Gaussian 09 GINC-KIMIK2025 CBGUSER 000144955 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 182.15649999999994 0 1 AuxInfo=1/0/N:14,15,12,13,7,8,5,6,11,9,10,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:38NC3C3C3CCCCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s3;s4;s3;s4;s9s10;s5;s6;s7;s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2794.inp" -scrdir="/scratch/" chk=000144955.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000144955 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 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 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 2 5 6 3 4 7 9 8 10 12 16 17 13 18 19 14 20 21 15 22 23 11 24 11 25 26 27 28 29 30 31 32 33 34 35 36 37 38 1.4144 1.4473 1.4475 1.3948 1.3948 1.4942 1.3949 1.4943 1.395 1.5165 1.0949 1.0977 1.5166 1.0946 1.0978 1.5254 1.0912 1.0959 1.5254 1.0909 1.0958 1.3948 1.0854 1.3949 1.0854 1.0862 1.0915 1.0935 1.096 1.0917 1.0934 1.096 1.0941 1.0956 1.0956 1.0942 1.0957 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 1 1 3 2 2 7 2 2 8 1 1 1 12 12 16 1 1 1 13 13 18 3 3 3 14 14 20 4 4 4 15 15 22 3 3 11 4 4 11 9 9 10 5 5 5 27 27 28 6 6 6 30 30 31 7 7 7 33 33 34 8 8 8 36 36 37 1 1 1 2 2 2 3 3 3 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 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 5 6 6 3 4 4 7 9 9 8 10 10 12 16 17 16 17 17 13 18 19 18 19 19 14 20 21 20 21 21 15 22 23 22 23 23 11 24 24 11 25 25 10 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 120.2924 120.2807 119.4239 120.0058 119.9929 120.0013 121.2064 120.0069 118.7867 121.2205 119.9999 118.7796 110.1399 111.2055 110.8077 110.2133 108.5637 105.7989 110.1424 111.3759 110.7465 110.2713 108.4619 105.722 112.2631 112.0064 109.6044 105.0959 110.1399 107.5575 112.2589 111.9791 109.6501 104.9799 110.1705 107.6271 119.992 121.9864 118.0061 119.9937 121.9837 118.0072 120.0061 119.9994 119.9945 112.582 112.7937 109.1413 108.6967 106.6094 106.6687 112.4633 112.7106 109.221 108.6381 106.6955 106.7859 112.4783 109.6336 111.578 106.6661 108.4983 107.7622 112.4765 109.6324 111.5867 106.657 108.4961 107.7671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 2 2 2 6 6 6 2 2 2 5 5 5 1 1 4 4 1 1 3 3 2 2 2 9 9 9 2 2 7 7 2 2 2 10 10 10 2 2 8 8 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 3 3 24 24 4 4 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 9 9 9 9 10 10 10 10 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 3 3 3 3 4 4 4 4 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 3 4 3 4 12 16 17 12 16 17 13 18 19 13 18 19 7 9 7 9 8 10 8 10 14 20 21 14 20 21 11 24 11 24 15 22 23 15 22 23 11 25 11 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 10 26 10 26 9 26 9 26 89.993 -89.9472 -90.6428 89.417 119.1054 -118.4125 -1.0348 -60.2642 62.2179 179.5955 119.0941 -118.2316 -0.8814 -61.5362 61.1381 178.4884 0.0144 -179.9392 179.9546 0.001 -0.053 179.9401 -179.9932 -0.0001 -134.9536 -16.9854 102.3118 45.0006 162.9688 -77.7341 -0.0057 -178.5457 -179.9605 1.4996 -135.0006 -17.2015 102.1957 45.0063 162.8054 -77.7974 0.0039 -178.5395 179.9971 1.4537 -62.2631 61.197 179.5694 174.6722 -61.8677 56.5047 59.2233 -177.3166 -58.9441 -62.2439 60.982 179.5023 174.4348 -62.3393 56.1809 59.1042 -177.6699 -59.1496 -70.034 171.467 52.1662 167.9745 49.4755 -69.8253 52.3978 -66.1012 174.598 -70.0853 171.4289 52.1173 168.0345 49.5487 -69.763 52.4243 -66.0615 174.6269 0.0095 179.9967 178.607 -1.4059 -0.0086 -179.9958 178.592 -1.3952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 228 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 38 38 38 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= 9316 NPrTT= 46137 LenC2= 8836 LenP2D= 29327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.75D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00229 0.00402 0.00430 0.00547 0.00782 0.00805 0.01026 0.01127 0.01209 0.01650 0.01976 0.02154 0.02156 0.02159 0.02174 0.02328 0.02860 0.03411 0.04253 0.04374 0.04677 0.04811 0.05507 0.05518 0.05542 0.05563 0.05583 0.05611 0.05657 0.05695 0.05712 0.05726 0.05869 0.06002 0.09392 0.09632 0.09826 0.09975 0.12976 0.13025 0.13182 0.13438 0.15596 0.15852 0.15921 0.15995 0.15999 0.16000 0.16002 0.16014 0.16021 0.16046 0.16113 0.16152 0.16172 0.16772 0.16983 0.22005 0.22430 0.22582 0.23490 0.23634 0.24666 0.24892 0.25132 0.25209 0.26685 0.28141 0.29866 0.30009 0.30992 0.32183 0.33008 0.33787 0.33818 0.34121 0.34141 0.34150 0.34161 0.34174 0.34218 0.34235 0.34329 0.34337 0.34360 0.34370 0.34427 0.34583 0.34631 0.34641 0.34977 0.35143 0.35327 0.35344 0.35448 0.36131 0.36344 0.38223 0.39268 0.39996 0.42967 0.43489 0.45954 0.46477 0.47304 0.51034 0.51939 RFO step: Lambda=-1.95302176D-08. 1 2 0.00083876 0.00000050 0.00000031 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 2.71403 2.78314 2.78339 2.71558 2.71546 2.88366 2.67703 2.88345 2.67738 2.92986 2.10112 2.08678 2.93000 2.10086 2.08684 2.93349 2.08504 2.09496 2.93342 2.08488 2.09507 2.66448 2.07449 2.66424 2.07450 2.07081 2.08750 2.08975 2.09232 2.08743 2.08952 2.09227 2.08879 2.08988 2.08891 2.08876 2.08982 2.08875 2.11028 2.11164 2.06127 2.09855 2.09975 2.08488 2.13471 2.08182 2.06625 2.13506 2.08178 2.06591 1.98856 1.92111 1.89169 1.90235 1.89777 1.85769 1.98768 1.92009 1.89263 1.90261 1.89800 1.85828 1.98537 1.91206 1.89598 1.91832 1.88557 1.86220 1.98619 1.91298 1.89555 1.91799 1.88535 1.86132 2.11799 2.07569 2.08913 2.11795 2.07541 2.08946 2.08173 2.10069 2.10077 1.92960 1.94304 1.93018 1.88793 1.89131 1.88000 1.92920 1.94243 1.93033 1.88812 1.89152 1.88050 1.93887 1.93478 1.94591 1.88305 1.87338 1.88517 1.93895 1.93430 1.94593 1.88321 1.87341 1.88538 1.15955 -1.98067 -1.98478 1.15819 1.76472 -2.37562 -0.35041 -1.37421 0.76864 2.79384 1.76648 -2.37492 -0.34904 -1.37777 0.76401 2.78989 0.03925 -3.13314 -3.10371 0.00709 0.04202 -3.13167 -3.09821 0.01128 -1.98116 0.17340 2.20145 1.19096 -2.93766 -0.90961 -0.01809 -3.13006 3.09392 -0.01805 -1.98204 0.17337 2.20063 1.19138 -2.93640 -0.90913 -0.01951 -3.13155 3.09126 -0.02079 -1.06022 1.03877 3.12816 3.06989 -1.11430 0.97509 1.05152 -3.13267 -1.04328 -1.05941 1.03915 3.12887 3.07245 -1.11217 0.97754 1.05312 -3.13151 -1.04179 -1.02987 -3.12341 1.05887 3.10216 1.00863 -1.09228 1.07655 -1.01698 -3.11789 -1.03092 -3.12440 1.05792 3.09957 1.00610 -1.09477 1.07531 -1.01816 -3.11902 0.01026 -3.13183 3.12200 -0.02008 0.00888 -3.13222 3.12069 -0.02041 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 -0.00003 -0.00002 0.00005 0.00004 -0.00004 0.00001 -0.00004 -0.00006 -0.00011 0.00009 0.00004 -0.00007 0.00012 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00004 -0.00006 0.00004 -0.00002 0.00004 0.00004 0.00010 0.00001 -0.00010 0.00003 -0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00008 0.00000 0.00001 0.00004 0.00003 0.00001 -0.00089 -0.00084 0.00109 0.00114 0.00199 0.00195 0.00205 0.00007 0.00002 0.00012 -0.00020 -0.00011 -0.00023 0.00173 0.00181 0.00170 0.00005 0.00012 0.00000 0.00007 -0.00048 -0.00021 -0.00043 -0.00016 -0.00012 -0.00015 -0.00015 -0.00018 -0.00021 -0.00021 0.00006 0.00003 0.00012 0.00010 0.00063 0.00055 0.00069 0.00035 0.00028 0.00042 0.00012 0.00004 0.00039 0.00030 -0.00027 -0.00035 -0.00032 -0.00034 -0.00042 -0.00039 -0.00036 -0.00044 -0.00041 -0.00024 -0.00012 -0.00022 -0.00038 -0.00026 -0.00036 -0.00034 -0.00022 -0.00032 -0.00003 -0.00002 -0.00004 -0.00004 -0.00004 -0.00005 0.00002 0.00002 0.00001 0.00005 0.00005 0.00003 0.00020 0.00020 0.00019 0.00008 0.00008 0.00006 -0.00010 -0.00004 -0.00007 -0.00002 0.00000 -0.00005 0.00009 0.00004 2.71407 2.78310 2.78337 2.71553 2.71545 2.88366 2.67705 2.88339 2.67739 2.92986 2.10113 2.08679 2.93000 2.10089 2.08683 2.93350 2.08505 2.09496 2.93347 2.08492 2.09505 2.66447 2.07450 2.66425 2.07451 2.07081 2.08750 2.08975 2.09232 2.08743 2.08952 2.09226 2.08879 2.08988 2.08891 2.08876 2.08982 2.08875 2.11026 2.11149 2.06144 2.09870 2.09958 2.08491 2.13472 2.08180 2.06627 2.13499 2.08177 2.06599 1.98839 1.92128 1.89168 1.90231 1.89782 1.85771 1.98785 1.92013 1.89244 1.90256 1.89804 1.85825 1.98535 1.91211 1.89602 1.91829 1.88558 1.86216 1.98613 1.91288 1.89564 1.91803 1.88528 1.86144 2.11799 2.07568 2.08913 2.11793 2.07540 2.08948 2.08174 2.10068 2.10077 1.92956 1.94298 1.93022 1.88791 1.89135 1.88004 1.92931 1.94244 1.93023 1.88815 1.89152 1.88047 1.93884 1.93479 1.94591 1.88306 1.87339 1.88518 1.93887 1.93430 1.94594 1.88325 1.87343 1.88539 1.15866 -1.98150 -1.98368 1.15933 1.76671 -2.37367 -0.34836 -1.37415 0.76866 2.79396 1.76628 -2.37503 -0.34927 -1.37605 0.76583 2.79159 0.03930 -3.13302 -3.10371 0.00716 0.04154 -3.13188 -3.09864 0.01112 -1.98128 0.17325 2.20130 1.19078 -2.93787 -0.90982 -0.01803 -3.13003 3.09404 -0.01796 -1.98141 0.17393 2.20132 1.19173 -2.93611 -0.90872 -0.01938 -3.13152 3.09164 -0.02049 -1.06049 1.03842 3.12784 3.06955 -1.11473 0.97470 1.05116 -3.13311 -1.04369 -1.05965 1.03903 3.12865 3.07207 -1.11244 0.97718 1.05278 -3.13173 -1.04211 -1.02990 -3.12343 1.05883 3.10212 1.00859 -1.09234 1.07657 -1.01696 -3.11788 -1.03088 -3.12435 1.05796 3.09977 1.00630 -1.09458 1.07539 -1.01808 -3.11896 0.01016 -3.13187 3.12193 -0.02010 0.00889 -3.13227 3.12079 -0.02037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.004184 0.000839 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.801182e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 2 5 6 3 4 7 9 8 10 12 16 17 13 18 19 14 20 21 15 22 23 11 24 11 25 26 27 28 29 30 31 32 33 34 35 36 37 38 1.4362 1.4728 1.4729 1.437 1.437 1.526 1.4166 1.5259 1.4168 1.5504 1.1119 1.1043 1.5505 1.1117 1.1043 1.5523 1.1034 1.1086 1.5523 1.1033 1.1087 1.41 1.0978 1.4099 1.0978 1.0958 1.1047 1.1058 1.1072 1.1046 1.1057 1.1072 1.1053 1.1059 1.1054 1.1053 1.1059 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 5 1 1 3 2 2 7 2 2 8 1 1 1 12 12 16 1 1 1 13 13 18 3 3 3 14 14 20 4 4 4 15 15 22 3 3 11 4 4 11 9 9 10 5 5 5 27 27 28 6 6 6 30 30 31 7 7 7 33 33 34 8 8 8 36 36 37 1 1 1 2 2 2 3 3 3 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 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 5 6 6 3 4 4 7 9 9 8 10 10 12 16 17 16 17 17 13 18 19 18 19 19 14 20 21 20 21 21 15 22 23 22 23 23 11 24 24 11 25 25 10 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 120.9099 120.988 118.1019 120.2382 120.3069 119.4549 122.3101 119.2795 118.3877 122.3301 119.277 118.3681 113.936 110.0717 108.3859 108.9964 108.7345 106.438 113.8856 110.013 108.4397 109.0118 108.7476 106.4716 113.7534 109.5532 108.6318 109.9119 108.0354 106.696 113.8006 109.6059 108.6067 109.8926 108.0223 106.6459 121.3518 118.9282 119.6984 121.3494 118.912 119.7171 119.2743 120.3606 120.3651 110.5581 111.3279 110.5912 108.1706 108.3642 107.7162 110.5352 111.2933 110.5999 108.1813 108.3764 107.7446 111.0889 110.855 111.4925 107.8907 107.3366 108.0121 111.0936 110.8271 111.4937 107.9002 107.3384 108.0242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 5 5 6 6 2 2 2 6 6 6 2 2 2 5 5 5 1 1 4 4 1 1 3 3 2 2 2 9 9 9 2 2 7 7 2 2 2 10 10 10 2 2 8 8 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 3 3 24 24 4 4 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 9 9 9 9 10 10 10 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 3 3 3 3 4 4 4 4 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 3 4 3 4 12 16 17 12 16 17 13 18 19 13 18 19 7 9 7 9 8 10 8 10 14 20 21 14 20 21 11 24 11 24 15 22 23 15 22 23 11 25 11 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 10 26 10 26 9 26 9 66.4375 -113.4838 -113.7193 66.3595 101.111 -136.1128 -20.077 -78.7366 44.0396 160.0754 101.2118 -136.0729 -19.9986 -78.9407 43.7746 159.8489 2.2486 -179.5159 -177.8295 0.406 2.4076 -179.4317 -177.5143 0.6464 -113.5123 9.935 126.1336 68.2372 -168.3156 -52.117 -1.0364 -179.3392 177.2685 -1.0343 -113.5625 9.9336 126.0871 68.2608 -168.2431 -52.0896 -1.1178 -179.4248 177.1159 -1.1911 -60.7462 59.5173 179.2305 175.8917 -63.8449 55.8684 60.2478 -179.4888 -59.7755 -60.6997 59.539 179.2711 176.0384 -63.7229 56.0092 60.3391 -179.4221 -59.6901 -59.0074 -178.9581 60.6686 177.7408 57.7901 -62.5832 61.6819 -58.2687 -178.6421 -59.0676 -179.0149 60.6145 177.5922 57.645 -62.7256 61.611 -58.3363 -178.7069 0.5876 -179.4405 178.8775 -1.1506 0.509 -179.4629 178.8026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:14,15,12,13,7,8,5,6,11,9,10,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:38NC3C3C3CCCCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s3;s4;s3;s4;s9s10;s5;s6;s7;s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.414386 0.000000 2.432899 1.394778 0.000000 2.432776 1.394820 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H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.15891 0.83133 0.78329 0.74188 0.92410 1.30891 0.91734 0.02721 0.47932 0.05852 1.17432 0.81372 0.75473 0.39412 0.83868 0.94463 0.82101 -0.02322 0.05143 0.23590 1.17436 0.81372 0.76060 0.35791 0.93235 0.91997 0.75775 -0.20382 -0.14555 0.20297 1.17436 0.81372 0.76054 0.35767 0.92840 0.92382 0.75790 -0.18441 -0.16524 0.20307 1.17427 0.81424 0.73351 0.60598 0.90276 0.91760 0.83625 0.12287 0.12874 0.13029 1.17427 0.81424 0.73340 0.60637 0.91072 0.90941 0.83653 0.14163 0.11068 0.12972 1.17418 0.81416 0.72298 0.63935 0.93059 0.87253 0.90791 0.19959 0.09427 0.15857 1.17418 0.81416 0.72298 0.63936 0.92663 0.87661 0.90802 0.20343 0.08957 0.15865 1.17431 0.81399 0.74941 0.54697 0.93408 0.93522 0.77910 0.08001 0.13221 0.25221 1.17431 0.81399 0.74940 0.54701 0.93071 0.93853 0.77907 0.04647 0.16568 0.25224 1.17437 0.81406 0.75217 0.53504 0.94358 0.92803 0.75664 0.16132 -0.01664 0.24797 1.17420 0.81427 0.72593 0.68234 0.90889 0.90321 0.91982 0.19385 0.17524 0.22830 1.17420 0.81427 0.72599 0.68205 0.91842 0.89345 0.91959 0.21807 0.15070 0.22793 1.17422 0.81431 0.72615 0.68264 0.91474 0.90157 0.90467 0.19893 0.19739 0.19842 1.17422 0.81431 0.72611 0.68288 0.92086 0.89541 0.90474 0.21072 0.18578 0.19842 0.52438 0.27550 0.51823 0.26180 0.52448 0.27508 0.51824 0.26164 0.51961 0.24198 0.51706 0.26299 0.51986 0.24216 0.51707 0.26273 0.52222 0.24614 0.52222 0.24626 0.52244 0.25248 0.51781 0.23832 0.51729 0.26116 0.51470 0.27270 0.51768 0.23896 0.51733 0.26136 0.51472 0.27309 0.51813 0.27019 0.51610 0.26735 0.51376 0.26164 0.51810 0.27022 0.51608 0.26740 0.51381 0.26144 -0.6595 -0.0576 0.0049 0.6620 -90.9242 -90.6734 -94.1371 -0.0578 -0.1142 0.9477 0.9873 1.2382 -2.2255 -0.0578 -0.1142 0.9477 43.7504 4.5861 0.0499 14.0280 1.7717 -1.0329 0.5004 0.0621 1.0314 4.6148 -1999.4253 -2160.9500 -518.7887 10.0131 -0.5753 10.9629 24.0448 -0.7111 5.7923 -692.3184 -450.4878 -457.1827 1.3367 -2.5232 1.1849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:14,15,12,13,7,8,5,6,11,9,10,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:38NC3C3C3CCCCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s3;s4;s3;s4;s9s10;s5;s6;s7;s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.436204 0.000000 2.491268 1.437023 0.000000 2.492071 1.436959 2.482077 0.000000 1.472772 2.530782 3.223253 3.591536 0.000000 1.472906 2.531875 3.593450 3.225156 2.526287 0.000000 2.976735 2.595721 1.525966 3.900152 3.275741 3.969872 0.000000 2.978619 2.595818 3.900123 1.525857 3.967340 3.279448 5.191332 0.000000 3.777951 2.462333 1.416626 2.836515 4.538582 4.809123 2.528026 4.360580 0.000000 3.778605 2.462406 2.836542 1.416809 4.807568 4.540362 4.360841 2.527830 2.433070 0.000000 4.289746 2.853542 2.464415 2.464438 5.202139 5.203564 3.840724 3.840388 1.409980 1.409854 0.000000 2.534891 3.501803 4.452220 4.098280 1.550414 3.285170 4.742550 3.966383 5.615928 5.354254 6.008904 0.000000 2.534340 3.503007 4.100967 4.454250 3.286337 1.550488 3.971151 4.746601 5.356285 5.617787 6.010447 4.332483 0.000000 4.000858 3.659678 2.578106 4.868610 3.780079 5.197061 1.552334 6.149545 3.199715 5.197537 4.520152 5.072828 5.265006 0.000000 4.002656 3.660760 4.871438 2.578677 5.195064 3.783897 6.153787 1.552298 5.200190 3.200477 4.521720 5.259362 5.078295 7.310253 0.000000 2.128213 3.344104 3.846678 4.526263 1.111866 2.705744 3.491117 4.890881 5.237210 5.748432 6.053235 2.182267 2.955927 3.980610 5.970867 0.000000 2.101055 2.595878 2.853533 3.725806 1.104274 3.416259 2.777731 4.399127 4.060197 4.710758 4.857640 2.173244 4.059243 2.900948 5.745445 1.774979 0.000000 2.127483 3.344009 4.526387 3.847963 2.703135 1.111728 4.890635 3.494657 5.748686 5.238633 6.053988 2.952014 2.182430 5.969249 3.984388 2.808341 3.759585 0.000000 2.101885 2.598328 3.729934 2.857075 3.416229 1.104308 4.404382 2.783088 4.714601 4.063652 4.860974 4.057337 2.173505 5.749433 2.906298 3.762199 4.198852 1.775283 0.000000 2.490899 2.676146 2.161704 4.101608 2.663576 3.291499 1.103355 5.165456 3.430831 4.865121 4.614708 4.209793 3.095413 2.189472 6.096189 2.605766 2.439950 4.140950 3.930709 0.000000 3.796335 3.331136 2.153720 4.518570 4.275718 4.536065 1.108603 5.866193 2.751380 4.795477 4.091072 5.776427 4.265019 2.168951 6.632794 4.371487 3.867795 5.546704 4.839233 1.774604 0.000000 2.494465 2.677349 4.102392 2.162222 3.289638 2.669195 5.166025 1.103273 4.865492 3.431078 4.614916 3.090033 4.215581 6.092499 2.189132 4.142251 3.926268 2.610883 2.446585 4.924955 5.935819 0.000000 3.798366 3.330695 4.516668 2.153345 4.533085 4.279650 5.863530 1.108664 4.793251 2.750486 4.089367 4.260477 5.780390 6.624838 2.168794 5.545959 4.832560 4.375643 3.873310 5.932821 6.603601 1.774010 0.000000 4.659270 3.453622 2.171731 3.934221 5.284581 5.686327 2.700318 5.458253 1.097775 3.428340 2.174134 6.451297 6.030610 3.062458 6.262365 5.869567 4.675322 6.663166 5.651184 3.757970 2.624483 5.945629 5.866665 0.000000 4.660014 3.453580 3.934245 2.171723 5.684640 5.286130 5.458523 2.699754 3.428482 1.097779 2.174226 6.028281 6.452915 6.259292 3.061746 6.662914 5.647135 5.871132 4.678229 5.945239 5.869245 3.757606 2.623922 4.335800 0.000000 5.385571 3.949367 3.455467 3.455554 6.270894 6.272179 4.707002 4.706696 2.179629 2.179563 1.095825 7.042285 7.043555 5.240547 5.241979 7.123682 5.865155 7.124489 5.868276 5.572288 4.819680 5.572420 4.818090 2.507816 2.508078 0.000000 2.819854 3.379739 4.393021 3.640410 2.197019 3.729787 4.981204 3.413244 5.352038 4.778321 5.528935 1.104658 4.993097 5.265070 4.831550 3.104088 2.519470 3.486169 4.264758 4.669732 6.034571 2.689138 3.460138 6.244138 5.332624 6.500187 0.000000 2.823038 3.970465 5.097536 4.428954 2.207678 3.056689 5.428248 3.979010 6.293799 5.782712 6.595501 1.105848 4.128425 5.958243 5.042682 2.562952 3.103672 2.374995 3.792632 4.774900 6.384393 2.936160 4.355996 7.190918 6.370926 7.647321 1.790269 0.000000 3.480602 4.425534 5.184336 5.102033 2.199358 4.244076 5.257696 5.026545 6.340995 6.285912 6.831976 1.107210 5.092002 5.306754 6.348572 2.500948 2.518203 3.866995 5.100117 4.705641 6.317006 4.167947 5.219387 7.077690 6.973194 7.836466 1.793563 1.787175 0.000000 2.818378 3.380495 3.643471 4.394614 3.730612 2.196762 3.419964 4.984762 4.780495 5.353444 5.530184 4.992888 1.104618 4.839477 5.270789 3.489424 4.266502 3.103990 2.519983 2.697274 3.466804 4.674930 6.037717 5.335299 6.245248 6.501075 5.551471 4.968311 5.761207 0.000000 2.821849 3.970802 4.430196 5.098468 3.057779 2.207215 3.981607 5.430836 5.783438 6.294628 6.596002 4.128673 1.105726 5.047174 5.962262 2.378629 3.794851 2.561800 3.103468 2.939220 4.357486 4.779115 6.386769 6.371930 7.191601 7.647617 4.968744 3.988470 4.680526 1.790260 0.000000 3.480326 4.426841 5.105049 5.186771 4.245156 2.199511 5.031920 5.262706 6.288369 6.343274 6.833879 5.091748 1.107181 6.354651 5.313371 3.871080 5.101866 2.502197 2.518049 4.173875 5.225218 4.712343 6.322237 6.976005 7.079752 7.838083 5.760990 4.679962 5.851482 1.793644 1.787377 0.000000 4.750187 4.109005 2.847575 5.111551 4.666830 5.989062 2.205968 6.499290 2.946294 5.139020 4.222441 5.870388 6.142293 1.105339 7.640226 5.002806 3.739270 6.811004 6.403168 3.112448 2.530321 6.609439 6.876780 2.507404 6.145681 4.745602 5.895102 6.795426 6.130226 5.622208 6.036702 7.220084 0.000000 4.694586 4.570912 3.530215 5.862312 4.333930 5.747851 2.203437 7.100674 4.189232 6.250871 5.553771 5.657775 5.552160 1.105918 8.223264 4.261929 3.525803 6.489570 6.397128 2.528273 2.504814 6.955648 7.629625 3.922903 7.325079 6.244533 6.008736 6.503223 5.758485 5.109001 5.164675 6.603399 1.787704 0.000000 3.804422 3.614389 2.866422 4.763096 3.256975 5.132981 2.211117 5.891071 3.598899 5.218576 4.743165 4.335996 5.419682 1.105404 7.201380 3.567930 2.219253 5.743524 5.772141 2.568043 3.103142 5.734211 6.247415 3.682604 6.232775 5.518154 4.484879 5.316489 4.441443 5.208624 5.126924 6.525308 1.780976 1.789134 0.000000 4.752377 4.110839 5.115488 2.848876 5.987697 4.670710 6.504856 2.205985 5.143029 2.947935 4.225202 6.137428 5.875999 7.641494 1.105323 6.813003 6.399791 5.006512 3.744567 6.614331 6.886414 3.112164 2.529712 6.150177 2.507034 4.748188 5.615220 6.032902 7.214701 5.901208 6.799718 6.136779 7.823731 8.602685 7.607557 0.000000 4.695684 4.571198 5.864091 3.530317 5.744385 4.337309 7.103544 2.203026 6.252725 4.189880 5.554992 5.544378 5.663105 8.221260 1.105883 6.489905 6.391485 4.265513 3.530578 6.957945 7.636552 2.526552 2.504604 7.327349 3.922670 6.245870 5.098538 5.158152 6.594800 6.014368 6.506868 5.765525 8.599442 9.119972 8.024255 1.787771 0.000000 3.806065 3.615817 4.767477 2.866764 5.132006 3.260580 5.898052 2.211038 5.222473 3.599359 4.745076 5.414758 4.342105 7.204939 1.105320 5.746660 5.769925 3.571420 2.223869 5.740833 6.258213 2.568569 3.102988 6.237462 3.681110 5.519744 5.201601 5.122426 6.520403 4.491618 5.321382 4.448540 7.609934 8.030316 7.215940 1.780916 1.789176 0.000000 0.5887409 0.5602486 0.3764282 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= 194 194 194 194 194 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 9316 NPrTT= 46137 LenC2= 8846 LenP2D= 29155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.11D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 194 194 194 194 194 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -600.776245051939 -600.910497865786 -0.134252813847 -601.158816203402 -0.248318337616 -601.159101255062 -0.000285051660 -601.160969822074 -0.001868567012 -601.160983521611 -0.000013699537 -601.160989517821 -0.000005996209 -601.161143502509 -0.000153984688 -601.161143768410 -0.000000265901 -601.161143820884 -0.000000052474 -601.161143970259 -0.000000149376 -601.161143982366 -0.000000012106 -601.161143982544 -0.000000000179 -601.161143982568 -0.000000000023 -601.161143982587 -0.000000000020 -601.161143983 15 5.990296442223e+02 -3.517407712625e+03 1.256284116629e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329285. IVT= 136226 IEndB= 136226 NGot= 939524096 MDV= 753017400 LenX= 753017400 LenY= 752978543 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.59468960e-01 -2.26754991e-02 1.92724058e-03 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 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 1 1 1 1 1 1 1 1 0.010719823 0.001265052 -0.000067685 -0.008434282 -0.000865368 -0.000013326 0.003349069 -0.016145295 -0.002560974 0.000065731 0.016555001 0.002599989 0.001326844 0.007757196 -0.001703556 0.003564541 -0.007706611 0.001053867 -0.002224114 -0.009403697 0.007448944 -0.004172847 0.008680650 -0.007802824 0.012478954 0.002107896 -0.002614242 0.012762963 0.000648826 0.002552243 0.009254161 0.001103414 0.000029198 -0.015224086 0.001712472 0.016715384 -0.014060444 -0.004850865 -0.016149649 0.003550346 -0.011301550 -0.000953742 0.001134888 0.011983095 0.001162358 -0.007628465 -0.010192789 0.001909657 0.006978631 -0.000123894 0.000068404 -0.009761762 0.008377150 -0.001509322 0.006757854 0.001709298 -0.000153862 -0.008093306 0.006946497 -0.002852151 -0.000795586 -0.004272782 -0.007456718 -0.006433712 -0.008518665 0.003031153 -0.001735186 0.003977832 0.007467085 0.001488667 -0.007554382 0.000097451 -0.000189691 0.007707727 -0.000100058 0.007007697 0.000775612 -0.000004013 0.004537011 0.004880569 -0.001271248 -0.004055380 0.000213379 -0.005858357 -0.006447311 -0.000276840 0.006805272 0.005420979 -0.003752282 0.001079037 -0.004120206 -0.001258520 0.005911210 -0.006391945 -0.001128363 -0.006748767 0.007266537 -0.001010833 -0.000043807 -0.002591033 -0.007062256 0.000760899 0.000699643 0.002622752 0.005028773 0.006833014 0.002554522 0.000028319 -0.004035602 0.006284632 -0.000745415 0.001197607 -0.002438583 -0.005139528 0.016715384 0.006315218 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -601.184983489654 -601.185008931080 -0.000025441425 -601.185008907259 0.000000023821 -601.185008974598 -0.000000067339 -601.185008988983 -0.000000014385 -601.185008990320 -0.000000001337 -601.185008990346 -0.000000000026 -601.185008990349 -0.000000000003 -601.185008990 8 5.978242100189e+02 -3.481287445513e+03 1.238894804756e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329285. IVT= 136226 IEndB= 136226 NGot= 939524096 MDV= 753017400 LenX= 753017400 LenY= 752978543 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.980520 -9.925422 -9.918592 -9.918584 -9.898263 -9.898221 -9.890721 -9.888460 -9.888422 -9.888209 -9.888184 -9.881008 -9.881005 -9.878064 -9.877995 -0.834855 -0.759755 -0.712216 -0.686149 -0.681609 -0.666819 -0.635099 -0.622776 -0.572225 -0.560373 -0.559209 -0.535779 -0.495330 -0.490653 -0.450655 -0.423248 -0.419097 -0.413855 -0.391278 -0.379224 -0.378499 -0.369597 -0.368147 -0.362685 -0.349211 -0.337965 -0.337815 -0.332963 -0.322291 -0.319311 -0.317994 -0.316116 -0.303261 -0.295387 -0.291670 -0.288560 -0.283874 -0.275845 -0.273424 -0.212252 -0.199346 -0.146989 -0.025111 -0.021374 0.076877 0.082442 0.088451 0.090243 0.099294 0.102648 0.107201 0.121330 0.124957 0.133286 0.133823 0.138541 0.147948 0.153655 0.154156 0.162207 0.164508 0.166663 0.171330 0.172966 0.181455 0.182918 0.185256 0.189495 0.190966 0.197481 0.206124 0.207755 0.210780 0.213722 0.224696 0.231096 0.248228 0.249450 0.253610 0.265286 0.270473 0.282529 0.286550 0.288010 0.289832 0.303548 0.306911 0.317655 0.319093 0.327075 0.335354 0.339075 0.368190 0.376017 0.377259 0.387592 0.388789 0.400074 0.405552 0.415787 0.416801 0.426600 0.433098 0.435584 0.453578 0.455790 0.463310 0.469032 0.476364 0.482673 0.485804 0.517490 0.528571 0.533582 0.547915 0.562078 0.592964 0.599859 0.645532 0.651464 0.668038 0.673101 0.695062 0.756807 0.758589 0.784991 0.832221 0.839210 0.891770 0.906673 0.932002 0.932676 0.935328 0.956577 0.981581 0.983061 1.000717 1.013872 1.021374 1.033527 1.052598 1.072901 1.082875 1.085813 1.093370 1.107442 1.110223 1.112448 1.114514 1.149109 1.158782 1.159279 1.180854 1.188682 1.216911 1.235777 1.238465 1.270282 1.286013 1.343121 1.349657 1.384777 1.404491 1.460680 1.468638 1.605367 22.338041 22.543280 22.567140 22.576663 22.589578 22.609658 22.630048 22.646767 22.665229 22.675043 22.678565 22.720905 22.731655 22.816445 31.619191 22.047870 15.956327 15.958888 15.959393 15.954016 15.955525 15.955378 15.957127 15.957166 15.954245 15.954866 15.957493 15.957722 15.956969 15.956971 1.736225 1.505712 1.409470 1.455586 1.406256 1.463197 1.538245 1.550061 1.342351 1.446313 1.423959 1.390108 1.407015 1.421484 1.134534 1.080571 1.155010 1.100260 1.067369 1.036117 1.026902 1.136675 1.043544 1.087123 1.288937 1.153069 1.150001 1.211220 1.194480 1.138532 1.179482 1.126150 1.106196 1.122670 1.157707 1.150966 1.128491 1.360554 1.388619 1.253857 1.219759 1.777372 1.401151 1.515864 1.066607 1.088758 1.028999 1.271154 1.255488 1.340695 1.065105 1.226715 1.366320 1.100543 1.124901 1.131208 0.957237 1.184717 1.152185 1.009648 1.185973 1.076188 0.968680 0.869452 1.013962 0.902830 1.193762 1.266403 1.317186 1.178889 1.323579 1.228754 1.206447 1.189535 1.121636 1.138808 1.422084 1.370841 1.150971 1.171438 1.266832 1.557233 1.259544 1.323433 1.374090 1.289088 1.627949 1.540779 1.560067 1.594766 1.566512 1.857412 1.727897 2.203298 1.992666 1.797218 1.984350 2.460873 2.016695 2.446241 2.156695 2.276671 2.064259 2.115676 1.603083 1.926881 1.980278 2.247408 1.951945 2.238504 2.051755 1.570644 2.047887 2.336575 1.930629 1.716846 1.803148 2.471932 3.334270 1.861798 2.073927 1.955264 2.168829 2.065526 2.569467 2.444814 2.324865 2.581641 2.921785 3.060669 2.886739 3.063915 2.992158 3.024977 2.842063 2.842994 2.899530 2.999672 2.960780 3.060385 2.664353 2.610176 2.562403 2.648643 2.566766 2.647462 2.608992 2.630725 2.669462 2.561224 2.643415 2.590270 2.825940 2.660225 2.718877 2.699820 2.859145 2.861969 2.709112 2.825319 2.821604 2.729422 2.755798 2.814888 2.962463 4.359767 57.411025 57.407625 57.408519 57.410344 57.410431 57.405318 57.403542 57.378192 57.383875 57.382652 57.394025 57.394380 57.396702 57.383853 80.070121 5.978242100189D+02 PT5285S 2017-07-21T22:56:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 H H H H H H H H -0.230813 -0.005309 0.429737 0.430158 -0.366525 -0.366961 -0.514122 -0.513578 -0.397501 -0.397427 -0.296532 -0.726043 -0.724671 -0.713036 -0.713446 0.200120 0.219972 0.200446 0.220123 0.238411 0.219953 0.237980 0.220192 0.231634 0.231511 0.225072 0.243872 0.221550 0.212596 0.243360 0.221316 0.212188 0.211678 0.216545 0.224601 0.211676 0.216518 0.224753 0.00000 -9.89822 -9.89072 -9.88846 -9.88842 -9.88821 -9.88818 -9.88101 -9.88100 -9.87806 -9.87799 -0.83486 -0.75976 -0.71222 -0.68615 -0.68161 -0.66682 -0.63510 -0.62278 -0.57222 -0.56037 -0.55921 -0.53578 -0.49533 -0.49065 -0.45066 -0.42325 -0.41910 -0.41386 -0.39128 -0.37922 -0.37850 -0.36960 -0.36815 -0.36268 -0.34921 -0.33796 -0.33782 -0.33296 -0.32229 -0.31931 -0.31799 -0.31612 -0.30326 -0.29539 -0.29167 -0.28856 -0.28387 -0.27585 -0.27342 -0.21225 -0.19935 -0.14699 -0.02511 -0.02137 0.07688 0.08244 0.08845 0.09024 0.09929 0.10265 0.10720 0.12133 0.12496 0.13329 0.13382 0.13854 0.14795 0.15365 0.15416 0.16221 0.16451 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1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.15902 0.83128 0.78725 0.77017 0.91334 1.22130 0.97049 0.06196 0.37978 0.15925 1.17442 0.81381 0.75194 0.44632 0.81669 0.92549 0.81020 -0.05455 0.04120 0.23628 1.17442 0.81384 0.75516 0.41187 0.91443 0.89780 0.75994 -0.18160 -0.18773 0.21831 1.17442 0.81384 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182.15649999999994 AuxInfo=1/0/N:14,15,12,13,7,8,5,6,11,9,10,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:38NC3C3C3CCCCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s3;s4;s3;s4;s9s10;s5;s6;s7;s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000144955 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H23N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.15649999999994 0 1 AuxInfo=1/0/N:14,15,12,13,7,8,5,6,11,9,10,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:38NC3C3C3CCCCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s3;s4;s3;s4;s9s10;s5;s6;s7;s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17045.inp" -scrdir="/scratch/" chk=000144955-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 000144955 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 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 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000163 0.000044 0.020355 0.006372 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.042324e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1043.3834315742 196 452 196 57 57 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:14,15,12,13,7,8,5,6,11,9,10,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:38NC3C3C3CCCCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s3;s4;s3;s4;s9s10;s5;s6;s7;s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.436204 0.000000 2.491268 1.437022 0.000000 2.492071 1.436959 2.482077 0.000000 1.472773 2.530782 3.223254 3.591536 0.000000 1.472906 2.531876 3.593451 3.225156 2.526287 0.000000 2.976736 2.595720 1.525966 3.900151 3.275741 3.969872 0.000000 2.978619 2.595819 3.900122 1.525857 3.967340 3.279448 5.191331 0.000000 3.777951 2.462333 1.416626 2.836515 4.538583 4.809124 2.528026 4.360580 0.000000 3.778605 2.462406 2.836542 1.416809 4.807569 4.540362 4.360841 2.527830 2.433070 0.000000 4.289746 2.853542 2.464415 2.464437 5.202139 5.203564 3.840723 3.840389 1.409979 1.409855 0.000000 2.534891 3.501803 4.452220 4.098279 1.550414 3.285171 4.742549 3.966383 5.615928 5.354254 6.008904 0.000000 2.534340 3.503007 4.100968 4.454250 3.286337 1.550488 3.971151 4.746601 5.356285 5.617787 6.010447 4.332483 0.000000 4.000858 3.659677 2.578106 4.868610 3.780079 5.197061 1.552334 6.149545 3.199716 5.197538 4.520151 5.072827 5.265007 0.000000 4.002655 3.660760 4.871438 2.578677 5.195064 3.783897 6.153786 1.552299 5.200190 3.200476 4.521719 5.259362 5.078295 7.310253 0.000000 2.128213 3.344103 3.846679 4.526263 1.111865 2.705744 3.491117 4.890880 5.237210 5.748432 6.053235 2.182267 2.955927 3.980610 5.970867 0.000000 2.101055 2.595877 2.853534 3.725806 1.104274 3.416260 2.777731 4.399127 4.060198 4.710758 4.857641 2.173243 4.059243 2.900948 5.745445 1.774979 0.000000 2.127482 3.344008 4.526386 3.847962 2.703134 1.111727 4.890635 3.494656 5.748686 5.238632 6.053988 2.952014 2.182430 5.969249 3.984388 2.808340 3.759584 0.000000 2.101885 2.598328 3.729934 2.857075 3.416229 1.104308 4.404382 2.783088 4.714601 4.063652 4.860974 4.057337 2.173505 5.749433 2.906297 3.762199 4.198852 1.775283 0.000000 2.490899 2.676146 2.161704 4.101607 2.663575 3.291499 1.103355 5.165455 3.430831 4.865122 4.614708 4.209793 3.095413 2.189473 6.096189 2.605766 2.439951 4.140949 3.930709 0.000000 3.796336 3.331136 2.153721 4.518570 4.275718 4.536065 1.108603 5.866193 2.751381 4.795477 4.091072 5.776426 4.265019 2.168951 6.632794 4.371487 3.867795 5.546703 4.839233 1.774604 0.000000 2.494464 2.677350 4.102392 2.162222 3.289638 2.669196 5.166025 1.103273 4.865493 3.431078 4.614916 3.090033 4.215581 6.092499 2.189132 4.142251 3.926268 2.610883 2.446585 4.924955 5.935819 0.000000 3.798365 3.330694 4.516668 2.153345 4.533085 4.279650 5.863529 1.108664 4.793251 2.750485 4.089367 4.260477 5.780390 6.624837 2.168793 5.545958 4.832560 4.375642 3.873309 5.932821 6.603600 1.774009 0.000000 4.659270 3.453622 2.171730 3.934220 5.284581 5.686327 2.700318 5.458253 1.097774 3.428341 2.174134 6.451297 6.030610 3.062458 6.262365 5.869567 4.675322 6.663165 5.651183 3.757970 2.624482 5.945629 5.866665 0.000000 4.660014 3.453580 3.934245 2.171723 5.684641 5.286130 5.458522 2.699755 3.428481 1.097778 2.174226 6.028281 6.452916 6.259292 3.061746 6.662914 5.647135 5.871132 4.678229 5.945239 5.869245 3.757607 2.623922 4.335800 0.000000 5.385571 3.949367 3.455467 3.455553 6.270894 6.272179 4.707001 4.706697 2.179628 2.179563 1.095825 7.042284 7.043554 5.240547 5.241979 7.123682 5.865155 7.124489 5.868276 5.572288 4.819679 5.572420 4.818089 2.507816 2.508078 0.000000 2.819854 3.379738 4.393021 3.640410 2.197020 3.729787 4.981204 3.413243 5.352038 4.778320 5.528935 1.104658 4.993097 5.265070 4.831549 3.104088 2.519469 3.486169 4.264758 4.669732 6.034571 2.689138 3.460138 6.244138 5.332624 6.500187 0.000000 2.823038 3.970465 5.097536 4.428953 2.207678 3.056690 5.428248 3.979009 6.293799 5.782712 6.595501 1.105849 4.128425 5.958243 5.042681 2.562953 3.103672 2.374995 3.792632 4.774900 6.384394 2.936160 4.355996 7.190918 6.370926 7.647321 1.790269 0.000000 3.480602 4.425534 5.184337 5.102034 2.199358 4.244077 5.257696 5.026544 6.340995 6.285912 6.831977 1.107210 5.092002 5.306754 6.348572 2.500948 2.518203 3.866995 5.100117 4.705642 6.317006 4.167948 5.219387 7.077691 6.973194 7.836466 1.793563 1.787176 0.000000 2.818378 3.380495 3.643471 4.394614 3.730611 2.196762 3.419964 4.984762 4.780496 5.353445 5.530183 4.992888 1.104618 4.839477 5.270789 3.489424 4.266502 3.103989 2.519983 2.697273 3.466805 4.674930 6.037717 5.335299 6.245248 6.501075 5.551471 4.968311 5.761207 0.000000 2.821849 3.970802 4.430196 5.098468 3.057778 2.207215 3.981608 5.430836 5.783438 6.294628 6.596002 4.128673 1.105726 5.047174 5.962262 2.378629 3.794851 2.561800 3.103468 2.939219 4.357486 4.779115 6.386768 6.371930 7.191601 7.647616 4.968744 3.988470 4.680526 1.790260 0.000000 3.480326 4.426840 5.105049 5.186770 4.245155 2.199510 5.031920 5.262706 6.288369 6.343274 6.833878 5.091748 1.107181 6.354651 5.313370 3.871079 5.101866 2.502196 2.518049 4.173874 5.225218 4.712342 6.322236 6.976004 7.079752 7.838083 5.760989 4.679961 5.851482 1.793644 1.787377 0.000000 4.750188 4.109005 2.847575 5.111551 4.666831 5.989062 2.205968 6.499290 2.946295 5.139020 4.222440 5.870388 6.142294 1.105339 7.640226 5.002806 3.739270 6.811003 6.403169 3.112448 2.530321 6.609439 6.876780 2.507404 6.145680 4.745601 5.895102 6.795427 6.130227 5.622208 6.036702 7.220084 0.000000 4.694586 4.570912 3.530215 5.862312 4.333930 5.747851 2.203437 7.100673 4.189232 6.250871 5.553770 5.657775 5.552160 1.105918 8.223264 4.261930 3.525804 6.489569 6.397128 2.528273 2.504814 6.955648 7.629624 3.922903 7.325079 6.244532 6.008736 6.503223 5.758485 5.109001 5.164675 6.603398 1.787704 0.000000 3.804422 3.614388 2.866422 4.763095 3.256975 5.132981 2.211117 5.891070 3.598899 5.218576 4.743165 4.335995 5.419682 1.105403 7.201379 3.567930 2.219253 5.743524 5.772141 2.568043 3.103141 5.734211 6.247414 3.682603 6.232775 5.518153 4.484879 5.316490 4.441444 5.208623 5.126924 6.525307 1.780976 1.789134 0.000000 4.752376 4.110839 5.115488 2.848877 5.987696 4.670710 6.504856 2.205985 5.143029 2.947934 4.225202 6.137428 5.875999 7.641494 1.105323 6.813003 6.399791 5.006512 3.744567 6.614330 6.886414 3.112163 2.529712 6.150177 2.507035 4.748188 5.615220 6.032901 7.214701 5.901208 6.799718 6.136778 7.823731 8.602685 7.607556 0.000000 4.695684 4.571199 5.864091 3.530318 5.744385 4.337309 7.103543 2.203026 6.252726 4.189879 5.554992 5.544378 5.663105 8.221260 1.105884 6.489904 6.391485 4.265514 3.530579 6.957945 7.636553 2.526552 2.504604 7.327349 3.922670 6.245870 5.098538 5.158151 6.594800 6.014368 6.506868 5.765524 8.599442 9.119972 8.024255 1.787771 0.000000 3.806065 3.615818 4.767477 2.866764 5.132006 3.260580 5.898052 2.211039 5.222473 3.599359 4.745075 5.414759 4.342106 7.204939 1.105320 5.746660 5.769925 3.571420 2.223869 5.740833 6.258214 2.568569 3.102988 6.237462 3.681110 5.519743 5.201601 5.122426 6.520403 4.491619 5.321383 4.448540 7.609934 8.030316 7.215940 1.780916 1.789176 0.000000 C14H23N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:14,15,12,13,7,8,5,6,11,9,10,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:38NC3C3C3CCCCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s3;s4;s3;s4;s9s10;s5;s6;s7;s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5887408 0.5602486 0.3764282 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= 9316 NPrTT= 46137 LenC2= 8846 LenP2D= 29155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.11D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 194 194 194 194 194 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -600.834376675718 -600.955741487714 -0.121364811996 -601.180462155580 -0.224720667866 -601.177108472418 0.003353683162 -601.184726796946 -0.007618324528 -601.185098317377 -0.000371520431 -601.185108465404 -0.000010148027 -601.184965323417 0.000143141987 -601.184965427348 -0.000000103932 -601.184965578791 -0.000000151443 -601.184965636244 -0.000000057453 -601.184965643551 -0.000000007307 -601.184965644839 -0.000000001288 -601.184965644911 -0.000000000072 -601.184965644915 -0.000000000003 -601.184965645 15 5.978243373545e+02 -3.481287707598e+03 1.238894973024e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329617. IVT= 136558 IEndB= 136558 NGot= 939524096 MDV= 753017068 LenX= 753017068 LenY= 752978211 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= 19306 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190204028. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 7.92D-15 1.00D-09 XBig12= 2.94D+02 8.89D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 7.92D-15 1.00D-09 XBig12= 6.14D+01 1.88D+00. 114 vectors produced by pass 2 Test12= 7.92D-15 1.00D-09 XBig12= 1.36D-01 4.67D-02. 114 vectors produced by pass 3 Test12= 7.92D-15 1.00D-09 XBig12= 2.09D-05 4.92D-04. 50 vectors produced by pass 4 Test12= 7.92D-15 1.00D-09 XBig12= 2.23D-09 4.71D-06. 5 vectors produced by pass 5 Test12= 7.92D-15 1.00D-09 XBig12= 1.66D-13 3.31D-08. 1 vectors produced by pass 6 Test12= 7.92D-15 1.00D-09 XBig12= 2.96D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 512 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.926 0.000 181.608 -6.561 -0.037 119.289 301.087 -0.006 323.677 -22.297 -0.066 186.859 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2715.800S 2017-07-21T23:08:14.000+02:00 -13.98052 -9.92542 -9.91860 -9.91859 -9.89825 -9.89822 -9.89071 -9.88846 -9.88842 -9.88820 -9.88818 -9.88101 -9.88100 -9.87806 -9.87800 -0.83486 -0.75975 -0.71221 -0.68615 -0.68161 -0.66682 -0.63510 -0.62278 -0.57222 -0.56037 -0.55921 -0.53578 -0.49533 -0.49065 -0.45065 -0.42324 -0.41910 -0.41385 -0.39128 -0.37922 -0.37850 -0.36960 -0.36814 -0.36269 -0.34921 -0.33796 -0.33781 -0.33296 -0.32229 -0.31931 -0.31799 -0.31612 -0.30326 -0.29539 -0.29167 -0.28856 -0.28388 -0.27584 -0.27342 -0.21224 -0.19934 -0.14699 -0.02510 -0.02137 0.07688 0.08244 0.08845 0.09025 0.09930 0.10264 0.10720 0.12133 0.12496 0.13329 0.13383 0.13854 0.14795 0.15366 0.15416 0.16220 0.16451 0.16666 0.17133 0.17297 0.18146 0.18291 0.18526 0.18950 0.19097 0.19748 0.20613 0.20775 0.21078 0.21373 0.22469 0.23110 0.24822 0.24945 0.25363 0.26529 0.27049 0.28254 0.28654 0.28800 0.28984 0.30355 0.30692 0.31766 0.31906 0.32704 0.33535 0.33909 0.36821 0.37601 0.37727 0.38761 0.38878 0.40006 0.40555 0.41579 0.41680 0.42661 0.43308 0.43559 0.45363 0.45579 0.46329 0.46904 0.47637 0.48267 0.48581 0.51749 0.52860 0.53360 0.54793 0.56212 0.59298 0.59988 0.64555 0.65151 0.66804 0.67309 0.69504 0.75681 0.75860 0.78504 0.83232 0.83921 0.89177 0.90667 0.93200 0.93266 0.93533 0.95657 0.98156 0.98303 1.00073 1.01386 1.02134 1.03354 1.05257 1.07290 1.08287 1.08580 1.09338 1.10745 1.11019 1.11245 1.11451 1.14911 1.15876 1.15928 1.18081 1.18868 1.21691 1.23578 1.23853 1.27033 1.28601 1.34312 1.34964 1.38476 1.40450 1.46069 1.46868 1.60533 22.33805 22.54328 22.56714 22.57667 22.58958 22.60966 22.63005 22.64676 22.66523 22.67504 22.67857 22.72091 22.73166 22.81645 31.61919 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 H H H H H H H H -0.254044 0.038407 0.423633 0.424346 -0.354965 -0.354584 -0.550081 -0.549993 -0.408573 -0.408360 -0.276667 -0.682804 -0.682404 -0.691551 -0.691536 0.192141 0.225161 0.192090 0.225021 0.247467 0.211117 0.247262 0.211071 0.228315 0.228267 0.220442 0.226215 0.207242 0.209211 0.226205 0.207308 0.209140 0.221858 0.215046 0.215875 0.221770 0.215032 0.215920 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 N C C C C C C C C C C C C C C -0.254044 0.038407 0.423633 0.424346 0.062337 0.062528 -0.091497 -0.091659 -0.180258 -0.180093 -0.056225 -0.040136 -0.039751 -0.038773 -0.038814 0.00000 -1.01958569e-03 -3.89482941e-01 2.45758521e-03 1.78925542e+02 -4.19993006e-04 1.81607683e+02 -6.56111827e+00 -3.68913526e-02 1.19289422e+02 -32.1932 -14.4179 -12.8451 -11.7990 0.0003 0.0006 0.0007 36.8887 54.8114 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -31.1046 36.8741 54.6471 63.2209 99.0169 102.8979 128.4314 135.4591 154.8507 192.4143 203.2609 209.4935 227.9398 260.1891 271.1405 298.3928 301.4154 302.0642 344.3076 386.9108 453.7766 483.8385 522.7478 540.3115 561.3383 563.8034 648.2739 744.6165 758.6235 773.1835 775.6466 786.7706 789.9349 800.7743 861.2832 891.2840 905.9277 916.1632 967.3295 969.8012 998.7357 1005.8297 1029.9645 1056.7501 1058.7796 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