Gaussian 09 GINC-KIMIK2019 CBGUSER 000281324 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 264.1940999999998 0 1 AuxInfo=1/0/N:21,20,18,19,11,12,17,14,9,13,15,7,5,8,10,6,16,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:39OO1NNC3C3C3C3CC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3s7;s5;s4s6;s7;s8;s1s9;s10;;s2s4s15;s14s15;s11;s12s18;s15;s20;s9;s9;s3;s11;s12;s13;s13;s4;s14;s17;s18;s19;s20;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16061.inp" -scrdir="/scratch/" chk=000281324.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000281324 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 4 4 4 5 5 5 6 7 7 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 15 17 18 18 19 20 20 20 21 21 21 13 39 16 6 8 24 10 16 29 6 7 9 10 8 11 12 13 22 23 14 18 25 19 26 27 28 17 30 16 17 20 31 19 32 33 21 34 35 36 37 38 1.438 0.9853 1.2184 1.4165 1.399 1.0028 1.3933 1.4395 1.0481 1.3955 1.4408 1.4828 1.4681 1.436 1.4107 1.4133 1.537 1.1125 1.1112 1.3759 1.3813 1.0878 1.3805 1.0849 1.1037 1.1069 1.43 1.0847 1.4665 1.363 1.5017 1.092 1.4235 1.0886 1.0903 1.5285 1.1086 1.1146 1.0956 1.0977 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 6 6 8 10 10 16 6 6 7 3 3 5 5 5 8 3 3 7 5 5 5 13 13 22 4 4 6 7 7 18 8 8 19 1 1 1 9 9 27 10 10 17 16 16 17 2 2 4 14 14 15 11 11 19 12 12 18 15 15 15 21 21 34 20 20 20 36 36 37 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 39 8 24 24 16 29 29 7 9 9 5 10 10 8 11 11 7 12 12 13 22 23 22 23 23 6 14 14 18 25 25 19 26 26 9 27 28 27 28 28 17 30 30 17 20 20 4 15 15 15 31 31 19 32 32 18 33 33 21 34 35 34 35 35 36 37 38 37 38 38 109.7739 108.343 124.8863 126.7706 122.316 120.0605 117.6163 107.3493 126.657 125.9877 109.2149 120.398 130.3759 107.2364 133.7556 119.008 107.8564 130.1762 121.9671 111.5687 110.4072 110.2976 109.821 109.5417 104.9998 117.4844 120.204 122.3097 118.8058 119.7095 121.4846 117.1206 120.8857 121.9937 111.2049 108.8532 102.7512 111.8565 111.7696 110.0092 119.7813 121.2604 118.9327 120.6191 116.4138 122.9629 116.1888 128.1275 115.682 121.3915 117.9203 120.6876 121.4112 120.2439 118.3449 121.6868 119.9632 118.35 111.5624 110.0711 109.7264 110.2282 109.3713 105.7117 111.0838 111.0282 111.8478 107.3692 107.8653 107.4441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 39 8 8 24 24 6 6 24 24 16 16 29 29 10 10 29 29 7 7 9 9 6 6 9 9 6 6 6 7 7 7 3 3 5 5 5 5 11 11 5 5 8 8 3 3 7 7 5 5 5 22 22 22 23 23 23 4 4 6 6 7 7 25 25 8 8 26 26 10 10 30 30 17 17 20 20 16 16 20 20 16 16 16 17 17 17 11 11 32 32 15 15 15 34 34 34 35 35 35 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20 20 20 20 20 20 20 13 13 13 6 6 6 6 8 8 8 8 10 10 10 10 16 16 16 16 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 21 21 9 27 28 5 10 5 10 7 12 7 12 6 14 6 14 2 15 2 15 3 10 3 10 8 11 8 11 13 22 23 13 22 23 4 14 4 14 3 12 3 12 18 25 18 25 19 26 19 26 1 27 28 1 27 28 1 27 28 17 30 17 30 19 32 19 32 18 33 18 33 15 31 15 31 2 4 2 4 14 31 14 31 21 34 35 21 34 35 12 33 12 33 36 37 38 36 37 38 36 37 38 -71.6205 52.0514 168.6659 0.0079 -178.8953 179.9313 1.0281 -0.0058 -179.779 -179.9273 0.2994 -179.7923 0.702 -0.7887 179.7056 179.4744 -0.9521 0.4477 -179.9788 -0.0068 178.7514 179.1437 -2.0981 0.0031 -179.8803 -179.1546 0.9619 -97.2519 25.1664 140.7631 81.746 -155.8357 -40.239 -134.8956 44.599 46.464 -134.0414 0.0017 179.7974 179.9054 -0.2988 -179.8818 0.2138 0.2455 -179.6589 179.9151 -0.1776 0.1696 -179.9232 48.3533 -73.5899 162.5497 -74.4009 163.6559 39.7955 170.7732 48.83 -75.0304 -0.1004 -178.2399 -179.5816 2.2789 -0.0795 179.9972 179.8231 -0.1002 0.0049 179.9489 -179.9012 0.0428 -0.1928 -179.9139 177.99 -1.7311 -179.8399 0.6467 -0.5728 179.9137 -0.1037 179.6097 -179.3214 0.392 -102.4593 134.8432 18.9118 76.789 -45.9085 -161.8399 -0.0501 -179.995 179.8745 -0.0703 179.5835 60.178 -59.8318 -57.809 -177.2145 62.7758 58.0064 -61.3991 178.5911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 67656 LenC2= 11465 LenP2D= 36708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.64D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00270 0.00386 0.00483 0.00711 0.01220 0.01340 0.01385 0.01432 0.01486 0.01540 0.01695 0.01731 0.01745 0.01758 0.01826 0.01957 0.02010 0.02029 0.02072 0.02112 0.02129 0.02157 0.02207 0.02242 0.02318 0.02822 0.04193 0.04317 0.04809 0.05084 0.05443 0.05570 0.05599 0.05687 0.05869 0.08883 0.09279 0.09475 0.11877 0.12855 0.13698 0.14971 0.15084 0.15827 0.15926 0.15967 0.15991 0.16000 0.16000 0.16000 0.16008 0.16032 0.16650 0.17663 0.22001 0.22197 0.22433 0.22623 0.23059 0.23600 0.23915 0.24003 0.24545 0.24638 0.24949 0.25185 0.25635 0.26744 0.28562 0.29392 0.31730 0.32091 0.32321 0.32499 0.32657 0.32759 0.33016 0.33284 0.33937 0.34160 0.34191 0.34281 0.34584 0.34781 0.34966 0.35071 0.35140 0.35410 0.35432 0.35456 0.35848 0.37166 0.37430 0.39373 0.40243 0.40991 0.41210 0.41906 0.42591 0.43162 0.43665 0.45202 0.45994 0.47182 0.47460 0.48301 0.48997 0.50811 0.51523 0.67908 0.85816 RFO step: Lambda=-5.42414303D-07. 1 2 3 0.00124684 0.00000106 0.00000000 0.00000079 0.00000028 0.00000028 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 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 2.79688 1.87246 2.40799 2.66706 2.63783 1.92445 2.62591 2.69539 1.97649 2.66372 2.74167 2.85153 2.77848 2.72233 2.68644 2.66863 2.93322 2.08837 2.09296 2.64221 2.65986 2.07131 2.66352 2.07024 2.09311 2.08201 2.70631 2.06535 2.78196 2.63148 2.85937 2.07343 2.69790 2.07019 2.07029 2.93587 2.09156 2.09137 2.08904 2.08440 2.08879 1.89771 1.91630 2.16088 2.20001 2.18226 2.07840 2.02093 1.86445 2.21571 2.20250 1.89597 2.08707 2.29849 1.87954 2.32704 2.07657 1.86840 2.27869 2.13609 1.96598 1.92367 1.92307 1.89628 1.88853 1.86302 2.07424 2.07210 2.13684 2.07502 2.10743 2.10073 2.04846 2.12431 2.11041 1.93887 1.91617 1.83455 1.93618 1.93231 1.90293 2.08203 2.09186 2.10744 2.08581 2.04377 2.15357 2.09159 2.18054 2.01086 2.13245 2.07368 2.07691 2.11372 2.09107 2.07839 2.11641 2.08473 2.08203 1.96383 1.91462 1.89813 1.91641 1.88465 1.88423 1.92808 1.91936 1.93948 1.88892 1.88923 1.89763 -1.43131 0.71677 2.76118 -0.01451 -3.10140 -3.04488 0.15142 0.01335 -3.12720 3.04062 -0.09993 -3.10668 0.03771 0.09838 -3.04041 3.11900 -0.04243 -0.08420 3.03756 0.00951 3.08738 -3.09884 -0.02097 -0.00139 -3.13386 3.10729 -0.02518 -1.65292 0.46806 2.51963 1.52809 -2.63411 -0.58254 -2.53897 0.59971 0.67206 -2.47245 -0.00727 3.13339 3.12673 -0.01580 -3.13971 0.00560 0.01182 -3.12604 -3.13434 0.00162 0.00843 -3.13879 0.91821 -1.21831 2.94969 -1.21825 2.92841 0.81323 3.04847 0.91194 -1.20324 -0.00358 -3.08033 3.14092 0.06417 -0.00137 3.14071 3.13651 -0.00459 0.00251 3.13976 -3.13350 0.00375 -0.02281 3.13716 3.05335 -0.06987 3.13478 0.01417 -0.01492 -3.13553 0.01667 3.13986 -3.11627 0.00691 -1.29008 2.85427 0.79709 1.84306 -0.29578 -2.35296 -0.00609 3.13984 3.13502 -0.00223 3.12903 1.04513 -1.05689 -1.01632 -3.10022 1.08094 1.03405 -1.04985 3.13132 0.00012 -0.00002 0.00027 0.00000 -0.00001 -0.00003 -0.00008 -0.00009 0.00008 0.00003 -0.00005 0.00001 -0.00005 0.00005 -0.00004 -0.00003 0.00015 0.00001 -0.00002 0.00006 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00006 0.00000 -0.00010 0.00007 -0.00007 0.00000 -0.00004 -0.00001 0.00000 -0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00007 -0.00001 0.00001 0.00000 -0.00002 -0.00010 0.00012 -0.00001 -0.00003 0.00004 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00009 -0.00001 -0.00005 -0.00001 -0.00002 0.00001 -0.00005 0.00002 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00012 -0.00005 -0.00006 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00003 -0.00002 -0.00003 -0.00002 0.00005 -0.00003 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00006 0.00002 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00004 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00003 0.00004 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 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0.00002 -0.00002 0.00003 0.00009 -0.00012 0.00002 0.00014 -0.00016 0.00021 -0.00025 -0.00016 0.00003 0.00011 0.00005 -0.00004 -0.00009 0.00015 -0.00007 0.00023 -0.00016 -0.00015 -0.00007 0.00020 -0.00005 0.00016 -0.00010 -0.00002 -0.00016 0.00018 0.00002 -0.00019 0.00017 -0.00016 0.00007 0.00009 0.00000 -0.00019 0.00019 -0.00013 -0.00003 0.00002 0.00009 0.00008 -0.00003 0.00025 0.00025 0.00010 -0.00148 -0.00024 -0.00347 -0.00222 0.00078 0.00096 0.00281 0.00299 0.00056 0.00010 0.00007 -0.00039 0.00043 -0.00049 0.00087 -0.00004 0.00155 0.00011 0.00066 -0.00078 -0.00107 -0.00105 -0.00020 -0.00018 -0.00030 -0.00012 -0.00007 -0.00135 -0.00117 -0.00112 -0.00195 -0.00147 -0.00038 0.00010 0.00019 0.00003 0.00017 0.00001 -0.00012 -0.00001 -0.00009 0.00002 -0.00012 -0.00021 0.00008 -0.00001 0.00176 0.00191 0.00176 0.00153 0.00169 0.00154 0.00155 0.00170 0.00155 0.00034 0.00012 -0.00014 -0.00035 0.00008 0.00024 -0.00003 0.00013 -0.00009 -0.00014 0.00000 -0.00005 -0.00036 -0.00054 -0.00015 -0.00034 -0.00052 0.00045 -0.00053 0.00044 -0.00005 0.00014 -0.00004 0.00015 0.00296 0.00301 0.00269 0.00295 0.00300 0.00268 0.00001 0.00006 -0.00015 -0.00010 0.00087 0.00086 0.00090 0.00086 0.00084 0.00089 0.00098 0.00096 0.00101 0.00033 -0.00001 0.00051 -0.00003 -0.00003 -0.00009 -0.00015 -0.00040 0.00019 0.00012 -0.00018 0.00000 -0.00014 0.00019 -0.00011 -0.00010 0.00042 -0.00002 -0.00008 0.00021 0.00005 -0.00004 0.00008 -0.00005 -0.00009 -0.00001 -0.00020 -0.00001 -0.00041 0.00023 -0.00022 0.00000 -0.00016 -0.00002 -0.00002 0.00000 -0.00009 0.00003 -0.00006 -0.00004 -0.00003 0.00007 0.00000 0.00009 0.00014 -0.00008 -0.00044 0.00053 -0.00002 -0.00026 0.00029 0.00001 0.00002 -0.00010 0.00003 -0.00001 -0.00002 -0.00004 0.00010 -0.00006 0.00010 0.00017 -0.00018 0.00004 -0.00018 0.00004 0.00004 -0.00002 -0.00002 0.00005 0.00012 -0.00017 0.00004 0.00017 -0.00021 0.00028 -0.00030 -0.00032 0.00005 0.00016 0.00009 -0.00004 -0.00013 0.00018 -0.00012 0.00030 -0.00018 -0.00015 -0.00015 0.00027 -0.00004 0.00019 -0.00015 -0.00003 -0.00019 0.00022 0.00002 -0.00022 0.00021 -0.00026 0.00017 0.00006 -0.00006 -0.00019 0.00029 -0.00010 0.00003 0.00002 0.00006 0.00010 -0.00012 0.00079 0.00084 0.00064 -0.00102 0.00014 -0.00323 -0.00207 0.00056 0.00082 0.00283 0.00309 0.00096 0.00038 0.00056 -0.00002 0.00045 -0.00100 0.00081 -0.00064 0.00104 -0.00030 0.00055 -0.00079 -0.00070 -0.00084 -0.00023 -0.00037 -0.00042 -0.00017 -0.00013 -0.00099 -0.00075 -0.00070 -0.00231 -0.00170 -0.00084 -0.00023 0.00009 -0.00015 0.00021 -0.00002 0.00006 0.00011 -0.00010 -0.00005 -0.00016 -0.00025 0.00014 0.00004 0.00209 0.00223 0.00197 0.00177 0.00192 0.00165 0.00180 0.00194 0.00168 0.00036 0.00026 -0.00024 -0.00034 0.00011 0.00023 0.00006 0.00018 -0.00013 -0.00013 -0.00003 -0.00004 -0.00043 -0.00069 -0.00034 -0.00060 -0.00065 0.00088 -0.00097 0.00056 -0.00022 0.00004 0.00012 0.00038 0.00107 0.00120 0.00072 0.00074 0.00087 0.00038 0.00001 0.00001 -0.00011 -0.00010 0.00105 0.00102 0.00113 0.00105 0.00101 0.00112 0.00126 0.00122 0.00134 2.79720 1.87245 2.40850 2.66704 2.63780 1.92435 2.62576 2.69499 1.97667 2.66384 2.74149 2.85153 2.77834 2.72251 2.68633 2.66853 2.93364 2.08835 2.09288 2.64242 2.65991 2.07127 2.66360 2.07019 2.09303 2.08200 2.70611 2.06534 2.78156 2.63172 2.85915 2.07343 2.69774 2.07017 2.07027 2.93587 2.09147 2.09141 2.08898 2.08437 2.08876 1.89778 1.91630 2.16097 2.20016 2.18218 2.07796 2.02146 1.86443 2.21545 2.20280 1.89599 2.08709 2.29839 1.87958 2.32703 2.07655 1.86836 2.27880 2.13603 1.96608 1.92384 1.92288 1.89632 1.88835 1.86307 2.07428 2.07209 2.13682 2.07507 2.10755 2.10056 2.04850 2.12448 2.11019 1.93916 1.91587 1.83423 1.93623 1.93246 1.90303 2.08199 2.09173 2.10762 2.08569 2.04408 2.15339 2.09144 2.18039 2.01113 2.13242 2.07387 2.07676 2.11369 2.09088 2.07861 2.11643 2.08451 2.08224 1.96357 1.91479 1.89819 1.91635 1.88446 1.88452 1.92798 1.91939 1.93950 1.88898 1.88933 1.89751 -1.43052 0.71761 2.76181 -0.01553 -3.10126 -3.04811 0.14935 0.01391 -3.12638 3.04345 -0.09684 -3.10572 0.03809 0.09894 -3.04043 3.11945 -0.04343 -0.08339 3.03692 0.01055 3.08708 -3.09829 -0.02177 -0.00209 -3.13470 3.10706 -0.02555 -1.65335 0.46788 2.51950 1.52710 -2.63486 -0.58324 -2.54128 0.59801 0.67122 -2.47268 -0.00718 3.13324 3.12694 -0.01582 -3.13965 0.00571 0.01172 -3.12610 -3.13450 0.00137 0.00857 -3.13875 0.92031 -1.21608 2.95166 -1.21647 2.93033 0.81488 3.05027 0.91388 -1.20156 -0.00322 -3.08007 3.14068 0.06383 -0.00126 3.14093 3.13658 -0.00441 0.00239 3.13963 -3.13353 0.00371 -0.02324 3.13647 3.05301 -0.07047 3.13413 0.01506 -0.01589 -3.13497 0.01645 3.13990 -3.11616 0.00729 -1.28901 2.85547 0.79780 1.84380 -0.29491 -2.35258 -0.00608 3.13986 3.13491 -0.00234 3.13008 1.04615 -1.05576 -1.01527 -3.09921 1.08207 1.03531 -1.04862 3.13265 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000269 0.000036 0.005781 0.001247 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.688460e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 3 4 4 4 5 5 5 6 7 7 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 15 17 18 18 19 20 20 20 21 21 21 13 39 16 6 8 24 10 16 29 6 7 9 10 8 11 12 13 22 23 14 18 25 19 26 27 28 17 30 16 17 20 31 19 32 33 21 34 35 36 37 38 1.48 0.9909 1.2743 1.4113 1.3959 1.0184 1.3896 1.4263 1.0459 1.4096 1.4508 1.509 1.4703 1.4406 1.4216 1.4122 1.5522 1.1051 1.1075 1.3982 1.4075 1.0961 1.4095 1.0955 1.1076 1.1018 1.4321 1.0929 1.4722 1.3925 1.5131 1.0972 1.4277 1.0955 1.0956 1.5536 1.1068 1.1067 1.1055 1.103 1.1053 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 6 6 8 10 10 16 6 6 7 3 3 5 5 5 8 3 3 7 5 5 5 13 13 22 4 4 6 7 7 18 8 8 19 1 1 1 9 9 27 10 10 17 16 16 17 2 2 4 14 14 15 11 11 19 12 12 18 15 15 15 21 21 34 20 20 20 36 36 37 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 39 8 24 24 16 29 29 7 9 9 5 10 10 8 11 11 7 12 12 13 22 23 22 23 23 6 14 14 18 25 25 19 26 26 9 27 28 27 28 28 17 30 30 17 20 20 4 15 15 15 31 31 19 32 32 18 33 33 21 34 35 34 35 35 36 37 38 37 38 38 108.7307 109.7961 123.8093 126.0515 125.0342 119.0836 115.7905 106.8249 126.951 126.1941 108.6313 119.5802 131.6939 107.69 133.3296 118.9786 107.0513 130.5595 122.3892 112.6423 110.218 110.1836 108.649 108.2051 106.7433 118.8453 118.7228 122.4317 118.8899 120.7468 120.3629 117.3679 121.7139 120.9174 111.0892 109.7885 105.1121 110.935 110.713 109.0301 119.2916 119.8548 120.7475 119.5082 117.0997 123.3904 119.8396 124.9356 115.214 122.1806 118.8132 118.998 121.1072 119.8096 119.0833 121.2616 119.4462 119.2917 112.5189 109.6997 108.7549 109.8024 107.9824 107.9584 110.4708 109.9711 111.124 108.227 108.2449 108.726 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 39 39 39 8 8 24 24 6 6 24 24 16 16 29 29 10 10 29 29 7 7 9 9 6 6 9 9 6 6 6 7 7 7 3 3 5 5 5 5 11 11 5 5 8 8 3 3 7 7 5 5 5 22 22 22 23 23 23 4 4 6 6 7 7 25 25 8 8 26 26 10 10 30 30 17 17 20 20 16 16 20 20 16 16 16 17 17 17 11 11 32 32 15 15 15 34 34 34 35 35 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20 20 20 20 20 20 13 13 13 6 6 6 6 8 8 8 8 10 10 10 10 16 16 16 16 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 21 9 27 28 5 10 5 10 7 12 7 12 6 14 6 14 2 15 2 15 3 10 3 10 8 11 8 11 13 22 23 13 22 23 4 14 4 14 3 12 3 12 18 25 18 25 19 26 19 26 1 27 28 1 27 28 1 27 28 17 30 17 30 19 32 19 32 18 33 18 33 15 31 15 31 2 4 2 4 14 31 14 31 21 34 35 21 34 35 12 33 12 33 36 37 38 36 37 38 36 37 -82.0078 41.0679 158.2038 -0.8315 -177.6973 -174.4586 8.6756 0.765 -179.1753 174.2147 -5.7256 -177.9999 2.1608 5.6369 -174.2024 178.7054 -2.4312 -4.8244 174.0391 0.545 176.894 -177.5507 -1.2017 -0.0799 -179.5568 178.0344 -1.4425 -94.7055 26.8177 144.3643 87.5533 -150.9235 -33.3769 -145.4724 34.3607 38.5062 -141.6607 -0.4164 179.5299 179.1487 -0.9051 -179.8922 0.3211 0.6775 -179.1092 -179.5845 0.093 0.4831 -179.8394 52.6098 -69.8043 169.0048 -69.8005 167.7855 46.5945 174.6644 52.2504 -68.9406 -0.2052 -176.4901 179.9615 3.6767 -0.0785 179.9494 179.709 -0.2631 0.1441 179.8952 -179.5361 0.215 -1.307 179.7459 174.9438 -4.0033 179.6095 0.812 -0.8551 -179.6525 0.9554 179.9006 -178.5493 0.396 -73.916 163.5374 45.6697 105.5998 -16.9468 -134.8146 -0.3489 179.8996 179.6234 -0.128 179.2804 59.8816 -60.5553 -58.2309 -177.6296 61.9334 59.247 -60.1518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.1940999999998 AuxInfo=1/0/N:21,20,18,19,11,12,17,14,9,13,15,7,5,8,10,6,16,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:39OO1NNC3C3C3C3CC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3s7;s5;s4s6;s7;s8;s1s9;s10;;s2s4s15;s14s15;s11;s12s18;s15;s20;s9;s9;s3;s11;s12;s13;s13;s4;s14;s17;s18;s19;s20;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.027141 0.000000 4.283533 5.845545 0.000000 2.906362 2.259336 3.626168 0.000000 2.830777 5.254709 2.292392 3.152555 0.000000 3.274033 4.703540 1.416512 2.446324 1.395498 0.000000 3.746904 6.596779 2.291645 4.452451 1.440810 2.285276 0.000000 4.522136 6.880839 1.399048 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0.03393 0.17833 0.24994 1.17440 0.81421 0.74684 0.59708 0.92031 0.89402 0.77601 0.19746 0.14373 0.06567 1.17423 0.81409 0.74059 0.52834 0.91441 0.89785 0.85540 0.01729 0.20663 0.23060 1.17435 0.81394 0.75444 0.40536 0.91780 0.87021 0.81722 -0.13398 -0.02916 0.10416 1.17446 0.81385 0.78718 0.23252 0.83476 0.87969 0.81169 0.20613 0.14606 0.16194 1.17438 0.81399 0.75275 0.53255 0.92355 0.89469 0.80585 0.05465 0.16614 0.19796 1.17436 0.81412 0.75218 0.51773 0.94040 0.90394 0.78172 0.13514 -0.00070 0.23930 1.17438 0.81414 0.75453 0.52180 0.93380 0.91162 0.77453 0.06940 0.02744 0.23223 1.17421 0.81423 0.71923 0.69107 0.85997 0.93247 0.89852 0.11132 0.19055 0.14073 1.17424 0.81436 0.72918 0.66720 0.91697 0.92348 0.87561 0.21500 0.22985 0.14759 0.50902 0.24480 0.50886 0.26615 0.49749 0.18707 0.51994 0.23981 0.51935 0.24016 0.51829 0.27168 0.51479 0.24866 0.45965 0.14114 0.51884 0.23343 0.51796 0.23800 0.51913 0.25285 0.51819 0.25348 0.51274 0.28293 0.50509 0.24419 0.51529 0.26289 0.51278 0.25075 0.51637 0.26830 0.48471 0.14798 -3.6845 -3.4557 -1.9851 5.4275 -123.6764 -114.4883 -130.4358 -13.1783 -9.5359 -8.1982 -0.8095 8.3785 -7.5690 -13.1783 -9.5359 -8.1982 -77.2308 -69.7576 26.5121 -53.4999 -54.7692 -18.8234 -11.9501 -23.6983 -14.2264 -4.4086 -7655.1712 -1519.4012 -531.5978 -288.2760 -76.3948 -187.6957 -186.9969 -39.1672 -149.9596 -1599.2082 -1550.4604 -396.9081 -110.2183 -58.6840 -99.3916 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 0 264.1940999999998 AuxInfo=1/0/N:21,20,18,19,11,12,17,14,9,13,15,7,5,8,10,6,16,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:39OO1NNC3C3C3C3CC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3s7;s5;s4s6;s7;s8;s1s9;s10;;s2s4s15;s14s15;s11;s12s18;s15;s20;s9;s9;s3;s11;s12;s13;s13;s4;s14;s17;s18;s19;s20;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.951409 0.000000 4.428644 5.990239 0.000000 2.867912 2.338131 3.674295 0.000000 2.935396 5.324982 2.291280 3.171772 0.000000 3.340813 4.796034 1.411349 2.462539 1.409580 0.000000 3.962126 6.711108 2.281028 4.500195 1.450831 2.296890 0.000000 4.748176 7.035032 1.395880 4.718787 2.334612 2.296697 1.440593 0.000000 2.500615 4.970443 3.758283 3.281302 1.508964 2.611726 2.639600 3.799193 0.000000 3.560434 3.633112 2.490472 1.389572 2.627890 1.470311 3.749780 3.678002 3.296503 0.000000 4.736310 7.886511 3.618171 5.778684 2.637504 3.703194 1.421604 2.465899 3.322604 5.135869 0.000000 5.987133 8.394616 2.550738 6.084464 3.686137 3.682332 2.499811 1.412179 5.087082 5.001003 2.886310 0.000000 1.480043 4.855111 4.612374 3.611684 2.547482 3.508738 3.472879 4.620581 1.552194 4.051648 3.947027 5.831148 0.000000 4.931390 4.153305 3.002632 2.398599 3.797421 2.514316 4.723348 4.335142 4.551020 1.398199 6.125460 5.490425 5.429871 0.000000 5.219928 2.437094 5.198330 2.447591 5.347934 4.327729 6.588178 6.492377 5.526569 2.858259 7.946257 7.748879 5.994759 2.472715 0.000000 3.884765 1.274251 4.931727 1.426340 4.570427 3.813422 5.915652 6.076180 4.507643 2.498190 7.192093 7.418030 4.721960 2.881263 1.472152 0.000000 5.602402 3.664815 4.402699 2.766831 5.018618 3.812754 6.076107 5.750354 5.517498 2.442392 7.472665 6.902585 6.249857 1.432119 1.392521 2.475035 0.000000 5.955216 9.105366 4.173460 6.920218 3.850482 4.663545 2.436301 2.799744 4.710986 6.132765 1.407538 2.472523 5.286077 6.973776 8.988282 8.341167 8.377423 0.000000 6.486542 9.326389 3.762168 7.047778 4.254321 4.654597 2.832035 2.410577 5.433802 6.076792 2.468962 1.409476 6.085898 6.706924 8.902208 8.437703 8.131745 1.427668 0.000000 6.420633 2.906964 6.691145 3.824094 6.823887 5.839365 8.091770 7.999821 6.876289 4.370686 9.438300 9.239924 7.244306 3.880074 1.513113 2.546802 2.558867 10.498204 10.410168 0.000000 6.955117 3.295113 7.570131 4.511012 7.353157 6.565891 8.701220 8.795946 7.140229 5.152133 9.969579 10.096559 7.563549 4.761737 2.550255 3.233637 3.545631 11.121624 11.178069 1.553595 0.000000 2.819441 4.261589 4.104839 2.787228 2.156587 2.785172 3.481115 4.444344 1.105118 2.982031 4.307313 5.800494 2.174311 4.118538 4.787145 3.809776 4.886844 5.670059 6.293754 6.055357 6.170906 0.000000 3.437382 5.943919 4.388770 4.331153 2.157983 3.428128 2.823014 4.149516 1.107545 4.240808 3.073659 5.286910 2.170286 5.391557 6.469043 5.507846 6.396625 4.458161 5.387537 7.795193 7.932469 1.775712 0.000000 5.102230 6.194656 1.018375 3.982515 3.262943 2.151392 3.267425 2.158412 4.685266 2.742702 4.551447 2.925630 5.478008 2.840709 5.096718 5.066635 4.155013 4.939698 4.287224 6.524596 7.544034 4.920456 5.369870 0.000000 4.674967 7.978950 4.475340 6.045941 2.979687 4.270180 2.194451 3.468654 3.139951 5.603514 1.096088 3.982312 3.614239 6.695576 8.300776 7.419658 7.968796 2.177671 3.462119 9.752695 10.151693 4.158948 2.616581 5.457008 0.000000 6.735967 8.836561 2.898577 6.545187 4.527760 4.231699 3.497418 2.195666 5.992728 5.377323 3.981813 1.095524 6.738875 5.636484 7.958012 7.793618 6.998467 3.468175 2.184841 9.404777 10.362796 6.616993 6.273945 2.888765 5.077779 0.000000 2.127759 5.876246 4.883333 4.549526 2.900029 4.025454 3.369852 4.594537 2.205619 4.831068 3.488547 5.622275 1.107628 6.211401 6.978698 5.728402 7.145949 4.731111 5.654993 8.265206 8.647419 3.095190 2.471192 5.786779 3.040681 6.587668 0.000000 2.062676 4.813546 5.606559 4.052321 3.490512 4.403964 4.480467 5.669244 2.198380 4.722301 4.856611 6.893475 1.101754 6.054845 6.266543 4.921182 6.704043 6.217817 7.105094 7.372602 7.497791 2.437954 2.573745 6.455193 4.358126 7.812054 1.799032 0.000000 1.851493 2.522206 3.909015 1.045913 2.927860 2.636147 4.263992 4.719184 2.773742 2.106601 5.408167 6.086989 2.723413 3.342664 3.383568 2.103928 3.809743 6.615571 6.899895 4.642150 5.233505 2.468323 3.863100 4.383459 5.551590 6.667495 3.661483 3.151709 0.000000 5.675693 5.244001 2.767969 3.391421 4.026540 2.747352 4.668611 4.042897 4.996921 2.161228 6.031411 5.021256 6.035568 1.092939 3.455951 3.972348 2.201348 6.709172 6.284344 4.757031 5.605493 4.682600 5.707473 2.436818 6.715548 5.038485 6.710774 6.745571 4.252400 0.000000 6.692134 4.574643 5.078840 3.863886 5.942413 4.693748 6.898772 6.433018 6.513131 3.428105 8.292942 7.472053 7.319441 2.183912 2.150436 3.470080 1.097214 9.109874 8.751584 2.773840 3.725790 5.872363 7.339185 4.678865 8.845345 7.440649 8.201744 7.777674 4.906507 2.520669 0.000000 6.711020 10.027594 5.268001 7.898061 4.784538 5.705744 3.432648 3.894969 5.450756 7.171141 2.171255 3.452511 5.920447 8.041040 10.018173 9.319568 9.438519 1.095499 2.181472 11.523407 12.098440 6.442582 5.040041 6.030630 2.506184 4.357604 5.234120 6.767899 7.527981 7.779645 10.179291 0.000000 7.521395 10.375015 4.694279 8.091407 5.348368 5.691871 3.927361 3.409037 6.520769 7.086096 3.450941 2.169121 7.137003 7.632737 9.881464 9.468750 9.053845 2.183792 1.095552 11.381428 12.187725 7.385147 6.433868 5.082513 4.352840 2.510980 6.645090 8.151879 7.960182 7.131613 9.612885 2.496175 0.000000 7.293434 3.964649 7.005244 4.589418 7.446144 6.335609 8.622467 8.365031 7.661835 4.879537 10.005843 9.518183 8.127662 4.099962 2.154898 3.458314 2.675048 10.977404 10.760505 1.106803 2.191745 6.873282 8.570929 6.692527 10.409710 9.563610 9.118916 8.336714 5.489478 4.797981 2.445523 12.030109 11.681030 0.000000 6.368701 2.685723 7.136199 4.068742 7.210743 6.265756 8.489891 8.427280 7.212469 4.831027 9.820401 9.669483 7.350736 4.543070 2.142692 2.710291 3.333515 10.893942 10.826243 1.106707 2.167968 6.454769 8.190336 6.970396 10.109913 9.842626 8.346145 7.437980 4.725409 5.487481 3.650090 11.909953 11.799851 1.790295 0.000000 7.913808 4.095973 8.620485 5.544573 8.446065 7.644017 9.795673 9.868228 8.211236 6.214816 11.067474 11.156221 8.569427 5.770901 3.502886 4.207184 4.476108 12.218630 12.258400 2.199323 1.105474 7.237224 9.001288 8.545551 11.242947 11.388777 9.655094 8.451548 6.232448 6.582942 4.497246 13.198137 13.261078 2.526142 2.504542 0.000000 6.348281 2.692672 7.556770 4.213416 7.020636 6.411531 8.428699 8.694331 6.605405 5.076422 9.625646 10.050224 6.901233 4.983783 2.805968 2.952848 3.971947 10.852756 11.041296 2.191092 1.103019 5.614551 7.374048 7.665685 9.701080 10.423906 7.999402 6.710762 4.759626 5.917803 4.404285 11.785311 12.086271 3.103347 2.501698 1.789276 0.000000 7.280755 3.973027 7.446771 4.725396 7.262831 6.487446 8.565729 8.644497 7.084919 5.131894 9.815473 9.917737 7.719606 4.596336 2.829861 3.659301 3.454350 10.940609 10.986409 2.207529 1.105340 6.076778 7.780953 7.433137 10.009171 10.178063 8.801073 7.685123 5.524565 5.297279 3.490884 11.909036 11.981419 2.559620 3.098774 1.791359 1.794789 0.000000 0.990862 4.514443 3.938071 3.141017 2.805588 3.106372 3.568444 4.183052 2.855566 3.550907 4.364300 5.322871 2.028347 4.895247 5.488774 4.279950 5.701330 5.443215 5.847677 6.762671 7.473067 3.379802 3.774954 4.567836 4.475002 6.024100 2.283629 2.866114 2.270905 5.532887 6.757158 6.232561 6.841454 7.540654 6.705565 8.439947 6.974293 7.791547 0.000000 0.6987347 0.1623666 0.1389177 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= 234 234 235 235 235 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 67656 LenC2= 11424 LenP2D= 36526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.21D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 234 234 234 234 235 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -916.967804473344 -917.080678387632 -0.112873914289 -917.128691763290 -0.048013375657 -914.838952953969 2.289738809321 -917.135385977735 -2.296433023766 -917.267207868177 -0.131821890443 -917.364190218455 -0.096982350278 -917.386272054800 -0.022081836345 -917.388561804038 -0.002289749237 -917.388655623859 -0.000093819821 -917.388680219106 -0.000024595247 -917.388684282968 -0.000004063862 -917.388785031641 -0.000100748673 -917.388784827559 0.000000204082 -917.388785343060 -0.000000515501 -917.388785423013 -0.000000079953 -917.388785462679 -0.000000039666 -917.388785463742 -0.000000001063 -917.388785463936 -0.000000000194 -917.388785463954 -0.000000000018 -917.388785464 20 9.136572138227e+02 -5.354288419433e+03 1.914611867371e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.44959587e+00 -1.35956709e+00 -7.80985039e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015468353 -0.008619370 0.018584147 0.041341682 0.057025279 0.036811047 -0.008194225 0.020885486 -0.008487499 0.002151587 -0.014938564 -0.012499617 -0.004109566 -0.004449886 0.000831959 0.002502065 -0.009639262 0.002972245 0.005768357 -0.008433813 0.002574816 0.000418192 -0.005985329 0.001080817 0.005775492 0.010425971 -0.017829864 -0.012857831 0.013958942 0.008691689 0.010840818 0.011578829 -0.002055810 0.021323418 -0.003314236 0.001671341 -0.000641950 0.016550770 -0.004859727 0.009894099 -0.011648911 -0.004591366 0.011980236 0.013758577 0.013284370 -0.043680109 -0.038264991 -0.026708781 -0.014124423 -0.013483453 -0.007851102 -0.015703411 -0.007943291 0.001041198 -0.020056637 0.005452536 -0.002007179 0.007018143 -0.001080276 0.014014264 0.004821285 0.004536993 -0.004578782 -0.003035837 0.000051103 0.003666787 -0.000109615 0.000418040 0.002737111 0.005861710 -0.011791817 0.004052888 -0.002190513 0.005295393 -0.001586813 -0.000512418 -0.007176702 0.001638680 -0.003525596 0.002512715 -0.003207839 -0.005845912 -0.000493715 -0.004138605 0.002614955 -0.003732136 0.000537264 -0.005564384 -0.002216668 -0.002718011 0.003483663 -0.001877439 -0.000710411 -0.004221789 0.002190520 -0.000697466 -0.002740661 -0.002552710 0.000508463 -0.000249601 -0.000613065 -0.002394487 -0.003623997 -0.002024759 -0.004940510 0.006715259 0.000060022 0.000438498 -0.002007125 0.004364991 -0.000475907 -0.001837987 -0.004752926 -0.004872041 -0.003145730 -0.004032847 0.002074232 0.057025279 0.012125348 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -917.402771347158 -917.402871126406 -0.000099779248 -917.402870032276 0.000001094131 -917.402830617219 0.000039415057 -917.402830572884 0.000000044335 -917.402830961695 -0.000000388811 -917.402831068780 -0.000000107085 -917.402831113922 -0.000000045143 -917.402831115797 -0.000000001874 -917.402831115941 -0.000000000145 -917.402831115968 -0.000000000027 -917.402831115995 -0.000000000027 -917.402831116 12 9.128270276218e+02 -5.326687682389e+03 1.901350242862e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.783723 -18.711220 -14.056050 -14.035072 -9.985379 -9.969835 -9.960717 -9.959777 -9.952108 -9.919871 -9.917819 -9.917606 -9.916795 -9.916434 -9.914055 -9.913071 -9.912016 -9.911846 -9.909119 -9.889767 -9.870649 -0.948065 -0.928513 -0.914097 -0.860876 -0.776511 -0.748117 -0.744260 -0.712601 -0.692179 -0.681135 -0.671799 -0.643979 -0.596721 -0.592544 -0.574900 -0.564316 -0.544834 -0.533058 -0.518119 -0.499023 -0.476214 -0.469630 -0.457034 -0.448065 -0.430438 -0.421719 -0.412791 -0.407539 -0.397728 -0.391712 -0.390051 -0.376877 -0.375811 -0.370765 -0.362367 -0.352469 -0.347591 -0.343110 -0.326356 -0.321566 -0.318935 -0.310464 -0.308982 -0.296192 -0.291011 -0.290012 -0.281941 -0.260860 -0.255292 -0.244330 -0.215324 -0.197983 -0.186991 -0.175321 -0.081758 -0.046028 -0.027944 -0.019304 0.017962 0.023271 0.045953 0.076847 0.081538 0.091243 0.096448 0.100513 0.108644 0.111415 0.116106 0.119380 0.124480 0.126789 0.130733 0.139055 0.147000 0.148090 0.153961 0.164583 0.171030 0.175486 0.179087 0.184017 0.184926 0.191464 0.193827 0.206570 0.210160 0.213948 0.219244 0.224018 0.234113 0.239229 0.240252 0.253957 0.257224 0.263342 0.266675 0.270252 0.275840 0.280233 0.290076 0.297038 0.303541 0.304855 0.308388 0.314303 0.319506 0.327420 0.332238 0.343722 0.345113 0.350804 0.359469 0.360085 0.364402 0.370787 0.376078 0.382546 0.389998 0.393831 0.399311 0.404436 0.408742 0.418247 0.419747 0.425421 0.440375 0.443172 0.445906 0.454593 0.462922 0.468721 0.475563 0.500826 0.501910 0.510671 0.525847 0.537385 0.541568 0.550999 0.565555 0.569211 0.581804 0.587961 0.594880 0.610356 0.617804 0.625622 0.648795 0.665140 0.681993 0.696907 0.702279 0.710096 0.735428 0.778000 0.799414 0.815166 0.827683 0.839005 0.848667 0.854189 0.867679 0.888930 0.901811 0.912190 0.915903 0.929988 0.936789 0.938376 0.948888 0.965636 0.987392 0.992405 1.003927 1.006849 1.020900 1.035263 1.054781 1.077459 1.091410 1.100576 1.102377 1.107679 1.115290 1.127625 1.130832 1.142848 1.171909 1.185057 1.192384 1.210767 1.228727 1.233557 1.294448 1.330021 1.355998 1.373102 1.413923 1.454261 1.477012 1.496233 1.696823 1.756351 22.285171 22.418236 22.481518 22.517970 22.545559 22.566180 22.569356 22.593502 22.621497 22.635984 22.650630 22.673385 22.675889 22.688811 22.751816 22.763824 22.802198 31.508470 31.530550 41.475770 41.601770 29.118725 29.117657 22.044749 22.043317 15.956280 15.954750 15.960063 15.954128 15.953675 15.953918 15.955083 15.952447 15.954824 15.956250 15.954994 15.956564 15.954033 15.954804 15.956241 15.957593 15.957717 2.531589 2.317996 1.846505 2.138457 1.555667 1.563723 1.627720 1.695241 1.575287 1.568119 1.621028 1.649914 1.583336 1.468297 1.564706 1.597719 1.563605 1.491477 1.432645 1.452465 1.415249 1.404988 1.398922 1.513562 1.364048 1.333748 1.203527 1.258099 1.238268 1.407494 1.275715 1.306805 1.256619 1.178873 1.367619 1.396250 1.517738 1.474632 1.400401 1.870956 1.344974 1.316649 1.507382 1.323363 1.519042 1.497559 1.227779 1.313095 1.384885 2.076141 1.405094 1.499019 2.356613 1.645099 1.566923 1.589399 1.631744 1.615457 1.715852 1.543780 1.330810 1.343456 1.873511 1.279207 1.458267 1.419761 1.482685 1.185478 1.393799 1.270084 1.137003 1.281892 1.301397 1.527104 1.263051 1.319048 1.418077 1.278566 1.249002 1.304552 1.253251 1.268659 1.379739 1.515650 1.376108 1.668480 1.492469 1.502680 1.671519 1.333214 1.185348 1.283382 1.355038 1.616249 1.237695 1.473390 1.434598 1.323418 1.662374 1.604090 1.265393 1.693768 1.651582 1.631810 1.656164 2.059734 1.969887 1.406312 1.501412 1.739979 1.861805 1.569194 1.663047 1.986951 2.161149 1.737355 1.780290 1.845819 1.898528 1.970380 1.990115 2.003875 1.970334 2.015643 2.139662 2.208794 1.882778 2.376782 1.864493 1.914206 2.179361 2.138710 2.040080 1.939627 1.797709 2.205792 2.177811 1.822631 2.216846 1.996996 2.058875 2.130876 2.572415 2.496896 2.275715 3.105060 2.521427 2.481731 2.549639 2.380489 2.122439 2.490875 2.803623 2.303424 2.318154 2.633002 2.804324 2.651705 2.691599 2.666826 2.692405 2.598585 2.604899 2.777130 2.926012 2.913891 2.870151 2.892049 2.993367 2.772439 2.914022 2.958404 2.895681 2.962831 2.951471 2.868020 2.769170 2.936283 2.708128 2.944104 2.755756 2.788591 2.647113 2.594585 2.658277 2.634899 2.641880 2.684016 2.663394 2.770998 2.699532 2.860350 2.970826 2.853646 2.817910 3.101483 2.791938 2.779430 2.923614 2.903874 3.966128 3.919877 4.845766 5.203203 57.410832 57.411075 57.413572 57.402397 57.409172 57.409003 57.404071 57.402183 57.403976 57.393161 57.395584 57.392118 57.386699 57.396988 57.390133 57.387278 57.387035 80.071921 80.071784 105.849095 105.842405 9.128270276218D+02 PT5726.700S 2018-03-23T18:56:55.000+01:00 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 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.451114 -0.227979 -0.475044 -0.476717 0.180876 0.101152 0.152198 0.193066 -0.579293 0.281314 -0.420494 -0.369046 -0.329730 -0.379437 0.305658 -0.048273 -0.316524 -0.258188 -0.213872 -0.532300 -0.693502 0.246178 0.224991 0.315441 0.240249 0.240490 0.210032 0.236549 0.399211 0.247736 0.244041 0.228022 0.228327 0.204326 0.250720 0.221823 0.236469 0.215329 0.367316 0.00000 -9.96983 -9.96072 -9.95978 -9.95211 -9.91987 -9.91782 -9.91761 -9.91679 -9.91643 -9.91406 -9.91307 -9.91202 -9.91185 -9.90912 -9.88977 -9.87065 -0.94806 -0.92851 -0.91410 -0.86088 -0.77651 -0.74812 -0.74426 -0.71260 -0.69218 -0.68114 -0.67180 -0.64398 -0.59672 -0.59254 -0.57490 -0.56432 -0.54483 -0.53306 -0.51812 -0.49902 -0.47621 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105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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0.90103 0.86577 0.81787 -0.05738 -0.02068 0.13501 1.17436 0.81403 0.74858 0.56103 0.90974 0.92990 0.77684 0.05629 0.19906 0.24726 1.17433 0.81414 0.74530 0.53842 0.90671 0.92546 0.80037 0.03075 0.17581 0.25437 1.17446 0.81421 0.74592 0.61061 0.88376 0.90025 0.78323 0.17052 0.15504 0.08386 1.17427 0.81411 0.74112 0.53476 0.91236 0.89849 0.83836 0.02016 0.17288 0.24293 1.17441 0.81397 0.75635 0.41238 0.91393 0.87699 0.78597 -0.12969 -0.09185 0.16657 1.17450 0.81391 0.78276 0.27030 0.82738 0.88504 0.78654 0.19883 0.13376 0.17643 1.17442 0.81402 0.75311 0.54653 0.91688 0.91230 0.77551 0.06419 0.16227 0.22371 1.17440 0.81415 0.75219 0.52780 0.93135 0.89882 0.77694 0.13158 0.00244 0.24380 1.17442 0.81417 0.75450 0.53338 0.92357 0.90763 0.76891 0.07343 0.02959 0.23734 1.17425 0.81423 0.72217 0.68752 0.85373 0.91367 0.90809 0.11722 0.14865 0.16248 1.17426 0.81438 0.72627 0.68532 0.90845 0.91081 0.87940 0.20944 0.20877 0.17658 0.51123 0.23746 0.51029 0.26463 0.49079 0.19027 0.51618 0.25148 0.51457 0.25045 0.51550 0.27352 0.51599 0.24275 0.46040 0.13787 0.51538 0.24635 0.51543 0.24588 0.51582 0.25978 0.51557 0.25903 0.51491 0.28966 0.50822 0.25983 0.51162 0.27494 0.50829 0.22967 0.51127 0.28062 0.48281 0.15135 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 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.466099 -0.271296 -0.488815 -0.453771 0.191083 0.121331 0.146334 0.213355 -0.575972 0.255267 -0.417099 -0.365663 -0.321866 -0.349444 0.320977 -0.049454 -0.342947 -0.253471 -0.216927 -0.502015 -0.693691 0.251317 0.225074 0.318934 0.232344 0.234980 0.210981 0.241254 0.401733 0.238269 0.238694 0.224404 0.225394 0.195427 0.231952 0.213436 0.262039 0.208108 0.365843 0.00000 -1.78447185e+00 -1.34732025e+00 -4.44761195e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5357 -3.4245 -1.1305 5.7946 -127.1874 -114.3776 -128.5597 -15.7207 -8.0963 -7.1061 -3.8125 8.9973 -5.1848 -15.7207 -8.0963 -7.1061 -95.9435 -68.1307 42.0350 -62.9576 -61.5296 -12.2555 -10.1877 -14.2848 -9.1758 -3.8057 -7845.3348 -1625.4680 -443.2165 -357.6631 -54.4572 -252.0262 -167.3565 -43.7677 -116.5309 -1649.7603 -1557.1664 -399.6811 -95.3776 -64.1245 -106.2758 0 -917.4028311 3.257E-9 7.114E-5 -2.8345053,6.6892871,-3.8547819,-11.6879927,-6.0193866,-5.2832017 C01 [X(C17H18N2O2)] -1.7844719 -1.3473203 -0.4447612 @ -0.000000747 0.000024376 0.000136640 0.000109729 0.000210719 0.000129741 -0.000006914 0.000011996 0.000102628 0.000184999 -0.000005911 0.000015450 -0.000142866 0.000016392 -0.000065114 0.000060624 -0.000009162 0.000042319 0.000027884 0.000060989 -0.000049607 -0.000006678 -0.000089505 -0.000026632 0.000045164 -0.000077397 -0.000060030 -0.000038381 0.000088540 0.000067383 0.000042865 -0.000010684 0.000016099 0.000037898 0.000015264 0.000030650 -0.000066599 0.000099166 -0.000054378 0.000086846 -0.000045885 -0.000021071 0.000070535 0.000180574 0.000082828 -0.000177422 -0.000358474 -0.000283121 -0.000086843 -0.000067529 -0.000042923 -0.000019902 -0.000049625 0.000019788 -0.000018026 0.000055257 -0.000012811 -0.000049492 -0.000079397 0.000011703 -0.000002289 -0.000007474 0.000001302 0.000000937 -0.000003500 -0.000015004 0.000008861 -0.000016402 0.000013343 -0.000007675 0.000001858 -0.000087293 -0.000008725 -0.000006479 0.000003695 -0.000017501 0.000010332 -0.000003319 0.000036117 -0.000013226 0.000020316 0.000001594 0.000003103 0.000015983 -0.000136580 0.000015861 0.000010865 -0.000002735 0.000009224 -0.000002680 0.000007606 -0.000000132 0.000013136 0.000015631 0.000014386 -0.000007332 0.000015984 -0.000015540 0.000003818 0.000001768 0.000023918 -0.000007402 0.000011940 0.000022641 0.000007906 -0.000016192 -0.000007774 0.000002075 -0.000002892 0.000000691 -0.000001325 -0.000009300 0.000011430 0.000001088 0.000050774 -0.000012619 -0.000008714 264.1940999999998 AuxInfo=1/0/N:21,20,18,19,11,12,17,14,9,13,15,7,5,8,10,6,16,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:39OO1NNC3C3C3C3CC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3s7;s5;s4s6;s7;s8;s1s9;s10;;s2s4s15;s14s15;s11;s12s18;s15;s20;s9;s9;s3;s11;s12;s13;s13;s4;s14;s17;s18;s19;s20;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000281324 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1940999999998 0 1 AuxInfo=1/0/N:21,20,18,19,11,12,17,14,9,13,15,7,5,8,10,6,16,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:39OO1NNC3C3C3C3CC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3s7;s5;s4s6;s7;s8;s1s9;s10;;s2s4s15;s14s15;s11;s12s18;s15;s20;s9;s9;s3;s11;s12;s13;s13;s4;s14;s17;s18;s19;s20;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23284.inp" -scrdir="/scratch/" chk=000281324-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 000281324 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000375 0.000093 0.041701 0.013619 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.733281e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1595.1075786609 246 576 246 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:21,20,18,19,11,12,17,14,9,13,15,7,5,8,10,6,16,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:39OO1NNC3C3C3C3CC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3s7;s5;s4s6;s7;s8;s1s9;s10;;s2s4s15;s14s15;s11;s12s18;s15;s20;s9;s9;s3;s11;s12;s13;s13;s4;s14;s17;s18;s19;s20;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.951408 0.000000 4.428645 5.990240 0.000000 2.867912 2.338131 3.674295 0.000000 2.935396 5.324982 2.291280 3.171771 0.000000 3.340813 4.796034 1.411350 2.462538 1.409580 0.000000 3.962126 6.711108 2.281027 4.500195 1.450831 2.296890 0.000000 4.748177 7.035033 1.395879 4.718787 2.334613 2.296697 1.440594 0.000000 2.500615 4.970442 3.758283 3.281302 1.508964 2.611726 2.639600 3.799194 0.000000 3.560434 3.633111 2.490473 1.389571 2.627891 1.470311 3.749780 3.678003 3.296504 0.000000 4.736310 7.886510 3.618170 5.778683 2.637504 3.703193 1.421603 2.465899 3.322605 5.135869 0.000000 5.987134 8.394615 2.550737 6.084464 3.686137 3.682332 2.499812 1.412178 5.087082 5.001003 2.886310 0.000000 1.480042 4.855110 4.612374 3.611683 2.547482 3.508738 3.472879 4.620581 1.552194 4.051648 3.947027 5.831148 0.000000 4.931390 4.153305 3.002632 2.398599 3.797420 2.514315 4.723347 4.335142 4.551020 1.398199 6.125460 5.490425 5.429870 0.000000 5.219928 2.437095 5.198330 2.447592 5.347934 4.327728 6.588177 6.492377 5.526569 2.858259 7.946256 7.748879 5.994759 2.472715 0.000000 3.884765 1.274252 4.931728 1.426341 4.570427 3.813422 5.915651 6.076180 4.507643 2.498189 7.192092 7.418030 4.721960 2.881262 1.472152 0.000000 5.602402 3.664815 4.402700 2.766831 5.018618 3.812755 6.076107 5.750354 5.517498 2.442392 7.472665 6.902585 6.249856 1.432119 1.392520 2.475035 0.000000 5.955217 9.105366 4.173459 6.920218 3.850482 4.663545 2.436301 2.799745 4.710986 6.132766 1.407538 2.472524 5.286078 6.973775 8.988282 8.341168 8.377424 0.000000 6.486543 9.326389 3.762168 7.047777 4.254321 4.654597 2.832035 2.410576 5.433803 6.076792 2.468962 1.409476 6.085898 6.706924 8.902208 8.437703 8.131745 1.427668 0.000000 6.420633 2.906965 6.691145 3.824094 6.823886 5.839365 8.091769 7.999821 6.876289 4.370685 9.438300 9.239923 7.244306 3.880074 1.513112 2.546802 2.558867 10.498204 10.410167 0.000000 6.955118 3.295114 7.570132 4.511012 7.353157 6.565892 8.701220 8.795946 7.140229 5.152133 9.969579 10.096559 7.563549 4.761738 2.550255 3.233637 3.545631 11.121625 11.178070 1.553596 0.000000 2.819440 4.261589 4.104840 2.787228 2.156587 2.785172 3.481115 4.444345 1.105118 2.982031 4.307313 5.800494 2.174311 4.118538 4.787145 3.809776 4.886844 5.670059 6.293755 6.055356 6.170906 0.000000 3.437382 5.943919 4.388770 4.331152 2.157983 3.428128 2.823014 4.149517 1.107545 4.240808 3.073660 5.286910 2.170286 5.391557 6.469043 5.507846 6.396625 4.458162 5.387537 7.795193 7.932470 1.775712 0.000000 5.102229 6.194656 1.018375 3.982515 3.262943 2.151392 3.267425 2.158412 4.685266 2.742702 4.551447 2.925629 5.478007 2.840709 5.096718 5.066635 4.155014 4.939698 4.287224 6.524595 7.544034 4.920455 5.369870 0.000000 4.674967 7.978949 4.475339 6.045941 2.979687 4.270180 2.194451 3.468654 3.139952 5.603514 1.096089 3.982312 3.614240 6.695576 8.300776 7.419659 7.968797 2.177671 3.462119 9.752695 10.151694 4.158948 2.616582 5.457008 0.000000 6.735967 8.836562 2.898577 6.545187 4.527760 4.231699 3.497419 2.195666 5.992729 5.377324 3.981812 1.095523 6.738875 5.636484 7.958012 7.793618 6.998468 3.468175 2.184841 9.404776 10.362796 6.616993 6.273945 2.888766 5.077779 0.000000 2.127759 5.876246 4.883333 4.549526 2.900029 4.025454 3.369851 4.594537 2.205618 4.831067 3.488547 5.622276 1.107628 6.211401 6.978699 5.728402 7.145949 4.731112 5.654994 8.265206 8.647420 3.095190 2.471191 5.786778 3.040681 6.587668 0.000000 2.062676 4.813546 5.606559 4.052322 3.490512 4.403964 4.480467 5.669245 2.198379 4.722301 4.856611 6.893476 1.101755 6.054845 6.266543 4.921182 6.704044 6.217817 7.105095 7.372602 7.497791 2.437953 2.573744 6.455193 4.358126 7.812055 1.799032 0.000000 1.851492 2.522206 3.909015 1.045913 2.927860 2.636147 4.263992 4.719184 2.773742 2.106601 5.408167 6.086989 2.723413 3.342664 3.383569 2.103928 3.809743 6.615571 6.899895 4.642150 5.233506 2.468323 3.863100 4.383459 5.551590 6.667495 3.661483 3.151709 0.000000 5.675693 5.244001 2.767969 3.391420 4.026540 2.747351 4.668610 4.042897 4.996921 2.161229 6.031411 5.021255 6.035568 1.092938 3.455951 3.972347 2.201348 6.709172 6.284344 4.757031 5.605494 4.682600 5.707473 2.436818 6.715548 5.038485 6.710774 6.745571 4.252399 0.000000 6.692134 4.574644 5.078840 3.863886 5.942412 4.693748 6.898772 6.433018 6.513131 3.428105 8.292941 7.472052 7.319440 2.183912 2.150436 3.470080 1.097214 9.109874 8.751583 2.773840 3.725791 5.872363 7.339185 4.678864 8.845345 7.440649 8.201744 7.777675 4.906507 2.520669 0.000000 6.711020 10.027594 5.268000 7.898061 4.784538 5.705744 3.432649 3.894969 5.450756 7.171141 2.171255 3.452511 5.920448 8.041039 10.018173 9.319568 9.438519 1.095498 2.181472 11.523407 12.098441 6.442582 5.040041 6.030630 2.506184 4.357604 5.234121 6.767900 7.527982 7.779645 10.179291 0.000000 7.521396 10.375015 4.694278 8.091407 5.348368 5.691871 3.927361 3.409037 6.520769 7.086096 3.450941 2.169121 7.137004 7.632737 9.881464 9.468749 9.053845 2.183792 1.095552 11.381427 12.187725 7.385147 6.433868 5.082512 4.352840 2.510980 6.645090 8.151880 7.960182 7.131613 9.612884 2.496175 0.000000 7.293434 3.964649 7.005245 4.589418 7.446144 6.335609 8.622466 8.365031 7.661835 4.879537 10.005843 9.518183 8.127662 4.099962 2.154898 3.458314 2.675047 10.977404 10.760505 1.106803 2.191744 6.873282 8.570929 6.692527 10.409711 9.563610 9.118916 8.336714 5.489478 4.797981 2.445523 12.030109 11.681030 0.000000 6.368701 2.685724 7.136199 4.068742 7.210743 6.265756 8.489890 8.427280 7.212468 4.831026 9.820401 9.669482 7.350736 4.543070 2.142692 2.710290 3.333514 10.893942 10.826243 1.106707 2.167968 6.454769 8.190336 6.970396 10.109913 9.842626 8.346145 7.437980 4.725409 5.487481 3.650090 11.909952 11.799850 1.790295 0.000000 7.913808 4.095973 8.620485 5.544573 8.446065 7.644017 9.795673 9.868228 8.211236 6.214816 11.067474 11.156221 8.569427 5.770901 3.502886 4.207183 4.476107 12.218631 12.258400 2.199324 1.105473 7.237224 9.001288 8.545551 11.242947 11.388777 9.655093 8.451548 6.232448 6.582942 4.497246 13.198137 13.261077 2.526141 2.504541 0.000000 6.348280 2.692671 7.556770 4.213416 7.020636 6.411530 8.428698 8.694331 6.605405 5.076421 9.625645 10.050223 6.901232 4.983782 2.805968 2.952848 3.971946 10.852756 11.041296 2.191093 1.103019 5.614550 7.374047 7.665684 9.701079 10.423905 7.999401 6.710762 4.759626 5.917803 4.404285 11.785311 12.086270 3.103347 2.501698 1.789277 0.000000 7.280755 3.973028 7.446771 4.725396 7.262830 6.487445 8.565728 8.644496 7.084918 5.131893 9.815472 9.917737 7.719606 4.596336 2.829861 3.659301 3.454349 10.940608 10.986409 2.207530 1.105340 6.076777 7.780953 7.433136 10.009171 10.178062 8.801072 7.685123 5.524564 5.297278 3.490884 11.909035 11.981418 2.559619 3.098773 1.791359 1.794789 0.000000 0.990863 4.514443 3.938071 3.141017 2.805588 3.106372 3.568443 4.183052 2.855566 3.550906 4.364300 5.322871 2.028347 4.895247 5.488774 4.279950 5.701330 5.443216 5.847677 6.762671 7.473068 3.379803 3.774954 4.567836 4.475002 6.024100 2.283629 2.866115 2.270905 5.532886 6.757158 6.232561 6.841454 7.540654 6.705565 8.439947 6.974292 7.791547 0.000000 C17H18N2O2 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 0 264.1940999999998 AuxInfo=1/0/N:21,20,18,19,11,12,17,14,9,13,15,7,5,8,10,6,16,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:39OO1NNC3C3C3C3CC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3s7;s5;s4s6;s7;s8;s1s9;s10;;s2s4s15;s14s15;s11;s12s18;s15;s20;s9;s9;s3;s11;s12;s13;s13;s4;s14;s17;s18;s19;s20;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6987346 0.1623666 0.1389177 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= 13203 NPrTT= 67656 LenC2= 11424 LenP2D= 36526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.21D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 234 235 235 235 235 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -916.996544469423 -916.999709163366 -0.003164693943 -916.852319030229 0.147390133136 -917.075989154021 -0.223670123791 -917.347789715499 -0.271800561478 -917.392805995752 -0.045016280254 -917.399539400877 -0.006733405125 -917.401782192781 -0.002242791903 -917.402692820534 -0.000910627753 -917.402747241220 -0.000054420686 -917.402760097257 -0.000012856037 -917.402869774425 -0.000109677168 -917.402874171247 -0.000004396822 -917.402872745788 0.000001425460 -917.402874612883 -0.000001867096 -917.402874658755 -0.000000045871 -917.402874661527 -0.000000002773 -917.402874661933 -0.000000000406 -917.402874661949 -0.000000000016 -917.402874661985 -0.000000000035 -917.402874662 20 9.128268048333e+02 -5.326687163776e+03 1.901349905620e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203536 IEndB= 203536 NGot= 402653184 MDV= 402527051 LenX= 402527051 LenY= 402466094 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652544 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= 760000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 1.12D+03 2.58D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.97D+02 2.18D+00. 117 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 7.94D-01 7.63D-02. 117 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 4.25D-04 1.34D-03. 84 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 5.20D-08 1.47D-05. 10 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 4.76D-12 1.93D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 2.15D-15 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 9.20D-15 Solved reduced A of dimension 564 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 379.993 -1.868 202.317 4.148 11.962 115.437 683.542 -4.307 443.875 27.240 27.944 198.499 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4825.400S 2018-03-23T19:17:07.000+01:00 -18.78371 -18.71121 -14.05605 -14.03507 -9.98538 -9.96984 -9.96071 -9.95979 -9.95212 -9.91988 -9.91783 -9.91761 -9.91680 -9.91643 -9.91407 -9.91308 -9.91202 -9.91186 -9.90913 -9.88977 -9.87065 -0.94806 -0.92851 -0.91410 -0.86088 -0.77652 -0.74812 -0.74426 -0.71260 -0.69218 -0.68114 -0.67180 -0.64398 -0.59672 -0.59255 -0.57490 -0.56432 -0.54484 -0.53306 -0.51812 -0.49903 -0.47621 -0.46963 -0.45704 -0.44807 -0.43044 -0.42172 -0.41279 -0.40754 -0.39773 -0.39171 -0.39006 -0.37688 -0.37581 -0.37077 -0.36237 -0.35247 -0.34759 -0.34311 -0.32636 -0.32157 -0.31894 -0.31047 -0.30899 -0.29619 -0.29101 -0.29001 -0.28194 -0.26086 -0.25529 -0.24432 -0.21533 -0.19799 -0.18699 -0.17532 -0.08176 -0.04603 -0.02795 -0.01931 0.01796 0.02327 0.04594 0.07685 0.08153 0.09121 0.09644 0.10052 0.10864 0.11141 0.11610 0.11937 0.12447 0.12678 0.13073 0.13906 0.14700 0.14809 0.15395 0.16456 0.17103 0.17549 0.17908 0.18401 0.18493 0.19146 0.19382 0.20656 0.21016 0.21393 0.21923 0.22402 0.23412 0.23922 0.24026 0.25393 0.25720 0.26331 0.26666 0.27023 0.27581 0.28023 0.29005 0.29703 0.30352 0.30484 0.30835 0.31430 0.31949 0.32738 0.33226 0.34372 0.34511 0.35080 0.35947 0.36010 0.36439 0.37077 0.37608 0.38253 0.39000 0.39381 0.39930 0.40443 0.40874 0.41827 0.41973 0.42542 0.44034 0.44315 0.44590 0.45458 0.46290 0.46870 0.47556 0.50083 0.50191 0.51067 0.52586 0.53739 0.54157 0.55101 0.56549 0.56921 0.58178 0.58797 0.59488 0.61035 0.61778 0.62561 0.64878 0.66516 0.68202 0.69690 0.70227 0.71011 0.73537 0.77802 0.79942 0.81516 0.82769 0.83901 0.84867 0.85418 0.86765 0.88891 0.90181 0.91219 0.91585 0.92999 0.93678 0.93833 0.94885 0.96561 0.98737 0.99239 1.00392 1.00686 1.02088 1.03527 1.05476 1.07744 1.09136 1.10062 1.10238 1.10768 1.11529 1.12761 1.13082 1.14285 1.17188 1.18505 1.19238 1.21075 1.22869 1.23359 1.29443 1.33000 1.35602 1.37307 1.41393 1.45426 1.47704 1.49624 1.69684 1.75635 22.28516 22.41823 22.48151 22.51797 22.54555 22.56617 22.56935 22.59351 22.62149 22.63598 22.65063 22.67338 22.67589 22.68880 22.75181 22.76382 22.80219 31.50847 31.53055 41.47578 41.60178 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 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.466075 -0.271296 -0.488767 -0.453844 0.191058 0.121160 0.146190 0.213357 -0.575783 0.255381 -0.417063 -0.365576 -0.322018 -0.349504 0.320894 -0.049373 -0.342925 -0.253439 -0.216933 -0.502110 -0.693661 0.251296 0.225024 0.318941 0.232351 0.234970 0.211003 0.241287 0.401776 0.238314 0.238697 0.224392 0.225406 0.195452 0.231993 0.213438 0.262045 0.208102 0.365841 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 21 O O N N C C C C C C C C C C C C C C C C C -0.100234 -0.271296 -0.169827 -0.052068 0.191058 0.121160 0.146190 0.213357 -0.099463 0.255381 -0.184713 -0.130606 0.130272 -0.111190 0.320894 -0.049373 -0.104228 -0.029047 0.008473 -0.074664 -0.010077 0.00000 1.87047521e+00 -1.28828974e+00 2.00740094e-01 3.79992535e+02 -1.86849863e+00 2.02317393e+02 4.14817766e+00 1.19615231e+01 1.15436756e+02 -0.0005 -0.0004 0.0006 0.7351 5.7635 11.1959 36.1645 47.9615 65.1131 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.1597 47.9517 65.1114 69.7695 81.3759 109.4158 119.3400 124.7481 174.7244 184.0337 201.8764 210.5476 238.8311 257.1133 264.8672 297.4216 316.7982 342.2603 384.7313 398.0211 439.2882 457.6547 470.9274 489.6334 534.1897 548.7735 550.9777 562.3528 571.8977 602.0735 632.5282 642.4792 696.9912 701.3186 723.4798 751.9497 760.5719 763.5823 782.5532 789.4574 809.8728 839.3963 851.9979 882.3094 919.1907 927.0621 934.1146 935.3080 968.9235 973.7819 983.6739 1007.9384 1021.8906 1044.9519 1047.6155 1066.2394 1075.9428 1114.4083 1122.3613 1152.4058 1158.7797 1170.2954 1186.0713 1209.9662 1236.8551 1247.6959 1249.1485 1252.6108 1306.4457 1316.4413 1324.4307 1330.9459 1342.7785 1358.3097 1366.7724 1380.8446 1389.7016 1414.1007 1433.7244 1452.8741 1459.1806 1463.6340 1469.3231 1471.7064 1473.9711 1484.1406 1491.3424 1539.3474 1567.1172 1584.2680 1614.4102 1629.2801 1633.4481 2982.2586 2987.6200 2989.3954 2995.5481 3044.6866 3054.0275 3076.8778 3094.3349 3098.6776 3120.2187 3124.7136 3132.3498 3146.2871 3152.6199 3164.6128 3168.1763 3566.3454 3598.8457 4.5050 3.9059 5.2583 3.4297 4.2700 3.2926 2.9580 4.7129 4.4425 3.3361 4.0376 1.5201 3.6026 5.0904 3.8626 2.3736 4.1342 1.8661 1.8345 3.6649 3.3321 4.1584 3.4972 4.4277 4.5161 1.5566 3.2876 5.0058 2.7792 4.0930 5.8434 5.0200 4.4826 3.8141 4.0111 1.4539 3.3675 3.8198 2.3628 1.9382 1.3989 2.7816 1.5186 5.0642 1.8891 2.9808 1.3952 1.3795 2.6813 1.3056 2.1904 2.1339 2.0976 2.1265 1.6214 1.7727 2.2737 1.8038 1.6608 1.5642 1.4472 1.1209 2.1607 1.5714 2.4937 1.5634 1.4329 1.6093 2.9164 1.5311 1.4044 1.2198 1.6469 1.5718 1.6139 1.2248 2.5282 3.3471 2.5138 1.6453 2.0775 1.0994 1.1202 1.0568 3.3037 3.1269 1.0723 5.6592 7.2135 6.1664 3.9868 5.3221 5.3085 1.0355 1.0586 1.0620 1.0654 1.1017 1.0986 1.1003 1.1026 1.1009 1.0903 1.0856 1.0888 1.0950 1.0856 1.1000 1.0941 1.0659 1.0804 0.0035 0.0053 0.0131 0.0098 0.0167 0.0232 0.0248 0.0432 0.0799 0.0666 0.0969 0.0397 0.1211 0.1983 0.1597 0.1237 0.2445 0.1288 0.1600 0.3421 0.3788 0.5132 0.4570 0.6254 0.7593 0.2762 0.5880 0.9327 0.5356 0.8742 1.3775 1.2209 1.2830 1.1053 1.2370 0.4843 1.1477 1.3122 0.8525 0.7117 0.5406 1.1547 0.6495 2.3228 0.9404 1.5094 0.7173 0.7110 1.4831 0.7294 1.2488 1.2773 1.2906 1.3681 1.0484 1.1874 1.5508 1.3199 1.2326 1.2239 1.1449 0.9045 1.7908 1.3554 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