Gaussian 09 GINC-KIMIK2027 CBGUSER 000216183 EM64L-G09RevD.01 22-Nov-2017 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 254.17609999999985 0 1 AuxInfo=1/0/N:20,10,18,19,8,9,16,17,6,7,11,14,5,12,13,15,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,12.3,15.3,16.3,18.1,19.1/rA:39OO1O1NCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s4;s1s11;s2s4;s12;s1s3s13;s14;s14;s16;s17;s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7815.inp" -scrdir="/scratch/" chk=000216183.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 000216183 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 16 14 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 1 15.9949146 15.9949146 15.9949146 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 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 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 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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 16 16 17 17 18 18 19 19 20 12 15 13 15 5 11 13 6 7 21 8 22 23 9 24 25 10 26 27 10 28 29 30 31 12 32 33 14 34 15 16 17 18 35 19 36 20 37 20 38 39 1.4615 1.3838 1.2129 1.197 1.4976 1.4808 1.3892 1.5414 1.5419 1.1288 1.5346 1.1053 1.1069 1.5346 1.1067 1.1058 1.5349 1.1065 1.108 1.5348 1.1081 1.1064 1.1065 1.1068 1.5406 1.1159 1.1135 1.5081 1.115 1.549 1.4035 1.4003 1.3966 1.0881 1.3983 1.0935 1.3998 1.0891 1.3977 1.0896 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 A75 A76 12 5 5 11 4 4 4 6 6 7 5 5 5 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 10 10 28 8 8 8 9 9 30 4 4 4 12 12 32 1 1 1 11 11 14 2 2 4 12 12 16 1 1 3 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 11 13 13 6 7 21 7 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 10 28 29 28 29 29 9 30 31 30 31 31 12 32 33 32 33 33 11 14 34 14 34 34 4 15 15 16 17 17 3 13 13 18 35 35 19 36 36 20 37 37 20 38 38 19 39 39 119.2169 120.0451 120.5958 119.3572 110.3038 110.4232 106.6205 111.5123 108.9679 108.8686 109.8125 111.0085 110.0058 109.7557 110.1127 106.0865 109.8585 109.9734 110.8217 110.0744 109.8188 106.2365 111.4096 109.6903 109.8778 109.9998 109.8625 105.8504 111.466 109.8291 109.7104 109.8314 110.0 105.8499 111.3396 109.8471 109.8345 109.8438 109.8556 105.9796 108.8928 110.1677 110.4446 110.2737 110.4902 106.5602 108.8562 105.9757 105.6162 111.6069 112.3741 111.9775 123.1045 121.4548 115.4398 118.9169 120.9192 120.1638 116.2688 117.7207 126.0098 119.7157 120.5047 119.7787 119.811 119.6471 120.5334 120.1862 119.8855 119.9277 120.1357 119.7553 120.1088 119.9855 119.9598 120.0542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 15 15 15 12 12 11 11 11 13 13 13 5 5 5 13 13 13 5 5 11 11 4 4 4 7 7 7 21 21 21 4 4 4 6 6 6 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 4 4 4 32 32 32 33 33 33 1 1 11 11 34 34 2 2 4 4 12 12 17 17 12 12 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 38 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 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 12 12 12 15 15 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 11 14 34 3 13 6 7 21 6 7 21 12 32 33 12 32 33 2 15 2 15 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 10 28 29 10 28 29 10 28 29 9 30 31 9 30 31 9 30 31 8 30 31 8 30 31 8 30 31 1 14 34 1 14 34 1 14 34 16 17 16 17 16 17 1 3 1 3 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 19 39 19 39 18 39 18 39 37.9451 158.1123 -82.9266 -174.2348 6.0368 -60.4189 63.291 -178.5912 120.0789 -116.2112 1.9066 -139.4514 99.4939 -17.9559 40.057 -80.9978 161.5525 3.2924 -177.0593 -176.2131 3.4351 -179.4447 59.0072 -58.1028 57.4786 -64.0695 178.8204 -62.7231 175.7288 58.6188 179.6226 58.3196 -58.842 -57.3688 -178.6718 64.1666 62.8913 -58.4117 -175.5733 -56.114 -178.1529 65.88 66.1813 -55.8576 -171.8247 -177.3917 60.5693 -55.3977 55.8924 -66.0667 177.9832 177.1349 55.1758 -60.7743 -66.2412 171.7998 55.8496 55.5543 177.4567 -66.3543 177.4141 -60.6835 55.5055 -66.4485 55.4539 171.6429 -55.4485 -177.3529 66.4479 66.5092 -55.3951 -171.5944 -177.372 60.7237 -55.4756 -60.3335 -176.9545 56.2948 60.6563 -55.9646 177.2846 178.1988 61.5778 -65.1729 158.9418 -21.1863 -82.7005 97.1714 44.2659 -135.8622 150.5583 -29.1406 -29.0963 151.2048 179.3592 -0.9791 -0.5137 179.1481 -179.5899 1.4635 0.2804 -178.6662 0.3293 -179.9441 -179.3349 0.3917 0.1383 -179.6844 179.0755 -0.7472 0.0873 179.8249 -179.6391 0.0984 -0.3225 179.9402 179.4996 -0.2377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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= 12561 NPrTT= 64023 LenC2= 11076 LenP2D= 35614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 9.76D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00359 0.00458 0.00483 0.00559 0.00586 0.00783 0.01008 0.01077 0.01521 0.01848 0.01902 0.02065 0.02090 0.02098 0.02105 0.02108 0.02114 0.02116 0.02122 0.03507 0.03701 0.03781 0.03930 0.04057 0.04191 0.04693 0.04766 0.04794 0.04832 0.05198 0.05409 0.05498 0.05556 0.05801 0.05937 0.06063 0.06563 0.07939 0.08040 0.08085 0.08095 0.08103 0.08247 0.08408 0.08668 0.09128 0.10448 0.12006 0.12032 0.14700 0.15932 0.15990 0.15999 0.15999 0.16004 0.16054 0.16689 0.18500 0.19515 0.21167 0.21513 0.21995 0.22054 0.23678 0.24759 0.25025 0.25246 0.25640 0.25999 0.27227 0.27276 0.27499 0.27780 0.28496 0.28828 0.28842 0.29177 0.30987 0.31977 0.32106 0.32313 0.32553 0.32645 0.32809 0.32827 0.32942 0.32953 0.32962 0.32974 0.32979 0.33079 0.33152 0.33258 0.33741 0.34421 0.34866 0.34918 0.34966 0.35078 0.37413 0.41712 0.42333 0.44657 0.45376 0.45789 0.46076 0.46763 0.49037 0.82077 1.04605 RFO step: Lambda=-3.37837299D-07. 1 2 3 0.00156351 0.00000195 0.00000000 0.00000121 0.00000059 0.00000059 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 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.83105 2.66826 2.38700 2.33959 2.82101 2.79193 2.62434 2.92755 2.92894 2.09111 2.92600 2.09747 2.09101 2.92703 2.09037 2.09842 2.92378 2.09123 2.09574 2.92352 2.09569 2.09127 2.09115 2.09747 2.90407 2.09547 2.08391 2.86363 2.09352 2.93945 2.67677 2.67678 2.66954 2.07428 2.66877 2.06881 2.67212 2.07025 2.67310 2.07026 2.07041 2.05843 2.09495 2.08428 2.10254 1.94501 1.95097 1.82921 1.94809 1.89683 1.88827 1.93005 1.92007 1.91126 1.90042 1.92784 1.87336 1.93088 1.90879 1.92097 1.92839 1.89890 1.87511 1.94456 1.91368 1.90647 1.92675 1.90713 1.86336 1.94449 1.90537 1.91398 1.90727 1.92755 1.86326 1.93888 1.92169 1.90754 1.92178 1.90765 1.86471 1.91471 1.95159 1.90543 1.90770 1.90459 1.87903 1.88386 1.88585 1.88166 1.96847 1.90891 1.93236 2.16852 2.08943 2.02476 2.08430 2.11199 2.08586 2.08128 2.06233 2.13957 2.10090 2.09299 2.08925 2.09570 2.08425 2.10260 2.09431 2.09268 2.09614 2.09964 2.09004 2.09349 2.08988 2.09607 2.09717 0.75614 2.88983 -1.30417 3.10142 -0.04050 -0.98388 1.20953 -3.03235 2.10069 -1.98908 0.05222 -2.52134 1.64233 -0.43503 0.67788 -1.44164 2.76419 0.07595 -3.03226 -3.12292 0.05205 -3.11223 1.07106 -0.98387 0.97595 -1.12394 3.10431 -1.10514 3.07816 1.02322 3.11671 0.98877 -1.06735 -0.97476 -3.10270 1.12436 1.11139 -1.01655 -3.07267 -0.97142 -3.10965 1.13723 1.14019 -0.99805 -3.03435 -3.09000 1.05495 -0.98135 0.96850 -1.13955 3.10791 3.08489 0.97684 -1.05888 -1.14377 3.03137 0.99565 0.97222 3.10585 -1.13416 3.10292 -1.04663 0.99654 -1.13604 0.99759 3.04077 -0.97051 -3.10408 1.13581 1.13643 -0.99715 -3.04044 -3.10210 1.04751 -0.99579 -1.06114 3.14003 0.98160 1.08453 -0.99748 3.12727 3.13522 1.05321 -1.10523 2.54875 -0.64204 -1.65358 1.43882 0.49183 -2.69896 2.77019 -0.37173 -0.40317 2.73809 3.08099 -0.07035 -0.01215 3.11969 -3.08638 0.09336 0.00598 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0.00012 0.00027 -0.00008 0.00007 -0.00002 -0.00011 -0.00001 -0.00010 0.00011 0.00009 -0.00004 -0.00006 -0.00016 -0.00014 -0.00007 -0.00004 0.00044 -0.00009 0.00021 0.00009 -0.00004 0.00026 -0.00038 0.00005 0.00008 0.00015 0.00001 -0.00009 -0.00001 0.00002 -0.00004 -0.00007 0.00000 -0.00003 -0.00004 -0.00002 -0.00004 -0.00003 -0.00004 -0.00004 0.00005 0.00003 0.00003 -0.00010 0.00006 -0.00095 -0.00007 0.00001 -0.00008 -0.00010 -0.00013 -0.00002 -0.00014 -0.00005 -0.00011 -0.00005 -0.00005 0.00026 0.00034 0.00030 -0.00068 0.00038 -0.00008 -0.00005 -0.00001 -0.00031 0.00004 -0.00012 0.00022 0.00006 -0.00005 -0.00007 -0.00003 0.00004 0.00003 -0.00007 -0.00004 0.00004 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00003 0.00001 -0.00005 0.00000 0.00002 -0.00003 0.00005 0.00002 -0.00009 0.00000 0.00001 0.00005 -0.00001 0.00004 0.00000 -0.00005 0.00050 0.00008 -0.00049 -0.00007 0.00012 0.00013 -0.00041 0.00001 -0.00015 0.00029 -0.00007 -0.00025 0.00033 0.00004 0.00009 -0.00011 -0.00036 0.00019 0.00018 0.00006 -0.00008 0.00002 0.00004 0.00001 -0.00006 -0.00001 0.00003 -0.00002 0.00001 0.00005 -0.00005 0.00001 0.00002 -0.00003 -0.00340 -0.00325 -0.00306 0.00312 0.00377 -0.00079 -0.00057 -0.00059 -0.00164 -0.00142 -0.00144 0.00183 0.00175 0.00154 0.00266 0.00258 0.00237 -0.00068 -0.00132 -0.00150 -0.00215 0.00021 0.00021 0.00009 0.00003 0.00003 -0.00010 0.00018 0.00018 0.00005 -0.00040 -0.00039 -0.00036 0.00005 0.00006 0.00008 -0.00031 -0.00030 -0.00028 -0.00024 -0.00023 -0.00027 -0.00008 -0.00008 -0.00011 -0.00019 -0.00018 -0.00022 -0.00001 0.00006 0.00003 0.00002 0.00009 0.00006 0.00002 0.00009 0.00006 0.00032 0.00033 0.00038 0.00032 0.00034 0.00039 0.00032 0.00033 0.00038 -0.00014 -0.00012 -0.00019 -0.00020 -0.00017 -0.00025 -0.00017 -0.00014 -0.00022 0.00016 -0.00009 -0.00035 0.00016 -0.00009 -0.00035 -0.00015 -0.00040 -0.00066 -0.00346 -0.00304 -0.00322 -0.00280 -0.00320 -0.00278 -0.00174 -0.00107 -0.00111 -0.00044 0.00024 0.00025 -0.00019 -0.00017 -0.00023 -0.00004 0.00020 0.00039 -0.00001 0.00010 -0.00002 0.00008 -0.00002 -0.00010 -0.00021 -0.00028 0.00019 0.00021 0.00008 0.00010 -0.00017 -0.00019 -0.00010 -0.00012 2.83149 2.66817 2.38721 2.33968 2.82096 2.79219 2.62396 2.92760 2.92901 2.09126 2.92601 2.09738 2.09100 2.92705 2.09033 2.09836 2.92379 2.09121 2.09570 2.92350 2.09565 2.09124 2.09110 2.09743 2.90412 2.09550 2.08394 2.86353 2.09358 2.93850 2.67670 2.67678 2.66946 2.07418 2.66863 2.06879 2.67198 2.07019 2.67298 2.07022 2.07035 2.05868 2.09529 2.08457 2.10186 1.94539 1.95089 1.82915 1.94808 1.89652 1.88831 1.92993 1.92029 1.91132 1.90036 1.92777 1.87333 1.93091 1.90882 1.92091 1.92834 1.89894 1.87510 1.94455 1.91369 1.90650 1.92675 1.90710 1.86337 1.94444 1.90537 1.91401 1.90724 1.92760 1.86327 1.93880 1.92169 1.90755 1.92184 1.90764 1.86476 1.91472 1.95154 1.90593 1.90778 1.90410 1.87896 1.88397 1.88598 1.88124 1.96848 1.90875 1.93265 2.16845 2.08918 2.02510 2.08434 2.11208 2.08575 2.08092 2.06251 2.13975 2.10096 2.09292 2.08927 2.09575 2.08427 2.10253 2.09430 2.09271 2.09612 2.09964 2.09009 2.09344 2.08989 2.09610 2.09714 0.75274 2.88658 -1.30723 3.10454 -0.03673 -0.98467 1.20897 -3.03294 2.09905 -1.99050 0.05078 -2.51951 1.64408 -0.43349 0.68054 -1.43906 2.76656 0.07528 -3.03359 -3.12442 0.04991 -3.11202 1.07128 -0.98379 0.97598 -1.12391 3.10421 -1.10496 3.07834 1.02327 3.11631 0.98838 -1.06772 -0.97471 -3.10265 1.12444 1.11108 -1.01685 -3.07295 -0.97165 -3.10989 1.13696 1.14011 -0.99812 -3.03446 -3.09019 1.05477 -0.98157 0.96849 -1.13949 3.10794 3.08491 0.97694 -1.05882 -1.14375 3.03146 0.99571 0.97254 3.10619 -1.13377 3.10325 -1.04630 0.99693 -1.13572 0.99792 3.04115 -0.97064 -3.10420 1.13562 1.13623 -0.99732 -3.04069 -3.10227 1.04736 -0.99601 -1.06098 3.13994 0.98124 1.08469 -0.99757 3.12692 3.13507 1.05281 -1.10589 2.54529 -0.64508 -1.65680 1.43602 0.48863 -2.70174 2.76846 -0.37280 -0.40428 2.73765 3.08122 -0.07010 -0.01234 3.11952 -3.08660 0.09332 0.00618 -3.09709 0.00716 3.13730 -3.12472 0.00542 0.00515 -3.12983 3.10802 -0.02696 0.00422 3.13370 -3.12590 0.00357 -0.01037 -3.13984 3.12459 -0.00488 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000211 0.000027 0.006692 0.001564 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.271859e-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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 16 16 17 17 18 18 19 19 20 12 15 13 15 5 11 13 6 7 21 8 22 23 9 24 25 10 26 27 10 28 29 30 31 12 32 33 14 34 15 16 17 18 35 19 36 20 37 20 38 39 1.4981 1.412 1.2631 1.2381 1.4928 1.4774 1.3887 1.5492 1.5499 1.1066 1.5484 1.1099 1.1065 1.5489 1.1062 1.1104 1.5472 1.1066 1.109 1.5471 1.109 1.1067 1.1066 1.1099 1.5368 1.1089 1.1028 1.5154 1.1078 1.5555 1.4165 1.4165 1.4127 1.0977 1.4123 1.0948 1.414 1.0955 1.4145 1.0955 1.0956 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A74 A75 A76 12 5 5 11 4 4 4 6 6 7 5 5 5 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 10 10 28 8 8 8 9 9 30 4 4 4 12 12 32 1 1 1 11 11 14 2 2 4 12 12 16 1 1 3 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 11 13 13 6 7 21 7 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 10 28 29 28 29 29 9 30 31 30 31 31 12 32 33 32 33 33 11 14 34 14 34 34 4 15 15 16 17 17 3 13 13 18 35 35 19 36 36 20 37 37 20 38 38 19 39 39 117.9391 120.0317 119.4202 120.4666 111.4407 111.7823 104.8059 111.6171 108.6801 108.1897 110.5836 110.012 109.5072 108.8859 110.4571 107.3354 110.6311 109.3658 110.0637 110.4884 108.799 107.4357 111.4152 109.6456 109.2327 110.3947 109.2707 106.7625 111.4112 109.1697 109.6631 109.2787 110.4405 106.7567 111.0898 110.1046 109.2942 110.1099 109.3004 106.8403 109.7051 111.8178 109.1732 109.3032 109.1249 107.6604 107.937 108.0513 107.8109 112.7851 109.3722 110.7159 124.2469 119.7154 116.0104 119.4213 121.0082 119.511 119.2486 118.1628 122.5886 120.3727 119.9197 119.7053 120.0749 119.4188 120.4699 119.995 119.9017 120.0999 120.3003 119.7505 119.9482 119.7413 120.0961 120.1589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 15 15 15 12 12 11 11 11 13 13 13 5 5 5 13 13 13 5 5 11 11 4 4 4 7 7 7 21 21 21 4 4 4 6 6 6 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 4 4 4 32 32 32 33 33 33 1 1 11 11 34 34 2 2 4 4 12 12 17 17 12 12 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 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 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 12 12 12 15 15 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 11 14 34 3 13 6 7 21 6 7 21 12 32 33 12 32 33 2 15 2 15 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 10 28 29 10 28 29 10 28 29 9 30 31 9 30 31 9 30 31 8 30 31 8 30 31 8 30 31 1 14 34 1 14 34 1 14 34 16 17 16 17 16 17 1 3 1 3 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 19 39 19 39 18 39 18 43.3236 165.5748 -74.7236 177.6984 -2.3202 -56.3719 69.3012 -173.7408 120.3608 -113.9661 2.992 -144.462 94.0984 -24.9255 38.8399 -82.5998 158.3764 4.3517 -173.7358 -178.9301 2.9824 -178.3176 61.3674 -56.3717 55.9179 -64.3971 177.8638 -63.3196 176.3654 58.6262 178.5744 56.6523 -61.1549 -55.8496 -177.7717 64.4211 63.6782 -58.2439 -176.0511 -55.658 -178.1699 65.1586 65.328 -57.1838 -173.8554 -177.0438 60.4443 -56.2272 55.4908 -65.2914 178.0703 176.7511 55.9689 -60.6694 -65.5329 173.6848 57.0465 55.7043 177.9524 -64.9824 177.7843 -59.9676 57.0976 -65.0901 57.158 174.2232 -55.6059 -177.8508 65.0772 65.1125 -57.1325 -174.2045 -177.7374 60.0176 -57.0543 -60.7989 179.9104 56.2413 62.1393 -57.1513 179.1795 179.6349 60.3443 -63.3249 146.0328 -36.786 -94.7429 82.4383 28.1799 -154.6389 158.7205 -21.2988 -23.0997 156.881 176.5277 -4.0308 -0.6962 178.7453 -176.8363 5.3489 0.3424 -177.4723 0.4104 179.7486 -179.0324 0.3058 0.2967 -179.3202 178.0882 -1.5287 0.2311 179.5359 -179.1057 0.1991 -0.5846 -179.8889 179.0316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.17609999999985 AuxInfo=1/0/N:20,10,18,19,8,9,16,17,6,7,11,14,5,12,13,15,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,12.3,15.3,16.3,18.1,19.1/rA:39OO1O1NCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s4;s1s11;s2s4;s12;s1s3s13;s14;s14;s16;s17;s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.572490 0.000000 2.194059 2.930026 0.000000 2.858254 2.289462 3.572097 0.000000 4.342084 2.827902 4.899161 1.497616 0.000000 5.186896 3.951112 5.700645 2.494157 1.541404 0.000000 4.955172 3.864196 5.917530 2.496357 1.541878 2.548796 0.000000 6.641291 4.960382 7.085788 3.843903 2.516845 1.534622 2.969220 0.000000 6.463151 4.893598 7.261501 3.845809 2.517894 2.969163 1.534560 2.534975 0.000000 7.072266 5.612519 7.832001 4.337695 2.946979 2.535845 2.536629 1.534869 1.534848 0.000000 2.442291 3.609709 3.906002 1.480769 2.579957 3.098021 3.126978 4.525004 4.544326 4.872804 0.000000 1.461524 3.969747 3.522037 2.458320 3.758525 4.573675 4.032613 5.957527 5.554937 6.152093 1.540565 0.000000 2.511646 1.212916 2.452008 1.389206 2.508108 3.571800 3.544964 4.841264 4.822739 5.454273 2.477815 2.822778 0.000000 2.371424 5.442484 4.518414 3.805839 5.009128 5.565523 5.151135 6.941279 6.614640 7.067126 2.521650 1.508087 4.267184 0.000000 1.383795 2.414810 1.197002 2.485549 3.892905 4.784406 4.806123 6.189197 6.206716 6.809609 2.783812 2.454653 1.548983 3.650107 0.000000 3.661667 6.412772 5.845378 4.586051 5.521150 6.035310 5.294270 7.244328 6.641716 7.098474 3.270793 2.508160 5.280045 1.403455 4.899105 0.000000 2.680619 6.087339 4.504569 4.667830 5.986308 6.389178 6.360518 7.846234 7.822300 8.158067 3.425702 2.530836 4.910670 1.400251 3.943169 2.430083 0.000000 4.764629 7.744959 6.907597 5.899726 6.821748 7.183578 6.587578 8.368825 7.864430 8.206746 4.510253 3.794267 6.586307 2.421455 6.069099 1.396618 2.799365 0.000000 4.063118 7.480630 5.821976 5.966184 7.205387 7.486367 7.471581 8.897320 8.883896 9.139556 4.626673 3.811032 6.297221 2.421326 5.331503 2.800620 1.398324 2.422571 0.000000 4.926435 8.211311 6.899544 6.488671 7.567426 7.837317 7.569858 9.131579 8.902916 9.161130 5.070194 4.304095 7.020489 2.796178 6.250364 2.424063 2.423098 1.399829 1.397719 0.000000 4.808752 2.327763 4.913225 2.117554 1.128773 2.186577 2.185686 2.776460 2.777632 3.334556 3.485410 4.492635 2.530417 5.864889 4.068911 6.475146 6.784548 7.810538 8.071019 8.522178 0.000000 5.108692 4.649808 5.959612 2.753806 2.195284 1.105323 2.844877 2.173362 3.398712 2.831427 2.783823 4.306204 4.013375 5.037877 4.983341 5.377735 5.842989 6.411266 6.809255 7.059266 3.116421 0.000000 5.188538 3.819664 5.348469 2.731903 2.183742 1.106947 3.507265 2.179148 3.970776 3.495457 3.398338 4.852289 3.504835 5.846642 4.608389 6.517143 6.464117 7.630451 7.589472 8.111674 2.509071 1.767802 0.000000 4.788271 3.664050 5.736429 2.735732 2.183591 3.506691 1.106743 3.969222 2.178450 3.495412 3.444732 3.952373 3.458046 5.160974 4.647381 5.309177 6.417843 6.653283 7.566866 7.668930 2.505988 3.852523 4.344715 0.000000 4.855642 4.569535 6.175722 2.752538 2.193699 2.843219 1.105802 3.399825 2.174475 2.834038 2.813884 3.686619 3.985063 4.544400 5.001901 4.473822 5.806186 5.691595 6.788651 6.740555 3.114564 2.693958 3.850217 1.769761 0.000000 7.343124 5.853961 7.777464 4.658134 3.480346 2.173419 3.970817 1.106521 3.493559 2.177602 5.155224 6.657950 5.675772 7.502618 6.926896 7.780843 8.309233 8.797697 9.271183 9.492699 3.790047 2.480773 2.517335 5.015485 4.223278 0.000000 7.004817 4.756851 7.145392 4.172475 2.806605 2.176898 3.403147 1.107958 2.835357 2.176919 5.130267 6.492581 4.909046 7.619701 6.353114 8.031150 8.502919 9.222196 9.638351 9.962886 2.599709 3.087813 2.487816 4.223697 4.095645 1.766821 0.000000 6.827104 4.684164 7.331236 4.175485 2.808656 3.404669 2.176317 2.835463 1.108087 2.176599 5.149372 6.103627 4.890908 7.306241 6.372439 7.459394 8.480558 8.739793 9.626200 9.741923 2.602143 4.095930 4.227818 2.484983 3.088414 3.841946 2.687142 0.000000 7.065738 5.756893 8.049232 4.660361 3.481297 3.970041 2.173566 3.493482 1.106445 2.177529 5.183572 6.033320 5.648390 6.979495 6.953181 6.799467 8.269892 7.962171 9.248436 9.113232 3.791373 4.221048 5.016165 2.518204 2.482151 4.331554 3.842120 1.766858 0.000000 8.150159 6.460440 8.825507 5.383732 3.942812 3.492832 3.493304 2.175618 2.175557 1.106482 5.977054 7.244816 6.427844 8.161778 7.833336 8.146088 9.261133 9.228244 10.226604 10.211549 4.137623 3.837323 4.331587 4.330927 3.840115 2.518739 2.483809 2.482948 2.518897 0.000000 7.111619 6.201375 8.127586 4.574663 3.392846 2.834748 2.836814 2.175673 2.175925 1.106773 4.767865 6.039512 5.840110 6.742958 7.049780 6.611393 7.834624 7.601260 8.686724 8.582178 4.054376 2.682753 3.842492 3.844866 2.686943 2.485513 3.089690 3.089655 2.485601 1.767347 0.000000 2.710672 4.072359 3.923585 2.139469 3.172658 3.228583 3.987819 4.729734 5.273919 5.325900 1.115911 2.193166 2.941319 2.753516 2.998011 3.648233 3.237957 4.673597 4.365883 4.972769 4.031974 2.777994 3.236658 4.452843 3.672047 5.160874 5.363528 5.877874 5.994134 6.413222 5.168289 0.000000 3.414368 4.404923 5.008109 2.141159 2.656662 2.984551 2.747984 4.215974 4.051738 4.292150 1.113536 2.194151 3.384984 2.800067 3.864407 3.056508 3.887118 4.248360 4.881678 5.029833 3.733719 2.414314 3.575739 3.238145 2.092523 4.799417 4.993576 4.848190 4.550603 5.389918 3.988715 1.787054 0.000000 2.063178 3.964109 3.946091 2.719957 3.819158 4.906675 3.756831 6.140958 5.272743 6.119548 2.219093 1.115025 3.003627 2.185457 2.869153 2.745883 3.360110 4.098973 4.533027 4.828922 4.457577 4.756685 5.340450 3.398755 3.473941 6.961921 6.614609 5.767302 5.615031 7.168950 6.066293 3.137746 2.606346 0.000000 4.058090 6.299312 6.210130 4.437510 5.147390 5.759766 4.642009 6.819804 5.910052 6.471926 3.292400 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2.464863 3.785365 4.572340 4.164975 5.997855 5.695407 6.250844 1.536769 0.000000 2.546858 1.263148 2.454957 1.388739 2.488729 3.580558 3.537271 4.849708 4.819503 5.466073 2.488376 2.848987 0.000000 2.438783 5.554142 4.716595 3.827122 5.032825 5.559284 5.277425 6.972463 6.751055 7.157895 2.541998 1.515368 4.320934 0.000000 1.411984 2.441921 1.238060 2.498552 3.888717 4.794857 4.849352 6.203347 6.246660 6.851526 2.823583 2.494052 1.555490 3.745135 0.000000 3.691072 6.516903 5.972835 4.680916 5.662711 6.213778 5.527934 7.474631 6.917519 7.380587 3.419699 2.532116 5.337545 1.416485 4.953353 0.000000 2.841351 6.238536 4.878548 4.632975 5.899424 6.190877 6.389612 7.669005 7.829674 8.058438 3.331014 2.552326 4.994914 1.416490 4.144892 2.447362 0.000000 4.837679 7.874293 7.113785 5.987848 6.933980 7.315395 6.785227 8.546299 8.098853 8.433539 4.632992 3.834794 6.668020 2.454701 6.175378 1.412661 2.828583 0.000000 4.221651 7.644419 6.220508 5.950461 7.129668 7.298503 7.504711 8.719818 8.892180 9.035467 4.568093 3.845587 6.395930 2.450686 5.545435 2.821991 1.412250 2.446412 0.000000 5.053076 8.368960 7.222116 6.529669 7.582764 7.801763 7.678479 9.118536 9.013385 9.205264 5.106299 4.349829 7.121362 2.835790 6.425135 2.447922 2.451769 1.414026 1.414541 0.000000 4.789601 2.290448 4.818695 2.072980 1.106567 2.173157 2.167383 2.797862 2.795368 3.360427 3.438942 4.489612 2.462445 5.860517 4.004737 6.568216 6.693259 7.884868 7.990067 8.518465 0.000000 5.116162 4.717792 6.069242 2.784559 2.192905 1.109931 2.848732 2.177604 3.404733 2.833422 2.783290 4.302384 4.046764 5.026607 5.034908 5.572980 5.613866 6.549780 6.587689 7.006077 3.095611 0.000000 5.110724 3.867443 5.362264 2.736145 2.183854 1.106516 3.516573 2.195324 3.989363 3.518840 3.337608 4.793907 3.507741 5.786244 4.586180 6.641944 6.204000 7.716150 7.345200 8.029909 2.493050 1.785559 0.000000 4.943514 3.626920 5.734343 2.743081 2.182418 3.514907 1.106178 3.986825 2.195950 3.518887 3.530335 4.116457 3.429934 5.320405 4.680376 5.520539 6.536803 6.847246 7.689917 7.826927 2.481295 3.853928 4.344256 0.000000 5.014696 4.600504 6.277751 2.790850 2.194594 2.850099 1.110438 3.405741 2.177323 2.834386 2.927695 3.845036 4.007425 4.697710 5.089891 4.756109 5.842772 5.921648 6.826265 6.861885 3.092337 2.686447 3.856098 1.786844 0.000000 7.337735 5.881207 7.805559 4.689075 3.505377 2.185001 3.994051 1.106633 3.514166 2.193583 5.159419 6.674924 5.687722 7.508215 6.938859 8.014933 8.067547 8.973050 9.023852 9.440795 3.807201 2.489928 2.533385 5.035715 4.232997 0.000000 6.998525 4.738714 7.098038 4.183289 2.822638 2.181436 3.400280 1.109018 2.829646 2.180902 5.124359 6.516007 4.889186 7.637051 6.328164 8.228321 8.334425 9.376274 9.472173 9.947683 2.619675 3.090689 2.501253 4.215895 4.085028 1.778332 0.000000 6.926356 4.624973 7.276513 4.188234 2.824649 3.401966 2.181077 2.829912 1.108991 2.180864 5.203635 6.227319 4.858322 7.427274 6.372682 7.704562 8.488761 8.953394 9.637762 9.847579 2.617288 4.084840 4.220225 2.499449 3.090017 3.839985 2.656449 0.000000 7.223058 5.729529 8.069503 4.695117 3.507092 3.994556 2.185722 3.514569 1.106653 2.194061 5.286844 6.204724 5.642905 7.153100 7.004086 7.107917 8.326224 8.232379 9.305985 9.265727 3.803683 4.231418 5.037728 2.535916 2.488712 4.360731 3.840222 1.778259 0.000000 8.236325 6.465833 8.847669 5.426723 3.983452 3.516568 3.516942 2.189837 2.189783 1.106586 6.036784 7.348796 6.439794 8.256146 7.871426 8.436813 9.157330 9.463352 10.113966 10.253876 4.181057 3.839422 4.359717 4.359986 3.840314 2.535312 2.501274 2.501178 2.536292 0.000000 7.178140 6.207265 8.181400 4.592588 3.396597 2.836364 2.837412 2.181888 2.181846 1.109935 4.810354 6.111450 5.837710 6.808340 7.086248 6.890907 7.690740 7.819363 8.535741 8.593637 4.049489 2.660713 3.848964 3.850781 2.662448 2.506181 3.094168 3.094160 2.506588 1.779928 0.000000 2.706368 4.153615 4.106108 2.151777 3.142013 3.175932 4.036183 4.696835 5.314038 5.339798 1.108875 2.172070 2.983677 2.768039 3.079624 3.826192 3.073242 4.827838 4.257157 5.006522 3.958957 2.756660 3.135889 4.510559 3.755612 5.113841 5.309731 5.884646 6.058258 6.422008 5.172081 0.000000 3.413799 4.433898 5.089587 2.114009 2.646659 2.994581 2.821216 4.265390 4.146075 4.380238 1.102759 2.165222 3.362493 2.787808 3.877000 3.227984 3.731684 4.371784 4.756832 5.023552 3.691477 2.430379 3.549248 3.299933 2.202998 4.846883 5.020070 4.915114 4.665828 5.479511 4.062687 1.785392 0.000000 2.118262 4.026707 3.987406 2.680083 3.826035 4.888834 3.864864 6.174028 5.404052 6.205419 2.172196 1.107846 2.987110 2.170566 2.866703 2.667973 3.431458 4.067557 4.601428 4.858726 4.454565 4.718389 5.276463 3.556011 3.587997 6.972626 6.639199 5.899189 5.776674 7.267978 6.114180 3.087290 2.516507 0.000000 4.036544 6.373705 6.229037 4.588051 5.403625 6.114810 4.996266 7.249261 6.338687 6.958814 3.536394 2.734473 5.293260 2.182279 5.141680 1.097663 3.443038 2.176526 3.919544 3.440618 6.286713 5.544246 6.691375 4.870331 4.209061 7.881128 7.979355 7.126767 6.399544 7.976739 6.491088 4.204894 3.172992 2.440999 0.000000 2.520120 5.851085 4.193973 4.499166 5.837792 6.080501 6.573759 7.609220 8.007374 8.193078 3.383401 2.758541 4.654889 2.174478 3.644287 3.436661 1.094766 3.922900 2.181961 3.445803 6.516666 5.626558 5.905234 6.741535 6.180816 7.986435 8.178890 8.565745 8.625219 9.288766 7.936268 2.913470 4.040353 3.761593 4.343870 0.000000 5.797184 8.672487 8.076997 6.762108 7.585271 7.983945 7.236553 9.105514 8.460347 8.824842 5.457886 4.707462 7.503080 3.445609 7.107358 2.176879 3.924074 1.095528 3.440624 2.180237 8.555901 7.187819 8.487622 7.265036 6.304228 9.532903 9.970666 9.360432 8.455348 9.804588 8.141419 5.744548 5.043904 4.760232 2.502740 5.018272 0.000000 4.869137 8.301339 6.640778 6.705491 7.903385 7.958851 8.406646 9.395709 9.776037 9.828814 5.361909 4.724787 7.071949 3.441651 6.117234 3.917461 2.174888 3.439515 1.095536 2.179078 8.730024 7.251399 7.883678 8.636087 7.762975 9.620143 10.132971 10.501088 10.246508 10.900063 9.334871 4.879488 5.631007 5.558791 5.014949 2.511159 4.346729 0.000000 6.115510 9.459932 8.246685 7.600684 8.617288 8.762689 8.678206 10.042003 9.968193 10.101268 6.162109 5.445354 8.209985 3.931395 7.490827 3.441189 3.444314 2.180265 2.181402 1.095611 9.573857 7.913955 8.988606 8.849784 7.815756 10.302605 10.908964 10.838416 10.178502 11.126169 9.425073 6.009244 6.025792 5.934093 4.345415 4.351656 2.512843 2.511891 0.000000 0.4746761 0.2017692 0.1573249 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= 233 233 233 233 233 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 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= 12561 NPrTT= 64023 LenC2= 11047 LenP2D= 35406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.05D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 233 233 233 233 233 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -899.904334286253 -899.652977135333 0.251357150920 -900.189747624828 -0.536770489495 -900.212896598934 -0.023148974106 -900.338049336934 -0.125152738000 -900.357208653696 -0.019159316762 -900.358404841123 -0.001196187427 -900.358691434745 -0.000286593622 -900.358745028710 -0.000053593965 -900.358904830935 -0.000159802225 -900.358903718019 0.000001112916 -900.358905569739 -0.000001851719 -900.358905510603 0.000000059135 -900.358905636346 -0.000000125742 -900.358905641622 -0.000000005277 -900.358905641981 -0.000000000358 -900.358905642090 -0.000000000109 -900.358905642079 0.000000000011 -900.358905642 18 8.967090720358e+02 -5.191273037043e+03 1.847752076711e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.21744902e-01 -3.09858665e+00 1.08911698e-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 8 7 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 1 -0.009224131 -0.003855365 -0.001328222 0.055012418 0.047574413 -0.016392957 -0.000424886 0.071042408 0.019058213 -0.002719339 -0.005730581 -0.000784794 -0.004071414 0.010479260 -0.000499487 0.001784106 0.005453311 0.004372513 0.001177790 0.004480347 -0.005684611 0.004289764 -0.003009043 0.007435569 0.002976128 -0.005203338 -0.007035222 0.006615374 -0.005142995 -0.000027346 0.004934839 -0.002586105 0.002339683 -0.000247760 -0.006266958 -0.002132258 -0.042444971 -0.040985952 0.012246918 0.006927520 0.000574605 -0.007801186 0.009736095 -0.047008151 -0.010262168 0.002692974 -0.001507671 -0.001491567 0.001020993 0.009709687 0.006749205 -0.001909216 -0.010139714 -0.004015938 -0.005875781 0.003943243 0.006317949 -0.009368719 -0.005844689 0.001823498 -0.010980894 -0.007953037 0.002246198 -0.001681059 -0.002712018 -0.001634160 -0.000069544 0.001209966 -0.001138613 0.000100461 0.001513342 0.000580611 -0.000306560 -0.002526655 0.002012654 -0.000013374 -0.000326708 0.000616112 -0.000323134 0.001021796 -0.001413718 -0.000107026 0.001298469 0.001131508 -0.000164433 -0.000498047 -0.000590717 0.000597958 -0.000142802 -0.000082854 -0.002370417 -0.000393836 0.000306246 -0.003098861 -0.000360897 -0.004812096 -0.000877700 0.007901879 -0.000958563 0.001998456 -0.007354385 0.005190237 0.004303328 -0.001992527 -0.004238364 -0.000126035 -0.000051395 -0.001062445 -0.001010904 -0.003996289 -0.001979988 -0.002799289 0.001575189 0.002346083 -0.003952757 -0.002188756 0.000594076 0.071042408 0.012681451 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -900.372404874081 -900.372493883582 -0.000089009501 -900.372488766444 0.000005117137 -900.372494883248 -0.000006116804 -900.372495027778 -0.000000144530 -900.372495095670 -0.000000067892 -900.372495098656 -0.000000002985 -900.372495099082 -0.000000000427 -900.372495099209 -0.000000000126 -900.372495099196 0.000000000013 -900.372495099 10 8.959217703763e+02 -5.157370752805e+03 1.831266907741e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13245 0.85919 0.95359 0.91295 1.14912 1.00106 1.25121 0.33773 0.19647 0.44561 1.13255 0.85914 0.97774 0.85989 1.12364 1.21948 1.02510 0.29060 0.36895 0.36503 1.13258 0.85907 0.98529 0.85489 1.31479 1.05944 0.98764 0.42507 0.19982 0.34259 1.15923 0.83100 0.81941 0.72332 0.95245 0.96846 1.14627 0.11104 0.05470 0.39644 1.17437 0.81408 0.73114 0.58087 0.79276 0.90457 0.89029 0.02728 0.07702 0.02612 1.17429 0.81421 0.72281 0.63665 0.88298 0.90608 0.87219 0.10016 0.17058 0.13662 1.17430 0.81421 0.72389 0.63016 0.88054 0.88603 0.89119 0.11942 0.12841 0.17050 1.17430 0.81424 0.72197 0.63268 0.86904 0.88719 0.89883 0.12365 0.13176 0.14303 1.17430 0.81425 0.72254 0.63048 0.86790 0.90200 0.88481 0.11806 0.16277 0.11636 1.17430 0.81429 0.72296 0.62753 0.92024 0.88148 0.85224 0.19192 0.14673 0.05977 1.17429 0.81416 0.73401 0.64367 0.80084 0.91656 0.93351 0.05114 0.17958 0.17313 1.17443 0.81386 0.74046 0.66151 0.91835 0.69246 0.94349 0.05574 0.01843 0.19275 1.17448 0.81414 0.78684 0.26605 0.88468 0.84850 0.77378 0.08927 0.11390 0.16928 1.17436 0.81395 0.75423 0.40158 0.86050 0.86610 0.87092 -0.08463 -0.03440 -0.09233 1.17463 0.81388 0.80349 0.28122 0.84262 0.86037 0.73861 0.15686 0.03530 0.15548 1.17438 0.81405 0.75075 0.55848 0.88194 0.86046 0.87155 0.16828 0.14076 0.21532 1.17438 0.81401 0.75251 0.56230 0.87373 0.88395 0.85464 0.08573 0.19598 0.17457 1.17442 0.81415 0.75571 0.52348 0.86913 0.87059 0.86396 0.05522 0.18177 0.11442 1.17442 0.81413 0.75607 0.52630 0.87896 0.85502 0.86897 0.10503 0.07180 0.17271 1.17443 0.81416 0.75653 0.53624 0.88864 0.85924 0.85173 0.16410 0.11341 0.07634 0.50867 0.23099 0.51512 0.29241 0.51355 0.26477 0.51359 0.26196 0.51483 0.30472 0.51429 0.28059 0.51275 0.28201 0.51261 0.28121 0.51437 0.28100 0.51459 0.27685 0.51323 0.29757 0.50986 0.22525 0.51191 0.24447 0.51345 0.23115 0.51562 0.25112 0.51209 0.22391 0.51558 0.25376 0.51527 0.25307 0.51528 0.25122 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 O N 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 H -0.239392 -0.222120 -0.161185 -0.162327 -0.018489 -0.416566 -0.418651 -0.396681 -0.393477 -0.391452 -0.420881 -0.211487 0.079055 0.469719 0.137540 -0.435982 -0.371816 -0.222847 -0.223412 -0.234842 0.260341 0.192471 0.221680 0.224450 0.180448 0.205120 0.205233 0.206175 0.204630 0.208565 0.189196 0.264887 0.243621 0.255401 0.233255 0.264002 0.230659 0.231658 0.233499 0.00000 -1.05261961e-01 -3.33540534e+00 3.02545503e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2675 -8.4778 0.7690 8.5168 -109.8612 -143.0968 -112.8238 -2.1861 -0.5493 5.2616 12.0661 -21.1695 9.1035 -2.1861 -0.5493 5.2616 -55.3469 -83.0023 -0.5418 -32.5778 -51.2110 30.0757 -16.3008 11.3683 -2.3823 -3.3450 -5990.6605 -2710.6471 -624.7558 175.3422 -125.5635 62.9605 49.2228 -1.7507 26.0638 -1438.9215 -1136.2343 -474.7025 46.8950 45.9045 15.5724 0 -900.3724951 6.311E-9 5.826E-5 8.9708215,-15.7390156,6.768194,-1.625299,-0.40842,3.9118995 C01 [X(C16H19N1O3)] -0.105262 -3.3354053 0.3025455 @ 0.000055431 0.000153834 -0.000048581 0.000068907 0.000070834 -0.000013390 -0.000031969 -0.000031392 0.000013381 0.000169100 0.000165403 -0.000122041 -0.000035476 -0.000030076 0.000024892 -0.000023563 -0.000021008 -0.000004558 -0.000025683 -0.000030831 -0.000005320 0.000009103 0.000016781 -0.000006387 0.000007768 -0.000000510 -0.000002275 -0.000005487 -0.000015896 -0.000002790 -0.000040172 0.000022134 0.000035306 -0.000058873 -0.000143073 0.000010709 -0.000359508 -0.000138328 0.000122135 0.000028135 -0.000015726 0.000047878 0.000222186 -0.000070113 -0.000069936 -0.000031057 -0.000009323 0.000004138 -0.000039923 -0.000039032 0.000000556 -0.000003957 0.000032597 0.000015522 0.000012112 -0.000011528 -0.000038290 0.000030044 0.000027955 -0.000008126 0.000045742 0.000029680 0.000005431 0.000026960 0.000019258 0.000011023 0.000002839 -0.000009028 0.000004617 0.000001345 -0.000014742 0.000009040 0.000014136 0.000017895 -0.000003454 0.000002082 0.000003866 -0.000005756 -0.000005741 -0.000013350 0.000001212 -0.000007489 -0.000014117 0.000004258 0.000003645 0.000002640 0.000008436 -0.000013671 -0.000000460 0.000006965 0.000006920 0.000010068 0.000000723 0.000003022 0.000002439 0.000010311 -0.000059916 -0.000027155 -0.000006785 0.000033259 0.000036566 -0.000019600 -0.000018255 0.000012501 0.000030686 -0.000006428 -0.000011204 -0.000013455 -0.000000649 0.000015389 0.000017246 0.000006697 -0.000004007 -0.000015610 0.000018382 0.000011058 0.000001886 254.17609999999985 AuxInfo=1/0/N:20,10,18,19,8,9,16,17,6,7,11,14,5,12,13,15,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,12.3,15.3,16.3,18.1,19.1/rA:39OO1O1NCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s4;s1s11;s2s4;s12;s1s3s13;s14;s14;s16;s17;s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000216183 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:20,10,18,19,8,9,16,17,6,7,11,14,5,12,13,15,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,12.3,15.3,16.3,18.1,19.1/rA:39OO1O1NCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s4;s1s11;s2s4;s12;s1s3s13;s14;s14;s16;s17;s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14377.inp" -scrdir="/scratch/" chk=000216183-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000216183 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 16 14 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 1 15.9949146 15.9949146 15.9949146 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 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 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 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| 0.000433 0.000081 0.053182 0.015356 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.079609e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1529.8095697198 238 556 238 73 73 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 0 254.17609999999985 AuxInfo=1/0/N:20,10,18,19,8,9,16,17,6,7,11,14,5,12,13,15,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,12.3,15.3,16.3,18.1,19.1/rA:39OO1O1NCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s4;s1s11;s2s4;s12;s1s3s13;s14;s14;s16;s17;s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.661896 0.000000 2.287959 2.876260 0.000000 2.874592 2.344890 3.613442 0.000000 4.364282 2.845809 4.896432 1.492812 0.000000 5.175872 3.992346 5.738141 2.513806 1.549194 0.000000 5.079784 3.858650 5.947809 2.519512 1.549927 2.563483 0.000000 6.661269 4.980255 7.101996 3.876070 2.546391 1.548370 2.989372 0.000000 6.588130 4.876155 7.273106 3.880872 2.548175 2.990210 1.548916 2.551435 0.000000 7.156616 5.623317 7.868492 4.378567 2.980908 2.557477 2.557753 1.547200 1.547062 0.000000 2.454407 3.672297 4.014572 1.477427 2.572724 3.082893 3.207420 4.541007 4.626509 4.932878 0.000000 1.498129 4.061184 3.628721 2.464863 3.785364 4.572340 4.164974 5.997854 5.695407 6.250843 1.536768 0.000000 2.546858 1.263149 2.454957 1.388739 2.488729 3.580558 3.537271 4.849708 4.819503 5.466073 2.488376 2.848987 0.000000 2.438783 5.554143 4.716595 3.827122 5.032825 5.559284 5.277426 6.972462 6.751055 7.157895 2.541998 1.515369 4.320934 0.000000 1.411984 2.441921 1.238060 2.498552 3.888716 4.794857 4.849352 6.203347 6.246660 6.851525 2.823583 2.494052 1.555490 3.745135 0.000000 3.691072 6.516903 5.972835 4.680916 5.662711 6.213777 5.527935 7.474630 6.917519 7.380587 3.419698 2.532116 5.337545 1.416485 4.953353 0.000000 2.841351 6.238536 4.878548 4.632975 5.899423 6.190877 6.389612 7.669005 7.829675 8.058438 3.331014 2.552327 4.994914 1.416490 4.144892 2.447362 0.000000 4.837679 7.874293 7.113785 5.987848 6.933979 7.315395 6.785227 8.546299 8.098853 8.433539 4.632992 3.834794 6.668019 2.454701 6.175378 1.412661 2.828583 0.000000 4.221650 7.644419 6.220508 5.950461 7.129667 7.298502 7.504711 8.719818 8.892180 9.035467 4.568092 3.845587 6.395930 2.450685 5.545435 2.821992 1.412250 2.446412 0.000000 5.053076 8.368960 7.222116 6.529669 7.582763 7.801763 7.678479 9.118535 9.013386 9.205264 5.106298 4.349830 7.121361 2.835790 6.425135 2.447922 2.451769 1.414026 1.414541 0.000000 4.789602 2.290448 4.818696 2.072980 1.106568 2.173157 2.167383 2.797861 2.795368 3.360426 3.438943 4.489612 2.462445 5.860518 4.004737 6.568216 6.693259 7.884868 7.990068 8.518465 0.000000 5.116162 4.717792 6.069243 2.784559 2.192904 1.109931 2.848732 2.177603 3.404733 2.833422 2.783291 4.302384 4.046764 5.026607 5.034908 5.572980 5.613866 6.549780 6.587689 7.006077 3.095610 0.000000 5.110724 3.867443 5.362264 2.736145 2.183854 1.106516 3.516573 2.195323 3.989363 3.518840 3.337608 4.793907 3.507742 5.786245 4.586180 6.641944 6.204000 7.716150 7.345200 8.029909 2.493050 1.785559 0.000000 4.943513 3.626920 5.734342 2.743081 2.182418 3.514907 1.106178 3.986825 2.195951 3.518887 3.530335 4.116456 3.429933 5.320405 4.680375 5.520538 6.536803 6.847245 7.689917 7.826927 2.481294 3.853927 4.344256 0.000000 5.014696 4.600504 6.277751 2.790849 2.194594 2.850099 1.110438 3.405741 2.177324 2.834386 2.927695 3.845035 4.007425 4.697709 5.089890 4.756108 5.842772 5.921647 6.826264 6.861884 3.092337 2.686446 3.856098 1.786844 0.000000 7.337736 5.881207 7.805560 4.689075 3.505377 2.185002 3.994051 1.106633 3.514166 2.193582 5.159419 6.674924 5.687722 7.508216 6.938859 8.014934 8.067548 8.973051 9.023853 9.440795 3.807200 2.489928 2.533386 5.035715 4.232997 0.000000 6.998525 4.738715 7.098039 4.183289 2.822639 2.181437 3.400280 1.109018 2.829646 2.180902 5.124360 6.516007 4.889186 7.637052 6.328164 8.228321 8.334425 9.376274 9.472173 9.947683 2.619675 3.090689 2.501253 4.215895 4.085029 1.778331 0.000000 6.926356 4.624973 7.276513 4.188234 2.824650 3.401966 2.181077 2.829912 1.108991 2.180864 5.203636 6.227318 4.858323 7.427274 6.372682 7.704562 8.488761 8.953394 9.637762 9.847580 2.617288 4.084840 4.220225 2.499449 3.090018 3.839985 2.656449 0.000000 7.223057 5.729529 8.069503 4.695117 3.507092 3.994556 2.185722 3.514569 1.106653 2.194061 5.286843 6.204723 5.642905 7.153100 7.004085 7.107917 8.326224 8.232378 9.305985 9.265727 3.803682 4.231418 5.037728 2.535916 2.488712 4.360731 3.840222 1.778259 0.000000 8.236325 6.465834 8.847670 5.426723 3.983453 3.516569 3.516942 2.189838 2.189783 1.106587 6.036784 7.348796 6.439794 8.256146 7.871426 8.436813 9.157330 9.463352 10.113967 10.253876 4.181057 3.839422 4.359717 4.359986 3.840314 2.535312 2.501274 2.501178 2.536292 0.000000 7.178139 6.207265 8.181400 4.592588 3.396597 2.836364 2.837412 2.181888 2.181846 1.109935 4.810354 6.111449 5.837710 6.808339 7.086248 6.890907 7.690740 7.819363 8.535741 8.593638 4.049488 2.660712 3.848964 3.850781 2.662448 2.506180 3.094168 3.094160 2.506588 1.779928 0.000000 2.706368 4.153615 4.106108 2.151778 3.142013 3.175932 4.036184 4.696835 5.314039 5.339798 1.108875 2.172070 2.983677 2.768038 3.079625 3.826192 3.073242 4.827838 4.257157 5.006521 3.958958 2.756660 3.135890 4.510559 3.755612 5.113842 5.309732 5.884646 6.058258 6.422008 5.172080 0.000000 3.413799 4.433898 5.089587 2.114009 2.646658 2.994581 2.821215 4.265389 4.146075 4.380237 1.102758 2.165222 3.362492 2.787809 3.877000 3.227985 3.731685 4.371784 4.756832 5.023553 3.691476 2.430379 3.549247 3.299932 2.202997 4.846883 5.020070 4.915114 4.665827 5.479510 4.062687 1.785392 0.000000 2.118262 4.026707 3.987406 2.680084 3.826036 4.888834 3.864864 6.174028 5.404052 6.205420 2.172196 1.107845 2.987110 2.170566 2.866703 2.667973 3.431458 4.067556 4.601428 4.858726 4.454566 4.718389 5.276464 3.556011 3.587997 6.972626 6.639200 5.899190 5.776674 7.267979 6.114180 3.087290 2.516507 0.000000 4.036544 6.373705 6.229037 4.588051 5.403625 6.114809 4.996267 7.249260 6.338688 6.958814 3.536393 2.734473 5.293260 2.182279 5.141680 1.097663 3.443037 2.176526 3.919543 3.440618 6.286713 5.544246 6.691375 4.870331 4.209061 7.881129 7.979355 7.126768 6.399544 7.976739 6.491088 4.204894 3.172992 2.440999 0.000000 2.520120 5.851084 4.193973 4.499166 5.837791 6.080501 6.573760 7.609220 8.007374 8.193077 3.383401 2.758542 4.654888 2.174478 3.644287 3.436662 1.094766 3.922900 2.181961 3.445804 6.516666 5.626558 5.905234 6.741535 6.180816 7.986435 8.178890 8.565746 8.625219 9.288766 7.936268 2.913469 4.040354 3.761593 4.343870 0.000000 5.797184 8.672487 8.076997 6.762108 7.585271 7.983945 7.236553 9.105513 8.460346 8.824841 5.457885 4.707461 7.503079 3.445609 7.107358 2.176879 3.924074 1.095528 3.440624 2.180237 8.555901 7.187819 8.487621 7.265035 6.304227 9.532903 9.970666 9.360432 8.455347 9.804588 8.141419 5.744547 5.043904 4.760232 2.502739 5.018272 0.000000 4.869137 8.301339 6.640778 6.705491 7.903384 7.958851 8.406646 9.395709 9.776037 9.828813 5.361908 4.724788 7.071949 3.441651 6.117235 3.917461 2.174888 3.439516 1.095536 2.179078 8.730024 7.251399 7.883677 8.636086 7.762975 9.620143 10.132971 10.501088 10.246507 10.900063 9.334871 4.879488 5.631008 5.558791 5.014948 2.511159 4.346729 0.000000 6.115510 9.459932 8.246685 7.600684 8.617287 8.762689 8.678206 10.042003 9.968194 10.101268 6.162108 5.445354 8.209984 3.931394 7.490827 3.441189 3.444314 2.180265 2.181403 1.095611 9.573857 7.913955 8.988606 8.849784 7.815756 10.302606 10.908964 10.838417 10.178501 11.126169 9.425073 6.009244 6.025793 5.934093 4.345415 4.351656 2.512842 2.511891 0.000000 C16H19NO3 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 0 254.17609999999985 AuxInfo=1/0/N:20,10,18,19,8,9,16,17,6,7,11,14,5,12,13,15,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,12.3,15.3,16.3,18.1,19.1/rA:39OO1O1NCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s4;s1s11;s2s4;s12;s1s3s13;s14;s14;s16;s17;s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4746761 0.2017692 0.1573249 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= 12561 NPrTT= 64023 LenC2= 11047 LenP2D= 35406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.05D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 233 233 233 233 233 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -899.918772311535 -899.511437368715 0.407334942820 -900.114870488517 -0.603433119801 -900.342442116282 -0.227571627766 -900.345845115929 -0.003402999647 -900.371443950326 -0.025598834397 -900.372215935175 -0.000771984849 -900.372476775168 -0.000260839993 -900.372500234551 -0.000023459383 -900.372421150556 0.000079083995 -900.372420395997 0.000000754559 -900.372422028259 -0.000001632262 -900.372422037002 -0.000000008743 -900.372422228750 -0.000000191748 -900.372422235301 -0.000000006551 -900.372422235974 -0.000000000673 -900.372422236191 -0.000000000216 -900.372422236239 -0.000000000049 -900.372422236 18 8.959220984203e+02 -5.157371169169e+03 1.831267078792e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477113. IVT= 191812 IEndB= 191812 NGot= 939524096 MDV= 534872824 LenX= 534872824 LenY= 534815739 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411296806. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 3.21D+02 7.58D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.23D+02 1.68D+00. 117 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 3.98D-01 6.21D-02. 117 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 2.53D-04 1.22D-03. 73 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 3.90D-08 1.35D-05. 8 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 3.84D-12 1.43D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 1.09D-15 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 552 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.671 17.928 193.167 -14.286 12.017 141.145 326.551 60.614 379.619 -43.910 32.631 257.735 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3434.400S 2017-11-22T22:31:26.000+01:00 -18.81682 -18.77165 -18.75015 -14.05531 -10.04011 -10.01851 -9.99294 -9.96728 -9.95069 -9.93563 -9.92537 -9.92293 -9.92163 -9.92086 -9.91972 -9.91037 -9.90984 -9.90509 -9.90490 -9.90258 -1.01815 -0.96184 -0.95029 -0.87832 -0.79764 -0.76679 -0.74002 -0.69394 -0.69084 -0.68494 -0.67853 -0.62326 -0.61456 -0.56802 -0.56373 -0.55404 -0.54361 -0.51721 -0.50075 -0.49885 -0.48363 -0.46007 -0.43670 -0.43171 -0.42310 -0.41457 -0.40717 -0.40339 -0.40162 -0.39381 -0.38910 -0.38574 -0.37864 -0.36790 -0.36557 -0.35666 -0.34800 -0.33975 -0.33154 -0.32685 -0.31943 -0.31498 -0.31398 -0.30968 -0.29212 -0.28528 -0.28077 -0.26709 -0.24477 -0.24253 -0.23891 -0.22215 -0.21402 -0.09683 -0.05848 -0.05376 0.00972 0.03575 0.05817 0.06600 0.06938 0.07706 0.08272 0.08646 0.09304 0.09412 0.10374 0.10837 0.11250 0.11924 0.12374 0.12544 0.13127 0.14350 0.14760 0.15497 0.15677 0.16236 0.16972 0.17354 0.17885 0.18072 0.19119 0.19452 0.19667 0.19762 0.20448 0.20601 0.21388 0.21723 0.22820 0.23322 0.23807 0.24635 0.25452 0.25912 0.26447 0.27266 0.27694 0.28361 0.28722 0.28854 0.30474 0.31115 0.32189 0.32898 0.33364 0.33593 0.34599 0.34915 0.35135 0.35349 0.36262 0.37160 0.37847 0.38628 0.38963 0.39143 0.39801 0.40143 0.40647 0.41027 0.42357 0.43142 0.43559 0.43738 0.45815 0.46514 0.46956 0.47626 0.47865 0.48302 0.48805 0.50752 0.51601 0.53112 0.54828 0.56399 0.58892 0.59887 0.61326 0.62608 0.62906 0.65182 0.67809 0.68325 0.69341 0.70775 0.72166 0.72572 0.74300 0.76816 0.78822 0.80362 0.81004 0.83814 0.84999 0.86972 0.88505 0.89277 0.90397 0.90712 0.91906 0.93479 0.94729 0.95030 0.96112 0.98245 0.99344 1.00736 1.02165 1.02907 1.04180 1.08958 1.09111 1.09795 1.10740 1.11603 1.12604 1.14635 1.15833 1.16651 1.18476 1.19111 1.20742 1.21860 1.23192 1.24382 1.32391 1.33062 1.37791 1.40540 1.42601 1.48122 1.54462 1.65617 1.67644 1.77018 22.29237 22.38314 22.46155 22.50165 22.50395 22.54021 22.55844 22.58442 22.59179 22.61673 22.64438 22.65231 22.66037 22.66767 22.66993 22.76175 31.50815 41.50261 41.54334 41.54556 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 O N 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 H -0.239373 -0.222142 -0.161189 -0.162351 -0.018467 -0.416409 -0.418714 -0.396745 -0.393318 -0.391436 -0.420863 -0.211526 0.079141 0.469665 0.137536 -0.436040 -0.371692 -0.222849 -0.223413 -0.234837 0.260315 0.192415 0.221650 0.224444 0.180431 0.205121 0.205222 0.206120 0.204603 0.208559 0.189182 0.264888 0.243607 0.255410 0.233254 0.263992 0.230659 0.231660 0.233492 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 C C C C C C C C C C C C C C C C -0.239373 -0.222142 -0.161189 -0.162351 0.241848 -0.002344 -0.013839 0.013598 0.017406 0.006305 0.087632 0.043884 0.079141 0.469665 0.137536 -0.202786 -0.107701 0.007809 0.008247 -0.001345 0.00000 2.00048324e-02 -3.34248473e+00 2.35230460e-01 2.12670621e+02 1.79276692e+01 1.93166727e+02 -1.42859509e+01 1.20166820e+01 1.41144573e+02 -4.2580 -0.0009 -0.0007 -0.0004 4.1960 11.6896 25.6703 36.9562 47.2794 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 25.6372 36.9088 47.2056 54.0352 59.7313 90.0212 99.5562 173.9010 191.3505 209.9969 217.1345 250.3796 268.9598 300.2443 332.6947 349.5610 362.9409 402.2672 423.3485 437.3845 464.1604 471.0220 481.9532 505.2810 542.6612 584.5287 613.9974 633.5254 666.5161 705.2816 731.9241 754.9502 767.5574 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