Gaussian 09 GINC-KIMIK2024 CBGUSER 000296548 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 210.16989999999993 0 1 AuxInfo=1/0/N:6,8,4,9,5,16,17,11,15,7,13,10,14,12,2,3,1/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:32N2NN2CCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s7;s10;s1s2s10;s11;s1s13;s3s13;s14;s3s16;s4;s4;s5;s5;s6;s6;s8;s8;s9;s11;s15;s16;s2;s2;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14871.inp" -scrdir="/scratch/" chk=000296548.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000296548 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 13 13 14 15 16 16 17 12 14 12 30 31 15 17 5 6 18 19 7 20 21 8 22 23 9 10 9 24 25 26 11 12 13 27 14 15 16 28 17 29 32 1.3567 1.3817 1.3896 1.0105 1.0071 1.332 1.3898 1.5355 1.5341 1.1058 1.1066 1.5059 1.1108 1.1079 1.5366 1.1053 1.1074 1.3411 1.4781 1.4985 1.1109 1.1093 1.0902 1.3714 1.4573 1.4274 1.0919 1.4275 1.4319 1.4326 1.0975 1.376 1.0892 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 30 15 5 5 5 6 6 18 4 4 4 7 7 20 4 4 4 8 8 22 5 5 9 6 6 6 9 9 24 7 7 8 7 7 11 10 10 13 1 1 2 11 11 14 1 1 13 3 3 13 14 14 17 3 3 16 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 14 30 31 31 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 10 10 9 24 25 24 25 25 8 26 26 11 12 12 13 27 27 2 10 10 14 15 15 13 16 16 13 28 28 17 29 29 16 32 32 118.0888 118.6071 119.4035 116.6318 118.385 110.8842 109.9128 109.8519 110.1934 109.7487 106.1397 112.1355 109.9331 110.0156 108.5585 110.4487 105.5275 111.0184 110.2672 109.6266 110.0616 109.5832 106.1647 123.3282 115.1435 121.5225 112.8749 109.9259 109.6222 108.6909 109.802 105.669 123.3236 121.4732 115.1985 121.7712 120.2437 117.9835 120.3474 120.7195 118.9331 116.4934 123.0474 120.4062 118.5003 123.7096 117.7896 121.9962 119.475 118.5281 123.1999 117.0554 119.7447 118.7611 118.801 122.4377 123.3358 114.4184 122.2458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 12 12 30 30 31 31 17 17 15 15 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 20 20 21 21 4 4 4 22 22 22 23 23 23 5 5 10 10 5 5 9 9 6 6 24 24 25 25 7 7 12 12 7 7 11 11 10 10 27 27 11 11 15 15 11 11 14 14 1 1 13 13 14 14 29 29 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 12 12 14 14 12 12 12 12 15 15 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 2 10 13 16 1 10 1 10 13 28 16 32 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 10 9 10 9 10 9 24 25 9 24 25 9 24 25 8 26 8 26 11 12 11 12 7 26 7 26 7 26 13 27 13 27 1 2 1 2 14 15 14 15 1 16 1 16 3 28 3 28 17 29 17 29 3 32 3 32 -175.053 2.3052 -1.1728 179.1424 -10.8785 171.6889 -164.1861 18.3813 -0.04 179.9419 -0.0517 179.9878 45.3849 -75.4797 168.7241 167.4695 46.6049 -69.1913 -76.0991 163.0362 47.24 -59.4025 178.3474 61.8113 178.6768 56.4267 -60.1094 62.1421 -60.108 -176.644 -17.1158 163.7496 104.5395 -74.5951 -140.2112 40.6542 43.0481 -78.4792 165.7845 165.4177 43.8903 -71.846 -78.1912 160.2814 44.5451 1.4202 -179.4107 -179.4988 -0.3298 80.4057 -99.1377 -98.746 81.7106 -14.6447 166.1385 107.5785 -71.6383 -137.2806 43.5026 -179.0003 0.9475 0.553 -179.4992 177.5308 -5.2106 -2.0296 175.229 0.4764 -179.7816 -179.4723 0.2697 -0.1971 179.4905 -179.9545 -0.2669 -179.5429 0.4756 0.2008 -179.7807 179.8819 -0.2596 0.1863 -179.9552 -0.0243 179.933 -179.8774 0.08 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 192 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7922 LenP2D= 26401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.91D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00268 0.00512 0.00592 0.00817 0.01163 0.01450 0.01646 0.01699 0.01713 0.01784 0.01862 0.01889 0.01941 0.02012 0.02023 0.02050 0.02200 0.02257 0.02287 0.02307 0.02991 0.03077 0.03982 0.04114 0.04296 0.04893 0.05268 0.05725 0.05956 0.07378 0.07924 0.07984 0.09404 0.09453 0.09513 0.11619 0.12174 0.14331 0.15936 0.15965 0.15999 0.16042 0.16068 0.16078 0.18568 0.19107 0.22360 0.22861 0.23136 0.23728 0.24150 0.24447 0.24923 0.25117 0.25231 0.27933 0.28088 0.28412 0.30415 0.31908 0.32488 0.32519 0.32673 0.32824 0.32889 0.32953 0.33006 0.33084 0.33419 0.33972 0.34128 0.34606 0.34726 0.34908 0.35794 0.37854 0.38704 0.39726 0.40691 0.45042 0.46011 0.46106 0.46944 0.47492 0.49245 0.49599 0.51421 0.52499 0.55909 0.58290 RFO step: Lambda=-1.99755249D-07. 1 2 0.00082252 0.00000051 0.00000211 0.00000209 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 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 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 2.56082 2.60731 2.60967 1.92373 1.92079 2.55261 2.62056 2.91994 2.91810 2.09058 2.09490 2.89373 2.09889 2.09242 2.92174 2.09019 2.09398 2.58858 2.82535 2.86877 2.10137 2.09429 2.07813 2.63999 2.77661 2.70615 2.07168 2.73053 2.70297 2.70216 2.07623 2.64361 2.06649 2.07017 2.06865 2.04835 2.11315 2.11445 2.03930 1.93246 1.91555 1.91037 1.93084 1.90658 1.86679 1.96816 1.90455 1.92601 1.90701 1.90714 1.84695 1.92637 1.93326 1.90416 1.92201 1.90918 1.86776 2.10802 2.03992 2.13427 1.96718 1.91724 1.92479 1.90795 1.90306 1.83915 2.17401 2.08029 2.02725 2.11012 2.14378 2.02882 2.11917 2.09154 2.07213 2.01823 2.16204 2.10254 2.05410 2.16494 2.06405 2.13158 2.10111 2.05040 2.16599 2.02877 2.08841 2.08013 2.07965 2.12341 2.16649 2.00882 2.10787 3.08901 -0.02319 -0.02762 3.12942 -0.03479 3.07849 -3.04888 0.06440 0.00075 3.13765 0.00133 -3.14148 0.82987 -1.29271 2.96807 2.96646 0.84388 -1.17853 -1.27294 2.88766 0.86526 -1.07063 3.07924 1.02763 3.08492 0.95160 -1.10001 1.03444 -1.09887 3.13270 -0.29464 2.89336 1.82654 -1.26864 -2.44339 0.74461 0.74947 -1.38271 2.88082 2.88938 0.75721 -1.26245 -1.34577 2.80524 0.78558 -0.01483 -3.09257 3.07780 0.00006 0.73073 -2.37651 -2.36370 0.81224 -0.22099 2.85850 1.91640 -1.28729 -2.36455 0.71494 3.11911 0.00648 -0.05467 3.11589 -3.11035 0.06198 0.06410 -3.04674 0.00954 -3.11647 3.12248 -0.00354 0.03476 -3.12185 -3.12148 0.00509 3.12192 -0.01483 -0.00401 -3.14076 3.12359 -0.01566 -0.00326 3.14068 0.00001 -3.14030 3.13919 -0.00111 -0.00003 0.00001 -0.00008 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00011 0.00004 -0.00002 -0.00002 0.00002 0.00000 -0.00015 0.00005 0.00003 0.00001 -0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00005 -0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00002 -0.00005 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00003 0.00002 0.00001 0.00001 -0.00005 0.00004 -0.00001 0.00001 0.00000 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00008 -0.00001 0.00001 -0.00004 -0.00003 -0.00015 -0.00001 0.00007 0.00001 0.00001 0.00001 -0.00008 0.00006 -0.00002 0.00002 0.00000 0.00003 -0.00030 -0.00009 -0.00006 0.00002 0.00002 0.00005 -0.00027 -0.00008 0.00000 0.00000 -0.00011 0.00010 0.00003 -0.00001 -0.00008 -0.00002 0.00000 -0.00008 0.00037 0.00001 -0.00006 0.00012 0.00009 0.00010 0.00006 -0.00003 -0.00003 -0.00021 0.00002 0.00004 -0.00001 -0.00004 0.00010 -0.00012 0.00015 -0.00003 0.00001 -0.00002 0.00006 -0.00018 0.00022 -0.00004 -0.00021 0.00008 -0.00003 -0.00012 -0.00003 0.00016 -0.00008 -0.00010 0.00021 -0.00010 0.00012 -0.00021 0.00010 -0.00007 0.00008 -0.00001 0.00005 0.00000 -0.00005 0.00003 -0.00003 0.00000 0.00001 -0.00008 0.00007 -0.00010 0.00002 0.00009 -0.00006 0.00001 0.00005 -0.00002 -0.00010 0.00012 0.00014 0.00002 0.00004 -0.00034 0.00102 0.00113 -0.00187 -0.00175 -0.00035 -0.00003 0.00019 0.00035 -0.00045 -0.00044 -0.00031 -0.00036 -0.00035 -0.00022 -0.00052 -0.00051 -0.00038 0.00056 0.00050 0.00073 0.00039 0.00033 0.00056 0.00067 0.00062 0.00085 -0.00007 0.00082 -0.00004 0.00085 -0.00016 0.00074 -0.00011 -0.00011 0.00007 -0.00006 -0.00006 0.00012 -0.00025 -0.00025 -0.00007 0.00051 0.00025 -0.00043 -0.00069 0.00097 0.00018 0.00187 0.00109 -0.00038 -0.00013 -0.00039 -0.00013 -0.00041 -0.00015 -0.00037 -0.00030 0.00037 0.00044 0.00053 0.00041 -0.00022 -0.00034 -0.00032 -0.00004 -0.00038 -0.00010 0.00010 0.00048 -0.00016 0.00021 -0.00013 -0.00046 0.00015 -0.00018 0.00000 0.00006 -0.00036 -0.00030 0.00017 0.00000 0.00011 -0.00007 0.00004 0.00006 -0.00021 -0.00002 -0.00001 0.00009 -0.00003 -0.00013 0.00003 0.00002 -0.00004 -0.00009 0.00002 -0.00001 0.00007 0.00005 -0.00006 0.00007 0.00026 -0.00005 -0.00007 0.00004 -0.00004 -0.00008 0.00025 0.00009 0.00000 -0.00002 -0.00011 -0.00005 0.00000 0.00004 0.00002 0.00000 -0.00001 0.00009 -0.00017 0.00001 -0.00009 -0.00010 0.00002 0.00011 -0.00012 0.00004 0.00006 -0.00009 -0.00002 0.00010 0.00006 -0.00008 0.00004 0.00013 -0.00007 -0.00009 0.00002 -0.00005 0.00005 0.00004 -0.00006 0.00001 0.00003 0.00002 -0.00016 0.00006 0.00006 0.00000 -0.00002 -0.00006 0.00006 -0.00006 0.00000 0.00006 0.00001 -0.00001 -0.00001 0.00013 -0.00011 -0.00001 -0.00005 -0.00002 0.00007 0.00009 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-0.00093 -0.00066 0.00016 0.00043 -0.00098 -0.00071 0.00002 -0.00067 0.00111 0.00042 0.00048 0.00022 0.00056 0.00030 0.00060 0.00034 -0.00050 -0.00031 0.00015 0.00034 0.00065 0.00040 -0.00001 -0.00026 -0.00006 0.00027 -0.00024 0.00009 -0.00019 0.00083 -0.00050 0.00052 0.00021 -0.00098 0.00055 -0.00064 -0.00014 0.00034 -0.00114 -0.00066 0.00080 0.00023 0.00031 -0.00026 2.56078 2.60737 2.60947 1.92367 1.92075 2.55254 2.62053 2.91987 2.91815 2.09062 2.09487 2.89357 2.09896 2.09238 2.92182 2.09024 2.09396 2.58835 2.82552 2.86866 2.10133 2.09435 2.07815 2.63963 2.77679 2.70623 2.07169 2.73040 2.70296 2.70214 2.07622 2.64357 2.06648 2.07017 2.06856 2.04882 2.11299 2.11441 2.03934 1.93246 1.91567 1.91054 1.93069 1.90658 1.86665 1.96811 1.90456 1.92611 1.90702 1.90716 1.84687 1.92664 1.93317 1.90408 1.92200 1.90920 1.86764 2.10829 2.03981 2.13406 1.96730 1.91722 1.92452 1.90798 1.90328 1.83907 2.17389 2.08044 2.02722 2.11018 2.14356 2.02898 2.11911 2.09161 2.07211 2.01840 2.16193 2.10248 2.05408 2.16489 2.06411 2.13169 2.10101 2.05039 2.16592 2.02880 2.08846 2.08010 2.07968 2.12340 2.16650 2.00877 2.10791 3.08903 -0.02341 -0.02729 3.12870 -0.03383 3.07968 -3.05023 0.06328 -0.00017 3.13788 0.00157 -3.14070 0.82989 -1.29268 2.96814 2.96636 0.84379 -1.17857 -1.27304 2.88757 0.86521 -1.07008 3.07967 1.02831 3.08542 0.95198 -1.09937 1.03520 -1.09823 3.13360 -0.29509 2.89400 1.82608 -1.26801 -2.44393 0.74516 0.74873 -1.38356 2.88024 2.88871 0.75643 -1.26296 -1.34659 2.80431 0.78492 -0.01466 -3.09213 3.07682 -0.00065 0.73075 -2.37719 -2.36259 0.81266 -0.22052 2.85872 1.91697 -1.28698 -2.36395 0.71528 3.11861 0.00617 -0.05452 3.11623 -3.10970 0.06239 0.06409 -3.04701 0.00949 -3.11620 3.12224 -0.00345 0.03457 -3.12102 -3.12199 0.00561 3.12213 -0.01580 -0.00347 -3.14140 3.12345 -0.01532 -0.00440 3.14002 0.00081 -3.14007 3.13950 -0.00138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000022 0.003129 0.000823 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.579132e-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 1 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 13 13 14 15 16 16 17 12 14 12 30 31 15 17 5 6 18 19 7 20 21 8 22 23 9 10 9 24 25 26 11 12 13 27 14 15 16 28 17 29 32 1.3551 1.3797 1.381 1.018 1.0164 1.3508 1.3867 1.5452 1.5442 1.1063 1.1086 1.5313 1.1107 1.1073 1.5461 1.1061 1.1081 1.3698 1.4951 1.5181 1.112 1.1083 1.0997 1.397 1.4693 1.432 1.0963 1.4449 1.4304 1.4299 1.0987 1.3989 1.0935 1.0955 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 30 15 5 5 5 6 6 18 4 4 4 7 7 20 4 4 4 8 8 22 5 5 9 6 6 6 9 9 24 7 7 8 7 7 11 10 10 13 1 1 2 11 11 14 1 1 13 3 3 13 14 14 17 3 3 16 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 14 30 31 31 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 10 10 9 24 25 24 25 25 8 26 26 11 12 12 13 27 27 2 10 10 14 15 15 13 16 16 13 28 28 17 29 29 16 32 32 118.5246 117.3618 121.0745 121.1493 116.8433 110.722 109.7529 109.4562 110.629 109.2388 106.9593 112.7675 109.1226 110.3523 109.2636 109.271 105.8226 110.3727 110.7676 109.1002 110.123 109.3881 107.0148 120.7808 116.8786 122.2847 112.7112 109.8496 110.2826 109.3177 109.0374 105.3755 124.5613 119.192 116.1531 120.9007 122.8294 116.2428 121.4194 119.8362 118.7241 115.6359 123.8759 120.4668 117.6913 124.0417 118.2612 122.1308 120.3846 117.479 124.1023 116.2398 119.6573 119.1827 119.1549 121.6623 124.131 115.0968 120.7722 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 12 12 30 30 31 31 17 17 15 15 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 20 20 21 21 4 4 4 22 22 22 23 23 23 5 5 10 10 5 5 9 9 6 6 24 24 25 25 7 7 12 12 7 7 11 11 10 10 27 27 11 11 15 15 11 11 14 14 1 1 13 13 14 14 29 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 12 12 14 14 12 12 12 12 15 15 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 2 10 13 16 1 10 1 10 13 28 16 32 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 10 9 10 9 10 9 24 25 9 24 25 9 24 25 8 26 8 26 11 12 11 12 7 26 7 26 7 26 13 27 13 27 1 2 1 2 14 15 14 15 1 16 1 16 3 28 3 28 17 29 17 29 3 32 3 176.9874 -1.3285 -1.5824 179.3026 -1.9931 176.3847 -174.6879 3.6899 0.0432 179.7742 0.0762 -179.9937 47.5483 -74.0666 170.058 169.9656 48.3506 -67.5248 -72.9341 165.451 49.5756 -61.3424 176.4276 58.8789 176.7527 54.5227 -63.0259 59.2693 -62.9607 179.4906 -16.8819 165.7772 104.6532 -72.6878 -139.9958 42.6633 42.9412 -79.2235 165.0586 165.5495 43.3848 -72.3331 -77.107 160.7282 45.0104 -0.8496 -177.191 176.3448 0.0034 41.8675 -136.1642 -135.4302 46.5381 -12.6621 163.7799 109.8019 -73.7561 -135.4787 40.9633 178.7116 0.3714 -3.1323 178.5274 -178.2101 3.5515 3.6728 -174.5656 0.5468 -178.5608 178.905 -0.2025 1.9917 -178.8688 -178.8479 0.2916 178.8728 -0.8495 -0.23 -179.9523 178.9685 -0.8971 -0.1868 179.9476 0.0004 -179.9258 179.8625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.16989999999993 AuxInfo=1/0/N:6,8,4,9,5,16,17,11,15,7,13,10,14,12,2,3,1/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:32N2NN2CCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s7;s10;s1s2s10;s11;s1s13;s3s13;s14;s3s16;s4;s4;s5;s5;s6;s6;s8;s8;s9;s11;s15;s16;s2;s2;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335281 0.000000 4.212090 6.354626 0.000000 5.946133 4.552109 8.372060 0.000000 4.663933 3.748691 6.858604 1.535538 0.000000 6.625090 5.213223 8.830590 1.534063 2.527980 0.000000 3.805096 2.908409 6.207008 2.523516 1.505883 2.865868 0.000000 6.003785 4.506226 8.437041 2.530859 2.991841 1.536558 2.500370 0.000000 4.577356 3.369080 7.023227 2.862179 2.507069 2.529109 1.341090 1.498453 0.000000 2.474002 2.470800 4.859891 3.850420 2.518753 4.335716 1.478144 3.864862 2.460951 0.000000 2.841892 3.695784 3.744558 4.723596 3.279260 5.107392 2.490007 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0.81403 0.76302 0.54112 0.88538 0.95840 0.75233 0.19075 0.20167 0.22369 1.17435 0.81400 0.75489 0.51501 0.91367 0.95422 0.76494 0.00284 0.12405 0.23754 1.17442 0.81416 0.76606 0.50760 0.96420 0.86481 0.75805 0.15887 0.10616 0.23172 0.51508 0.27016 0.51481 0.28452 0.51048 0.26363 0.51289 0.25337 0.51578 0.27199 0.51385 0.27698 0.51011 0.27920 0.51164 0.26930 0.51847 0.23826 0.51617 0.22561 0.51797 0.23556 0.51272 0.22811 0.49401 0.18858 0.49829 0.18596 0.51631 0.24215 -5.9956 1.4072 0.3996 6.1715 -102.4210 -95.4676 -101.4475 5.2575 -0.8184 0.7949 -2.6423 4.3111 -1.6688 5.2575 -0.8184 0.7949 -35.1455 25.3408 -7.1649 -20.9036 55.1423 -7.5781 -1.3570 -2.9324 0.9932 1.7849 -5395.6638 -788.8121 -404.9213 255.7078 -19.8891 -23.3167 35.0037 -14.6706 43.6225 -1140.1734 -989.6651 -237.4045 22.6204 -12.8157 4.2363 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 0 210.16989999999993 AuxInfo=1/0/N:6,8,4,9,5,16,17,11,15,7,13,10,14,12,2,3,1/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:32N2NN2CCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s7;s10;s1s2s10;s11;s1s13;s3s13;s14;s3s16;s4;s4;s5;s5;s6;s6;s8;s8;s9;s11;s15;s16;s2;s2;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315771 0.000000 4.255528 6.386725 0.000000 6.263780 5.096218 8.248037 0.000000 4.982401 4.274836 6.703334 1.545166 0.000000 6.744799 5.407684 8.889137 1.544194 2.541771 0.000000 3.857760 2.981782 6.269468 2.561981 1.531298 2.920861 0.000000 5.980788 4.385450 8.692945 2.537187 3.015429 1.546119 2.557411 0.000000 4.475280 3.067409 7.311756 2.866434 2.523526 2.550975 1.369818 1.518089 0.000000 2.492978 2.474604 4.924193 3.919345 2.578831 4.401806 1.495112 3.936107 2.509895 0.000000 2.846285 3.704761 3.774817 4.570694 3.049946 5.155296 2.516416 4.976178 3.663917 1.397023 0.000000 1.355127 1.380979 5.054757 5.007031 3.837577 5.438864 2.603113 4.656576 3.168442 1.469319 2.434308 0.000000 2.472270 4.174408 2.457041 5.969512 4.441348 6.573749 3.840573 6.291546 4.890190 2.467426 1.432033 2.795739 0.000000 1.379729 3.585233 2.876002 6.668657 5.222140 7.225716 4.327908 6.673383 5.173771 2.833140 2.462052 2.350687 1.444936 0.000000 3.748681 5.599941 1.350781 6.939244 5.398211 7.577179 5.043899 7.463423 6.138129 3.797203 2.527823 4.223090 1.430350 2.467982 0.000000 2.438057 4.753182 2.461109 8.077471 6.612137 8.649289 5.757054 8.080869 6.573934 4.262277 3.756041 3.665977 2.457489 1.429921 2.782016 0.000000 3.702822 5.996239 1.386741 8.717430 7.191303 9.332578 6.531837 8.930794 7.462823 5.069263 4.211185 4.790314 2.779427 2.439764 2.332238 1.398939 0.000000 7.116688 6.111945 8.681995 1.106286 2.183309 2.193659 3.504495 3.504421 3.931366 4.747320 5.169547 5.923018 6.547514 7.386293 7.359208 8.760570 9.277885 0.000000 6.307117 4.872636 8.700862 1.108573 2.181187 2.177522 2.916359 2.763545 3.100063 4.200696 5.045285 5.030426 6.370783 6.881461 7.445178 8.280024 9.037043 1.779962 0.000000 5.378458 5.039646 6.401531 2.178434 1.110684 2.895531 2.168115 3.580063 3.140393 2.944386 2.953392 4.371720 4.332772 5.360893 5.055583 6.692098 7.078315 2.438176 3.083468 0.000000 4.840615 4.325555 6.428866 2.191720 1.107259 3.500177 2.165658 3.950445 3.333196 2.727564 3.045623 3.830841 4.273426 5.020000 5.181529 6.345428 6.895856 2.577688 2.459832 1.769260 0.000000 7.766554 6.274681 9.982325 2.195267 3.508221 1.106083 3.977234 2.188745 3.488612 5.469336 6.248307 6.439112 7.668298 8.300568 8.665543 9.727544 10.428019 2.511893 2.545309 3.860528 4.356036 0.000000 6.957232 5.912523 8.647376 2.175366 2.764148 1.108089 3.181167 2.180783 2.941223 4.537996 5.050603 5.729509 6.459956 7.264753 7.320953 8.655613 9.210823 2.541456 3.089658 2.678481 3.814003 1.780047 0.000000 6.333914 4.428195 9.411441 2.946385 3.647049 2.189656 3.204299 1.111998 2.158242 4.520574 5.701721 4.994821 6.967382 7.190633 8.218500 8.585778 9.540542 3.903382 2.746424 4.404536 4.403307 2.429646 3.082484 0.000000 6.508647 4.987036 9.139895 3.489192 3.912980 2.192412 3.333646 1.108252 2.151832 4.575961 5.545263 5.249834 6.808111 7.178930 7.936327 8.545652 9.377530 4.348501 3.825042 4.275460 4.921183 2.616081 2.432750 1.765863 0.000000 4.141726 2.674858 7.297278 3.961411 3.522866 3.531406 2.134289 2.232851 1.099701 2.721786 3.928039 2.944465 4.939262 4.975839 6.239315 6.297707 7.286448 5.030786 4.109835 4.074070 4.239179 4.387237 3.846468 2.667607 2.469827 0.000000 3.942451 4.621143 4.116423 4.278714 2.783760 4.877759 2.730525 5.002200 3.915550 2.162743 1.096285 3.444715 2.182095 3.455385 2.768671 4.634809 4.844396 4.689834 4.943997 2.310997 2.870137 5.948598 4.600759 5.840511 5.548021 4.382660 0.000000 4.654423 6.274584 2.084240 6.788014 5.288368 7.433070 5.192949 7.524281 6.333381 4.174517 2.785355 4.904159 2.192769 3.468055 1.098692 3.880406 3.317499 7.065230 7.413283 4.744709 5.110156 8.493996 7.060141 8.358253 7.983075 6.576350 2.574366 0.000000 2.670963 4.863721 3.448039 8.750805 7.347146 9.290032 6.379311 8.586805 7.069578 4.908144 4.639173 4.019429 3.452168 2.182671 3.875284 1.093537 2.181482 9.499446 8.852175 7.539037 7.073847 10.344948 9.376983 8.991507 9.036220 6.672883 5.593983 4.973453 0.000000 2.456053 1.017993 6.704164 6.057353 5.265182 6.366574 3.999046 5.276400 4.020880 3.381538 4.487927 2.058075 4.706763 3.831495 6.091061 4.769377 6.110003 7.069112 5.748639 6.037175 5.236670 7.189643 6.902804 5.206751 5.824073 3.502516 5.475482 6.878259 4.648279 0.000000 3.252421 1.016439 7.131994 4.410183 3.855930 4.648528 2.634716 3.584348 2.460109 2.680869 4.050428 2.095061 4.795775 4.430030 6.221057 5.679589 6.866166 5.464206 4.088125 4.739522 4.016813 5.430858 5.277341 3.488207 4.258265 2.216269 4.805646 6.771409 5.855421 1.771983 0.000000 4.605600 6.920324 2.100439 9.807291 8.281017 10.426109 7.617733 10.001979 8.524623 6.147473 5.305840 5.780253 3.873952 3.442733 3.299437 2.173770 1.095488 10.358545 10.111315 8.160414 7.959183 11.521843 10.297802 10.597646 10.429710 8.302236 5.913792 4.177409 2.533450 6.930911 7.829413 0.000000 1.1731695 0.2452387 0.2126968 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= 197 197 197 197 198 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7901 LenP2D= 26246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.97D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 197 197 197 198 198 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -705.528193880039 -705.602743081391 -0.074549201352 -705.768236769197 -0.165493687806 -705.768580215060 -0.000343445863 -705.792146056972 -0.023565841912 -705.793552475768 -0.001406418796 -705.793654861397 -0.000102385629 -705.793666697005 -0.000011835607 -705.793669218185 -0.000002521180 -705.793612438596 0.000056779589 -705.793612515390 -0.000000076794 -705.793612677801 -0.000000162411 -705.793612855458 -0.000000177657 -705.793612870711 -0.000000015253 -705.793612871307 -0.000000000596 -705.793612871397 -0.000000000090 -705.793612871433 -0.000000000036 -705.793612871427 0.000000000006 -705.793612871 18 7.026945709215e+02 -3.880133397719e+03 1.351808313789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.35886734e+00 5.53624290e-01 1.57230654e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002585387 0.002495510 -0.002105391 0.002622619 -0.006626601 0.007451089 0.017065691 -0.002837237 0.000621091 -0.003866723 -0.000700909 0.006793916 -0.004664282 -0.001442081 0.009459330 -0.005876203 -0.002974607 0.000164342 0.011013137 0.001516206 0.008815749 -0.010595663 -0.002322004 -0.004999035 -0.010764641 0.000590406 -0.013972824 -0.004948380 0.012101390 -0.005054829 0.011507680 -0.008740610 0.002491847 0.008509546 0.005401574 -0.002696408 0.003091797 -0.010966454 0.000697392 -0.000962177 0.012043231 0.000555478 -0.010409449 0.001743473 -0.000528468 -0.010833097 0.010213381 -0.000863885 0.009872720 -0.015503449 0.001275682 -0.000195996 -0.000180058 0.000794987 0.000012962 0.001645067 -0.001420880 0.000324074 0.000163316 0.000968786 0.001173155 -0.000167781 -0.000309258 -0.001009731 0.000190502 -0.000258461 0.001442402 -0.000241498 0.000479733 -0.001133293 0.000031946 -0.000871920 0.000093263 0.001158082 -0.000289520 0.006358801 0.002015744 -0.002843483 -0.002020985 -0.002477749 -0.000241340 -0.000052391 -0.000997254 0.000110520 0.000843605 0.002615354 -0.000112734 0.008132614 0.005503235 -0.001613401 -0.011380832 -0.004459204 -0.002379275 -0.000764839 0.001209075 -0.000118828 0.017065691 0.005691859 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -705.800848705472 -705.801056274243 -0.000207568771 -705.801052697774 0.000003576469 -705.801058126132 -0.000005428358 -705.800992600662 0.000065525469 -705.800992480038 0.000000120624 -705.800992778979 -0.000000298941 -705.800992842075 -0.000000063096 -705.800992863402 -0.000000021326 -705.800992864005 -0.000000000604 -705.800992864016 -0.000000000011 -705.800992864042 -0.000000000026 -705.800992864 12 7.022332813123e+02 -3.862034531004e+03 1.343008502880e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.016917 -13.988521 -13.987786 -9.988654 -9.945658 -9.931608 -9.931150 -9.925799 -9.925713 -9.924142 -9.918020 -9.911739 -9.909425 -9.908853 -9.902858 -9.902124 -9.902030 -0.890567 -0.853475 -0.818080 -0.776984 -0.741710 -0.709976 -0.695208 -0.682255 -0.662219 -0.597593 -0.586605 -0.569509 -0.554614 -0.543323 -0.505755 -0.489681 -0.479850 -0.461355 -0.447151 -0.428331 -0.419966 -0.405027 -0.392035 -0.389238 -0.383341 -0.381354 -0.367638 -0.364344 -0.356275 -0.349195 -0.343578 -0.335940 -0.319163 -0.295163 -0.289015 -0.286729 -0.276234 -0.274799 -0.239288 -0.209834 -0.204255 -0.193881 -0.191586 -0.084003 -0.054803 -0.023604 -0.017489 0.045893 0.061857 0.081077 0.086349 0.098086 0.100738 0.115155 0.121926 0.124595 0.128402 0.136895 0.143118 0.145531 0.149482 0.156631 0.158947 0.168693 0.177925 0.182182 0.185053 0.193335 0.198413 0.206314 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22.778185 31.483349 31.528025 31.578940 22.045406 22.045586 22.046826 15.956353 15.954078 15.954251 15.953722 15.955888 15.955116 15.953053 15.952071 15.955332 15.957679 15.956961 15.958230 15.958348 15.953595 1.827375 1.829285 1.939043 1.446714 1.577513 1.782771 1.601038 1.436525 1.654868 1.572347 1.713948 1.443890 1.447390 1.460366 1.398621 1.529361 1.353745 1.063867 1.399064 1.300044 1.409813 1.204230 1.044481 1.190227 1.313897 1.303169 1.307653 1.479506 1.254166 1.102678 1.245139 1.211853 1.465642 1.120037 1.338158 1.290409 1.320247 1.334826 1.218612 1.744251 1.454615 1.832927 1.639829 1.517797 1.653975 1.535934 1.570206 1.884200 1.251768 1.219801 1.195201 1.054080 1.090685 1.263983 1.331891 1.616413 1.321312 1.150141 1.250627 1.255539 1.405428 1.257563 1.366021 1.378381 1.264263 1.635939 1.538374 1.182079 1.423527 1.318623 1.329916 1.340486 1.293325 1.485208 1.215829 1.748319 1.255124 1.405490 1.294832 1.347673 1.476392 1.453895 1.677835 1.634960 1.591175 1.653360 1.497310 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17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.052539 -0.600257 -0.009772 -0.417158 -0.529204 -0.413299 0.206841 -0.429510 -0.348513 0.208463 -0.448811 -0.057063 0.385631 0.003506 -0.504755 -0.255524 -0.346061 0.214755 0.200669 0.225884 0.233740 0.212231 0.209166 0.210696 0.219057 0.243271 0.258221 0.246470 0.259170 0.317402 0.315753 0.241541 0.00000 -9.93161 -9.93115 -9.92580 -9.92571 -9.92414 -9.91802 -9.91174 -9.90943 -9.90885 -9.90286 -9.90212 -9.90203 -0.89057 -0.85348 -0.81808 -0.77698 -0.74171 -0.70998 -0.69521 -0.68226 -0.66222 -0.59759 -0.58661 -0.56951 -0.55461 -0.54332 -0.50575 -0.48968 -0.47985 -0.46135 -0.44715 -0.42833 -0.41997 -0.40503 -0.39203 -0.38924 -0.38334 -0.38135 -0.36764 -0.36434 -0.35628 -0.34919 -0.34358 -0.33594 -0.31916 -0.29516 -0.28902 -0.28673 -0.27623 -0.27480 -0.23929 -0.20983 -0.20425 -0.19388 -0.19159 -0.08400 -0.05480 -0.02360 -0.01749 0.04589 0.06186 0.08108 0.08635 0.09809 0.10074 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22.69284 22.71488 22.73937 22.77819 31.48335 31.52803 31.57894 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.01692 -13.98852 -13.98779 -9.98865 -9.94566 -9.93161 -9.93115 -9.92580 -9.92571 -9.92414 -9.91802 -9.91174 -9.90943 -9.90885 -9.90286 -9.90212 -9.90203 -0.89057 -0.85348 -0.81808 -0.77698 -0.74171 -0.70998 -0.69521 -0.68226 -0.66222 -0.59759 -0.58661 -0.56951 -0.55461 -0.54332 -0.50575 -0.48968 -0.47985 -0.46135 -0.44715 -0.42833 -0.41997 -0.40503 -0.39203 -0.38924 -0.38334 -0.38135 -0.36764 -0.36434 -0.35628 -0.34919 -0.34358 -0.33594 -0.31916 -0.29516 -0.28902 -0.28673 -0.27623 -0.27480 -0.23929 -0.20983 -0.20425 -0.19388 -0.19159 -0.08400 -0.05480 -0.02360 -0.01749 0.04589 0.06186 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.15966 0.83040 0.87626 0.75283 0.93528 1.09249 0.92343 -0.09163 0.27340 0.30475 1.15906 0.83129 0.81853 0.75634 0.99429 0.98198 1.17634 0.17718 0.23236 0.50702 1.15980 0.83032 0.89235 0.74583 1.02505 1.02977 0.85588 0.04987 0.15686 0.27177 1.17429 0.81425 0.72145 0.63386 0.85360 0.91864 0.88423 0.08426 0.21218 0.12706 1.17427 0.81416 0.72235 0.66162 0.87972 0.90775 0.88477 0.10675 0.18217 0.18657 1.17429 0.81428 0.72284 0.62795 0.90982 0.89117 0.85522 0.19203 0.16096 0.05868 1.17440 0.81387 0.74734 0.45199 0.89007 0.79922 0.88462 -0.11080 0.16619 -0.09350 1.17427 0.81424 0.72319 0.64674 0.86950 0.89652 0.90543 0.09827 0.16192 0.15086 1.17441 0.81403 0.74207 0.60172 0.89483 0.79732 0.89703 0.07198 0.25442 0.16487 1.17431 0.81388 0.74780 0.45732 0.91203 0.88698 0.81242 -0.13364 -0.08154 0.21013 1.17437 0.81386 0.74946 0.61310 0.92495 0.91911 0.77000 0.01909 0.20996 0.22446 1.17444 0.81395 0.77301 0.33353 0.88142 0.87371 0.77997 0.08410 0.13443 0.18699 1.17428 0.81385 0.75147 0.40987 0.92075 0.90075 0.81201 -0.15108 -0.17515 0.17121 1.17439 0.81387 0.76777 0.37626 0.92611 0.87083 0.78142 -0.08119 0.14798 0.20489 1.17440 0.81403 0.76241 0.54777 0.87970 0.92993 0.77631 0.18852 0.20491 0.22438 1.17437 0.81402 0.75341 0.52962 0.91091 0.92348 0.78704 0.00880 0.13176 0.22857 1.17444 0.81417 0.76697 0.51165 0.96049 0.84957 0.76635 0.15896 0.12267 0.21880 0.51450 0.27500 0.51343 0.28199 0.51159 0.27631 0.51183 0.25414 0.51514 0.27187 0.51341 0.28004 0.50958 0.27945 0.51164 0.26554 0.51565 0.23123 0.51530 0.24680 0.51719 0.23738 0.51125 0.23397 0.48780 0.18680 0.48932 0.17202 0.51677 0.24374 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 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.056863 -0.634399 -0.017506 -0.423816 -0.520138 -0.407256 0.276595 -0.440925 -0.412699 0.200290 -0.418351 -0.035539 0.372037 0.017688 -0.502364 -0.261987 -0.344068 0.210501 0.204579 0.212102 0.234025 0.212993 0.206553 0.210968 0.222811 0.253116 0.237895 0.245428 0.254781 0.325401 0.338661 0.239488 0.00000 -2.41689371e+00 5.80896670e-01 -1.20717207e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1431 1.4765 -0.3068 6.3255 -101.9866 -95.7041 -101.6523 5.2555 -2.1838 -2.7285 -2.2056 4.0769 -1.8713 5.2555 -2.1838 -2.7285 -38.6398 20.4522 -9.1542 -20.7832 49.5715 -26.4217 -4.2312 -1.0325 -8.9161 10.3170 -5450.7273 -801.6606 -463.5253 218.8876 -139.6230 -30.5645 125.4936 -51.9458 175.6753 -1157.8727 -1028.8432 -228.6609 75.6099 -24.3411 -4.0792 0 -705.8009929 7.349E-9 4.953E-5 -1.6398213,3.0310749,-1.3912536,3.9073269,-1.6235745,-2.0285399 C01 [X(C14H15N3)] -2.4168937 0.5808967 -0.1207172 @ -0.000009199 0.000007300 -0.000017846 0.000091141 -0.000056278 0.000025512 -0.000015974 0.000023163 0.000020835 0.000048501 0.000010023 0.000009301 0.000023969 0.000024619 -0.000017552 0.000007372 0.000002889 -0.000011657 -0.000206532 0.000057635 -0.000024370 0.000068549 0.000025580 -0.000007768 0.000087427 0.000000246 0.000060833 0.000168406 -0.000175573 0.000072454 -0.000140717 0.000091366 -0.000050915 -0.000046180 0.000124182 -0.000041673 0.000076029 0.000050042 -0.000001615 -0.000028108 -0.000041664 0.000097003 0.000001679 -0.000041787 -0.000074809 -0.000008587 -0.000020019 -0.000059062 -0.000019505 0.000011205 0.000032472 -0.000018691 -0.000000422 0.000005575 -0.000013201 -0.000015718 0.000005099 0.000004590 -0.000020953 0.000008869 0.000004839 -0.000010261 -0.000011622 -0.000012852 -0.000000935 0.000007206 -0.000011889 0.000007321 0.000009455 0.000004022 -0.000014506 -0.000012324 -0.000027034 -0.000022404 -0.000003112 -0.000004281 0.000010018 -0.000002552 0.000000292 -0.000010055 -0.000001676 0.000003090 0.000008730 0.000018548 0.000003982 -0.000005735 -0.000004940 -0.000037793 0.000003200 -0.000014073 0.000008435 -0.000009777 -0.000006337 -0.000001780 -0.000011433 -0.000009261 210.16989999999993 AuxInfo=1/0/N:6,8,4,9,5,16,17,11,15,7,13,10,14,12,2,3,1/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:32N2NN2CCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s7;s10;s1s2s10;s11;s1s13;s3s13;s14;s3s16;s4;s4;s5;s5;s6;s6;s8;s8;s9;s11;s15;s16;s2;s2;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000296548 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H15N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 210.16989999999993 0 1 AuxInfo=1/0/N:6,8,4,9,5,16,17,11,15,7,13,10,14,12,2,3,1/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:32N2NN2CCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s7;s10;s1s2s10;s11;s1s13;s3s13;s14;s3s16;s4;s4;s5;s5;s6;s6;s8;s8;s9;s11;s15;s16;s2;s2;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15751.inp" -scrdir="/scratch/" chk=000296548-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 000296548 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000199 0.000065 0.023322 0.008011 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.207852e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1110.9917540703 200 468 200 60 60 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 32 32 32 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 0 210.16989999999993 AuxInfo=1/0/N:6,8,4,9,5,16,17,11,15,7,13,10,14,12,2,3,1/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:32N2NN2CCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s7;s10;s1s2s10;s11;s1s13;s3s13;s14;s3s16;s4;s4;s5;s5;s6;s6;s8;s8;s9;s11;s15;s16;s2;s2;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315771 0.000000 4.255528 6.386725 0.000000 6.263781 5.096218 8.248037 0.000000 4.982401 4.274836 6.703333 1.545167 0.000000 6.744800 5.407683 8.889137 1.544194 2.541771 0.000000 3.857760 2.981781 6.269467 2.561981 1.531297 2.920861 0.000000 5.980788 4.385449 8.692945 2.537188 3.015429 1.546119 2.557411 0.000000 4.475280 3.067408 7.311756 2.866434 2.523526 2.550975 1.369818 1.518088 0.000000 2.492979 2.474604 4.924193 3.919345 2.578831 4.401806 1.495111 3.936106 2.509895 0.000000 2.846285 3.704760 3.774817 4.570695 3.049946 5.155296 2.516416 4.976178 3.663917 1.397023 0.000000 1.355127 1.380979 5.054757 5.007032 3.837577 5.438864 2.603113 4.656576 3.168442 1.469320 2.434308 0.000000 2.472270 4.174407 2.457041 5.969512 4.441348 6.573749 3.840572 6.291545 4.890190 2.467426 1.432032 2.795739 0.000000 1.379729 3.585233 2.876002 6.668658 5.222140 7.225716 4.327908 6.673382 5.173771 2.833140 2.462052 2.350687 1.444936 0.000000 3.748682 5.599941 1.350780 6.939245 5.398211 7.577180 5.043899 7.463423 6.138130 3.797204 2.527824 4.223090 1.430351 2.467982 0.000000 2.438057 4.753182 2.461110 8.077471 6.612136 8.649289 5.757053 8.080868 6.573933 4.262277 3.756040 3.665977 2.457488 1.429921 2.782016 0.000000 3.702822 5.996238 1.386741 8.717430 7.191303 9.332577 6.531836 8.930794 7.462822 5.069263 4.211185 4.790314 2.779427 2.439764 2.332238 1.398939 0.000000 7.116689 6.111945 8.681995 1.106286 2.183309 2.193659 3.504495 3.504422 3.931366 4.747321 5.169548 5.923019 6.547515 7.386294 7.359208 8.760570 9.277885 0.000000 6.307117 4.872636 8.700862 1.108574 2.181187 2.177523 2.916358 2.763545 3.100063 4.200696 5.045285 5.030426 6.370782 6.881460 7.445179 8.280023 9.037043 1.779962 0.000000 5.378458 5.039645 6.401531 2.178434 1.110684 2.895530 2.168115 3.580063 3.140392 2.944386 2.953392 4.371721 4.332772 5.360893 5.055584 6.692098 7.078315 2.438176 3.083468 0.000000 4.840615 4.325554 6.428866 2.191720 1.107260 3.500177 2.165659 3.950446 3.333196 2.727565 3.045623 3.830842 4.273426 5.020000 5.181530 6.345428 6.895855 2.577689 2.459832 1.769261 0.000000 7.766555 6.274681 9.982325 2.195267 3.508221 1.106083 3.977234 2.188745 3.488612 5.469336 6.248308 6.439112 7.668298 8.300569 8.665543 9.727544 10.428019 2.511893 2.545309 3.860528 4.356037 0.000000 6.957232 5.912523 8.647376 2.175366 2.764148 1.108089 3.181168 2.180783 2.941223 4.537995 5.050603 5.729509 6.459956 7.264753 7.320954 8.655613 9.210822 2.541457 3.089658 2.678481 3.814004 1.780048 0.000000 6.333914 4.428195 9.411441 2.946385 3.647050 2.189656 3.204299 1.111998 2.158242 4.520574 5.701721 4.994822 6.967382 7.190633 8.218501 8.585778 9.540542 3.903382 2.746424 4.404535 4.403307 2.429645 3.082484 0.000000 6.508647 4.987036 9.139895 3.489192 3.912980 2.192412 3.333646 1.108252 2.151832 4.575961 5.545263 5.249834 6.808111 7.178930 7.936328 8.545652 9.377530 4.348502 3.825043 4.275460 4.921184 2.616081 2.432750 1.765863 0.000000 4.141726 2.674858 7.297278 3.961412 3.522865 3.531406 2.134289 2.232850 1.099701 2.721786 3.928039 2.944465 4.939262 4.975839 6.239316 6.297707 7.286448 5.030787 4.109835 4.074070 4.239180 4.387237 3.846468 2.667607 2.469827 0.000000 3.942451 4.621143 4.116423 4.278715 2.783760 4.877759 2.730525 5.002200 3.915550 2.162744 1.096286 3.444716 2.182095 3.455385 2.768671 4.634809 4.844396 4.689835 4.943998 2.310997 2.870137 5.948598 4.600759 5.840511 5.548022 4.382660 0.000000 4.654423 6.274584 2.084239 6.788014 5.288368 7.433070 5.192948 7.524280 6.333381 4.174517 2.785355 4.904159 2.192769 3.468055 1.098692 3.880406 3.317498 7.065231 7.413283 4.744709 5.110155 8.493996 7.060141 8.358253 7.983075 6.576350 2.574365 0.000000 2.670963 4.863721 3.448040 8.750806 7.347146 9.290033 6.379312 8.586805 7.069578 4.908144 4.639173 4.019429 3.452168 2.182672 3.875285 1.093538 2.181482 9.499446 8.852175 7.539038 7.073848 10.344949 9.376983 8.991508 9.036220 6.672883 5.593984 4.973453 0.000000 2.456053 1.017993 6.704164 6.057354 5.265182 6.366573 3.999046 5.276398 4.020879 3.381538 4.487927 2.058074 4.706762 3.831495 6.091061 4.769377 6.110003 7.069112 5.748638 6.037175 5.236670 7.189643 6.902803 5.206751 5.824072 3.502515 5.475482 6.878258 4.648279 0.000000 3.252421 1.016439 7.131994 4.410184 3.855930 4.648528 2.634716 3.584347 2.460109 2.680870 4.050428 2.095061 4.795775 4.430031 6.221057 5.679589 6.866166 5.464206 4.088125 4.739522 4.016814 5.430858 5.277341 3.488208 4.258265 2.216269 4.805647 6.771409 5.855422 1.771983 0.000000 4.605601 6.920324 2.100439 9.807292 8.281018 10.426110 7.617733 10.001979 8.524623 6.147473 5.305840 5.780254 3.873952 3.442734 3.299436 2.173771 1.095489 10.358546 10.111315 8.160414 7.959183 11.521844 10.297802 10.597647 10.429711 8.302237 5.913792 4.177409 2.533451 6.930912 7.829414 0.000000 C14H15N3 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 0 210.16989999999993 AuxInfo=1/0/N:6,8,4,9,5,16,17,11,15,7,13,10,14,12,2,3,1/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:32N2NN2CCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s7;s10;s1s2s10;s11;s1s13;s3s13;s14;s3s16;s4;s4;s5;s5;s6;s6;s8;s8;s9;s11;s15;s16;s2;s2;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1731694 0.2452387 0.2126968 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= 8778 NPrTT= 44953 LenC2= 7901 LenP2D= 26246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.97D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 198 198 198 198 198 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -705.549149206584 -705.615292637842 -0.066143431258 -705.766824562567 -0.151531924726 -705.772723732032 -0.005899169465 -705.799353160623 -0.026629428590 -705.800729772446 -0.001376611823 -705.800809089167 -0.000079316721 -705.800825909922 -0.000016820755 -705.800828831432 -0.000002921510 -705.800898220022 -0.000069388590 -705.800898281156 -0.000000061134 -705.800898425770 -0.000000144614 -705.800898526033 -0.000000100263 -705.800898545107 -0.000000019074 -705.800898545796 -0.000000000688 -705.800898545825 -0.000000000030 -705.800898545833 -0.000000000008 -705.800898545837 -0.000000000005 -705.800898546 18 7.022337654636e+02 -3.862035281069e+03 1.343008862990e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084747. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.48D-15 1.01D-09 XBig12= 7.92D+02 1.74D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.48D-15 1.01D-09 XBig12= 1.92D+02 1.93D+00. 96 vectors produced by pass 2 Test12= 8.48D-15 1.01D-09 XBig12= 1.01D+00 9.57D-02. 96 vectors produced by pass 3 Test12= 8.48D-15 1.01D-09 XBig12= 8.15D-04 2.55D-03. 65 vectors produced by pass 4 Test12= 8.48D-15 1.01D-09 XBig12= 2.03D-07 5.59D-05. 7 vectors produced by pass 5 Test12= 8.48D-15 1.01D-09 XBig12= 1.31D-11 2.71D-07. 2 vectors produced by pass 6 Test12= 8.48D-15 1.01D-09 XBig12= 2.33D-15 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 458 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.196 -25.563 170.042 3.331 1.746 95.256 543.261 -106.367 382.632 8.218 8.705 160.092 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2019.300S 2018-04-22T12:44:24.000+02:00 -14.01692 -13.98852 -13.98778 -9.98865 -9.94565 -9.93160 -9.93114 -9.92579 -9.92570 -9.92414 -9.91801 -9.91173 -9.90941 -9.90885 -9.90285 -9.90212 -9.90202 -0.89057 -0.85347 -0.81808 -0.77698 -0.74171 -0.70997 -0.69521 -0.68226 -0.66222 -0.59759 -0.58660 -0.56951 -0.55461 -0.54332 -0.50575 -0.48968 -0.47985 -0.46135 -0.44715 -0.42832 -0.41996 -0.40502 -0.39203 -0.38924 -0.38334 -0.38135 -0.36764 -0.36434 -0.35627 -0.34920 -0.34358 -0.33594 -0.31916 -0.29516 -0.28902 -0.28673 -0.27623 -0.27480 -0.23929 -0.20983 -0.20425 -0.19388 -0.19158 -0.08399 -0.05480 -0.02360 -0.01748 0.04589 0.06187 0.08108 0.08636 0.09809 0.10074 0.11516 0.12194 0.12461 0.12842 0.13691 0.14314 0.14554 0.14949 0.15664 0.15896 0.16871 0.17794 0.18218 0.18505 0.19334 0.19841 0.20631 0.21332 0.21924 0.23070 0.23942 0.24669 0.25344 0.25615 0.26545 0.27531 0.27882 0.28597 0.28995 0.29904 0.29942 0.30794 0.32205 0.32330 0.32751 0.33454 0.34831 0.35573 0.36429 0.36897 0.37380 0.37770 0.38849 0.39035 0.39871 0.40171 0.40380 0.40845 0.42555 0.42668 0.44533 0.44774 0.45736 0.46456 0.46965 0.48290 0.49913 0.50710 0.51356 0.52936 0.53264 0.54384 0.56156 0.57393 0.58260 0.59493 0.61971 0.63176 0.64142 0.64272 0.65281 0.65783 0.69313 0.70868 0.71813 0.74466 0.76241 0.77738 0.81160 0.84279 0.86662 0.87964 0.89127 0.92087 0.93898 0.94477 0.96467 0.97108 0.98403 0.99949 1.00370 1.02452 1.05990 1.06970 1.07966 1.10157 1.11427 1.12328 1.14935 1.15669 1.17576 1.19939 1.22443 1.23042 1.25947 1.29554 1.33989 1.38992 1.39702 1.41418 1.43688 1.49293 1.52457 22.30623 22.45551 22.52326 22.53442 22.58589 22.60588 22.61187 22.62246 22.64864 22.66770 22.69285 22.71489 22.73938 22.77819 31.48335 31.52803 31.57894 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 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.056884 -0.634445 -0.017536 -0.423826 -0.520093 -0.407211 0.276730 -0.440888 -0.412672 0.200136 -0.418270 -0.035530 0.371910 0.017915 -0.502262 -0.262057 -0.344057 0.210502 0.204531 0.212059 0.234003 0.212974 0.206516 0.210939 0.222800 0.253125 0.237865 0.245389 0.254776 0.325410 0.338658 0.239492 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 N N N C C C C C C C C C C C C C C -0.056884 0.029624 -0.017536 -0.008793 -0.074030 0.012279 0.276730 -0.007148 -0.159547 0.200136 -0.180405 -0.035530 0.371910 0.017915 -0.256873 -0.007281 -0.104565 0.00000 -2.41108245e+00 5.76495971e-01 2.19203154e-01 2.85195638e+02 -2.55632540e+01 1.70042313e+02 3.33132120e+00 1.74585937e+00 9.52558241e+01 -20.0513 -8.0060 -5.0346 -0.0009 -0.0008 0.0002 30.5536 50.0248 79.6128 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 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 29.4698 50.0211 79.6032 123.3835 129.7080 183.3037 236.7741 251.1833 276.5458 304.4744 318.8873 335.4607 406.5962 441.5262 455.5802 460.1705 473.9558 478.8389 512.9096 549.0987 576.8644 589.2835 597.4501 630.9707 704.6204 734.6924 746.1162 791.3107 797.4090 811.6566 834.9228 845.4900 857.5056 889.4967 892.8914 913.5094 926.9713 932.4115 941.8079 967.0004 984.4520 1011.2719 1059.1526 1072.6274 1077.5882 1105.0566 1133.7374 1166.3359 1172.4694 1201.6644 1230.7413 1241.9780 1252.1818 1270.3768 1310.8806 1314.4627 1327.3461 1336.2256 1339.5526 1345.3016 1350.1572 1361.9276 1397.5961 1413.6233 1452.5792 1456.3930 1458.5062 1469.0085 1471.5956 1475.2703 1523.6124 1563.4532 1599.2864 1610.7948 1650.1756 2946.3396 2956.8695 2979.4410 2981.6606 3008.0310 3020.9245 3042.5489 3050.8038 3096.2247 3097.3942 3132.4138 3138.6230 3172.3655 3534.0379 3690.4234 3.3721 3.9521 3.4177 5.4853 2.9516 3.1682 4.8777 2.5982 5.1880 3.1249 2.2413 3.8604 2.8576 4.7775 2.1302 2.5909 1.4080 2.9810 4.0784 2.8377 2.2972 1.9079 4.4954 6.9707 3.5996 4.2791 5.4451 4.0526 3.8031 1.4045 1.4544 3.0226 1.5169 4.4658 1.4653 2.3875 1.9903 1.5035 1.7191 1.4166 2.9087 2.1843 2.1325 1.8291 1.8510 1.4947 1.1624 2.0996 1.5184 2.0763 2.1474 1.3605 1.7227 1.2537 1.3356 2.0701 2.3236 1.4036 1.8639 1.8314 2.5202 1.6936 3.0928 5.0480 1.1117 2.8644 1.0962 1.3935 2.0803 1.1015 6.5757 2.9470 2.4255 3.1422 6.5711 1.0662 1.0646 1.0650 1.0632 1.0900 1.0938 1.0983 1.1041 1.0904 1.0909 1.0913 1.0891 1.0970 1.0440 1.1051 0.0017 0.0058 0.0128 0.0492 0.0293 0.0627 0.1611 0.0966 0.2338 0.1707 0.1343 0.2560 0.2783 0.5487 0.2605 0.3232 0.1863 0.4027 0.6322 0.5041 0.4504 0.3904 0.9454 1.6351 1.0530 1.3609 1.7859 1.4951 1.4248 0.5451 0.5973 1.2730 0.6572 2.0818 0.6883 1.1739 1.0076 0.7701 0.8984 0.7804 1.6609 1.3162 1.4095 1.2399 1.2663 1.0754 0.8803 1.6828 1.2298 1.7664 1.9164 1.2364 1.5915 1.1921 1.3523 2.1074 2.4120 1.4766 1.9705 1.9528 2.7068 1.8508 3.5593 5.9434 1.3821 3.5797 1.3739 1.7717 2.6543 1.4125 8.9938 4.2443 3.6552 4.8036 10.5427 5.4532 5.4839 5.5700 5.5693 5.8109 5.8812 5.9903 6.0547 6.1588 6.1662 6.3092 6.3209 6.5049 7.6820 8.8678 0.1238 0.0094 0.3404 0.1173 0.5124 0.2859 0.8149 0.1836 7.2745 1.0754 5.7154 1.7590 6.8659 4.1351 70.2945 3.5118 113.9800 9.0854 4.3015 7.9289 8.3552 42.7220 1.6348 12.5328 15.1737 1.4005 4.4175 5.8385 2.5769 4.9727 38.6337 3.9950 10.8039 11.4122 14.0656 2.8161 7.7983 11.8554 2.5263 0.8473 6.5353 3.0672 1.7829 1.4720 0.4876 1.4821 8.5163 2.5064 0.1118 7.4167 2.9074 2.0549 38.8405 4.2240 1.0288 5.3573 0.5803 1.2180 2.8963 4.3299 4.5201 9.0318 14.3640 22.2594 1.8759 134.7543 9.4320 62.4057 75.2627 6.5529 24.8842 38.7216 40.5924 344.6434 5.0078 38.9141 19.3225 35.7619 23.8364 49.5736 24.2284 67.9581 58.7831 15.9017 24.1048 13.9159 17.7345 21.5915 78.1440 54.8814 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.02 -0.10 0.03 0.05 -0.06 -0.01 -0.02 0.09 0.02 -0.16 -0.11 0.02 -0.11 -0.14 0.00 0.01 -0.05 0.00 0.01 0.03 -0.03 0.09 0.13 -0.03 0.09 0.14 -0.01 0.02 0.03 -0.01 0.01 0.10 0.01 0.03 -0.04 -0.01 0.00 0.07 0.00 0.01 -0.05 -0.01 -0.02 0.14 0.00 0.00 -0.11 -0.01 -0.01 -0.04 0.05 -0.22 -0.24 0.02 -0.27 0.00 0.01 -0.03 -0.29 0.03 -0.26 -0.16 0.00 -0.02 -0.04 -0.01 0.12 -0.16 -0.02 0.00 0.25 -0.05 0.23 0.16 -0.05 0.16 0.22 -0.01 0.00 0.18 -0.02 -0.02 0.24 0.01 0.01 -0.21 0.06 0.04 -0.09 0.04 0.06 0.05 -0.01 -0.02 -0.08 0.00 -0.01 0.00 0.00 0.01 -0.12 0.01 -0.01 0.08 0.09 -0.02 0.07 0.07 -0.05 -0.12 -0.06 0.03 0.17 0.00 -0.01 -0.10 -0.08 0.03 0.14 -0.06 0.02 0.01 0.00 0.01 -0.14 0.01 0.01 -0.17 0.00 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