Gaussian 09 GINC-KIMIK2131 CBGUSER 000019476 EM64L-G09RevD.01 27-Apr-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 146.12439999999998 0 1 AuxInfo=1/0/N:12,9,10,11,6,7,8,3,4,5,2,1/E:(2,3,4)(5,6,7)(8,9,10)/rA:31NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s1;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6911.inp" -scrdir="/scratch/" chk=000019476.chk nprocshared=8 mem=31GB #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 000019476 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 14 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 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 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 (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 1 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 2 12 28 6 7 8 6 9 10 13 7 9 11 14 8 10 11 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 1.4618 1.4547 1.0198 1.5445 1.5444 1.5455 1.5396 1.5381 1.5382 1.0957 1.5397 1.5382 1.5382 1.0958 1.5395 1.5383 1.5383 1.0958 1.0981 1.0981 1.0951 1.0978 1.098 1.095 1.097 1.097 1.097 1.097 1.097 1.0969 1.0921 1.0973 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 12 1 1 1 6 6 7 6 6 6 9 9 10 7 7 7 9 9 11 8 8 8 10 10 11 2 2 2 3 3 16 2 2 2 4 4 18 2 2 2 5 5 20 3 3 3 4 4 22 3 3 3 5 5 24 4 4 4 5 5 26 1 1 1 29 29 30 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 28 28 6 7 8 7 8 8 9 10 13 10 13 13 9 11 14 11 14 14 10 11 15 11 15 15 3 16 17 16 17 17 4 18 19 18 19 19 5 20 21 20 21 21 4 22 23 22 23 23 5 24 25 24 25 25 5 26 27 26 27 27 29 30 31 30 31 31 110.764 109.7983 109.2725 109.7257 110.4189 109.7207 108.9864 108.9783 108.9832 109.2127 109.2137 109.7043 109.2198 109.7401 109.7331 109.213 109.2175 109.7632 109.2208 109.674 109.7352 109.2179 109.2093 109.7703 109.2196 109.6762 109.7305 110.1054 110.4392 110.5399 109.5652 109.4448 106.6808 110.0979 112.7442 110.6047 106.4905 109.7025 107.0614 110.0824 110.6927 112.8139 109.5831 106.4616 107.0577 110.0894 109.9421 109.9755 109.9477 109.9625 106.871 110.0975 109.9714 109.9468 109.9619 109.9448 106.8654 110.093 109.9171 110.0153 109.9156 110.013 106.8332 114.8172 106.8976 114.3081 104.7768 110.5967 104.3379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 12 12 12 28 28 28 2 2 2 28 28 28 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 9 9 9 10 10 10 13 13 13 6 6 6 10 10 10 13 13 13 6 6 6 9 9 9 13 13 13 9 9 9 11 11 11 14 14 14 7 7 7 11 11 11 14 14 14 7 7 7 9 9 9 14 14 14 10 10 10 11 11 11 15 15 15 8 8 8 11 11 11 15 15 15 8 8 8 10 10 10 15 15 15 1 1 1 1 1 1 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 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 2 2 2 2 2 2 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 7 8 6 7 8 29 30 31 29 30 31 3 16 17 3 16 17 3 16 17 4 18 19 4 18 19 4 18 19 5 20 21 5 20 21 5 20 21 2 16 17 2 16 17 2 16 17 4 22 23 4 22 23 4 22 23 5 24 25 5 24 25 5 24 25 2 18 19 2 18 19 2 18 19 3 22 23 3 22 23 3 22 23 5 26 27 5 26 27 5 26 27 2 20 21 2 20 21 2 20 21 3 24 25 3 24 25 3 24 25 4 26 27 4 26 27 4 26 27 -179.559 -59.4081 60.7358 59.6671 179.818 -60.0382 -64.3399 179.9282 65.0175 56.7454 -58.9865 -173.8972 -179.5693 59.3002 -58.5236 59.4118 -61.7187 -179.5425 -59.4112 179.4583 61.6345 179.9935 61.2335 -58.6004 -59.4124 -178.1724 61.9937 59.4075 -59.3524 -179.1864 179.5689 58.265 -61.673 59.4077 -61.8962 178.1659 -59.4173 179.2788 59.3409 -59.6851 61.9668 178.6158 59.6964 -178.6517 -62.0027 -179.9983 -58.3464 58.3026 59.8217 -178.904 -61.4926 -59.556 61.7183 179.1296 -179.8871 -58.6127 58.7986 -59.8294 61.4868 178.8917 59.5477 -179.1361 -61.7312 179.883 -58.8008 58.604 59.6915 -177.7835 -62.2512 -59.6937 62.8313 178.3636 179.96 -57.515 58.0173 -59.8271 178.9019 61.495 59.556 -61.7149 -179.1218 179.8497 58.5788 -58.8281 59.8371 -178.9425 -61.5685 -59.5433 61.6771 179.0511 -179.7994 -58.579 58.7949 -59.6859 62.2785 177.7314 59.6958 -178.3398 -62.8868 -179.9644 -58.0 57.4529 59.8426 -61.4793 -178.8773 -59.5328 179.1454 61.7473 -179.8212 58.8569 -58.5411 -59.8512 178.9275 61.5558 59.5294 -61.6918 -179.0636 179.7845 58.5633 -58.8084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 6105 NPrTT= 30199 LenC2= 5984 LenP2D= 21402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.22D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00394 0.00910 0.00921 0.00942 0.00948 0.01074 0.01083 0.01113 0.01980 0.02752 0.02803 0.03887 0.04108 0.04130 0.04552 0.04564 0.04621 0.04641 0.04648 0.04663 0.04722 0.04836 0.05053 0.05092 0.05313 0.05407 0.06090 0.06181 0.06323 0.07040 0.07210 0.07221 0.07601 0.07730 0.07752 0.07759 0.07761 0.07832 0.07865 0.07972 0.08131 0.08719 0.08756 0.09007 0.09178 0.09708 0.09852 0.12548 0.14767 0.14990 0.15984 0.16056 0.16157 0.24781 0.24968 0.25016 0.25318 0.25495 0.25558 0.26176 0.26290 0.26346 0.28145 0.28509 0.28901 0.29301 0.33368 0.33887 0.33904 0.33929 0.33954 0.34012 0.34016 0.34022 0.34030 0.34032 0.34097 0.34151 0.34162 0.34218 0.34277 0.34434 0.34486 0.34708 0.37514 0.38604 0.44361 RFO step: Lambda=-1.54079404D-06. 1 2 3 0.00114896 0.00000395 0.00000000 0.00000378 0.00000278 0.00000278 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 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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.81451 2.79024 1.94668 2.94054 2.93762 2.95674 2.93085 2.93419 2.93394 2.09398 2.93509 2.93419 2.93582 2.09434 2.93700 2.93529 2.93534 2.09491 2.09218 2.10049 2.09459 2.09252 2.09815 2.09494 2.09520 2.09473 2.09562 2.09520 2.09489 2.09535 2.10999 2.08748 2.08713 2.07128 1.92192 1.94539 1.86560 1.92719 1.99027 1.89168 1.88861 1.89774 1.90457 1.91373 1.90733 1.91019 1.91431 1.91365 1.91472 1.91044 1.90432 1.90980 1.91253 1.91198 1.90949 1.90600 1.91109 1.91064 1.91382 1.91275 1.93632 1.89499 1.90670 1.93450 1.91800 1.87193 1.92640 1.92267 1.89631 1.90643 1.93719 1.87420 1.92985 1.90503 1.91713 1.92243 1.91622 1.87229 1.90820 1.92195 1.91974 1.92051 1.92085 1.87243 1.91022 1.92069 1.92143 1.91986 1.92107 1.87033 1.91179 1.92035 1.91921 1.92062 1.91949 1.87211 2.01504 1.89577 1.92066 1.88076 1.87722 1.86885 3.13890 -1.09011 1.05258 0.86776 2.92193 -1.21856 -1.00641 -3.12034 1.12215 1.25404 -0.85989 -2.90058 3.10953 0.97960 -1.05656 1.03219 -1.09774 -3.13390 -1.02292 3.13033 1.09417 -3.06234 1.11412 -0.93448 -1.02428 -3.13100 1.10358 1.02499 -1.08173 -3.13033 3.09992 0.98253 -1.06570 1.02665 -1.09074 -3.13897 -1.02458 3.14122 1.09299 -1.04931 1.05741 3.12344 1.04272 -3.13375 -1.06772 3.14067 -1.03579 1.03024 1.04095 -3.13018 -1.07014 -1.05326 1.05880 3.11884 3.12983 -1.04130 1.01875 -1.03797 1.07377 3.13150 1.05061 -3.12082 -1.06310 -3.13208 -1.02033 1.03740 1.04682 -3.11996 -1.05672 -1.04894 1.06746 3.13070 -3.14102 -1.02462 1.03862 -1.04541 3.12484 1.06500 1.05075 -1.06219 -3.12203 -3.13574 1.03452 -1.02533 1.05171 -3.11800 -1.05964 -1.04706 1.06641 3.12478 3.13909 -1.03063 1.02774 -1.04996 1.05710 3.11512 1.04093 -3.13520 -1.07718 3.13536 -1.04077 1.01725 1.04304 -1.06922 -3.12622 -1.04500 3.12593 1.06893 3.13923 1.02698 -1.03002 -1.04649 3.12339 1.06470 1.04369 -1.06962 -3.12831 -3.13990 1.02998 -1.02871 -0.00005 -0.00020 -0.00010 -0.00005 -0.00010 0.00001 0.00009 -0.00005 0.00003 0.00002 0.00013 0.00008 -0.00001 -0.00002 0.00015 0.00002 -0.00003 0.00002 0.00004 -0.00002 -0.00001 0.00003 -0.00001 0.00002 0.00003 0.00005 0.00004 0.00001 0.00003 0.00004 -0.00004 0.00024 -0.00003 0.00041 -0.00011 -0.00016 0.00008 -0.00004 -0.00003 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00003 0.00004 0.00003 -0.00007 -0.00003 0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00006 -0.00002 -0.00007 0.00001 0.00000 -0.00003 0.00002 0.00004 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00011 0.00011 -0.00013 0.00003 -0.00015 0.00002 0.00007 -0.00001 -0.00003 0.00002 -0.00006 -0.00010 -0.00001 0.00003 -0.00002 0.00006 0.00011 -0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00004 -0.00001 -0.00007 -0.00008 -0.00009 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00006 0.00007 0.00002 -0.00001 0.00000 -0.00005 -0.00003 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0.00009 0.00020 -0.00024 0.00006 0.00080 -0.00074 -0.00010 0.00034 0.00026 0.00052 -0.00029 -0.00090 0.00007 0.00029 -0.00038 0.00009 0.00051 -0.00016 -0.00035 0.00002 0.00002 -0.00003 -0.00001 0.00026 -0.00027 -0.00011 0.00012 0.00009 0.00006 0.00011 -0.00028 -0.00004 0.00042 0.00132 -0.00136 0.00073 -0.00123 -0.00053 0.00036 -0.00142 -0.00592 -0.00502 -0.00681 0.00143 0.00292 0.00341 0.00729 0.00877 0.00927 -0.00017 0.00039 -0.00033 -0.00037 0.00019 -0.00054 0.00012 0.00069 -0.00004 -0.00186 -0.00283 -0.00260 -0.00018 -0.00116 -0.00093 -0.00019 -0.00117 -0.00094 0.00129 0.00126 0.00072 -0.00040 -0.00043 -0.00097 -0.00050 -0.00053 -0.00107 0.00039 0.00070 0.00016 0.00030 0.00061 0.00007 0.00055 0.00085 0.00031 0.00028 0.00085 0.00024 0.00029 0.00086 0.00025 0.00016 0.00074 0.00012 -0.00028 -0.00027 -0.00060 -0.00030 -0.00028 -0.00061 -0.00037 -0.00035 -0.00068 0.00001 0.00035 0.00028 0.00014 0.00049 0.00042 -0.00022 0.00013 0.00006 -0.00020 -0.00024 -0.00001 -0.00017 -0.00020 0.00003 -0.00003 -0.00007 0.00016 -0.00028 -0.00020 -0.00041 0.00030 0.00038 0.00017 0.00015 0.00023 0.00002 0.00064 0.00100 0.00036 0.00071 0.00108 0.00044 0.00054 0.00090 0.00027 -0.00033 -0.00037 -0.00019 -0.00004 -0.00007 0.00011 -0.00035 -0.00038 -0.00021 0.00010 -0.00002 0.00021 -0.00002 -0.00014 0.00009 0.00034 0.00022 0.00045 2.81360 2.78911 1.94621 2.94023 2.93746 2.95688 2.93121 2.93403 2.93406 2.09402 2.93548 2.93449 2.93573 2.09427 2.93745 2.93536 2.93519 2.09498 2.09233 2.10043 2.09456 2.09260 2.09810 2.09497 2.09527 2.09489 2.09575 2.09523 2.09498 2.09548 2.10985 2.08824 2.08714 2.07406 1.92352 1.94614 1.86716 1.92650 1.98968 1.89198 1.88875 1.89711 1.90459 1.91376 1.90728 1.91009 1.91420 1.91386 1.91405 1.91078 1.90448 1.90986 1.91260 1.91203 1.90943 1.90566 1.91103 1.91090 1.91395 1.91281 1.93621 1.89571 1.90709 1.93373 1.91772 1.87201 1.92660 1.92242 1.89637 1.90723 1.93646 1.87410 1.93019 1.90529 1.91765 1.92214 1.91531 1.87236 1.90849 1.92157 1.91983 1.92102 1.92068 1.87208 1.91025 1.92072 1.92139 1.91984 1.92133 1.87006 1.91168 1.92047 1.91931 1.92068 1.91960 1.87184 2.01500 1.89618 1.92198 1.87939 1.87794 1.86762 3.13837 -1.08975 1.05116 0.86184 2.91691 -1.22537 -1.00497 -3.11743 1.12556 1.26134 -0.85112 -2.89131 3.10936 0.97999 -1.05689 1.03181 -1.09755 -3.13444 -1.02280 3.13102 1.09414 -3.06419 1.11129 -0.93708 -1.02446 -3.13216 1.10265 1.02480 -1.08290 -3.13127 3.10121 0.98379 -1.06497 1.02624 -1.09118 -3.13994 -1.02508 3.14069 1.09192 -1.04892 1.05811 3.12360 1.04302 -3.13314 -1.06765 3.14122 -1.03494 1.03055 1.04122 -3.12933 -1.06990 -1.05297 1.05966 3.11909 3.13000 -1.04056 1.01887 -1.03826 1.07350 3.13090 1.05032 -3.12111 -1.06371 -3.13244 -1.02068 1.03672 1.04683 -3.11960 -1.05644 -1.04880 1.06795 3.13112 -3.14124 -1.02449 1.03868 -1.04561 3.12461 1.06499 1.05058 -1.06239 -3.12200 -3.13577 1.03445 -1.02517 1.05143 -3.11820 -1.06005 -1.04676 1.06679 3.12495 3.13924 -1.03039 1.02776 -1.04932 1.05810 3.11548 1.04164 -3.13412 -1.07674 3.13590 -1.03987 1.01752 1.04271 -1.06958 -3.12641 -1.04503 3.12586 1.06903 3.13889 1.02660 -1.03023 -1.04639 3.12337 1.06491 1.04366 -1.06976 -3.12822 -3.13956 1.03021 -1.02826 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000414 0.000052 0.009330 0.001148 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.749663e-06 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 1 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 2 12 28 6 7 8 6 9 10 13 7 9 11 14 8 10 11 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 1.4894 1.4765 1.0301 1.5561 1.5545 1.5646 1.5509 1.5527 1.5526 1.1081 1.5532 1.5527 1.5536 1.1083 1.5542 1.5533 1.5533 1.1086 1.1071 1.1115 1.1084 1.1073 1.1103 1.1086 1.1087 1.1085 1.109 1.1087 1.1086 1.1088 1.1166 1.1046 1.1045 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 2 2 12 1 1 1 6 6 7 6 6 6 9 9 10 7 7 7 9 9 11 8 8 8 10 10 11 2 2 2 3 3 16 2 2 2 4 4 18 2 2 2 5 5 20 3 3 3 4 4 22 3 3 3 5 5 24 4 4 4 5 5 26 1 1 1 29 29 30 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 28 28 6 7 8 7 8 8 9 10 13 10 13 13 9 11 14 11 14 14 10 11 15 11 15 15 3 16 17 16 17 17 4 18 19 18 19 19 5 20 21 20 21 21 4 22 23 22 23 23 5 24 25 24 25 25 5 26 27 26 27 27 29 30 31 30 31 31 118.6753 110.1177 111.4627 106.8908 110.4196 114.0343 108.3853 108.2093 108.7323 109.1237 109.6484 109.2819 109.4459 109.6821 109.6442 109.7053 109.4603 109.1094 109.4235 109.5801 109.5486 109.4056 109.2058 109.4972 109.4716 109.6536 109.5925 110.9431 108.575 109.2458 110.8388 109.8933 107.2534 110.3746 110.1607 108.6507 109.2304 110.9929 107.3837 110.5722 109.1502 109.8435 110.1472 109.7911 107.2742 109.3317 110.1197 109.9929 110.0371 110.0564 107.2824 109.4478 110.0476 110.0895 109.9997 110.069 107.1619 109.5373 110.0278 109.9629 110.0432 109.9784 107.2641 115.4532 108.6194 110.0458 107.7593 107.5566 107.0771 -DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 12 12 12 28 28 28 2 2 2 28 28 28 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 9 9 9 10 10 10 13 13 13 6 6 6 10 10 10 13 13 13 6 6 6 9 9 9 13 13 13 9 9 9 11 11 11 14 14 14 7 7 7 11 11 11 14 14 14 7 7 7 9 9 9 14 14 14 10 10 10 11 11 11 15 15 15 8 8 8 11 11 11 15 15 15 8 8 8 10 10 10 15 15 1 1 1 1 1 1 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 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 2 2 2 2 2 2 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 6 7 8 6 7 8 29 30 31 29 30 31 3 16 17 3 16 17 3 16 17 4 18 19 4 18 19 4 18 19 5 20 21 5 20 21 5 20 21 2 16 17 2 16 17 2 16 17 4 22 23 4 22 23 4 22 23 5 24 25 5 24 25 5 24 25 2 18 19 2 18 19 2 18 19 3 22 23 3 22 23 3 22 23 5 26 27 5 26 27 5 26 27 2 20 21 2 20 21 2 20 21 3 24 25 3 24 25 3 24 25 4 26 27 4 26 27 4 26 179.8458 -62.4589 60.3085 49.719 167.4144 -69.8183 -57.6628 -178.7825 64.2946 71.8515 -49.2682 -166.1912 178.1628 56.1268 -60.5366 59.1399 -62.896 -179.5594 -58.6091 179.3549 62.6916 -175.459 63.8346 -53.5416 -58.687 -179.3933 63.2304 58.7277 -61.9787 -179.3549 177.6125 56.2951 -61.0599 58.8226 -62.4949 -179.8499 -58.704 179.9785 62.6236 -60.1211 60.5849 178.9597 59.7433 -179.5508 -61.176 179.9474 -59.3466 59.0282 59.6418 -179.3462 -61.3143 -60.3474 60.6645 178.6965 179.3261 -59.6619 58.37 -59.4715 61.5227 179.4219 60.1957 -178.8101 -60.9109 -179.4547 -58.4605 59.4387 59.9786 -178.7604 -60.5458 -60.0999 61.1611 179.3757 -179.9673 -58.7063 59.5083 -59.8976 179.0403 61.0199 60.2034 -60.8588 -178.8791 -179.6644 59.2735 -58.7469 60.2588 -178.6483 -60.7127 -59.992 61.1008 179.0365 179.8565 -59.0507 58.885 -60.1583 60.5673 178.4832 59.6407 -179.6337 -61.7178 179.6427 -59.6318 58.2841 59.7616 -61.2617 -179.1194 -59.874 179.1027 61.245 179.8649 58.8416 -59.0161 -59.9595 178.957 61.0026 59.7988 -61.2847 -179.2391 -179.9027 59.0137 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 146.12439999999998 AuxInfo=1/0/N:12,9,10,11,6,7,8,3,4,5,2,1/E:(2,3,4)(5,6,7)(8,9,10)/rA:31NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s1;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.461779 0.000000 3.814765 2.527968 0.000000 3.821449 2.527860 2.521347 0.000000 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6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.15937 0.83084 0.83409 0.81411 0.92203 0.99624 1.13354 0.11545 0.18153 0.32423 1.17436 0.81398 0.72942 0.48061 0.80728 0.87850 0.87627 -0.11412 -0.03680 -0.01596 1.17429 0.81414 0.72048 0.57389 0.87258 0.89784 0.85987 0.05962 0.10594 0.01395 1.17429 0.81412 0.71949 0.58041 0.86049 0.87490 0.89421 0.02436 0.06112 0.10031 1.17429 0.81412 0.71999 0.57745 0.86088 0.87368 0.89460 0.02406 0.05515 0.10577 1.17426 0.81409 0.72192 0.64734 0.87124 0.87939 0.92591 0.10217 0.15619 0.26257 1.17425 0.81410 0.72092 0.65108 0.87927 0.91296 0.88941 0.11451 0.21823 0.17667 1.17425 0.81410 0.71932 0.64799 0.87854 0.91436 0.88776 0.13964 0.21292 0.16003 1.17426 0.81417 0.72210 0.63454 0.90574 0.87827 0.89118 0.19176 0.09352 0.15238 1.17426 0.81417 0.72205 0.63498 0.90616 0.87892 0.88990 0.19275 0.09615 0.14982 1.17426 0.81417 0.72190 0.63456 0.91787 0.89272 0.86446 0.22407 0.17378 0.04950 1.17419 0.81435 0.73056 0.70045 0.89958 0.86399 0.95062 0.20241 0.14445 0.22845 0.52423 0.27399 0.52417 0.27392 0.52433 0.27757 0.51673 0.25701 0.51952 0.28985 0.52199 0.27434 0.51711 0.25694 0.51964 0.28149 0.52145 0.26529 0.52007 0.28095 0.51983 0.28055 0.52024 0.28582 0.52008 0.27918 0.51981 0.27754 0.52022 0.28316 0.51356 0.25414 0.52229 0.27466 0.51807 0.25572 0.51865 0.24581 -0.3670 -0.6650 0.9742 1.2353 -75.3297 -74.8579 -74.1973 -2.1796 3.2907 2.1337 -0.5347 -0.0629 0.5977 -2.1796 3.2907 2.1337 -5.7964 4.5435 -2.4035 -2.9332 -4.6689 7.8218 -0.6344 2.5620 1.2613 5.9895 -1276.3867 -568.1646 -531.2242 5.4971 18.2701 4.9118 1.6655 -2.5677 -0.1954 -318.5529 -313.2555 -178.2501 16.0819 4.7346 6.1120 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 0 146.12439999999998 AuxInfo=1/0/N:12,9,10,11,6,7,8,3,4,5,2,1/E:(2,3,4)(5,6,7)(8,9,10)/rA:31NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s1;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.489375 0.000000 3.837079 2.559692 0.000000 3.867520 2.551497 2.533371 0.000000 3.912383 2.563710 2.535558 2.537793 0.000000 2.446694 1.556067 1.550937 2.958614 2.969811 0.000000 2.500068 1.554523 2.974224 1.553182 2.978448 2.522654 0.000000 2.562140 1.564642 2.970039 2.970522 1.554196 2.528058 2.535129 0.000000 4.324534 2.997078 1.552704 1.552705 2.974553 2.528667 2.539603 3.584640 0.000000 4.360377 3.003526 1.552573 2.973631 1.553288 2.536774 3.589669 2.536222 2.535052 0.000000 4.384670 2.993919 2.972127 1.553567 1.553316 3.575029 2.536479 2.533111 2.535513 2.536537 0.000000 1.476533 2.551246 5.097856 4.553106 4.595580 3.843856 3.092607 3.150285 5.380275 5.412635 4.899407 0.000000 4.626045 3.515957 1.108089 3.499369 3.500834 2.183637 3.974058 3.970073 2.190368 2.189763 3.978356 5.987306 0.000000 4.673479 3.508602 3.498740 1.108275 3.501984 3.959826 2.183504 3.971623 2.189188 3.977430 2.189538 5.183624 4.348090 0.000000 4.737410 3.524207 3.501221 3.502667 1.108577 3.974091 3.980030 2.189650 3.977940 2.190875 2.190110 5.248084 4.349657 4.349321 0.000000 2.635843 2.178223 2.202914 3.351252 3.979355 1.107134 2.760841 3.489793 2.784106 3.509932 4.324050 4.050851 2.529897 4.168104 5.026212 0.000000 2.684758 2.190224 2.194106 3.972557 3.364349 1.111531 3.492111 2.773797 3.500542 2.786611 4.328041 4.091248 2.515668 5.017067 4.185914 1.786405 0.000000 2.789768 2.198367 3.982436 2.185175 3.369116 3.496818 1.108407 2.788983 3.500489 4.336816 2.774050 2.812511 5.026211 2.501335 4.187214 3.775622 4.352340 0.000000 2.684224 2.177994 3.370523 2.206992 3.988019 2.764584 1.107316 3.495555 2.799499 4.340200 3.511600 3.338628 4.186602 2.532848 5.032667 2.539646 3.772293 1.785528 0.000000 2.792053 2.195591 3.358868 3.979682 2.199315 2.772332 3.500179 1.110292 4.331065 2.783483 3.505261 3.441656 4.173614 5.024757 2.529358 3.775048 2.553645 3.800321 4.341265 0.000000 2.838121 2.203332 3.982971 3.371540 2.193461 3.499475 2.792375 1.108593 4.339851 3.502991 2.783170 2.867075 5.025939 4.189477 2.514354 4.345320 3.784926 2.587327 3.795042 1.786819 0.000000 5.392470 4.008697 2.196483 2.195421 3.366362 3.499462 3.507450 4.333568 1.108733 2.782261 2.782802 6.410587 2.529573 2.524334 4.187155 3.799404 4.357094 4.350657 3.812003 5.055910 5.061232 0.000000 4.467432 3.386424 2.194666 2.195483 3.985675 2.778413 2.789558 4.336032 1.108483 3.503315 3.504496 5.564088 2.519191 2.521107 5.031784 2.573832 3.791026 3.794197 2.591786 5.054733 5.067352 1.785569 0.000000 4.525899 3.395391 2.195608 3.984148 2.195620 2.791213 4.340349 2.786256 3.504228 1.108956 3.505233 5.616388 2.520142 5.030772 2.522897 3.805142 2.580207 5.064776 5.061676 2.572452 3.792670 3.793223 4.357763 0.000000 5.422503 4.014852 2.195980 3.370094 2.196346 3.505134 4.341001 3.505630 2.783823 1.108734 2.787809 6.439658 2.526971 4.192155 2.524970 4.365911 3.798251 5.059548 5.069198 3.796104 4.357310 2.570378 3.792959 1.784567 0.000000 5.442340 4.007530 3.369788 2.195937 2.195915 4.328952 3.504981 3.502983 2.784844 2.787688 1.108568 6.007141 4.196025 2.522975 2.523566 5.054644 5.057523 3.781464 4.368538 4.361467 3.792280 2.571698 3.794730 3.798198 2.579279 0.000000 4.563729 3.378645 3.981324 2.195285 2.195264 4.322177 2.781720 2.779848 3.503892 3.504942 1.108813 4.735638 5.030110 2.521035 2.522226 5.041881 5.048574 2.557775 3.797751 3.795827 2.569038 3.793705 4.358203 4.358706 3.798813 1.785492 0.000000 1.030136 2.082027 4.040396 4.610749 4.239331 2.561439 3.391448 2.859894 4.840924 4.484168 5.002300 2.086721 4.676324 5.511635 4.974643 2.801721 2.352334 3.767756 3.579346 2.678402 3.277479 5.880258 5.006919 4.398014 5.586409 6.017051 5.269414 0.000000 2.200893 2.906747 5.404005 4.813547 4.375084 4.302721 3.539203 2.911678 5.761781 5.398071 4.802786 1.116559 6.353490 5.481877 4.811852 4.748141 4.447806 3.100255 4.061831 3.106790 2.330826 6.709156 6.134218 5.534779 6.397061 5.894400 4.492132 2.603423 0.000000 2.107586 3.465535 5.934744 5.573189 5.617814 4.548120 4.069652 4.126624 6.295204 6.330786 5.989979 1.104648 6.730650 6.182192 6.251564 4.600794 4.644680 3.830872 4.121981 4.229842 3.881402 7.358794 6.370564 6.429524 7.390838 7.095969 5.839099 2.360575 1.794262 0.000000 2.125546 2.865598 5.339734 4.289507 4.842270 4.233781 2.807512 3.591731 5.299336 5.752454 4.789534 1.104460 6.279285 4.702924 5.547599 4.322751 4.723352 2.265564 2.926117 4.152061 3.194870 6.304249 5.401356 6.145403 6.696668 5.875570 4.505462 2.984879 1.791791 1.776690 0.000000 1.5845642 0.8135376 0.8013223 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= 157 157 157 157 157 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6105 NPrTT= 30199 LenC2= 5968 LenP2D= 21272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.38D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 157 157 157 157 157 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -484.329429015894 -484.389910803976 -0.060481788082 -484.631447322442 -0.241536518465 -484.634221796599 -0.002774474157 -484.636423247760 -0.002201451161 -484.636444864503 -0.000021616744 -484.636448296516 -0.000003432013 -484.635911227540 0.000537068976 -484.635912264951 -0.000001037411 -484.635912246951 0.000000018000 -484.635912318359 -0.000000071409 -484.635912319415 -0.000000001056 -484.635912319743 -0.000000000328 -484.635912319736 0.000000000007 -484.635912320 14 4.826817098283e+02 -2.743636871337e+03 9.671642647866e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001117. IVT= 95716 IEndB= 95716 NGot= 4160749568 MDV= 4081758212 LenX= 4081758212 LenY= 4081732807 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.44372207e-01 -2.61628078e-01 3.83299457e-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 7 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 0.002054051 -0.001353193 -0.015046880 -0.007462998 -0.000223078 0.002301760 0.001264200 -0.002426859 0.001024218 -0.001758163 0.005224481 0.003575981 -0.002831180 0.004006898 -0.000558007 -0.002620871 -0.000897237 -0.002575715 -0.007809579 -0.001953008 -0.004187239 -0.017112391 -0.006403595 0.003158957 -0.002590621 0.000439413 -0.002049806 -0.002990463 0.000218569 0.001654280 -0.001317197 -0.002547044 0.000089980 0.036310126 0.007099664 -0.000386828 -0.003846335 0.006622792 -0.000101327 -0.000947780 -0.004054796 -0.006295296 -0.001925071 -0.004386321 0.006498053 0.004436449 0.001272452 -0.005176205 0.003470466 0.003062131 0.006914526 0.006594937 -0.003987579 0.002335212 0.003599213 0.005109598 -0.003301390 0.002847605 0.005902798 0.005039607 0.007175496 -0.003903558 -0.002482605 -0.007695274 -0.001475636 -0.000059973 0.001581020 0.004023311 -0.006340903 0.001520100 0.004239697 0.006464327 -0.007739439 -0.001506564 0.000289995 -0.007330890 -0.001835530 0.000107772 0.004345358 -0.006864154 -0.000006278 0.002209091 0.009023766 0.005926670 -0.004036472 -0.012067273 0.007192433 0.008595110 0.001189881 -0.000432901 -0.005988499 -0.001550025 -0.003572417 0.036310126 0.006216183 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -484.648729444764 -484.648848447749 -0.000119002985 -484.648848035223 0.000000412526 -484.648849439622 -0.000001404399 -484.648663716654 0.000185722968 -484.648664579307 -0.000000862653 -484.648664570259 0.000000009048 -484.648664611444 -0.000000041185 -484.648664612314 -0.000000000870 -484.648664612460 -0.000000000146 -484.648664612478 -0.000000000018 -484.648664612 11 4.819653139543e+02 -2.718732483952e+03 9.551993299043e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001117. IVT= 95716 IEndB= 95716 NGot= 4160749568 MDV= 4081758212 LenX= 4081758212 LenY= 4081732807 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= 12561 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 O O O O O O O O O O O O O O O O O O O O O O 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 -13.966154 -9.920736 -9.901139 -9.891011 -9.890318 -9.890016 -9.879997 -9.879888 -9.878912 -9.877857 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0.933159 0.951909 0.953584 0.963628 1.028327 1.046615 1.050994 1.055648 1.068767 1.078543 1.088605 1.113918 1.135073 1.147457 1.174597 1.192044 1.213565 1.218358 1.233405 1.247934 1.253072 1.262541 1.285520 1.387447 1.392521 1.455735 1.495572 1.514975 1.584295 22.454086 22.569398 22.605536 22.607034 22.620685 22.685583 22.689730 22.690015 22.702570 22.706224 22.715115 31.572450 22.048567 15.960875 15.958448 15.959067 15.959000 15.959024 15.957443 15.957524 15.957477 15.956362 15.956642 15.956453 1.613494 1.383609 1.387316 1.388894 1.479881 1.403064 1.419083 1.472162 1.303021 1.311119 1.402445 0.943804 1.312991 1.309356 1.000392 1.001844 1.030500 1.048473 1.159529 1.097441 1.102946 1.139944 1.093194 1.149445 1.203931 1.285048 1.319385 1.275548 1.259509 1.301758 1.417143 1.335108 1.344228 1.700169 1.108210 1.177387 1.179305 1.056695 1.087774 1.132660 0.980533 1.125910 1.135283 1.021199 1.260905 1.135544 1.278193 1.362172 1.300671 1.411919 1.172568 1.332588 1.367721 1.318337 1.206307 1.095196 1.537907 1.396903 1.362538 1.540971 1.516201 1.502732 1.513779 1.454889 1.303891 1.560593 1.478106 1.475783 1.181993 1.168676 1.345177 1.519515 1.825856 1.758548 1.448398 2.213037 2.234024 1.857260 1.716016 2.017593 2.299628 2.702305 2.437439 2.289357 2.245304 2.143767 2.155863 2.240098 2.338276 2.074759 2.293362 2.352166 2.195621 1.983661 2.079008 1.297580 2.079762 1.698448 1.659997 1.957945 2.121995 2.271019 2.616837 2.384929 2.521816 2.961609 3.129125 3.133454 3.065880 2.952575 3.031295 3.119693 3.132042 2.865550 2.880608 2.756802 2.748601 2.761572 2.773017 2.795395 2.818987 2.794040 2.812711 2.784769 2.745087 2.718283 2.752031 2.764054 2.861619 2.886755 3.214017 3.014220 3.059115 3.889177 57.424047 57.396687 57.418264 57.418194 57.412245 57.375596 57.385374 57.386435 57.388022 57.388865 57.393610 80.070595 4.819653139543D+02 PT910.800S 2017-04-27T11:17:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 N 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 -0.311418 0.406452 -0.092611 -0.103718 -0.099989 -0.555078 -0.551407 -0.548904 -0.457928 -0.459159 -0.467286 -0.709048 0.201783 0.201905 0.198108 0.226264 0.190627 0.203668 0.225947 0.198875 0.213260 0.198974 0.199620 0.193948 0.200742 0.202655 0.196621 0.232295 0.203051 0.226213 0.235538 0.00000 -9.89002 -9.88000 -9.87989 -9.87891 -9.87786 -9.87744 -9.87593 -0.81364 -0.76607 -0.68454 -0.68379 -0.67169 -0.59715 -0.59018 -0.58115 -0.51605 -0.51371 -0.49865 -0.45663 -0.41896 -0.39324 -0.39268 -0.39136 -0.39014 -0.36819 -0.35963 -0.35033 -0.34534 -0.33651 -0.33405 -0.33209 -0.31337 -0.27993 -0.27747 -0.27525 -0.27349 -0.27284 -0.24836 -0.23466 -0.23236 -0.15339 0.07411 0.07790 0.10249 0.10970 0.11206 0.12160 0.12383 0.12702 0.13369 0.13792 0.14137 0.15187 0.15582 0.16286 0.16590 0.17382 0.18893 0.19211 0.19685 0.20028 0.20750 0.20985 0.21346 0.22125 0.22346 0.23311 0.23571 0.23883 0.24633 0.25621 0.26810 0.27645 0.28261 0.28480 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -13.96615 -9.92074 -9.90114 -9.89101 -9.89032 -9.89002 -9.88000 -9.87989 -9.87891 -9.87786 -9.87744 -9.87593 -0.81364 -0.76607 -0.68454 -0.68379 -0.67169 -0.59715 -0.59018 -0.58115 -0.51605 -0.51371 -0.49865 -0.45663 -0.41896 -0.39324 -0.39268 -0.39136 -0.39014 -0.36819 -0.35963 -0.35033 -0.34534 -0.33651 -0.33405 -0.33209 -0.31337 -0.27993 -0.27747 -0.27525 -0.27349 -0.27284 -0.24836 -0.23466 -0.23236 -0.15339 0.07411 0.07790 0.10249 0.10970 0.11206 0.12160 0.12383 0.12702 0.13369 0.13792 0.14137 0.15187 0.15582 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0.14070 0.39025 -0.04708 0.05319 -0.08221 -0.28389 -0.09825 -0.06204 -0.02097 -0.13087 -0.13613 0.17280 -0.22879 -0.25405 -0.08047 -0.13971 0.10966 0.44344 0.18100 -0.33090 0.26121 0.07901 -0.01579 0.03509 0.39663 0.32363 -0.35699 0.21173 -0.17346 -0.23201 -1.76513 -0.21462 -0.05531 0.12726 0.27908 0.70919 0.16536 0.49304 -0.09086 1.12182 -1.57781 -0.08488 0.35714 0.20492 0.19283 0.36017 0.06808 -0.34092 -0.23125 0.45544 0.81702 -0.82665 -0.07933 -0.20872 -0.03292 0.11054 0.05713 -0.07638 0.09159 -0.05231 -0.16391 -0.02006 0.02211 0.11448 0.01455 0.01086 0.01468 0.04858 0.00134 -0.01011 0.01803 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.15935 0.83095 0.82562 0.81277 0.89683 0.97760 1.16806 0.10386 0.18875 0.39527 1.17443 0.81400 0.72850 0.49173 0.78718 0.87292 0.87101 -0.09691 -0.03075 0.00669 1.17433 0.81415 0.71965 0.58753 0.86368 0.89326 0.85322 0.05552 0.10885 0.01363 1.17434 0.81414 0.71914 0.59156 0.85272 0.86776 0.88814 0.02791 0.05278 0.09954 1.17434 0.81414 0.71998 0.58875 0.85185 0.86709 0.88848 0.02968 0.04898 0.10377 1.17430 0.81410 0.72087 0.65779 0.86630 0.87113 0.91943 0.10633 0.15489 0.24734 1.17429 0.81412 0.72066 0.65772 0.87007 0.90710 0.88327 0.11175 0.21437 0.17581 1.17431 0.81412 0.71972 0.65677 0.86804 0.90479 0.88110 0.12174 0.20479 0.16039 1.17431 0.81419 0.72105 0.64881 0.89986 0.87030 0.88399 0.18817 0.09669 0.15207 1.17431 0.81419 0.72091 0.65029 0.89986 0.87023 0.88366 0.18890 0.09745 0.15030 1.17431 0.81419 0.72080 0.64937 0.91041 0.88645 0.85669 0.20916 0.17355 0.05673 1.17427 0.81442 0.73040 0.70075 0.86860 0.87206 0.93902 0.16633 0.16646 0.23226 0.51905 0.28756 0.51891 0.28856 0.51873 0.29066 0.51281 0.26347 0.51457 0.30540 0.51625 0.28760 0.51291 0.26847 0.51430 0.29945 0.51542 0.28334 0.51503 0.29269 0.51487 0.29060 0.51505 0.29563 0.51491 0.29066 0.51500 0.29036 0.51507 0.29420 0.50668 0.25275 0.51267 0.29432 0.51319 0.26986 0.51485 0.25418 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 N 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 -0.359057 0.381189 -0.083811 -0.088012 -0.087057 -0.532487 -0.529157 -0.505787 -0.449446 -0.450099 -0.451660 -0.664568 0.193390 0.192530 0.190612 0.223721 0.180026 0.196150 0.218623 0.186247 0.201236 0.192273 0.194530 0.189324 0.194424 0.194639 0.190730 0.240567 0.193009 0.216953 0.230969 0.00000 -7.40496176e-02 -1.40046902e-01 3.39089401e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1882 -0.3560 0.8619 0.9513 -73.9923 -74.6857 -75.0975 -1.1092 2.7237 1.9605 0.5995 -0.0939 -0.5056 -1.1092 2.7237 1.9605 2.4332 7.9728 -3.4456 -0.1716 -0.1738 5.9029 -1.4397 3.7476 1.0665 5.5036 -1344.2584 -571.1264 -541.5202 10.4882 17.7703 0.7054 2.0022 0.9944 0.2957 -331.1748 -334.8208 -181.5148 14.6997 6.3755 3.2869 0 -484.6486646 8.903E-9 1.331E-4 0.4457241,-0.0697889,-0.3759352,-0.8246328,2.0249679,1.4575515 C01 [X(C11H19N1)] -0.0740496 -0.1400469 0.3390894 @ 0.000012059 -0.000620504 0.000224412 -0.000173756 0.000531198 -0.000144223 -0.000144517 0.000028871 -0.000054622 -0.000105006 -0.000134981 -0.000017960 -0.000191570 -0.000064451 0.000015103 0.000233134 -0.000156680 0.000056846 0.000233581 -0.000003618 0.000186589 0.000282307 0.000061757 -0.000112641 0.000081311 0.000022827 0.000115079 0.000037336 -0.000035428 -0.000035988 0.000060954 0.000092286 0.000009884 -0.000519978 0.000121042 -0.000075133 0.000003968 0.000022577 -0.000033168 0.000003401 0.000001865 0.000023158 0.000003927 0.000002322 0.000025003 -0.000070151 0.000054832 -0.000046508 -0.000037527 0.000015538 -0.000032116 0.000031680 0.000016737 -0.000000288 -0.000056362 -0.000017099 -0.000053837 -0.000042486 -0.000012145 0.000007479 -0.000078466 -0.000057569 0.000039677 -0.000037028 0.000065749 -0.000009266 -0.000001940 0.000007559 -0.000061852 -0.000006519 0.000037761 0.000031893 -0.000017790 0.000051337 0.000013615 -0.000033392 -0.000022582 0.000011934 -0.000016639 -0.000049879 0.000011836 0.000039799 -0.000046690 -0.000119801 0.000089173 0.000078846 0.000029233 0.000268494 -0.000031709 0.000012618 0.000152006 0.000040231 -0.000016956 146.12439999999998 AuxInfo=1/0/N:12,9,10,11,6,7,8,3,4,5,2,1/E:(2,3,4)(5,6,7)(8,9,10)/rA:31NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s1;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000019476 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.12439999999998 0 1 AuxInfo=1/0/N:12,9,10,11,6,7,8,3,4,5,2,1/E:(2,3,4)(5,6,7)(8,9,10)/rA:31NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s1;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29601.inp" -scrdir="/scratch/" chk=000019476-Freq.chk nprocshared=8 mem=31GB #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 000019476 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 14 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 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 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 (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| 0.001206 0.000219 0.020689 0.005566 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.062468e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 796.9191513524 158 364 158 46 46 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 31 31 31 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 0 146.12439999999998 AuxInfo=1/0/N:12,9,10,11,6,7,8,3,4,5,2,1/E:(2,3,4)(5,6,7)(8,9,10)/rA:31NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s1;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.489376 0.000000 3.837079 2.559692 0.000000 3.867521 2.551496 2.533371 0.000000 3.912383 2.563710 2.535559 2.537793 0.000000 2.446694 1.556067 1.550938 2.958614 2.969812 0.000000 2.500068 1.554523 2.974224 1.553181 2.978447 2.522653 0.000000 2.562140 1.564642 2.970039 2.970523 1.554196 2.528059 2.535129 0.000000 4.324534 2.997077 1.552704 1.552704 2.974553 2.528668 2.539603 3.584640 0.000000 4.360377 3.003526 1.552573 2.973631 1.553288 2.536774 3.589668 2.536222 2.535052 0.000000 4.384671 2.993919 2.972128 1.553567 1.553316 3.575030 2.536479 2.533111 2.535512 2.536537 0.000000 1.476533 2.551247 5.097857 4.553106 4.595580 3.843856 3.092608 3.150285 5.380275 5.412635 4.899407 0.000000 4.626046 3.515957 1.108089 3.499369 3.500834 2.183638 3.974057 3.970073 2.190368 2.189763 3.978356 5.987306 0.000000 4.673479 3.508601 3.498740 1.108274 3.501983 3.959825 2.183504 3.971623 2.189187 3.977429 2.189537 5.183623 4.348090 0.000000 4.737410 3.524207 3.501223 3.502668 1.108578 3.974093 3.980030 2.189651 3.977940 2.190876 2.190111 5.248085 4.349657 4.349321 0.000000 2.635844 2.178223 2.202913 3.351252 3.979355 1.107133 2.760841 3.489793 2.784107 3.509931 4.324051 4.050852 2.529896 4.168104 5.026213 0.000000 2.684758 2.190225 2.194107 3.972558 3.364350 1.111532 3.492111 2.773798 3.500543 2.786611 4.328042 4.091248 2.515669 5.017067 4.185915 1.786405 0.000000 2.789768 2.198367 3.982436 2.185174 3.369116 3.496819 1.108407 2.788983 3.500489 4.336815 2.774050 2.812512 5.026211 2.501334 4.187215 3.775622 4.352340 0.000000 2.684223 2.177993 3.370523 2.206992 3.988018 2.764584 1.107316 3.495554 2.799499 4.340199 3.511600 3.338628 4.186603 2.532848 5.032667 2.539646 3.772293 1.785527 0.000000 2.792053 2.195591 3.358868 3.979681 2.199316 2.772332 3.500179 1.110292 4.331065 2.783483 3.505261 3.441656 4.173614 5.024756 2.529358 3.775047 2.553646 3.800321 4.341265 0.000000 2.838121 2.203332 3.982972 3.371541 2.193461 3.499475 2.792376 1.108592 4.339852 3.502991 2.783171 2.867075 5.025939 4.189477 2.514355 4.345321 3.784926 2.587327 3.795042 1.786818 0.000000 5.392470 4.008696 2.196483 2.195421 3.366361 3.499462 3.507450 4.333568 1.108732 2.782260 2.782801 6.410587 2.529573 2.524333 4.187155 3.799404 4.357094 4.350657 3.812003 5.055910 5.061232 0.000000 4.467432 3.386424 2.194667 2.195483 3.985675 2.778414 2.789558 4.336033 1.108484 3.503315 3.504496 5.564088 2.519192 2.521107 5.031785 2.573833 3.791027 3.794197 2.591786 5.054733 5.067352 1.785569 0.000000 4.525900 3.395391 2.195607 3.984148 2.195621 2.791213 4.340349 2.786256 3.504228 1.108956 3.505234 5.616388 2.520142 5.030772 2.522897 3.805141 2.580207 5.064776 5.061676 2.572452 3.792670 3.793223 4.357763 0.000000 5.422503 4.014852 2.195981 3.370094 2.196346 3.505135 4.341001 3.505631 2.783823 1.108735 2.787809 6.439659 2.526972 4.192155 2.524970 4.365911 3.798252 5.059548 5.069198 3.796104 4.357310 2.570377 3.792959 1.784567 0.000000 5.442340 4.007530 3.369788 2.195937 2.195914 4.328952 3.504981 3.502983 2.784843 2.787688 1.108567 6.007141 4.196025 2.522974 2.523566 5.054644 5.057524 3.781463 4.368538 4.361467 3.792281 2.571697 3.794730 3.798198 2.579279 0.000000 4.563730 3.378645 3.981325 2.195286 2.195264 4.322178 2.781721 2.779848 3.503893 3.504943 1.108813 4.735638 5.030110 2.521035 2.522226 5.041882 5.048575 2.557776 3.797751 3.795827 2.569038 3.793705 4.358204 4.358706 3.798813 1.785492 0.000000 1.030137 2.082028 4.040396 4.610749 4.239331 2.561438 3.391447 2.859893 4.840924 4.484167 5.002300 2.086722 4.676325 5.511635 4.974643 2.801721 2.352333 3.767757 3.579346 2.678401 3.277478 5.880258 5.006919 4.398013 5.586409 6.017051 5.269414 0.000000 2.200892 2.906747 5.404005 4.813547 4.375084 4.302721 3.539202 2.911678 5.761781 5.398071 4.802786 1.116558 6.353490 5.481876 4.811852 4.748141 4.447806 3.100255 4.061830 3.106789 2.330826 6.709155 6.134218 5.534780 6.397061 5.894400 4.492132 2.603423 0.000000 2.107586 3.465535 5.934745 5.573189 5.617815 4.548121 4.069653 4.126624 6.295204 6.330786 5.989980 1.104648 6.730651 6.182192 6.251565 4.600795 4.644680 3.830872 4.121981 4.229842 3.881402 7.358794 6.370565 6.429524 7.390839 7.095969 5.839100 2.360576 1.794262 0.000000 2.125546 2.865598 5.339734 4.289506 4.842270 4.233781 2.807512 3.591730 5.299336 5.752453 4.789534 1.104460 6.279285 4.702923 5.547599 4.322751 4.723352 2.265564 2.926117 4.152060 3.194869 6.304248 5.401356 6.145403 6.696667 5.875570 4.505462 2.984879 1.791790 1.776691 0.000000 C11H19N 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 0 146.12439999999998 AuxInfo=1/0/N:12,9,10,11,6,7,8,3,4,5,2,1/E:(2,3,4)(5,6,7)(8,9,10)/rA:31NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s1;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5845641 0.8135376 0.8013222 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= 6105 NPrTT= 30199 LenC2= 5968 LenP2D= 21272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.38D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 157 157 157 157 157 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -484.360399998100 -484.416087708371 -0.055687710270 -484.643873049635 -0.227785341265 -484.646139489891 -0.002266440255 -484.648470297455 -0.002330807564 -484.648492211109 -0.000021913653 -484.648495900015 -0.000003688907 -484.648869042418 -0.000373142403 -484.648869677008 -0.000000634590 -484.648869655635 0.000000021373 -484.648869786241 -0.000000130606 -484.648869787531 -0.000000001290 -484.648869787910 -0.000000000379 -484.648869787900 0.000000000009 -484.648869788 14 4.819642657424e+02 -2.718731511411e+03 9.551992245285e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001385. IVT= 95984 IEndB= 95984 NGot= 4160749568 MDV= 4081757944 LenX= 4081757944 LenY= 4081732539 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= 12561 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 4160749096 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80914348. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.37D-15 1.04D-09 XBig12= 1.05D+02 2.06D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.37D-15 1.04D-09 XBig12= 5.74D+00 3.69D-01. 93 vectors produced by pass 2 Test12= 5.37D-15 1.04D-09 XBig12= 7.87D-03 9.29D-03. 93 vectors produced by pass 3 Test12= 5.37D-15 1.04D-09 XBig12= 1.69D-06 1.15D-04. 40 vectors produced by pass 4 Test12= 5.37D-15 1.04D-09 XBig12= 8.42D-11 7.77D-07. 3 vectors produced by pass 5 Test12= 5.37D-15 1.04D-09 XBig12= 4.94D-15 7.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 415 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.552 -0.434 108.435 0.713 0.693 106.270 190.416 0.455 183.228 0.536 1.591 177.892 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1132.900S 2017-04-27T11:20:01.000+02:00 -13.96615 -9.92075 -9.90114 -9.89103 -9.89034 -9.89002 -9.88001 -9.87991 -9.87892 -9.87787 -9.87745 -9.87593 -0.81364 -0.76609 -0.68453 -0.68379 -0.67170 -0.59715 -0.59018 -0.58115 -0.51605 -0.51370 -0.49866 -0.45666 -0.41896 -0.39324 -0.39269 -0.39139 -0.39014 -0.36819 -0.35963 -0.35032 -0.34533 -0.33650 -0.33404 -0.33209 -0.31337 -0.27993 -0.27746 -0.27525 -0.27349 -0.27284 -0.24835 -0.23465 -0.23236 -0.15338 0.07410 0.07788 0.10250 0.10969 0.11206 0.12160 0.12383 0.12702 0.13369 0.13790 0.14137 0.15185 0.15583 0.16286 0.16590 0.17382 0.18893 0.19212 0.19685 0.20028 0.20751 0.20985 0.21345 0.22125 0.22347 0.23310 0.23571 0.23883 0.24633 0.25618 0.26810 0.27645 0.28262 0.28480 0.29635 0.31027 0.31736 0.32742 0.34520 0.35882 0.36385 0.37694 0.38703 0.40986 0.41346 0.41569 0.43963 0.46691 0.46980 0.47470 0.48303 0.50790 0.51001 0.51563 0.52722 0.53399 0.54334 0.55016 0.55249 0.56892 0.60334 0.69901 0.72188 0.72987 0.73164 0.78359 0.80305 0.82693 0.83699 0.85701 0.87961 0.93313 0.95190 0.95358 0.96352 1.02834 1.04660 1.05100 1.05566 1.06877 1.07851 1.08861 1.11390 1.13503 1.14745 1.17459 1.19207 1.21356 1.21836 1.23339 1.24790 1.25307 1.26252 1.28543 1.38743 1.39253 1.45569 1.49557 1.51499 1.58428 22.45408 22.56939 22.60553 22.60703 22.62068 22.68558 22.68972 22.69000 22.70256 22.70622 22.71512 31.57245 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 N 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 -0.359264 0.382007 -0.085385 -0.088124 -0.087485 -0.532448 -0.529395 -0.506161 -0.448492 -0.448944 -0.451903 -0.664461 0.193531 0.192515 0.190585 0.223739 0.180070 0.196134 0.218609 0.186383 0.201250 0.192219 0.194417 0.189242 0.194350 0.194819 0.190730 0.240583 0.192993 0.216944 0.230942 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N C C C C C C C C C C C -0.118682 0.382007 0.108146 0.104391 0.103100 -0.128639 -0.114652 -0.118528 -0.061857 -0.065352 -0.066354 -0.023582 0.00000 -7.34498896e-02 -9.43051559e-02 3.54697542e-01 1.26551713e+02 -4.33636441e-01 1.08434832e+02 7.12924593e-01 6.93442637e-01 1.06269646e+02 -13.7402 -0.0008 -0.0004 0.0002 22.8129 42.8685 87.2577 176.8362 203.2116 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 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 86.4723 176.6701 203.2050 263.5245 298.6514 300.3727 373.7632 376.2056 390.4463 391.8193 416.4758 434.6971 453.4638 527.9066 630.3735 636.0912 648.2862 700.3269 766.7964 807.6803 814.5532 868.3908 871.0437 877.9105 898.0926 936.4912 942.3474 966.6752 973.3180 975.9153 1031.5638 1039.9963 1046.7632 1048.7783 1094.2651 1096.6174 1097.0181 1101.3370 1108.0919 1112.9082 1127.5234 1165.8019 1180.6761 1189.5422 1254.8821 1270.5278 1277.8542 1287.5218 1288.6483 1301.6993 1305.7837 1312.0538 1322.2015 1339.0285 1341.9206 1348.8977 1355.1056 1360.9069 1435.9297 1449.2670 1449.9687 1456.5690 1461.2224 1463.5753 1466.4464 1470.8482 1482.7327 1499.7256 2882.5749 2947.2656 2953.3231 2959.1927 2961.2062 2962.5460 2970.4668 2987.3319 2990.6594 3002.7694 3011.0045 3017.6139 3019.5368 3022.3268 3026.6685 3027.6561 3036.1609 3075.2993 3424.4933 2.0255 2.1237 1.4236 2.0280 2.1356 2.1011 2.2036 2.6091 4.3622 4.5513 1.8133 1.7417 1.9912 2.6694 2.6118 3.6951 1.9961 3.3051 3.5310 2.7032 2.6700 1.5919 1.5813 1.5467 3.0348 2.0129 1.9955 2.1530 2.1180 2.1496 2.4543 1.6925 1.7194 2.0884 1.0661 1.4182 1.5437 1.2828 1.0150 1.3737 1.4432 3.0374 1.1954 1.1792 1.6402 1.8022 1.8419 2.0135 1.9620 2.0942 1.7899 1.7257 1.3207 1.4298 1.4640 1.5010 1.5927 1.5961 1.1540 1.0904 1.1048 1.1493 1.0934 1.1293 1.0941 1.0707 1.0898 1.0496 1.0560 1.0632 1.0611 1.0640 1.0615 1.0616 1.0617 1.0829 1.0832 1.0830 1.1018 1.1017 1.1009 1.0771 1.1004 1.0996 1.1008 1.0999 1.0739 0.0089 0.0391 0.0346 0.0830 0.1122 0.1117 0.1814 0.2176 0.3918 0.4117 0.1853 0.1939 0.2412 0.4383 0.6115 0.8809 0.4943 0.9551 1.2232 1.0390 1.0437 0.7073 0.7069 0.7024 1.4422 1.0401 1.0440 1.1854 1.1822 1.2063 1.5388 1.0786 1.1100 1.3534 0.7521 1.0049 1.0946 0.9168 0.7343 1.0025 1.0810 2.4322 0.9818 0.9831 1.5218 1.7140 1.7721 1.9666 1.9196 2.0907 1.7981 1.7503 1.3603 1.5104 1.5532 1.6091 1.7232 1.7417 1.4020 1.3494 1.3686 1.4366 1.3755 1.4252 1.3863 1.3648 1.4116 1.3909 5.1696 5.4415 5.4528 5.4895 5.4840 5.4895 5.5193 5.6940 5.7080 5.7536 5.8852 5.9108 5.9140 5.7968 5.9395 5.9389 5.9785 6.1287 7.4203 1.7037 1.2140 0.1624 2.2549 1.2606 0.6128 6.0656 0.0325 0.0540 0.6498 2.1960 5.0714 1.6936 31.0674 27.4483 2.9722 51.0555 5.6994 0.5364 3.7765 2.8298 0.1893 0.0410 0.1122 1.7196 2.9840 1.6053 2.2635 3.8005 0.3181 4.8508 1.9142 0.1056 0.7487 1.2532 2.5969 10.8040 4.5871 0.1407 1.9864 17.9165 25.3269 3.3684 0.2772 3.7276 0.4281 3.0644 0.1337 0.3942 13.1737 4.6384 2.0459 0.0213 1.5275 1.7993 12.3855 1.0604 3.8294 5.7523 0.8177 0.0608 13.0851 16.5293 13.8921 11.3383 4.0547 1.1050 18.7123 105.3059 23.2303 58.5912 17.1718 25.3128 16.5857 49.5724 160.0865 171.4003 40.8307 18.2124 14.5445 25.1957 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