Gaussian 09 GINC-KIMIK2070 CBGUSER 000145713 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.1720999999999 0 1 AuxInfo=1/0/N:20,17,14,12,13,18,19,8,6,16,7,9,15,11,10,5,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:40OO1O1NNCCCC3C3C3C3C3CC3CCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s2s4s5;s3s5s8;s9;s9;;s1;s1s14;s14;s12s15;s13s15;s17;s6;s6;s7;s7;s8;s8;s5;s12;s13;s14;s14;s16;s16;s17;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5105.inp" -scrdir="/scratch/" chk=000145713.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145713 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 12 12 13 13 14 14 14 14 15 15 16 16 17 17 17 18 19 20 20 20 15 16 10 11 6 7 10 10 11 27 8 21 22 9 23 24 11 25 26 12 13 18 28 19 29 16 17 30 31 18 19 32 33 20 34 35 36 37 38 39 40 1.361 1.4269 1.2329 1.2292 1.4566 1.454 1.3999 1.4021 1.3912 1.0163 1.5145 1.0963 1.0951 1.5014 1.0972 1.0968 1.5068 1.0948 1.0961 1.3896 1.39 1.3949 1.0863 1.3949 1.0861 1.5221 1.5261 1.0973 1.0973 1.3949 1.3949 1.0978 1.0962 1.5203 1.0963 1.0961 1.0865 1.0859 1.0947 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 A71 A72 A73 15 6 6 7 10 10 11 4 4 4 8 8 21 4 4 4 9 9 23 6 6 6 11 11 25 7 7 12 2 2 4 3 3 5 9 9 18 9 9 19 16 16 16 17 17 30 1 1 18 1 1 1 14 14 32 14 14 14 20 20 34 12 12 15 13 13 15 17 17 17 38 38 39 1 4 4 4 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 16 7 10 10 11 27 27 8 21 22 21 22 22 9 23 24 23 24 24 11 25 26 25 26 26 12 13 13 4 5 5 5 8 8 18 28 28 19 29 29 17 30 31 30 31 31 18 19 19 14 32 33 32 33 33 20 34 35 34 35 35 15 36 36 15 37 37 38 39 40 39 40 40 117.0687 117.5526 120.4475 120.9279 127.6625 116.1081 116.1395 110.9573 107.4608 109.7671 110.5235 109.3733 108.7135 111.9751 109.03 109.1089 109.4278 111.2174 105.879 110.5114 110.1213 110.7421 109.1836 107.7038 108.5133 119.6371 119.6277 120.7352 124.3532 121.0587 114.5864 123.6107 122.1469 114.1164 119.6356 121.0681 119.2961 119.6311 121.1408 119.2251 111.6672 109.4222 109.2436 110.2883 110.2202 105.8254 119.9777 120.0222 120.0 108.8433 111.4892 109.0151 107.8772 110.1272 109.4768 111.4962 109.9188 109.8556 109.0024 109.2458 107.2191 120.0 119.6725 120.3275 119.9981 117.6431 122.3353 111.0152 110.9905 110.2647 108.31 108.0704 108.0835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 15 15 15 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 11 11 27 27 10 10 27 27 4 4 4 21 21 21 22 22 22 4 4 23 23 24 24 6 6 25 25 26 26 7 7 13 13 7 7 12 12 9 9 28 28 9 9 29 29 17 17 17 30 30 30 31 31 31 16 16 16 30 30 30 31 31 31 1 1 19 19 1 1 18 18 14 14 14 34 34 34 35 35 35 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 15 15 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 18 19 14 32 33 8 21 22 8 21 22 9 23 24 9 23 24 2 5 2 5 2 4 2 4 3 8 3 8 11 25 26 11 25 26 11 25 26 12 13 12 13 12 13 3 5 3 5 3 5 18 28 18 28 19 29 19 29 15 36 15 36 15 37 15 37 1 32 33 1 32 33 1 32 33 20 34 35 20 34 35 20 34 35 12 36 12 36 13 37 13 37 38 39 40 38 39 40 38 39 40 -149.9921 29.9775 150.814 31.9358 -89.0411 -149.1588 89.9081 -28.1543 42.5702 -78.3629 163.5747 -78.2053 160.5568 45.3555 90.0064 -31.2316 -146.4328 169.913 -10.5596 2.0413 -178.4313 168.6603 -10.8842 -7.7342 172.7213 -178.9509 -2.9589 -2.5574 173.4346 -53.2295 -173.9404 66.0364 65.879 -54.8319 -174.8551 -174.4659 64.8232 -55.2 89.9927 -89.9923 -148.9992 31.0158 -32.3741 147.6408 -149.0373 34.905 -27.7688 156.1735 89.8746 -86.1831 -179.9817 0.1422 0.0031 -179.8729 179.9919 -0.65 0.007 179.3651 -0.0189 -179.9919 179.8593 -0.1136 -0.0013 178.2774 -179.3717 -1.093 -179.3622 -58.2453 61.1834 58.2465 179.3633 -61.208 -57.1806 63.9363 -176.635 178.2335 57.2408 -60.5096 -59.8729 179.1344 61.384 56.6146 -64.3781 177.8715 179.9943 -0.0329 0.0246 179.9974 -179.9842 1.8205 -0.0145 -178.2098 -60.3531 60.1683 179.9078 61.173 -178.3056 -58.5661 178.0357 -61.4429 58.2966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 240 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 10562 LenP2D= 33306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.88D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00287 0.00423 0.00439 0.00498 0.00815 0.00892 0.01036 0.01165 0.01248 0.01615 0.01650 0.01746 0.01977 0.02155 0.02158 0.02162 0.02179 0.02187 0.02199 0.02237 0.02265 0.02742 0.03631 0.03651 0.03757 0.04457 0.04894 0.04911 0.04954 0.05158 0.05466 0.05491 0.05564 0.05616 0.05630 0.06182 0.06458 0.08279 0.08335 0.09254 0.09445 0.09616 0.09884 0.11167 0.12093 0.12156 0.12190 0.13366 0.13606 0.15521 0.15925 0.15976 0.16000 0.16002 0.16005 0.16027 0.16058 0.19876 0.21583 0.21892 0.21908 0.21964 0.22062 0.22246 0.22646 0.23238 0.23905 0.24195 0.24364 0.24900 0.25025 0.25070 0.28479 0.29798 0.30000 0.30155 0.30473 0.31100 0.32053 0.33955 0.33959 0.33983 0.33997 0.34022 0.34085 0.34091 0.34126 0.34132 0.34179 0.34231 0.34271 0.34276 0.34284 0.34383 0.35149 0.35241 0.35264 0.35326 0.35549 0.36314 0.39951 0.42328 0.43300 0.43464 0.43785 0.44952 0.46115 0.46518 0.46665 0.47242 0.48882 0.53956 0.86945 0.91110 RFO step: Lambda=-8.43760583D-07. 1 2 3 0.00194336 0.00000251 0.00000000 0.00000231 0.00000169 0.00000169 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 2.64777 2.79049 2.39362 2.37954 2.79650 2.80986 2.61645 2.70118 2.65143 1.93708 2.90835 2.09653 2.08623 2.88149 2.08511 2.09059 2.88482 2.08266 2.09262 2.68184 2.67729 2.66017 2.07422 2.66772 2.07204 2.89072 2.92291 2.09181 2.09177 2.67824 2.68265 2.09843 2.09812 2.91729 2.09605 2.09596 2.06792 2.06694 2.09014 2.09015 2.08839 2.05935 2.07255 2.10489 2.06953 2.23128 1.99782 2.04878 1.93165 1.92519 1.88505 1.92819 1.92055 1.87179 1.98067 1.85150 1.87791 1.93218 1.92574 1.89215 1.95395 1.93909 1.92593 1.88620 1.87835 1.87747 2.11465 2.10178 2.06673 2.18273 2.09175 2.00870 2.12387 2.17320 1.98567 2.11457 2.08895 2.07963 2.11558 2.07891 2.08868 1.95625 1.90072 1.90253 1.91836 1.91851 1.86509 2.01542 2.17524 2.09252 1.86918 1.91098 1.91165 1.93865 1.93712 1.89606 1.96019 1.91182 1.91146 1.91005 1.91008 1.85740 2.09059 2.12204 2.07055 2.08638 2.08318 2.11360 1.93725 1.93693 1.94381 1.87892 1.88207 1.88224 3.13858 0.00024 -3.13811 1.04145 -1.03595 -2.66817 1.47577 -0.56477 0.76332 -1.37593 2.86671 -1.16081 2.99714 0.97487 1.69682 -0.42842 -2.45069 2.91028 -0.23196 0.05809 -3.08415 2.94231 -0.19867 -0.08476 3.05744 -3.08407 0.02700 -0.05988 3.05119 -0.88085 -2.99153 1.21078 1.25665 -0.85403 -2.93490 -2.96296 1.20954 -0.87133 1.85412 -1.28082 -2.34947 0.79878 -0.25484 2.89341 -2.65433 0.51878 -0.51330 2.65982 1.50958 -1.60050 -3.13293 0.01772 0.00213 -3.13040 3.13025 -0.01583 -0.00487 3.13224 0.00171 -3.13567 3.13429 -0.00309 0.00371 3.13688 -3.13337 -0.00020 3.13549 -1.06177 1.04963 1.00906 3.09498 -1.07680 -1.01983 1.06609 -3.10569 -3.14087 1.01608 -1.01484 -1.02456 3.13239 1.10146 1.02361 -1.10263 -3.13355 -3.14141 -0.00391 -0.00291 3.13460 3.13844 0.00543 0.00024 -3.13278 -1.04488 1.04381 3.14105 1.08236 -3.11213 -1.01489 3.11149 -1.08300 1.01425 0.00023 0.00007 0.00037 0.00020 -0.00003 -0.00003 -0.00021 0.00007 0.00005 -0.00002 0.00004 -0.00002 0.00002 -0.00004 -0.00004 0.00002 -0.00003 -0.00001 0.00000 -0.00003 0.00008 -0.00007 0.00004 -0.00014 0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00006 -0.00002 -0.00001 0.00004 -0.00002 0.00001 0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00009 0.00008 -0.00001 -0.00007 -0.00004 0.00000 0.00004 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00000 -0.00004 0.00005 -0.00003 0.00002 -0.00004 0.00000 0.00005 0.00000 0.00003 -0.00001 -0.00003 0.00002 -0.00007 0.00005 -0.00005 0.00007 -0.00001 0.00000 -0.00001 0.00000 0.00005 -0.00008 0.00003 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00002 -0.00007 0.00003 0.00004 0.00006 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00006 -0.00004 -0.00005 0.00010 -0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00003 0.00001 0.00002 0.00003 0.00001 0.00002 0.00000 0.00003 -0.00003 0.00000 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0.00040 0.00004 0.00003 -0.00059 -0.00060 0.00010 0.00038 -0.00031 -0.00003 0.00290 0.00327 0.00239 0.00281 0.00318 0.00229 0.00271 0.00308 0.00219 0.00119 0.00100 0.00117 0.00135 0.00116 0.00133 0.00165 0.00145 0.00162 -0.00048 -0.00047 0.00004 0.00005 0.00046 0.00017 -0.00011 -0.00040 -0.00020 -0.00031 -0.00028 -0.00004 -0.00016 -0.00013 -0.00023 -0.00035 -0.00032 0.00043 -0.00008 0.00047 0.00028 -0.00013 -0.00022 -0.00051 0.00021 0.00021 -0.00005 0.00009 -0.00006 0.00008 -0.00005 -0.00012 0.00008 -0.00009 -0.00001 0.00003 -0.00007 0.00023 -0.00014 0.00014 -0.00034 0.00009 0.00009 0.00002 -0.00008 -0.00002 0.00014 -0.00001 0.00000 0.00018 -0.00003 0.00004 0.00011 -0.00009 0.00001 0.00005 0.00002 -0.00003 0.00032 0.00055 -0.00016 -0.00003 -0.00018 -0.00003 0.00023 -0.00015 0.00016 -0.00004 -0.00001 0.00012 -0.00007 -0.00010 -0.00034 0.00037 -0.00019 -0.00042 0.00075 -0.00045 0.00024 -0.00036 0.00005 0.00048 0.00009 0.00016 0.00001 -0.00017 0.00019 -0.00023 0.00004 -0.00025 0.00040 -0.00011 0.00006 -0.00006 -0.00001 0.00028 -0.00052 0.00024 -0.00010 0.00010 -0.00042 0.00001 0.00008 0.00034 -0.00034 0.00015 0.00019 0.00041 0.00029 0.00010 -0.00022 -0.00003 -0.00052 0.00022 -0.00002 -0.00003 0.00010 -0.00009 -0.00020 -0.00010 0.00036 -0.00026 -0.00026 0.00071 -0.00045 -0.00008 -0.00009 0.00002 -0.00006 0.00013 0.00008 -0.00172 -0.00212 0.00011 -0.00003 0.00038 0.00220 0.00222 0.00224 0.00078 0.00079 0.00081 -0.00044 0.00009 -0.00077 0.00094 0.00147 0.00060 0.00082 0.00019 -0.00070 -0.00133 -0.00116 -0.00057 -0.00144 -0.00084 -0.00131 -0.00007 -0.00105 0.00020 -0.00128 -0.00120 -0.00122 -0.00120 -0.00111 -0.00114 -0.00122 -0.00113 -0.00116 0.00200 0.00214 0.00137 0.00150 0.00190 0.00204 0.00214 0.00087 0.00217 0.00091 0.00255 0.00128 0.00018 0.00094 0.00005 0.00080 -0.00025 0.00009 -0.00012 0.00023 0.00007 -0.00002 -0.00068 -0.00078 0.00007 0.00018 -0.00028 -0.00016 0.00279 0.00326 0.00242 0.00277 0.00325 0.00241 0.00254 0.00301 0.00218 0.00141 0.00115 0.00141 0.00148 0.00121 0.00148 0.00195 0.00168 0.00195 -0.00050 -0.00040 -0.00012 -0.00003 0.00046 0.00034 0.00005 -0.00007 -0.00016 -0.00035 -0.00029 0.00003 -0.00016 -0.00010 -0.00020 -0.00039 -0.00033 2.64820 2.79041 2.39410 2.37982 2.79637 2.80964 2.61594 2.70138 2.65163 1.93703 2.90844 2.09647 2.08631 2.88144 2.08499 2.09067 2.88473 2.08266 2.09265 2.68177 2.67752 2.66003 2.07436 2.66738 2.07213 2.89081 2.92292 2.09173 2.09175 2.67838 2.68263 2.09843 2.09830 2.91726 2.09609 2.09607 2.06783 2.06695 2.09018 2.09017 2.08836 2.05967 2.07311 2.10472 2.06950 2.23109 1.99780 2.04901 1.93150 1.92535 1.88501 1.92818 1.92067 1.87172 1.98057 1.85115 1.87828 1.93199 1.92531 1.89290 1.95350 1.93932 1.92558 1.88625 1.87882 1.87756 2.11482 2.10179 2.06656 2.18292 2.09152 2.00875 2.12362 2.17360 1.98556 2.11463 2.08889 2.07963 2.11586 2.07839 2.08893 1.95615 1.90083 1.90212 1.91837 1.91859 1.86543 2.01508 2.17540 2.09270 1.86960 1.91126 1.91175 1.93843 1.93709 1.89553 1.96041 1.91179 1.91142 1.91016 1.90998 1.85721 2.09049 2.12240 2.07029 2.08612 2.08389 2.11315 1.93717 1.93685 1.94384 1.87886 1.88220 1.88231 3.13686 -0.00188 -3.13800 1.04142 -1.03557 -2.66596 1.47799 -0.56253 0.76409 -1.37514 2.86752 -1.16125 2.99723 0.97409 1.69775 -0.42695 -2.45009 2.91111 -0.23177 0.05739 -3.08548 2.94115 -0.19923 -0.08620 3.05660 -3.08538 0.02693 -0.06092 3.05139 -0.88213 -2.99273 1.20956 1.25546 -0.85514 -2.93604 -2.96418 1.20841 -0.87249 1.85612 -1.27867 -2.34810 0.80028 -0.25293 2.89545 -2.65219 0.51965 -0.51112 2.66072 1.51212 -1.59922 -3.13275 0.01866 0.00218 -3.12960 3.13000 -0.01573 -0.00499 3.13247 0.00178 -3.13569 3.13361 -0.00386 0.00379 3.13706 -3.13365 -0.00037 3.13828 -1.05851 1.05205 1.01183 3.09823 -1.07439 -1.01729 1.06910 -3.10352 -3.13946 1.01722 -1.01343 -1.02308 3.13360 1.10295 1.02556 -1.10095 -3.13160 3.14127 -0.00431 -0.00303 3.13457 3.13890 0.00577 0.00029 -3.13284 -1.04505 1.04346 3.14076 1.08239 -3.11229 -1.01499 3.11129 -1.08339 1.01391 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000371 0.000046 0.007851 0.001943 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.261575e-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 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 12 12 13 13 14 14 14 14 15 15 16 16 17 17 17 18 19 20 20 20 15 16 10 11 6 7 10 10 11 27 8 21 22 9 23 24 11 25 26 12 13 18 28 19 29 16 17 30 31 18 19 32 33 20 34 35 36 37 38 39 40 1.4011 1.4767 1.2667 1.2592 1.4798 1.4869 1.3846 1.4294 1.4031 1.0251 1.539 1.1094 1.104 1.5248 1.1034 1.1063 1.5266 1.1021 1.1074 1.4192 1.4168 1.4077 1.0976 1.4117 1.0965 1.5297 1.5467 1.1069 1.1069 1.4173 1.4196 1.1104 1.1103 1.5438 1.1092 1.1091 1.0943 1.0938 1.1061 1.1061 1.1051 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 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 A70 A71 A72 A73 15 6 6 7 10 10 11 4 4 4 8 8 21 4 4 4 9 9 23 6 6 6 11 11 25 7 7 12 2 2 4 3 3 5 9 9 18 9 9 19 16 16 16 17 17 30 1 1 18 1 1 1 14 14 32 14 14 14 20 20 34 12 12 15 13 13 15 17 17 17 38 38 39 1 4 4 4 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 16 7 10 10 11 27 27 8 21 22 21 22 22 9 23 24 23 24 24 11 25 26 25 26 26 12 13 13 4 5 5 5 8 8 18 28 28 19 29 29 17 30 31 30 31 31 18 19 19 14 32 33 32 33 33 20 34 35 34 35 35 15 36 36 15 37 37 38 39 40 39 40 40 117.9919 118.7485 120.6011 118.5751 127.8428 114.4668 117.3862 110.6753 110.3054 108.0055 110.4772 110.0396 107.2457 113.4839 106.083 107.5964 110.7058 110.3367 108.4123 111.9532 111.1015 110.3479 108.0715 107.6214 107.5712 121.1608 120.4233 118.4149 125.0613 119.8485 115.0902 121.6888 124.5154 113.7706 121.1558 119.6879 119.1543 121.2138 119.113 119.6726 112.0848 108.9035 109.0072 109.9142 109.9223 106.8617 115.4751 124.6323 119.8923 107.0964 109.4909 109.5294 111.0762 110.9887 108.6361 112.3107 109.539 109.5184 109.438 109.4394 106.4213 119.7818 121.5838 118.634 119.5407 119.3572 121.1003 110.9962 110.978 111.3723 107.6542 107.8347 107.8442 -DE/DX = 0.0001|-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 = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 16 15 15 15 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 11 11 27 27 10 10 27 27 4 4 4 21 21 21 22 22 22 4 4 23 23 24 24 6 6 25 25 26 26 7 7 13 13 7 7 12 12 9 9 28 28 9 9 29 29 17 17 17 30 30 30 31 31 31 16 16 16 30 30 30 31 31 31 1 1 19 19 1 1 18 18 14 14 14 34 34 34 35 35 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 15 15 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 18 19 14 32 33 8 21 22 8 21 22 9 23 24 9 23 24 2 5 2 5 2 4 2 4 3 8 3 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-59.8674 59.8058 179.9691 62.0148 -178.3119 -58.1487 178.2755 -62.0512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1720999999999 AuxInfo=1/0/N:20,17,14,12,13,18,19,8,6,16,7,9,15,11,10,5,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:40OO1O1NNCCCC3C3C3C3C3CC3CCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s2s4s5;s3s5s8;s9;s9;;s1;s1s14;s14;s12s15;s13s15;s17;s6;s6;s7;s7;s8;s8;s5;s12;s13;s14;s14;s16;s16;s17;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.881263 0.000000 9.321147 4.600501 0.000000 6.331119 2.329722 4.075641 0.000000 7.767837 2.295536 2.310711 2.357765 0.000000 6.651682 3.627585 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179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13219 0.85949 0.93586 0.88732 1.04907 1.18230 1.25109 0.21058 0.34792 0.38749 1.13244 0.85925 0.96840 0.84531 1.12093 1.22964 1.05877 0.38885 0.42090 0.23070 1.13248 0.85921 0.97500 0.83627 1.03420 1.09493 1.26769 0.32133 0.25898 0.41821 1.15913 0.83116 0.82048 0.65200 1.14516 1.01269 0.94730 0.37531 0.14270 0.01062 1.15915 0.83106 0.83237 0.70540 1.10356 1.02349 1.01563 0.33915 0.21236 0.16138 1.17424 0.81427 0.73313 0.61769 0.91964 0.95231 0.79898 0.10097 0.20145 0.06605 1.17421 0.81414 0.72750 0.73001 0.87511 0.82013 0.98701 0.08219 0.11249 0.31469 1.17417 0.81416 0.72818 0.62679 0.89578 0.90207 0.92621 0.11238 0.09926 0.20717 1.17430 0.81398 0.75461 0.33912 0.89891 0.80988 0.92127 -0.15983 0.17709 -0.25732 1.17439 0.81444 0.79136 0.10068 0.81489 0.83814 0.87889 0.12412 0.15218 0.06946 1.17451 0.81411 0.79459 0.22702 0.76767 0.88088 0.85209 0.12075 0.09787 0.14728 1.17435 0.81403 0.75236 0.52720 0.92711 0.78421 0.92766 0.08800 0.25051 0.12081 1.17435 0.81394 0.75198 0.56296 0.92335 0.76693 0.94369 0.06682 0.21096 0.18494 1.17425 0.81417 0.72707 0.60096 0.88830 0.90089 0.89457 0.10656 0.13458 0.14387 1.17438 0.81398 0.77789 0.26224 0.78102 0.83267 0.95878 -0.03376 0.16095 -0.08340 1.17434 0.81413 0.74646 0.60944 0.90794 0.83627 0.87279 0.10338 0.11403 0.13083 1.17424 0.81430 0.72560 0.58757 0.89212 0.89265 0.89511 0.10287 0.12197 0.14376 1.17430 0.81406 0.74785 0.53774 0.92069 0.80284 0.92663 0.07316 0.23404 0.17697 1.17428 0.81405 0.74808 0.52487 0.93582 0.80919 0.91544 0.06363 0.27348 0.12087 1.17422 0.81434 0.72679 0.67149 0.89642 0.91747 0.91006 0.17080 0.21112 0.19901 0.51769 0.23568 0.51853 0.25235 0.51213 0.22605 0.51855 0.24893 0.50978 0.24166 0.51031 0.23195 0.48674 0.15971 0.52173 0.24634 0.51676 0.21107 0.51615 0.26962 0.51571 0.27594 0.51870 0.27507 0.52188 0.27161 0.51885 0.28413 0.51887 0.28161 0.51632 0.23073 0.52016 0.22464 0.51522 0.27059 0.51507 0.27102 0.51570 0.26422 2.1586 1.4855 -1.7050 3.1262 -122.0492 -126.0334 -118.8473 -21.3150 10.0697 -5.8725 0.2608 -3.7234 3.4627 -21.3150 10.0697 -5.8725 66.0477 31.8068 -22.5080 13.4240 68.5987 21.2095 -7.0338 9.3008 15.7796 28.5820 -10628.9212 -1649.2304 -884.9428 -386.3463 7.7672 -35.3563 -47.6319 54.6648 -3.9528 -2255.6819 -1872.0263 -380.9559 -130.7595 -82.6825 58.8650 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1720999999999 AuxInfo=1/0/N:20,17,14,12,13,18,19,8,6,16,7,9,15,11,10,5,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:40OO1O1NNCCCC3C3C3C3C3CC3CCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s2s4s5;s3s5s8;s9;s9;;s1;s1s14;s14;s12s15;s13s15;s17;s6;s6;s7;s7;s8;s8;s5;s12;s13;s14;s14;s16;s16;s17;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.266800 0.000000 9.560622 4.650730 0.000000 6.504191 2.352941 4.147255 0.000000 8.040954 2.334489 2.326018 2.374586 0.000000 6.646379 3.671446 3.695689 1.479843 2.760146 0.000000 5.768550 2.836992 5.634003 1.486911 3.749178 2.552934 0.000000 8.096803 4.162711 2.468692 2.483307 2.454744 1.539031 3.822679 0.000000 4.244015 3.646485 6.407663 2.518521 4.573381 3.173007 1.524817 4.656883 0.000000 7.146609 1.266651 3.672792 1.384566 1.429400 2.488577 2.469281 2.907937 3.385506 0.000000 8.558383 3.653896 1.259198 2.890469 1.403075 2.540816 4.377061 1.526579 5.196170 2.544133 0.000000 3.684729 5.026946 7.231040 3.520315 5.674185 3.694031 2.564873 5.228263 1.419170 4.613982 6.047197 0.000000 3.761462 3.536623 6.695626 3.230396 4.725091 4.009094 2.553463 5.381167 1.416762 3.595528 5.572640 2.436140 0.000000 2.418396 9.195421 11.444021 8.725498 9.988226 8.867799 8.068666 10.245361 6.552188 9.192816 10.550303 6.101462 5.809280 0.000000 1.401140 5.951464 8.402824 5.140068 6.779594 5.388379 4.370697 6.868550 2.845928 5.812802 7.338982 2.443800 2.446278 3.736758 0.000000 1.476663 7.673172 10.113158 7.302112 8.545704 7.557796 6.658423 8.940001 5.163744 7.710481 9.184349 4.909475 4.315004 1.529702 2.466961 0.000000 3.817176 9.963125 12.284129 9.778180 10.814107 9.998842 9.187687 11.317678 7.706110 10.075527 11.458798 7.435986 6.771219 1.546735 5.004486 2.551772 0.000000 2.383290 6.024714 8.184156 4.730221 6.683196 4.802855 3.862668 6.323589 2.462280 5.692505 7.065596 1.407700 2.821943 4.790957 1.417263 3.739567 6.195267 0.000000 2.497845 4.844192 7.712285 4.519681 5.894003 5.052686 3.858829 6.453011 2.464360 4.899433 6.662034 2.823967 1.411695 4.405763 1.419595 2.904153 5.368395 2.455457 0.000000 4.984719 11.477971 13.654493 11.190534 12.268061 11.326813 10.581363 12.648014 9.076766 11.549079 12.849173 8.668246 8.227237 2.566816 6.290684 3.928187 1.543763 7.350326 6.816379 0.000000 5.968368 4.041757 3.913951 2.135478 3.097215 1.109436 3.030028 2.189548 3.124913 2.936980 2.900831 3.523298 3.723431 8.081864 4.813101 6.819817 9.182887 4.368787 4.533555 10.483554 0.000000 6.632544 4.450445 4.586805 2.102073 3.793173 1.103985 2.630971 2.179871 3.218604 3.363235 3.487262 3.371225 4.341649 8.947229 5.400492 7.711884 10.191902 4.548669 5.315332 11.456856 1.782095 0.000000 6.258720 2.377250 6.021342 2.082642 3.917224 3.435338 1.103394 4.499947 2.175383 2.506687 4.796844 3.364433 2.779922 8.459184 4.872570 7.003571 9.477177 4.557912 4.146303 10.913969 3.955947 3.630757 0.000000 6.226794 3.751466 6.063303 2.104604 4.428035 2.770586 1.106292 3.964548 2.172893 3.276447 4.815946 2.664866 3.453283 8.605231 4.871501 7.276612 9.826098 4.065860 4.628948 11.155784 3.428982 2.414618 1.792336 0.000000 8.392383 5.185296 2.635669 3.439844 3.324949 2.191929 4.695811 1.102099 5.337477 3.922458 2.142164 5.700210 6.065570 10.478806 7.264076 9.264247 11.571121 6.673776 6.991620 12.833803 2.476685 2.595023 5.478818 4.764092 0.000000 8.821462 4.433038 2.947642 2.822736 2.955538 2.186346 4.012408 1.107369 5.102263 3.274855 2.140145 5.663166 5.970685 11.053332 7.542798 9.730679 12.167885 6.882856 7.142022 13.506126 3.101093 2.463354 4.579019 3.929912 1.782628 0.000000 8.597147 2.491357 2.541860 3.276149 1.025056 3.772395 4.535125 3.393035 5.301690 2.075478 2.083864 6.489851 5.236464 10.409164 7.374810 8.953430 11.113738 7.430497 6.357766 12.590850 4.010440 4.814786 4.524499 5.292587 4.176358 3.838817 0.000000 4.548733 5.510510 7.346434 3.694841 5.970088 3.663083 2.774200 5.118665 2.182162 4.963422 6.162787 1.097628 3.433920 6.956136 3.434153 5.869696 8.355528 2.166071 3.921547 9.512592 3.692776 3.029383 3.658522 2.423812 5.527782 5.398267 6.872097 0.000000 4.663514 2.749461 6.370269 3.177781 4.239452 4.204033 2.745733 5.385251 2.172805 3.109146 5.297322 3.429356 1.096476 6.501087 3.439781 4.973595 7.285671 3.918395 2.174324 8.793789 4.020753 4.737606 2.632471 3.795987 6.174536 5.950738 4.577372 4.339914 0.000000 2.628281 9.631148 12.082336 9.090761 10.550827 9.273182 8.280329 10.713136 6.765434 9.651898 11.121684 6.184189 6.151745 1.106939 3.963120 2.159275 2.187249 4.838948 4.793904 2.806751 8.567839 9.242213 8.647616 8.714460 10.976709 11.449627 11.023088 6.956167 6.910674 0.000000 2.635005 9.523258 11.338748 8.837499 10.072500 8.794147 8.287514 10.125983 6.774864 9.378145 10.496274 6.194834 6.160107 1.106917 3.970827 2.160600 2.187336 4.849545 4.800347 2.806440 7.937746 8.837872 8.804023 8.774308 10.244087 10.971244 10.540505 6.969719 6.920176 1.778033 0.000000 2.123169 7.316825 9.474955 7.038190 8.010773 7.239530 6.608392 8.522053 5.174833 7.319000 8.633696 5.102146 4.199691 2.189696 2.755451 1.110442 2.825479 4.075896 2.850401 4.258061 6.415879 7.529575 6.975372 7.331545 8.809318 9.389415 8.351446 6.105414 4.729359 3.093785 2.522334 0.000000 2.123532 7.463514 10.370652 7.365410 8.617940 7.830177 6.607308 9.228778 5.170795 7.677306 9.400292 5.098896 4.194053 2.188464 2.753749 1.110277 2.818510 4.073336 2.846325 4.252388 7.198557 8.015588 6.781222 7.267656 9.670334 9.959566 8.965348 6.099905 4.720224 2.523419 3.093975 1.803817 0.000000 4.130696 9.718126 11.800221 9.617898 10.429055 9.799577 9.185008 11.030359 7.745471 9.810724 11.058666 7.599159 6.724196 2.184090 5.178691 2.784830 1.109184 6.436064 5.361403 2.180175 8.925638 10.095616 9.486372 9.902772 11.251659 11.937340 10.664185 8.560032 7.143733 3.101188 2.541725 2.601322 3.149922 0.000000 4.126281 9.824303 12.516196 9.851196 10.891781 10.231455 9.178756 11.571469 7.737411 10.072923 11.653779 7.590473 6.716886 2.183786 5.172821 2.783930 1.109132 6.427972 5.355958 2.180155 9.490058 10.451177 9.341838 9.849952 11.922118 12.378266 11.141533 8.548909 7.135026 2.540835 3.101011 3.158419 2.592649 1.776522 0.000000 2.562473 7.064896 8.949747 5.607535 7.601514 5.499875 4.752405 6.985069 3.461179 6.662079 7.857722 2.189223 3.916031 4.777249 2.166228 4.036483 6.282538 1.094296 3.437918 7.256925 5.053796 5.088470 5.498214 4.771053 7.217108 7.515983 8.392335 2.515695 5.012467 4.676643 4.690014 4.508778 4.504998 6.628870 6.619132 0.000000 2.789257 5.184346 8.149282 5.264420 6.313348 5.860624 4.721615 7.167198 3.446880 5.403204 7.180806 3.917601 2.168688 4.117539 2.194464 2.598348 4.797762 3.453874 1.093776 6.314102 5.287379 6.246907 4.859277 5.582275 7.710246 7.905634 6.623725 5.015187 2.490725 4.639044 4.645457 2.359620 2.350170 4.685860 4.680029 4.348602 0.000000 5.137998 11.782408 13.606357 11.322986 12.377420 11.314933 10.795139 12.596163 9.284584 11.739188 12.846574 8.782193 8.520974 2.831498 6.477564 4.252062 2.197763 7.436474 7.119225 1.106054 10.417427 11.419197 11.227856 11.334393 12.687206 13.484875 12.737968 9.571656 9.147708 3.168234 2.618995 4.472796 4.815414 2.545398 3.106714 7.248393 6.707098 0.000000 5.133855 11.870190 14.234505 11.522338 12.771324 11.692363 10.789276 13.074544 9.277301 11.959874 13.364473 8.774054 8.514716 2.830738 6.472300 4.251008 2.197539 7.428831 7.114646 1.106062 10.906870 11.735775 11.104889 11.287481 13.287938 13.878201 13.141874 9.561045 9.140469 2.618478 3.166693 4.819508 4.468549 3.106600 2.545366 7.238794 6.702625 1.785708 0.000000 5.933443 12.088278 14.302181 11.961548 12.909481 12.145083 11.389447 13.431948 9.906799 12.224035 13.537845 9.596646 8.962686 3.531509 7.181502 4.746933 2.201814 8.315071 7.564515 1.105131 11.290294 12.339494 11.665765 12.020680 13.632999 14.311280 13.160960 10.481088 9.434957 3.822654 3.822729 4.950988 4.943451 2.525700 2.525464 8.287621 6.944885 1.787010 1.787123 0.000000 0.7326399 0.1046428 0.1016075 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= 223 224 224 224 224 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 10310 LenP2D= 32423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.62D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 223 223 223 223 223 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -917.147880867224 -917.026633408715 0.121247458509 -917.458595437236 -0.431962028521 -917.529754091598 -0.071158654362 -917.592178506124 -0.062424414526 -917.605969068170 -0.013790562046 -917.606940861944 -0.000971793774 -917.607000768895 -0.000059906952 -917.607023658127 -0.000022889232 -917.607108480799 -0.000084822671 -917.607110067763 -0.000001586965 -917.607109517962 0.000000549801 -917.607110626594 -0.000001108631 -917.607110692451 -0.000000065858 -917.607110695574 -0.000000003122 -917.607110695684 -0.000000000110 -917.607110695731 -0.000000000047 -917.607110696 17 9.145021167463e+02 -5.119084756232e+03 1.797553727052e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.49250291e-01 5.84432722e-01 -6.70801816e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014712860 0.008608274 -0.030211491 0.013301039 0.005763011 0.042800366 -0.020411345 -0.040806911 -0.001994326 -0.017526157 -0.005793887 0.010718492 -0.004181908 -0.013440159 -0.003768867 0.003854789 -0.001383755 -0.002766447 0.000414890 0.008138740 0.013078793 0.002781422 0.001015709 -0.003657498 -0.021432808 0.007793654 0.003327363 -0.000052835 0.018648257 -0.037836288 0.006429447 0.027413754 -0.003908884 0.009244303 0.001183523 -0.008655097 0.008149364 -0.002542461 0.008712626 -0.000723228 0.005520387 -0.001004031 -0.007567173 0.000353893 0.008003141 0.017482159 -0.012995676 0.006495941 -0.000320246 0.001481132 -0.001422458 0.002740909 0.004991871 -0.017634662 -0.007968041 -0.002537026 0.017492050 0.004153374 -0.003920108 0.001117397 0.004943550 -0.004674018 -0.009998307 0.002607280 0.005090896 -0.001851656 -0.002624720 -0.002014698 0.005373949 -0.002977561 0.002271526 -0.006117833 -0.002891294 -0.003076071 -0.002995986 -0.005234482 0.004914174 0.000320498 0.000573304 -0.003717398 0.007012727 -0.004287618 0.002825824 -0.004594595 -0.005247869 -0.000596163 0.004180893 0.004788258 0.004696555 -0.000697546 -0.003453179 -0.003149939 -0.004877036 -0.007481616 -0.002787756 0.003499755 0.002639770 0.000962553 0.009491086 -0.005868663 -0.004798908 0.003336257 0.001588757 0.002853757 0.007513656 0.005475194 -0.000176668 -0.003884757 0.005777953 -0.001780447 0.002186304 -0.001474353 -0.002976594 -0.006281657 0.005223196 0.004152907 -0.002610809 0.004843275 -0.005511757 0.002108938 0.042800366 0.010122426 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -917.628165802049 -917.628423968247 -0.000258166198 -917.628423786520 0.000000181727 -917.628602301460 -0.000178514940 -917.628598581672 0.000003719787 -917.628604239538 -0.000005657866 -917.628604342773 -0.000000103234 -917.628604460252 -0.000000117479 -917.628604460984 -0.000000000732 -917.628604461242 -0.000000000258 -917.628604461289 -0.000000000047 -917.628604461339 -0.000000000050 -917.628604461 12 9.131733621867e+02 -5.051694413978e+03 1.764690276969e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.792662 -18.755771 -18.744597 -14.049369 -14.045216 -10.039500 -10.024488 -9.968641 -9.959962 -9.956439 -9.945169 -9.929917 -9.915310 -9.914248 -9.910938 -9.910047 -9.908092 -9.902693 -9.900351 -9.888313 -0.981725 -0.968959 -0.961309 -0.882334 -0.847903 -0.782611 -0.735299 -0.729328 -0.700305 -0.684509 -0.665671 -0.633076 -0.631817 -0.587608 -0.579641 -0.555865 -0.534208 -0.527711 -0.513316 -0.493673 -0.481593 -0.463252 -0.442403 -0.442013 -0.433842 -0.424327 -0.408318 -0.403332 -0.396417 -0.390631 -0.386544 -0.382400 -0.378004 -0.376801 -0.364829 -0.358906 -0.352120 -0.350107 -0.341944 -0.331472 -0.322782 -0.320413 -0.318338 -0.305294 -0.298707 -0.290119 -0.280311 -0.276773 -0.246611 -0.236601 -0.233557 -0.220886 -0.213836 -0.195607 -0.062783 -0.045530 -0.035017 0.003988 0.046670 0.062823 0.075766 0.077607 0.079895 0.082925 0.087821 0.094048 0.095920 0.107955 0.118517 0.119878 0.128171 0.130191 0.139653 0.142266 0.142713 0.144400 0.150105 0.157138 0.162390 0.164370 0.171968 0.172142 0.178487 0.180185 0.186275 0.187937 0.196661 0.202911 0.212090 0.223866 0.228979 0.231423 0.237740 0.240797 0.244704 0.258951 0.260155 0.268776 0.276693 0.280654 0.283800 0.294449 0.295808 0.300344 0.304916 0.308379 0.321439 0.323929 0.329795 0.331774 0.338836 0.343300 0.350306 0.353662 0.363575 0.364714 0.373346 0.378836 0.386408 0.391254 0.395744 0.402283 0.411393 0.414254 0.425866 0.432351 0.442458 0.447647 0.460171 0.466268 0.470358 0.478014 0.481821 0.487916 0.508922 0.517041 0.523650 0.560015 0.574070 0.590353 0.609269 0.619012 0.625121 0.647553 0.660111 0.667661 0.677598 0.712715 0.730663 0.735799 0.744028 0.765194 0.787196 0.793686 0.806885 0.831319 0.836623 0.849064 0.849950 0.860599 0.880912 0.900256 0.909714 0.919764 0.929058 0.937471 0.951701 0.954542 0.967783 0.987761 1.002123 1.015528 1.018669 1.041961 1.053704 1.070370 1.074698 1.090270 1.095768 1.106558 1.113959 1.124825 1.128149 1.138058 1.147416 1.164458 1.175216 1.206679 1.242804 1.275794 1.289018 1.323090 1.347384 1.418423 1.435767 1.453757 1.523239 1.649238 1.714649 1.805015 22.288280 22.357461 22.417102 22.484044 22.518055 22.539748 22.568680 22.571839 22.600744 22.621396 22.633979 22.653398 22.662978 22.711454 22.781520 31.458074 31.487606 41.532432 41.558291 41.566355 29.115986 29.117380 29.117568 22.043660 22.046271 15.959156 15.958135 15.956932 15.958451 15.958802 15.957401 15.955237 15.955250 15.955075 15.954512 15.954294 15.954389 15.959161 15.957058 15.957714 2.283486 2.526955 2.571109 2.176589 2.112499 1.538574 1.489423 1.500803 1.654759 1.592249 1.554385 1.656576 1.630005 1.657082 1.666503 1.478974 1.555269 1.246290 1.442368 1.419041 1.441348 1.154995 1.221782 1.210984 1.323829 1.340974 1.708652 1.252135 1.035865 1.523373 1.233748 1.437340 1.301028 1.764701 1.642486 1.506542 1.524644 1.239089 1.546025 1.487093 1.403531 1.419561 1.417365 1.322308 1.310667 1.071685 1.982372 1.480156 2.155814 2.264096 1.172312 2.092920 2.309282 1.742606 2.175428 1.369947 1.674494 2.211743 1.966588 1.474954 1.138181 1.429144 1.483189 1.164063 1.199009 1.240657 1.629919 1.511145 1.704019 1.235218 1.214412 1.352483 1.421262 1.240639 1.191815 1.298215 1.353545 1.520126 1.395418 1.276726 0.998803 1.271275 1.279425 1.504827 1.209252 1.740597 1.632523 1.274011 1.493226 1.375166 1.866807 1.646874 1.623140 1.599170 1.296244 1.215346 1.392904 1.854366 1.340101 1.704123 1.508097 1.591539 1.682167 1.578897 1.534202 1.423637 1.553907 1.730706 1.595197 1.748086 1.618365 1.771388 1.848811 1.558524 1.777775 1.875043 1.694624 1.478717 1.907328 1.869474 2.008111 2.272250 2.073835 2.135097 1.992896 2.402882 2.281154 2.324560 1.797897 2.295463 2.510483 2.183119 2.158045 2.421084 2.445596 1.840020 2.920401 2.276529 2.231706 2.247398 2.343424 2.818047 2.482916 2.243512 2.297271 1.974890 2.252148 2.290015 2.271888 2.612338 2.533623 2.613189 2.586459 2.695155 2.507451 2.764808 2.843937 2.599957 2.947009 2.803245 2.814919 2.897528 2.736287 2.897922 2.937140 2.866169 2.829801 2.872151 3.021083 3.045636 3.027315 2.539747 2.779370 3.054869 2.891268 2.604885 2.597167 2.660336 2.631304 2.873500 2.619791 2.690940 2.613532 2.820050 2.729479 2.727796 2.700328 2.782189 2.663422 2.937828 2.809786 2.716113 3.180227 3.034419 3.154862 3.334508 3.398161 5.142793 5.145146 5.365465 57.408621 57.399721 57.403075 57.411357 57.406173 57.405634 57.406242 57.408423 57.401227 57.381512 57.389136 57.383604 57.376436 57.397977 57.383386 80.074839 80.074791 105.845250 105.843605 105.841667 9.131733621867D+02 PT3571.400S 2017-07-21T14:11:38.000+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 39 40 O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.243307 -0.255189 -0.198293 -0.096548 -0.383554 -0.378724 -0.637482 -0.486178 0.528003 0.241441 0.123227 -0.366223 -0.399928 -0.385210 0.355250 -0.309605 -0.350207 -0.408285 -0.379702 -0.691723 0.246627 0.229125 0.261824 0.232527 0.248556 0.257746 0.353553 0.231934 0.272166 0.214225 0.208354 0.206235 0.206511 0.197018 0.199517 0.252956 0.255193 0.214189 0.213904 0.220079 0.00000 -10.03950 -10.02449 -9.96864 -9.95996 -9.95644 -9.94517 -9.92992 -9.91531 -9.91425 -9.91094 -9.91005 -9.90809 -9.90269 -9.90035 -9.88831 -0.98173 -0.96896 -0.96131 -0.88233 -0.84790 -0.78261 -0.73530 -0.72933 -0.70031 -0.68451 -0.66567 -0.63308 -0.63182 -0.58761 -0.57964 -0.55587 -0.53421 -0.52771 -0.51332 -0.49367 -0.48159 -0.46325 -0.44240 -0.44201 -0.43384 -0.42433 -0.40832 -0.40333 -0.39642 -0.39063 -0.38654 -0.38240 -0.37800 -0.37680 -0.36483 -0.35891 -0.35212 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216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13233 0.85934 0.94442 0.90910 1.03267 1.21157 1.18511 0.23725 0.37772 0.37475 1.13251 0.85920 0.97033 0.86297 1.15215 1.18606 1.04450 0.41095 0.41986 0.24618 1.13254 0.85916 0.97732 0.85179 1.02722 1.04105 1.30354 0.30683 0.27991 0.44251 1.15919 0.83112 0.82209 0.67556 1.10015 1.04097 0.94135 0.32579 0.20320 0.01257 1.15920 0.83105 0.83174 0.72352 1.07493 1.04041 1.00072 0.30860 0.26850 0.16056 1.17430 0.81429 0.73151 0.63921 0.90663 0.93845 0.79652 0.09327 0.19641 0.07497 1.17428 0.81416 0.72730 0.73631 0.83540 0.82697 0.98835 0.06640 0.12867 0.29883 1.17422 0.81420 0.72644 0.64452 0.87928 0.91257 0.90694 0.09294 0.13974 0.18628 1.17436 0.81404 0.75209 0.38301 0.87701 0.83366 0.88490 -0.11794 0.06336 -0.17353 1.17446 0.81443 0.79320 0.12279 0.81140 0.81599 0.87567 0.12803 0.14501 0.06854 1.17459 0.81414 0.79511 0.25014 0.77664 0.82804 0.86038 0.10609 0.10355 0.14897 1.17440 0.81406 0.75224 0.54651 0.90454 0.81956 0.88560 0.11900 0.23844 0.14545 1.17439 0.81396 0.74997 0.59110 0.90040 0.80595 0.90318 0.07442 0.17603 0.18912 1.17428 0.81420 0.72509 0.61989 0.85629 0.91477 0.89578 0.06041 0.17182 0.14887 1.17447 0.81403 0.77715 0.30908 0.76890 0.84263 0.91754 -0.01577 0.08165 -0.01718 1.17442 0.81413 0.74604 0.62755 0.86512 0.86746 0.84719 0.08458 0.14104 0.12632 1.17430 0.81432 0.72382 0.60750 0.86355 0.89979 0.88848 0.06770 0.15363 0.14975 1.17434 0.81410 0.74775 0.55536 0.90648 0.82485 0.89805 0.09080 0.18909 0.18570 1.17431 0.81411 0.74579 0.53813 0.90917 0.84449 0.88449 0.05873 0.24560 0.13692 1.17426 0.81437 0.72511 0.68558 0.87240 0.91887 0.90960 0.14810 0.22661 0.21099 0.51112 0.24219 0.51427 0.25315 0.50598 0.22531 0.51460 0.25768 0.50637 0.24373 0.50568 0.24089 0.48247 0.16248 0.51641 0.25503 0.51220 0.22096 0.51132 0.27760 0.51144 0.27792 0.51430 0.28190 0.51428 0.28144 0.51366 0.29221 0.51366 0.29195 0.51192 0.23731 0.51638 0.23337 0.51060 0.27696 0.51058 0.27681 0.51107 0.27025 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.264265 -0.284705 -0.221868 -0.111998 -0.399233 -0.365551 -0.596660 -0.477133 0.509041 0.250495 0.142347 -0.399801 -0.378531 -0.381382 0.347497 -0.293850 -0.342829 -0.386500 -0.351757 -0.685875 0.246690 0.232583 0.268710 0.227713 0.249905 0.253427 0.355045 0.228560 0.266848 0.211085 0.210642 0.203801 0.204288 0.194127 0.194382 0.250762 0.250255 0.212444 0.212611 0.218679 0.00000 1.38298917e+00 4.75188572e-01 -8.51360189e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5152 1.2078 -2.1639 4.3009 -126.9055 -122.3720 -120.8991 -20.6399 12.7571 -7.6542 -3.5133 1.0202 2.4931 -20.6399 12.7571 -7.6542 190.4965 34.4126 -25.5025 30.3132 76.5844 4.9652 -2.4722 -0.3852 1.8538 22.6309 -12709.9492 -1269.5534 -904.2751 -380.9930 154.6526 184.7834 23.6268 185.6653 18.1053 -2443.7759 -2133.1041 -317.2638 -105.8882 -8.0302 150.5389 0 -917.6286045 4.677E-9 9.457E-5 -2.6120501,0.7585112,1.8535389,-15.3452688,9.4845769,-5.6907118 C01 [X(C15H20N2O3)] 1.3829892 0.4751886 -0.8513602 @ 0.000137641 -0.000020949 -0.000069532 0.000040979 0.000077901 0.000365249 -0.000090437 -0.000190751 0.000023500 0.000004088 -0.000105955 0.000095878 -0.000081422 -0.000099686 0.000104224 0.000004950 -0.000034510 0.000100534 -0.000086566 0.000098436 0.000084658 -0.000074535 -0.000045270 0.000009423 -0.000126356 0.000092557 -0.000049464 0.000115089 0.000078335 -0.000564245 0.000096699 0.000218645 -0.000122971 0.000077138 -0.000126511 0.000041847 0.000281316 -0.000056518 -0.000059418 0.000063568 0.000016749 -0.000015911 -0.000232867 0.000016968 0.000133180 0.000027665 -0.000020165 -0.000111286 0.000031023 -0.000007349 -0.000079398 -0.000082590 0.000116517 -0.000101552 -0.000186908 0.000004558 0.000101467 0.000019003 -0.000020415 0.000055439 -0.000021284 0.000004622 0.000001622 0.000026069 0.000005301 -0.000017736 0.000013889 -0.000081964 -0.000016623 0.000041099 -0.000010688 -0.000064313 -0.000019626 0.000007254 0.000004871 0.000038700 0.000041057 -0.000003806 0.000028177 0.000023678 -0.000003158 -0.000009242 0.000052863 -0.000008674 -0.000062858 0.000008376 -0.000001135 -0.000000442 -0.000026422 0.000031714 -0.000047179 -0.000006096 0.000018237 0.000023620 0.000007774 0.000054464 0.000003457 0.000005672 0.000040342 -0.000005954 -0.000003022 0.000011964 -0.000006707 -0.000002350 0.000037296 0.000024870 -0.000038202 0.000031986 0.000064246 0.000001546 -0.000041380 -0.000009544 0.000002754 -0.000011829 -0.000008032 0.000005685 -0.000006508 -0.000010734 0.000009573 0.000001048 256.1720999999999 AuxInfo=1/0/N:20,17,14,12,13,18,19,8,6,16,7,9,15,11,10,5,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:40OO1O1NNCCCC3C3C3C3C3CC3CCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s2s4s5;s3s5s8;s9;s9;;s1;s1s14;s14;s12s15;s13s15;s17;s6;s6;s7;s7;s8;s8;s5;s12;s13;s14;s14;s16;s16;s17;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000145713 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H20N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.1720999999999 0 1 AuxInfo=1/0/N:20,17,14,12,13,18,19,8,6,16,7,9,15,11,10,5,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:40OO1O1NNCCCC3C3C3C3C3CC3CCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s2s4s5;s3s5s8;s9;s9;;s1;s1s14;s14;s12s15;s13s15;s17;s6;s6;s7;s7;s8;s8;s5;s12;s13;s14;s14;s16;s16;s17;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5772.inp" -scrdir="/scratch/" chk=000145713-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000145713 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000563 0.000108 0.084949 0.027073 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.623900e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1456.2021462620 240 560 240 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1720999999999 AuxInfo=1/0/N:20,17,14,12,13,18,19,8,6,16,7,9,15,11,10,5,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:40OO1O1NNCCCC3C3C3C3C3CC3CCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s2s4s5;s3s5s8;s9;s9;;s1;s1s14;s14;s12s15;s13s15;s17;s6;s6;s7;s7;s8;s8;s5;s12;s13;s14;s14;s16;s16;s17;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.266800 0.000000 9.560622 4.650731 0.000000 6.504191 2.352941 4.147256 0.000000 8.040954 2.334489 2.326019 2.374587 0.000000 6.646379 3.671446 3.695689 1.479844 2.760146 0.000000 5.768551 2.836992 5.634004 1.486911 3.749178 2.552935 0.000000 8.096802 4.162710 2.468692 2.483307 2.454743 1.539031 3.822679 0.000000 4.244015 3.646485 6.407663 2.518521 4.573381 3.173008 1.524818 4.656884 0.000000 7.146610 1.266650 3.672793 1.384566 1.429400 2.488577 2.469282 2.907937 3.385507 0.000000 8.558383 3.653895 1.259199 2.890469 1.403075 2.540815 4.377061 1.526579 5.196169 2.544132 0.000000 3.684729 5.026946 7.231040 3.520315 5.674185 3.694032 2.564873 5.228263 1.419170 4.613983 6.047196 0.000000 3.761463 3.536623 6.695626 3.230396 4.725091 4.009094 2.553463 5.381167 1.416762 3.595529 5.572640 2.436141 0.000000 2.418396 9.195421 11.444021 8.725498 9.988225 8.867799 8.068666 10.245360 6.552187 9.192816 10.550302 6.101461 5.809280 0.000000 1.401140 5.951464 8.402825 5.140067 6.779594 5.388380 4.370697 6.868550 2.845928 5.812802 7.338982 2.443800 2.446279 3.736757 0.000000 1.476663 7.673172 10.113158 7.302111 8.545703 7.557796 6.658423 8.940000 5.163744 7.710481 9.184348 4.909474 4.315004 1.529702 2.466960 0.000000 3.817175 9.963125 12.284129 9.778179 10.814106 9.998842 9.187687 11.317677 7.706110 10.075527 11.458797 7.435986 6.771219 1.546736 5.004486 2.551772 0.000000 2.383291 6.024714 8.184156 4.730221 6.683196 4.802856 3.862668 6.323589 2.462279 5.692506 7.065596 1.407700 2.821943 4.790956 1.417263 3.739567 6.195267 0.000000 2.497845 4.844191 7.712285 4.519681 5.894003 5.052686 3.858830 6.453010 2.464359 4.899434 6.662033 2.823967 1.411695 4.405763 1.419595 2.904153 5.368395 2.455457 0.000000 4.984719 11.477971 13.654493 11.190534 12.268060 11.326813 10.581363 12.648013 9.076766 11.549080 12.849173 8.668246 8.227237 2.566817 6.290684 3.928187 1.543763 7.350326 6.816379 0.000000 5.968368 4.041757 3.913951 2.135478 3.097214 1.109436 3.030028 2.189547 3.124913 2.936980 2.900830 3.523298 3.723431 8.081864 4.813102 6.819817 9.182887 4.368787 4.533555 10.483554 0.000000 6.632544 4.450445 4.586806 2.102074 3.793173 1.103985 2.630972 2.179872 3.218605 3.363236 3.487262 3.371225 4.341650 8.947228 5.400492 7.711883 10.191902 4.548669 5.315332 11.456856 1.782095 0.000000 6.258721 2.377249 6.021342 2.082642 3.917224 3.435338 1.103394 4.499947 2.175383 2.506687 4.796844 3.364433 2.779922 8.459184 4.872571 7.003570 9.477177 4.557912 4.146303 10.913969 3.955947 3.630757 0.000000 6.226795 3.751466 6.063303 2.104604 4.428035 2.770586 1.106292 3.964548 2.172893 3.276448 4.815946 2.664866 3.453283 8.605231 4.871502 7.276612 9.826098 4.065860 4.628948 11.155784 3.428982 2.414618 1.792337 0.000000 8.392384 5.185297 2.635669 3.439845 3.324950 2.191928 4.695811 1.102099 5.337478 3.922458 2.142164 5.700210 6.065571 10.478806 7.264077 9.264248 11.571121 6.673776 6.991621 12.833804 2.476685 2.595023 5.478819 4.764092 0.000000 8.821462 4.433039 2.947642 2.822737 2.955538 2.186345 4.012408 1.107369 5.102264 3.274855 2.140145 5.663166 5.970686 11.053331 7.542798 9.730679 12.167885 6.882855 7.142021 13.506126 3.101092 2.463354 4.579019 3.929912 1.782627 0.000000 8.597147 2.491357 2.541861 3.276149 1.025056 3.772394 4.535125 3.393034 5.301690 2.075478 2.083864 6.489850 5.236464 10.409164 7.374810 8.953430 11.113738 7.430497 6.357766 12.590850 4.010440 4.814786 4.524498 5.292587 4.176358 3.838817 0.000000 4.548733 5.510510 7.346434 3.694841 5.970088 3.663083 2.774201 5.118665 2.182162 4.963423 6.162787 1.097627 3.433920 6.956135 3.434153 5.869695 8.355527 2.166071 3.921548 9.512592 3.692776 3.029383 3.658522 2.423812 5.527782 5.398267 6.872097 0.000000 4.663515 2.749460 6.370270 3.177781 4.239452 4.204033 2.745733 5.385250 2.172805 3.109146 5.297322 3.429356 1.096476 6.501087 3.439782 4.973595 7.285670 3.918396 2.174324 8.793789 4.020753 4.737606 2.632471 3.795987 6.174536 5.950738 4.577372 4.339914 0.000000 2.628281 9.631148 12.082336 9.090760 10.550826 9.273182 8.280329 10.713135 6.765433 9.651898 11.121683 6.184189 6.151745 1.106939 3.963119 2.159275 2.187249 4.838948 4.793904 2.806752 8.567839 9.242213 8.647616 8.714460 10.976709 11.449626 11.023088 6.956166 6.910674 0.000000 2.635005 9.523258 11.338748 8.837498 10.072500 8.794147 8.287514 10.125982 6.774864 9.378146 10.496274 6.194833 6.160107 1.106917 3.970826 2.160601 2.187337 4.849545 4.800347 2.806441 7.937746 8.837871 8.804023 8.774308 10.244087 10.971243 10.540505 6.969718 6.920176 1.778033 0.000000 2.123169 7.316825 9.474955 7.038190 8.010773 7.239531 6.608392 8.522053 5.174833 7.319001 8.633696 5.102146 4.199691 2.189695 2.755450 1.110442 2.825478 4.075897 2.850400 4.258061 6.415880 7.529575 6.975372 7.331545 8.809319 9.389414 8.351446 6.105413 4.729359 3.093785 2.522334 0.000000 2.123533 7.463514 10.370653 7.365410 8.617940 7.830178 6.607308 9.228778 5.170795 7.677307 9.400292 5.098897 4.194053 2.188464 2.753749 1.110277 2.818510 4.073337 2.846325 4.252388 7.198557 8.015588 6.781222 7.267657 9.670335 9.959567 8.965348 6.099906 4.720224 2.523419 3.093975 1.803817 0.000000 4.130696 9.718126 11.800221 9.617898 10.429055 9.799577 9.185009 11.030358 7.745471 9.810725 11.058665 7.599159 6.724196 2.184089 5.178691 2.784830 1.109184 6.436064 5.361403 2.180175 8.925638 10.095616 9.486372 9.902772 11.251660 11.937339 10.664185 8.560032 7.143733 3.101188 2.541725 2.601322 3.149922 0.000000 4.126281 9.824303 12.516196 9.851195 10.891780 10.231455 9.178756 11.571468 7.737410 10.072923 11.653778 7.590473 6.716885 2.183786 5.172821 2.783930 1.109132 6.427972 5.355958 2.180155 9.490058 10.451176 9.341838 9.849952 11.922118 12.378266 11.141534 8.548909 7.135026 2.540835 3.101012 3.158418 2.592649 1.776522 0.000000 2.562474 7.064896 8.949747 5.607534 7.601513 5.499875 4.752405 6.985068 3.461179 6.662079 7.857721 2.189223 3.916031 4.777250 2.166228 4.036483 6.282538 1.094296 3.437919 7.256926 5.053795 5.088469 5.498214 4.771053 7.217108 7.515982 8.392335 2.515695 5.012467 4.676643 4.690014 4.508779 4.504999 6.628870 6.619133 0.000000 2.789256 5.184346 8.149282 5.264419 6.313347 5.860624 4.721615 7.167197 3.446879 5.403204 7.180805 3.917600 2.168687 4.117539 2.194463 2.598347 4.797762 3.453874 1.093775 6.314103 5.287378 6.246906 4.859277 5.582274 7.710246 7.905633 6.623725 5.015186 2.490725 4.639044 4.645457 2.359620 2.350170 4.685860 4.680029 4.348602 0.000000 5.137998 11.782408 13.606357 11.322986 12.377420 11.314933 10.795140 12.596162 9.284584 11.739188 12.846574 8.782193 8.520974 2.831498 6.477564 4.252063 2.197764 7.436475 7.119225 1.106055 10.417428 11.419196 11.227856 11.334393 12.687207 13.484875 12.737968 9.571656 9.147708 3.168235 2.618995 4.472796 4.815414 2.545399 3.106715 7.248393 6.707098 0.000000 5.133855 11.870190 14.234506 11.522338 12.771324 11.692364 10.789277 13.074543 9.277301 11.959875 13.364472 8.774054 8.514716 2.830739 6.472300 4.251008 2.197540 7.428832 7.114646 1.106062 10.906870 11.735775 11.104890 11.287481 13.287939 13.878201 13.141875 9.561045 9.140470 2.618478 3.166693 4.819508 4.468549 3.106601 2.545366 7.238795 6.702626 1.785709 0.000000 5.933443 12.088278 14.302181 11.961548 12.909480 12.145083 11.389447 13.431947 9.906798 12.224035 13.537844 9.596646 8.962686 3.531510 7.181502 4.746934 2.201814 8.315071 7.564514 1.105131 11.290293 12.339493 11.665764 12.020680 13.632999 14.311280 13.160960 10.481088 9.434958 3.822655 3.822729 4.950988 4.943450 2.525700 2.525464 8.287621 6.944885 1.787010 1.787123 0.000000 C15H20N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1720999999999 AuxInfo=1/0/N:20,17,14,12,13,18,19,8,6,16,7,9,15,11,10,5,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:40OO1O1NNCCCC3C3C3C3C3CC3CCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s2s4s5;s3s5s8;s9;s9;;s1;s1s14;s14;s12s15;s13s15;s17;s6;s6;s7;s7;s8;s8;s5;s12;s13;s14;s14;s16;s16;s17;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7326398 0.1046428 0.1016075 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= 12880 NPrTT= 65460 LenC2= 10310 LenP2D= 32423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.62D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 223 223 224 224 224 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -917.187974756140 -916.978605895538 0.209368860601 -917.476993627593 -0.498387732055 -917.598079025202 -0.121085397609 -917.612766041110 -0.014687015908 -917.627524993599 -0.014758952490 -917.628371188299 -0.000846194700 -917.628411062807 -0.000039874508 -917.628429425210 -0.000018362402 -917.628602559009 -0.000173133800 -917.628603031209 -0.000000472200 -917.628601914839 0.000001116370 -917.628604570319 -0.000002655480 -917.628604673440 -0.000000103121 -917.628604676548 -0.000000003108 -917.628604676652 -0.000000000105 -917.628604676720 -0.000000000067 -917.628604676722 -0.000000000003 -917.628604677 18 9.131732245662e+02 -5.051694073281e+03 1.764690097776e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194710 IEndB= 194710 NGot= 402653184 MDV= 402532955 LenX= 402532955 LenY= 402474914 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652540 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 3.32D+02 1.11D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.28D+02 2.13D+00. 120 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 3.85D-01 6.33D-02. 120 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 1.62D-04 9.36D-04. 80 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 2.82D-08 1.81D-05. 4 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 3.27D-12 1.56D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 1.21D-15 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 567 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.540 1.199 158.190 0.975 -15.774 155.624 359.738 7.288 291.158 -0.375 -48.503 312.649 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3573.700S 2017-07-21T14:26:40.000+02:00 -18.79266 -18.75577 -18.74460 -14.04937 -14.04521 -10.03950 -10.02448 -9.96865 -9.95996 -9.95644 -9.94517 -9.92991 -9.91532 -9.91426 -9.91094 -9.91006 -9.90811 -9.90269 -9.90035 -9.88831 -0.98172 -0.96896 -0.96131 -0.88233 -0.84790 -0.78262 -0.73530 -0.72933 -0.70031 -0.68451 -0.66567 -0.63307 -0.63181 -0.58761 -0.57964 -0.55587 -0.53421 -0.52771 -0.51332 -0.49367 -0.48160 -0.46325 -0.44240 -0.44201 -0.43384 -0.42433 -0.40832 -0.40334 -0.39642 -0.39063 -0.38654 -0.38240 -0.37800 -0.37680 -0.36483 -0.35891 -0.35212 -0.35011 -0.34194 -0.33148 -0.32278 -0.32042 -0.31834 -0.30530 -0.29871 -0.29012 -0.28031 -0.27678 -0.24661 -0.23660 -0.23356 -0.22088 -0.21383 -0.19561 -0.06278 -0.04554 -0.03502 0.00398 0.04667 0.06282 0.07576 0.07760 0.07989 0.08293 0.08782 0.09404 0.09591 0.10795 0.11852 0.11988 0.12817 0.13019 0.13965 0.14227 0.14270 0.14440 0.15010 0.15713 0.16238 0.16437 0.17197 0.17214 0.17849 0.18018 0.18627 0.18794 0.19665 0.20290 0.21207 0.22384 0.22897 0.23142 0.23773 0.24079 0.24468 0.25894 0.26011 0.26882 0.27668 0.28066 0.28381 0.29445 0.29580 0.30032 0.30490 0.30838 0.32142 0.32391 0.32976 0.33176 0.33882 0.34328 0.35027 0.35364 0.36357 0.36471 0.37335 0.37882 0.38637 0.39126 0.39569 0.40228 0.41140 0.41423 0.42588 0.43234 0.44244 0.44761 0.46014 0.46626 0.47035 0.47800 0.48181 0.48790 0.50892 0.51705 0.52363 0.56002 0.57405 0.59036 0.60927 0.61900 0.62513 0.64756 0.66010 0.66767 0.67761 0.71272 0.73068 0.73579 0.74403 0.76519 0.78716 0.79367 0.80686 0.83130 0.83663 0.84903 0.84996 0.86060 0.88091 0.90026 0.90970 0.91976 0.92906 0.93747 0.95170 0.95454 0.96779 0.98776 1.00212 1.01552 1.01867 1.04200 1.05369 1.07036 1.07470 1.09027 1.09577 1.10656 1.11395 1.12483 1.12815 1.13804 1.14741 1.16444 1.17521 1.20667 1.24280 1.27578 1.28901 1.32311 1.34738 1.41842 1.43576 1.45376 1.52324 1.64926 1.71466 1.80502 22.28827 22.35746 22.41711 22.48404 22.51805 22.53974 22.56868 22.57183 22.60074 22.62140 22.63398 22.65339 22.66298 22.71144 22.78151 31.45808 31.48761 41.53243 41.55829 41.56635 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.264271 -0.284668 -0.221883 -0.111961 -0.399221 -0.365737 -0.596810 -0.476952 0.509045 0.250526 0.142334 -0.399878 -0.378618 -0.381317 0.347556 -0.293897 -0.342770 -0.386420 -0.351826 -0.685869 0.246723 0.232617 0.268735 0.227766 0.249876 0.253374 0.355053 0.228590 0.266930 0.211058 0.210625 0.203810 0.204290 0.194102 0.194359 0.250748 0.250269 0.212433 0.212605 0.218675 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N N C C C C C C C C C C C C C C C -0.264271 -0.284668 -0.221883 -0.111961 -0.044168 0.113603 -0.100309 0.026298 0.509045 0.250526 0.142334 -0.171288 -0.111688 0.040366 0.347556 0.114203 0.045691 -0.135672 -0.101557 -0.042157 0.00000 1.37165432e+00 7.82376135e-01 -6.08440740e-01 2.49539989e+02 1.19884018e+00 1.58190170e+02 9.75200779e-01 -1.57743728e+01 1.55624173e+02 -10.7703 -5.7615 -0.6922 -0.0003 0.0004 0.0007 13.7223 22.3986 33.2566 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1877 22.0462 33.1396 37.0771 58.6600 66.1606 80.7644 103.0501 141.4154 151.7181 162.7452 168.7460 197.4881 219.4196 230.9774 272.7877 288.6369 324.3636 364.3417 382.8706 400.2026 414.7749 444.6088 467.8015 489.6395 521.4404 533.3246 579.5547 589.9679 632.5006 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