046 -0.391681 -0.380226 -0.372690 -0.369196 -0.362914 -0.359666 -0.351826 -0.345591 -0.337393 -0.330647 -0.323246 -0.314702 -0.307370 -0.302895 -0.288684 -0.285561 -0.280387 -0.276719 -0.270847 -0.240152 -0.221732 -0.215532 -0.211364 -0.187814 -0.179553 -0.060831 -0.035750 -0.032547 -0.030613 0.001336 0.054388 0.056973 0.084919 0.095663 0.100901 0.108132 0.113320 0.118762 0.126164 0.132214 0.133447 0.136658 0.137931 0.141707 0.142882 0.151365 0.151729 0.157524 0.162096 0.169130 0.172171 0.180473 0.186891 0.205299 0.210218 0.212846 0.218341 0.225503 0.231134 0.235854 0.240644 0.249911 0.257248 0.263032 0.263589 0.276217 0.278299 0.286213 0.288134 0.300749 0.306858 0.316866 0.320763 0.329301 0.332281 0.336905 0.343037 0.346713 0.353122 0.355756 0.360853 0.366970 0.371360 0.375038 0.379415 0.383065 0.389226 0.394259 0.399042 0.402054 0.409522 0.412326 0.412996 0.415583 0.421196 0.426461 0.428644 0.437415 0.442918 0.446795 0.460170 0.465977 0.474867 0.480954 0.486938 0.500289 0.508727 0.514212 0.532008 0.533366 0.554182 0.572019 0.578843 0.588861 0.596715 0.606535 0.616380 0.622385 0.623574 0.630749 0.642205 0.649164 0.653593 0.657604 0.674217 0.686129 0.707563 0.715184 0.741982 0.756671 0.780635 0.789643 0.809718 0.841099 0.859238 0.880321 0.908834 0.918398 0.922339 0.933655 0.945131 0.955735 0.963044 0.971699 0.977853 0.999940 1.009683 1.020188 1.032001 1.058600 1.075313 1.088417 1.107579 1.119876 1.134404 1.151694 1.174932 1.194760 1.203006 1.212657 1.215095 1.238740 1.262168 1.281022 1.302398 1.334310 1.357266 1.388407 1.450984 1.455176 1.475532 1.507770 1.539199 22.296566 22.354568 22.486600 22.532684 22.560125 22.580368 22.586478 22.600165 22.632381 22.645332 22.674768 22.686083 22.703260 22.714651 22.724837 22.746727 22.783116 22.786786 22.812113 31.468776 22.049951 15.959415 15.955086 15.953488 15.953260 15.956966 15.954487 15.955721 15.955729 15.956369 15.954600 15.955560 15.954750 15.955369 15.954758 15.955358 15.954437 15.953666 15.954454 15.955800 1.729172 1.480728 1.497214 1.499199 1.491788 1.583634 1.599907 1.636041 1.614762 1.618534 1.515017 1.469410 1.449543 1.484663 1.469408 1.409385 1.299604 1.028521 1.196130 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.15929 0.83121 0.82925 0.77048 1.07476 0.96185 1.04137 0.39260 0.23309 0.29495 1.17434 0.81392 0.72372 0.63184 0.87433 0.85715 0.88568 0.09066 0.00436 0.13016 1.17425 0.81406 0.71741 0.74118 0.88746 0.92290 0.86697 0.16949 0.20713 0.15030 1.17440 0.81383 0.75520 0.40024 0.87879 0.91094 0.78773 -0.19260 -0.09083 0.11370 1.17436 0.81423 0.72977 0.65204 0.84498 0.82746 0.94143 0.13072 0.08334 0.27449 1.17442 0.81391 0.75517 0.41258 0.86738 0.85334 0.85447 -0.11800 -0.02651 -0.11120 1.17435 0.81372 0.74887 0.51359 0.89246 0.90748 0.80436 -0.06981 -0.10244 0.17409 1.17436 0.81380 0.75502 0.44350 0.89563 0.91124 0.79825 -0.15240 -0.18911 0.14479 1.17438 0.81402 0.75169 0.56582 0.90667 0.90893 0.79898 0.21266 0.06089 0.25270 1.17440 0.81402 0.75294 0.56175 0.89165 0.85616 0.86219 0.19949 0.13634 0.20049 1.17437 0.81402 0.74967 0.55172 0.88049 0.86816 0.86815 0.08949 0.17710 0.22669 1.17436 0.81393 0.75089 0.57423 0.91357 0.92062 0.78255 0.12209 0.15004 0.21238 1.17437 0.81401 0.75075 0.57090 0.90963 0.90931 0.79684 0.19245 0.12378 0.22798 1.17440 0.81413 0.75346 0.52543 0.89427 0.92398 0.79028 0.01928 0.14009 0.21045 1.17438 0.81399 0.75187 0.55910 0.89446 0.92737 0.78987 0.13160 0.17731 0.22150 1.17442 0.81414 0.75544 0.52088 0.87338 0.86473 0.86439 0.02825 0.16471 0.16485 1.17441 0.81412 0.75414 0.53041 0.89002 0.85328 0.86075 0.16818 0.07129 0.13234 1.17440 0.81411 0.75232 0.53744 0.89384 0.92063 0.79164 0.02525 0.14050 0.22662 1.17441 0.81415 0.75344 0.53266 0.90535 0.90824 0.79266 0.15234 -0.01325 0.22638 1.17442 0.81417 0.75438 0.53494 0.88591 0.86577 0.85168 0.12372 0.16070 0.08054 0.51672 0.25320 0.50843 0.23981 0.51560 0.25717 0.51388 0.26464 0.51738 0.27243 0.51617 0.24627 0.51607 0.24925 0.51727 0.25916 0.51254 0.19783 0.51616 0.24808 0.51662 0.26042 0.50216 0.21672 0.50219 0.22932 0.51627 0.24920 0.51630 0.25906 0.51658 0.26136 0.51687 0.26095 0.51651 0.25884 0.51608 0.25730 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 N C C C 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 H H H H H H -0.588858 -0.186184 -0.651145 0.448587 -0.472828 0.524436 0.143331 0.404922 -0.446748 -0.449430 -0.399868 -0.414653 -0.470022 -0.245764 -0.441444 -0.225200 -0.248955 -0.276749 -0.246376 -0.246220 0.230075 0.251753 0.227232 0.221486 0.210186 0.237554 0.234678 0.223569 0.289632 0.235758 0.222956 0.281124 0.268497 0.234530 0.224636 0.222059 0.222177 0.224652 0.226618 0.00000 -5.28759610e-01 -5.99296669e-01 3.04221049e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3440 -1.5233 0.7733 2.1736 -112.1087 -101.3307 -118.2247 2.4538 7.8044 -1.8340 -1.5540 9.2240 -7.6700 2.4538 7.8044 -1.8340 30.7407 -21.8607 10.0859 -2.1088 29.0255 3.6513 -8.4150 5.6460 12.1516 -16.8735 -5271.8217 -1805.1262 -715.8908 44.4146 308.3636 178.2134 32.4592 107.2847 88.9073 -1169.4633 -1075.7566 -438.7886 37.1018 27.4763 20.6444 0 -789.0967922 9.516E-9 3.577E-5 -1.1553584,6.8577864,-5.702428,1.8243703,5.8023886,-1.3635569 C01 [X(C19H19N1)] -0.5287596 -0.5992967 0.304221 @ -0.000059038 -0.000013630 -0.000030587 0.000123675 0.000121009 -0.000044126 -0.000060540 -0.000046153 0.000097247 0.000007716 -0.000034640 -0.000010159 -0.000038363 -0.000112541 0.000091690 -0.000097443 -0.000027576 -0.000043061 0.000050707 0.000021635 -0.000010827 -0.000040387 -0.000008618 -0.000001381 0.000014875 0.000043293 0.000040312 -0.000024556 0.000069364 0.000057783 0.000053598 -0.000011062 0.000032497 0.000001884 -0.000009015 -0.000024394 0.000017708 -0.000017078 0.000013729 -0.000020718 -0.000005290 -0.000006627 -0.000002469 -0.000016404 0.000001783 0.000049173 -0.000047701 -0.000001595 -0.000008172 0.000054604 0.000050035 -0.000019484 0.000000952 -0.000014286 0.000025483 0.000020039 -0.000001460 -0.000019032 -0.000027408 -0.000032993 -0.000001991 -0.000009079 -0.000030885 -0.000017124 0.000042633 -0.000047758 0.000001239 0.000001509 -0.000030941 0.000034744 -0.000011161 -0.000052467 0.000048498 0.000007460 -0.000021480 0.000004593 0.000008982 0.000003032 -0.000002300 -0.000008959 -0.000018091 -0.000007441 0.000034126 -0.000003117 -0.000007116 -0.000004413 0.000046293 -0.000006195 -0.000010241 0.000012612 -0.000005582 -0.000016043 -0.000001228 -0.000015051 0.000009655 0.000031779 0.000008807 0.000028034 -0.000050972 -0.000003722 -0.000004685 -0.000006277 -0.000005127 -0.000011066 0.000002377 0.000016550 0.000001371 0.000000434 0.000005547 0.000006065 -0.000010811 -0.000017486 -0.000009100 0.000001377 0.000014540 -0.000008869 0.000012544 242.20999999999987 AuxInfo=1/0/N:20,16,17,19,18,14,10,11,15,13,9,12,3,5,6,8,4,2,7,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3/rA:39NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s4;s7;s4;s6;s6;s7;s8;s9s13;s8;s10;s11;s12;s15s18;s16s17;s2;s3;s3;s5;s5;s9;s10;s11;s12;s13;s14;s1;s1;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000129911 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C19H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 242.20999999999987 0 1 AuxInfo=1/0/N:20,16,17,19,18,14,10,11,15,13,9,12,3,5,6,8,4,2,7,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3/rA:39NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s4;s7;s4;s6;s6;s7;s8;s9s13;s8;s10;s11;s12;s15s18;s16s17;s2;s3;s3;s5;s5;s9;s10;s11;s12;s13;s14;s1;s1;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11267.inp" -scrdir="/scratch/" chk=000129911-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 000129911 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 14 12 12 12 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 1 1 1 1 1 1 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 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 2 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 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| 0.000365 0.000077 0.075340 0.027775 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.272448e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1424.8439530180 238 556 238 70 70 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 39 39 39 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 0 242.20999999999987 AuxInfo=1/0/N:20,16,17,19,18,14,10,11,15,13,9,12,3,5,6,8,4,2,7,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3/rA:39NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s4;s7;s4;s6;s6;s7;s8;s9s13;s8;s10;s11;s12;s15s18;s16s17;s2;s3;s3;s5;s5;s9;s10;s11;s12;s13;s14;s1;s1;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.497894 0.000000 3.053884 1.569779 0.000000 4.214452 2.582207 1.519112 0.000000 1.479508 1.557461 2.560282 3.889114 0.000000 3.844132 1.526515 2.567982 3.276060 2.556601 0.000000 4.434638 3.366513 2.580918 1.448670 4.525046 4.301092 0.000000 5.849732 4.653074 3.903495 2.503185 5.917628 5.348353 1.451958 0.000000 5.475540 3.490322 2.533750 1.401726 4.907932 3.622441 2.454732 2.836880 0.000000 4.839288 2.560700 3.589392 3.795603 3.698533 1.417465 4.597573 5.354235 3.909381 0.000000 4.536532 2.566134 3.236028 4.139751 3.098909 1.421242 5.376222 6.431029 4.246232 2.435391 0.000000 3.717770 3.510970 2.998996 2.529604 4.254866 4.776528 1.438003 2.481007 3.788100 5.186388 5.913716 0.000000 6.815316 5.200814 4.387454 2.868770 6.620810 5.544065 2.494053 1.434243 2.448270 5.415591 6.466619 3.793591 0.000000 6.659755 4.731676 3.861485 2.473106 6.200904 4.808660 2.854405 2.453492 1.429168 4.769780 5.508697 4.291525 1.394856 0.000000 6.503699 5.697996 5.072511 3.810958 6.820158 6.519124 2.491673 1.434844 4.271633 6.445507 7.694868 2.836628 2.498310 3.769146 0.000000 6.131507 3.865728 4.786559 4.932776 4.873893 2.465614 5.824120 6.419881 4.721336 1.413951 2.819150 6.540689 6.231230 5.434143 7.545015 0.000000 5.892218 3.867359 4.525836 5.202646 4.432094 2.465872 6.457619 7.344333 5.005209 2.817759 1.412014 7.131588 7.166586 6.095745 8.639310 2.441979 0.000000 4.690928 4.798577 4.396760 3.803895 5.437897 6.038865 2.467782 2.846488 4.922094 6.285526 7.244972 1.397811 4.280701 5.123425 2.446115 7.622954 8.432486 0.000000 6.032497 5.763741 5.274046 4.313944 6.628154 6.814611 2.865569 2.463662 5.122948 6.850919 8.047840 2.456754 3.775833 4.917102 1.396054 8.080301 9.119152 1.430627 0.000000 6.582209 4.382120 5.174993 5.544202 5.176709 2.855635 6.655336 7.344859 5.219235 2.450066 2.450696 7.407032 7.066053 6.066575 8.578239 1.413314 1.414964 8.603921 9.139281 0.000000 2.629889 1.109155 2.179581 2.663244 2.159977 2.146259 2.987519 4.182382 3.685833 2.606001 3.450879 2.960410 4.898117 4.697601 5.050394 4.016986 4.609754 4.089804 5.019912 4.840640 0.000000 2.530307 2.164351 1.105854 2.176453 2.553312 3.459432 2.777124 4.188364 3.370463 4.536835 4.066413 2.730157 4.912171 4.591623 5.163928 5.791388 5.428383 4.063008 5.122204 6.169598 2.628201 0.000000 3.718811 2.187171 1.106231 2.157458 2.971666 2.672051 3.460188 4.644524 2.638138 3.837828 2.830604 4.036342 4.862781 4.056990 5.915872 4.808019 4.046831 5.428899 6.241704 4.899154 3.067525 1.784542 0.000000 2.177666 2.185977 3.512043 4.736691 1.113944 2.664206 5.351116 6.676453 5.653423 3.588007 3.137575 5.077711 7.342619 6.906673 7.544539 4.616294 4.271412 6.173028 7.337582 4.903818 2.586706 3.643963 3.861867 0.000000 2.100983 2.189401 2.720423 4.213953 1.106902 2.913750 5.057640 6.467003 5.102270 4.248904 2.955226 4.903672 7.060083 6.486194 7.467297 5.268265 4.288000 6.156489 7.344221 5.289497 3.072467 2.647192 2.734061 1.782733 0.000000 5.728932 3.593823 2.721712 2.157747 4.930359 3.390301 3.448708 3.933260 1.096492 3.797546 3.657892 4.680908 3.433240 2.185689 5.368059 4.387915 4.268367 5.903601 6.196328 4.604925 4.056535 3.660890 2.389241 5.614938 4.938957 0.000000 4.834409 2.756791 3.770656 3.707570 3.962090 2.174273 4.171607 4.803768 3.965419 1.096976 3.430295 4.675936 4.997419 4.622051 5.736668 2.177495 3.914703 5.612562 6.091354 3.441749 2.340133 4.629045 4.286430 3.890563 4.718379 4.145615 0.000000 4.289715 2.776936 3.162078 4.325153 2.914368 2.185866 5.600421 6.769593 4.549794 3.435032 1.097612 6.032428 6.881186 5.915378 8.034718 3.916663 2.169842 7.402791 8.310404 3.438883 3.830316 3.783026 2.543005 3.127380 2.388297 3.922923 4.343927 0.000000 2.674255 2.990058 2.628537 2.764213 3.391836 4.433034 2.194234 3.476449 4.154308 5.069490 5.484079 1.096477 4.682145 4.945628 3.933027 6.466672 6.795871 2.162251 3.448766 7.222159 2.583803 2.093200 3.669869 4.259781 4.022241 4.866564 4.694338 5.473821 0.000000 7.858069 6.260408 5.484218 3.965546 7.691458 6.538412 3.483429 2.187742 3.448812 6.277279 7.458405 4.666255 1.096783 2.170496 2.720761 6.982394 8.064458 4.910655 4.112071 7.852290 5.899094 5.990334 5.938402 8.384475 8.152481 4.345322 5.799207 7.916682 5.631098 0.000000 7.615996 5.551762 4.720687 3.453608 7.035263 5.390910 3.949970 3.450585 2.187293 5.250593 5.916392 5.387246 2.165506 1.095744 4.660435 5.658612 6.284512 6.194691 5.894952 6.168006 5.598662 5.515685 4.727660 7.690613 7.246042 2.504458 5.208518 6.360849 6.023765 2.508104 0.000000 1.023910 3.387879 3.791008 5.039545 2.122265 4.648930 5.278601 6.703960 6.287483 5.734111 5.130709 4.489405 7.685379 7.509236 7.319556 6.968276 6.476716 5.379301 6.768792 7.292087 3.641548 3.109928 4.291845 2.682671 2.327609 6.477290 5.806520 4.703504 3.399959 8.733053 8.454816 0.000000 1.025369 2.872188 3.629642 4.545311 2.110238 4.177092 4.506561 5.828284 5.843315 4.920402 5.076802 3.615193 6.896424 6.901792 6.310311 6.244787 6.366389 4.369320 5.709555 6.873280 2.600176 3.199406 4.450613 2.463523 2.978682 6.219428 4.713241 5.009794 2.656252 7.885069 7.894870 1.695633 0.000000 7.590999 6.674000 6.039661 4.684083 7.861042 7.374438 3.479230 2.184019 4.900042 7.175284 8.534418 3.933644 2.713949 4.102999 1.097040 8.164568 9.384595 3.446187 2.168630 9.223288 6.023531 6.195123 6.818245 8.559237 8.503257 5.977269 6.439872 8.927288 5.030052 2.473999 4.810087 8.415153 7.381938 0.000000 6.960565 4.737373 5.654885 5.598226 5.789358 3.453737 6.329138 6.732626 5.306842 2.177585 3.915177 7.070894 6.468447 5.780138 7.757912 1.096058 3.437683 8.028235 8.344774 2.179525 4.692240 6.661217 5.764713 5.481252 6.278379 5.076446 2.503155 5.012697 7.111801 7.088167 5.921262 7.838541 6.954955 8.269901 0.000000 6.583655 4.741613 5.262272 6.021141 5.119426 3.455394 7.345575 8.248446 5.755572 3.914039 2.176561 8.026506 8.013133 6.859029 9.579877 3.436839 1.096293 9.361609 10.074737 2.179918 5.579990 6.096049 4.612052 4.958349 4.770374 4.896293 5.010985 2.492567 7.641287 8.904677 6.959036 7.049429 7.149349 10.323416 4.346135 0.000000 4.661974 5.290563 5.031396 4.691003 5.650463 6.629705 3.460151 3.942598 5.901935 6.938093 7.826712 2.164384 5.376812 6.195780 3.433521 8.312118 9.067535 1.096164 2.189017 9.287629 4.566391 4.528593 6.077418 6.331877 6.391987 6.834656 6.259507 7.920887 2.488195 5.988132 7.274232 5.216694 4.217715 4.345800 8.734462 9.985456 0.000000 6.856644 6.773715 6.341161 5.409796 7.559829 7.838308 3.961366 3.458456 6.193014 7.819407 9.099099 3.443650 4.662825 5.892367 2.166947 9.036177 10.165909 2.192359 1.095865 10.143434 5.976693 6.132024 7.320362 8.229244 8.308013 7.273673 6.998997 9.368537 4.345084 4.813893 6.819962 7.541999 6.443999 2.504989 9.237502 11.135974 2.514894 0.000000 7.655909 5.478035 6.233452 6.537905 6.237419 3.951555 7.649969 8.246327 6.081611 3.444900 3.444550 8.455424 7.850024 6.810333 9.478764 2.182393 2.183170 9.631892 10.104013 1.095920 5.915093 7.239294 5.899158 5.906307 6.307749 5.409141 4.348594 4.342695 8.304567 8.558204 6.768892 8.343759 7.937819 10.058629 2.515647 2.514334 10.335799 11.096346 0.000000 C19H19N 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 0 242.20999999999987 AuxInfo=1/0/N:20,16,17,19,18,14,10,11,15,13,9,12,3,5,6,8,4,2,7,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3/rA:39NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s4;s7;s4;s6;s6;s7;s8;s9s13;s8;s10;s11;s12;s15s18;s16s17;s2;s3;s3;s5;s5;s9;s10;s11;s12;s13;s14;s1;s1;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5390163 0.2294697 0.1830041 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= 12561 NPrTT= 64023 LenC2= 11335 LenP2D= 36701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.10D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 231 233 233 233 233 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -788.797942109338 -788.909839633213 -0.111897523875 -789.089492968457 -0.179653335244 -789.091433881680 -0.001940913224 -789.095968982032 -0.004535100352 -789.096626699849 -0.000657717816 -789.096655929607 -0.000029229758 -789.096662033621 -0.000006104015 -789.096774211597 -0.000112177975 -789.096780165105 -0.000005953509 -789.096779873441 0.000000291664 -789.096780230070 -0.000000356629 -789.096780240113 -0.000000010043 -789.096780240358 -0.000000000245 -789.096780240580 -0.000000000222 -789.096780240583 -0.000000000004 -789.096780241 16 7.848346766550e+02 -4.681842440771e+03 1.683067030857e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191812 IEndB= 191812 NGot= 402653184 MDV= 402534895 LenX= 402534895 LenY= 402477810 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652552 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= 820000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 119 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 5.04D+02 1.03D+01. AX will form 119 AO Fock derivatives at one time. 118 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.12D+02 1.69D+00. 118 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 5.65D-01 7.07D-02. 117 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 1.28D-04 8.87D-04. 72 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 5.58D-08 2.31D-05. 4 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 5.10D-12 1.37D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 2.25D-15 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 551 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.173 -24.909 221.537 -40.025 -0.639 145.214 455.769 -65.231 455.453 -121.808 -0.852 289.158 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5506.600S Wed Jul 5 01:24:45 2017 -13.98108 -9.92404 -9.90847 -9.90666 -9.90552 -9.90413 -9.90371 -9.90316 -9.90203 -9.90163 -9.90049 -9.89898 -9.89847 -9.89806 -9.89794 -9.89660 -9.89514 -9.89245 -9.89201 -9.88761 -0.80635 -0.78489 -0.77290 -0.73815 -0.71914 -0.69231 -0.66943 -0.66065 -0.65584 -0.63833 -0.59756 -0.55713 -0.55057 -0.54360 -0.53918 -0.51445 -0.50138 -0.46304 -0.45108 -0.44630 -0.43982 -0.43216 -0.41739 -0.40255 -0.39504 -0.39168 -0.38022 -0.37269 -0.36919 -0.36291 -0.35967 -0.35183 -0.34559 -0.33740 -0.33065 -0.32325 -0.31470 -0.30737 -0.30289 -0.28869 -0.28556 -0.28039 -0.27673 -0.27085 -0.24016 -0.22173 -0.21553 -0.21137 -0.18782 -0.17956 -0.06084 -0.03574 -0.03255 -0.03062 0.00133 0.05439 0.05697 0.08493 0.09567 0.10090 0.10813 0.11331 0.11875 0.12616 0.13221 0.13345 0.13666 0.13792 0.14170 0.14288 0.15137 0.15173 0.15752 0.16210 0.16913 0.17217 0.18048 0.18690 0.20531 0.21022 0.21284 0.21833 0.22550 0.23113 0.23586 0.24064 0.24990 0.25724 0.26304 0.26355 0.27620 0.27829 0.28621 0.28812 0.30074 0.30685 0.31687 0.32075 0.32929 0.33229 0.33688 0.34304 0.34671 0.35314 0.35572 0.36088 0.36697 0.37136 0.37504 0.37942 0.38309 0.38922 0.39422 0.39904 0.40207 0.40950 0.41233 0.41298 0.41556 0.42120 0.42649 0.42865 0.43742 0.44292 0.44681 0.46018 0.46600 0.47487 0.48095 0.48697 0.50030 0.50872 0.51424 0.53201 0.53335 0.55419 0.57203 0.57884 0.58885 0.59669 0.60655 0.61637 0.62237 0.62359 0.63076 0.64220 0.64916 0.65359 0.65760 0.67417 0.68613 0.70755 0.71521 0.74196 0.75666 0.78066 0.78968 0.80974 0.84109 0.85923 0.88031 0.90884 0.91840 0.92233 0.93366 0.94513 0.95573 0.96303 0.97169 0.97784 0.99995 1.00966 1.02017 1.03198 1.05856 1.07530 1.08842 1.10759 1.11987 1.13439 1.15170 1.17494 1.19478 1.20300 1.21264 1.21513 1.23875 1.26219 1.28102 1.30242 1.33429 1.35726 1.38842 1.45098 1.45518 1.47553 1.50776 1.53919 22.29656 22.35457 22.48659 22.53269 22.56013 22.58036 22.58647 22.60017 22.63237 22.64534 22.67477 22.68609 22.70326 22.71465 22.72484 22.74672 22.78311 22.78680 22.81210 31.46878 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 N C C C 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 H H H H H H -0.588946 -0.185928 -0.650950 0.448394 -0.472804 0.524563 0.143190 0.404831 -0.446839 -0.449657 -0.399785 -0.414613 -0.469917 -0.245639 -0.441368 -0.225213 -0.248983 -0.276711 -0.246442 -0.246277 0.230026 0.251705 0.227161 0.221477 0.210158 0.237607 0.234727 0.223564 0.289691 0.235736 0.222915 0.281129 0.268500 0.234506 0.224626 0.222075 0.222165 0.224682 0.226645 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 N C C C C C C C C C C C C C C C C C C C -0.039316 0.044098 -0.172084 0.448394 -0.041170 0.524563 0.143190 0.404831 -0.209232 -0.214930 -0.176222 -0.124922 -0.234181 -0.022724 -0.206863 -0.000587 -0.026908 -0.054545 -0.021761 -0.019632 -0.00002 4.97500230e-01 6.59305877e-01 2.20829079e-01 2.55173232e+02 -2.49090840e+01 2.21536528e+02 -4.00254407e+01 -6.39116074e-01 1.45214230e+02 -8.0287 -0.2695 -0.0012 0.0004 3.2665 11.5728 25.9761 29.0266 38.3294 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.0159 28.8664 38.2544 67.7969 95.1921 104.9615 152.8191 161.4428 178.6063 224.6930 235.8869 241.2060 315.3334 336.4821 360.9316 402.9620 419.8298 436.7761 442.1044 472.6947 501.8965 511.8562 534.7190 566.3182 597.3729 604.6088 617.5909 643.2156 655.8170 705.9552 707.1739 748.2137 768.7933 774.9543 787.8018 792.6678 820.6570 850.5947 853.4178 882.2327 889.0870 915.8955 917.9741 938.3852 966.3334 974.7300 975.3190 984.8302 990.5315 993.7491 1002.8105 1019.8229 1028.2596 1040.7135 1055.6152 1075.8867 1078.1265 1092.7469 1143.8570 1149.7731 1169.3694 1171.8219 1175.5863 1182.8450 1188.6705 1210.8836 1236.8861 1252.1527 1274.1546 1282.0869 1297.2872 1312.7121 1326.3642 1338.2719 1370.9463 1380.6332 1385.4605 1406.0187 1419.0699 1442.5375 1445.1360 1455.1038 1474.0429 1482.7322 1491.0076 1519.5308 1589.2263 1592.3058 1598.2785 1613.6354 1632.2001 1642.0002 2918.5278 2980.1867 2992.5082 3025.3336 3049.9532 3111.2252 3113.9843 3116.7722 3117.4057 3120.0712 3127.4972 3130.0520 3135.2530 3141.4730 3152.6762 3155.5490 3160.3393 3457.6697 3582.7713 4.9737 3.9157 4.7741 4.1081 4.0234 2.7216 4.0009 4.1358 3.8962 2.1118 1.5091 3.4198 3.5433 3.1965 3.8446 2.8174 3.5209 3.0236 2.8121 3.2427 5.5578 4.8627 3.1064 3.5266 3.3446 4.4686 6.0978 1.5384 3.1165 1.8841 3.0313 1.2724 2.0504 3.0218 5.1118 1.8058 1.9046 2.2211 1.3013 2.5944 1.6666 1.4559 1.4427 2.0087 1.5038 1.4374 1.7245 1.3912 4.8760 1.3760 1.3198 3.2230 2.1871 2.2758 3.1981 1.6113 2.4086 2.6239 1.5161 1.4194 1.3016 1.0726 1.1481 1.2183 1.1150 1.7552 1.8200 1.7807 1.3632 1.5595 1.5475 1.3402 1.2547 1.3642 1.4201 2.1478 4.9660 2.9030 5.2538 2.1498 2.3256 2.4870 1.0899 2.1224 1.2520 3.0220 7.4565 5.9530 5.2433 6.1618 6.2964 1.0946 1.0682 1.0804 1.0627 1.0934 1.1023 1.0862 1.0857 1.0869 1.0859 1.0890 1.0918 1.0910 1.0950 1.0958 1.0993 1.1001 1.1014 1.0454 1.0975 0.0018 0.0019 0.0041 0.0111 0.0215 0.0177 0.0551 0.0635 0.0732 0.0628 0.0495 0.1172 0.2076 0.2132 0.2951 0.2695 0.3656 0.3399 0.3238 0.4269 0.8249 0.7506 0.5233 0.6664 0.7032 0.9624 1.3703 0.3750 0.7897 0.5532 0.8932 0.4197 0.7140 1.0692 1.8692 0.6685 0.7557 0.9468 0.5584 1.1897 0.7762 0.7196 0.7163 1.0421 0.8274 0.8046 0.9665 0.7950 2.8187 0.8006 0.7820 1.9750 1.3625 1.4523 2.0997 1.0989 1.6495 1.8460 1.1688 1.1055 1.0487 0.8678 0.9348 1.0043 0.9282 1.5163 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