Gaussian 09 GINC-KIMIK2074 CBGUSER 000297097 EM64L-G09RevD.01 21-Apr-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 230.15469999999988 0 1 AuxInfo=1/0/N:18,10,8,9,6,7,13,14,15,16,5,12,11,17,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:14.3,17.1/rA:43OOO1NCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s2s5;s1;s12;s12;s4s13;s4s14;s1s3s11;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1979.inp" -scrdir="/scratch/" chk=000297097.chk nprocshared=4 mem=3GB #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 000297097 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R42 R43 R44 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 18 18 18 12 17 11 40 17 15 16 18 6 7 11 19 8 20 21 9 22 23 10 24 25 10 26 27 28 29 17 30 13 14 31 15 32 33 16 34 35 36 37 38 39 41 42 43 1.4779 1.3636 1.4236 0.9878 1.2095 1.5014 1.5012 1.4935 1.5393 1.5411 1.5467 1.1192 1.5339 1.107 1.1082 1.5344 1.1066 1.1094 1.5341 1.1079 1.1063 1.5342 1.1064 1.1076 1.1069 1.1059 1.5355 1.1174 1.5291 1.5287 1.1103 1.5358 1.1065 1.1101 1.536 1.1113 1.1051 1.1122 1.1115 1.1114 1.1124 1.1022 1.0997 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 12 11 15 15 16 6 6 6 7 7 11 5 5 5 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 10 10 26 8 8 8 9 9 28 2 2 2 5 5 17 1 1 1 13 13 14 12 12 12 15 15 32 12 12 12 16 16 34 4 4 4 13 13 36 4 4 4 14 14 38 1 1 3 4 4 4 41 41 42 1 2 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 17 40 16 18 18 7 11 19 11 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 5 17 30 17 30 30 13 14 31 14 31 31 15 32 33 32 33 33 16 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 3 11 11 41 42 43 42 43 43 118.5531 110.881 111.0353 110.2235 110.2032 110.9612 111.6888 108.3678 109.5994 108.2468 107.8568 112.4656 110.597 108.5929 109.7082 109.4547 105.7922 112.7704 108.9251 109.2842 109.6765 109.5538 106.4295 111.2108 109.811 109.7504 110.1816 109.9856 105.758 111.7466 109.5949 109.7809 109.9392 109.8281 105.7767 111.2667 109.7518 109.9509 109.7538 109.9317 106.052 111.3992 107.4256 103.2354 110.8212 112.2895 111.3384 107.9191 102.9869 107.6811 111.9528 112.4419 113.1895 110.1498 110.4892 109.4626 110.3448 109.7994 106.5262 110.0815 109.3105 110.8058 109.983 110.6314 105.9432 109.7565 107.7246 113.0804 109.2395 110.0132 106.905 109.8145 113.0666 107.7129 110.0465 109.1473 106.9246 123.21 109.4748 127.3139 108.9746 115.1432 108.9475 108.3864 106.6973 108.3669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 17 17 17 12 12 40 40 40 16 16 16 18 18 18 15 15 15 18 18 18 15 15 15 16 16 16 7 7 7 11 11 11 19 19 19 6 6 6 11 11 11 19 19 19 6 6 6 7 7 7 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 2 2 5 5 30 30 1 1 1 14 14 14 31 31 31 1 1 1 13 13 13 31 31 31 12 12 12 32 32 32 33 33 33 12 12 12 34 34 34 35 35 35 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 17 17 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 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 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 14 31 3 11 5 17 30 13 36 37 13 36 37 14 38 39 14 38 39 41 42 43 41 42 43 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 2 17 30 2 17 30 2 17 30 10 24 25 10 24 25 10 24 25 10 26 27 10 26 27 10 26 27 9 28 29 9 28 29 9 28 29 8 28 29 8 28 29 8 28 29 1 3 1 3 1 3 15 32 33 15 32 33 15 32 33 16 34 35 16 34 35 16 34 35 4 36 37 4 36 37 4 36 37 4 38 39 4 38 39 4 38 39 -83.8236 157.6352 37.7895 -0.0036 -179.6158 -63.8464 57.6963 175.4459 -60.7932 -179.6335 62.4596 176.7956 57.9553 -59.9516 60.843 -62.4864 179.5981 -176.7341 59.9365 -57.9789 -176.5935 61.4119 -60.5363 60.5068 -61.4878 176.5639 -52.9747 -176.0163 68.315 69.637 -53.4046 -169.0733 -171.6925 65.2659 -50.4028 51.9617 -70.0409 174.0634 -71.8525 166.145 50.2492 170.7524 48.7499 -67.1458 176.5485 57.0013 -68.2121 -60.0649 -179.612 55.1745 57.5742 -61.973 172.8136 55.2427 -66.9761 177.1723 178.781 56.5623 -59.2894 -65.5533 172.2279 56.3763 -53.3189 -175.4408 68.7912 68.259 -53.8628 -169.6308 -175.2687 62.6095 -53.1585 -55.5376 66.1377 -177.5736 66.4662 -171.8585 -55.5698 -177.3305 -55.6552 60.6336 54.6569 -67.0172 176.704 176.581 54.9068 -61.372 -67.4261 170.8998 54.621 134.1572 -45.4349 -103.939 76.4689 21.8085 -157.7836 -167.26 70.5683 -46.4397 -54.6172 -176.7888 66.2031 74.1255 -48.0462 -165.0542 170.2768 49.3692 -67.0227 54.5937 -66.3139 177.2942 -73.7542 165.3382 48.9463 56.7546 174.6572 -68.2842 179.0116 -63.0857 53.9728 -63.8635 54.0392 171.0978 -56.7893 68.2955 -174.6571 63.7141 -171.2012 -54.1538 -179.5924 -54.5076 62.5398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 62581 LenC2= 11175 LenP2D= 35593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.79D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00390 0.00423 0.00458 0.00497 0.00514 0.00527 0.00615 0.00625 0.00749 0.00835 0.01307 0.01797 0.02011 0.02228 0.02256 0.03164 0.03648 0.03858 0.04044 0.04130 0.04150 0.04247 0.04368 0.04499 0.04673 0.04718 0.04788 0.04875 0.05032 0.05108 0.05222 0.05416 0.05451 0.05500 0.05647 0.05876 0.05955 0.06136 0.06454 0.06709 0.06835 0.07269 0.07593 0.07684 0.07723 0.07925 0.08088 0.08118 0.08157 0.08281 0.08295 0.08384 0.08642 0.08667 0.08851 0.08955 0.09394 0.12017 0.12138 0.12240 0.13419 0.14468 0.15302 0.15610 0.15752 0.15933 0.16003 0.16128 0.16457 0.18073 0.18117 0.18376 0.20324 0.20706 0.21574 0.24258 0.25542 0.26066 0.26623 0.27374 0.27600 0.27702 0.27895 0.28159 0.28352 0.28660 0.28927 0.28942 0.29323 0.30341 0.30613 0.31626 0.31730 0.31953 0.32234 0.32359 0.32404 0.32457 0.32518 0.32587 0.32671 0.32750 0.32793 0.32811 0.32868 0.32929 0.32956 0.32983 0.33003 0.33036 0.33055 0.33126 0.33191 0.33240 0.33439 0.33537 0.33852 0.36155 0.42428 0.49935 0.50386 0.86816 RFO step: Lambda=-1.03158371D-08. 1 2 3 0.00227777 0.00000214 0.00000000 0.00000135 0.00000002 0.00000002 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 R42 R43 R44 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 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 2.85056 2.61138 2.77594 1.88170 2.37945 2.80095 2.80012 2.78923 2.93823 2.93697 2.95634 2.09953 2.92662 2.09093 2.09646 2.92551 2.09678 2.08827 2.92507 2.09416 2.09292 2.92446 2.09232 2.09545 2.09798 2.09284 2.89066 2.07950 2.90376 2.89368 2.09350 2.91843 2.08706 2.08936 2.91989 2.08808 2.08840 2.08883 2.12281 2.12347 2.08883 2.08759 2.11621 2.08747 2.04384 1.86649 1.94804 1.95992 1.95932 1.92323 1.98607 1.89255 1.91974 1.89154 1.84692 1.97069 1.93734 1.87516 1.92046 1.89573 1.86008 1.96933 1.88481 1.90455 1.90075 1.92645 1.87517 1.94207 1.91614 1.91018 1.91544 1.92130 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0.00001 0.00010 0.00003 -0.00007 0.00001 -0.00006 0.00004 0.00013 0.00006 0.00009 0.00011 0.00010 0.00021 0.00023 0.00022 0.00013 0.00015 0.00013 0.00098 0.00099 0.00104 0.00087 0.00088 0.00094 0.00087 0.00088 0.00093 -0.00005 -0.00006 -0.00002 -0.00010 -0.00011 -0.00008 -0.00007 -0.00008 -0.00004 -0.00009 -0.00007 -0.00007 -0.00013 -0.00011 -0.00011 -0.00010 -0.00008 -0.00008 0.00005 0.00004 0.00004 0.00006 0.00005 0.00004 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00004 -0.00001 -0.00001 -0.00002 0.00129 0.00132 0.00134 0.00138 0.00126 0.00129 -0.00015 -0.00013 -0.00017 -0.00011 -0.00009 -0.00013 -0.00015 -0.00014 -0.00018 0.00021 0.00018 0.00020 0.00006 0.00003 0.00005 0.00013 0.00010 0.00011 0.00003 0.00003 0.00000 0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00007 0.00010 0.00006 0.00008 0.00011 0.00006 0.00008 0.00011 0.00006 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00000 -0.00004 -0.00001 0.00002 0.00002 -0.00002 -0.00003 -0.00001 0.00004 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00005 0.00000 -0.00001 -0.00005 -0.00007 0.00007 0.00000 -0.00004 0.00010 -0.00003 0.00000 0.00002 -0.00005 0.00002 0.00005 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00005 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00008 0.00009 0.00009 -0.00009 -0.00003 0.00015 -0.00003 -0.00004 -0.00002 -0.00004 -0.00002 -0.00002 0.00000 0.00004 0.00000 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00005 0.00003 -0.00001 -0.00005 -0.00002 -0.00002 -0.00003 0.00008 -0.00005 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00111 0.00106 0.00113 0.00026 0.00030 -0.00126 -0.00118 -0.00122 0.00013 0.00013 0.00017 0.00010 0.00011 0.00014 -0.00017 -0.00016 -0.00016 -0.00014 -0.00013 -0.00013 0.00014 0.00015 0.00016 0.00008 0.00009 0.00009 -0.00004 0.00004 -0.00003 -0.00013 -0.00004 -0.00011 0.00000 0.00008 0.00001 0.00010 0.00012 0.00011 0.00023 0.00024 0.00023 0.00013 0.00015 0.00014 0.00098 0.00100 0.00104 0.00086 0.00088 0.00093 0.00087 0.00089 0.00093 0.00000 0.00000 0.00003 -0.00006 -0.00006 -0.00003 -0.00001 -0.00002 0.00001 -0.00006 -0.00005 -0.00004 -0.00009 -0.00007 -0.00007 -0.00007 -0.00005 -0.00005 0.00004 0.00004 0.00004 0.00004 0.00004 0.00003 0.00002 0.00002 0.00001 -0.00005 -0.00004 -0.00005 -0.00006 -0.00006 -0.00006 -0.00005 -0.00005 -0.00005 0.00138 0.00142 0.00142 0.00146 0.00134 0.00138 -0.00014 -0.00012 -0.00016 -0.00008 -0.00007 -0.00011 -0.00015 -0.00014 -0.00018 0.00021 0.00017 0.00019 0.00005 0.00001 0.00003 0.00014 0.00009 0.00011 -0.00001 -0.00001 -0.00005 -0.00002 -0.00002 -0.00006 -0.00003 -0.00003 -0.00007 0.00007 0.00011 0.00006 0.00008 0.00012 0.00007 0.00009 0.00013 0.00008 2.85056 2.61133 2.77593 1.88172 2.37946 2.80093 2.80009 2.78922 2.93827 2.93697 2.95637 2.09953 2.92663 2.09092 2.09646 2.92550 2.09678 2.08826 2.92506 2.09416 2.09292 2.92447 2.09232 2.09545 2.09798 2.09285 2.89070 2.07951 2.90374 2.89368 2.09352 2.91844 2.08705 2.08936 2.91990 2.08808 2.08840 2.08883 2.12282 2.12349 2.08883 2.08759 2.11621 2.08747 2.04381 1.86647 1.94810 1.95992 1.95931 1.92318 1.98600 1.89261 1.91975 1.89149 1.84701 1.97066 1.93734 1.87518 1.92041 1.89575 1.86013 1.96934 1.88478 1.90455 1.90074 1.92644 1.87520 1.94212 1.91612 1.91018 1.91543 1.92130 1.85678 1.94746 1.90998 1.91790 1.92305 1.91029 1.85281 1.94165 1.90283 1.92423 1.90269 1.92631 1.86423 1.93267 1.88172 1.84717 1.94449 1.93932 1.91517 1.92691 1.86006 1.86975 1.94247 1.91768 1.94490 1.90608 1.92695 1.90597 1.91823 1.90388 1.90254 1.90869 1.90694 1.92698 1.90736 1.92254 1.89110 1.93467 1.89520 1.94453 1.91199 1.90622 1.86992 1.93606 1.94418 1.89432 1.90759 1.91065 1.86961 2.17046 1.97171 2.14098 1.91447 1.97889 1.91457 1.88448 1.88452 1.88433 -1.42219 2.74921 0.66553 -0.02506 3.12447 -1.46206 0.66926 2.71776 -1.03522 -3.13635 1.09147 3.03006 0.92893 -1.12644 1.03198 -1.09719 3.13175 -3.03297 1.12105 -0.93319 -3.07006 1.10507 -1.00286 1.00123 -1.10683 3.06843 -0.92802 -3.09390 1.16184 1.23744 -0.92843 -2.95588 -2.99565 1.12165 -0.90579 0.92282 -1.17892 3.07104 -1.28045 2.90099 0.86777 2.99114 0.88940 -1.14382 3.13366 1.03949 -1.10193 -0.98221 -3.07638 1.06539 1.05737 -1.03680 3.10497 0.95746 -1.16650 3.08478 3.13260 1.00864 -1.02326 -1.12053 3.03870 1.00680 -0.95081 -3.08374 1.17143 1.14177 -0.99116 -3.01917 -3.08680 1.06345 -0.96456 -0.95668 1.14219 -3.09972 1.16768 -3.01663 -0.97536 -3.07753 -0.97866 1.06261 0.95524 -1.14371 3.09709 3.08063 0.98168 -1.06071 -1.17140 3.01283 0.97044 2.50535 -0.62846 -1.65382 1.49555 0.50140 -2.63242 -3.03811 1.13406 -0.95751 -0.97617 -3.08718 1.10443 1.18657 -0.92445 -3.01602 3.07552 0.98855 -1.08959 0.97371 -1.11326 3.09179 -1.17350 3.02271 0.94457 0.99216 3.08328 -1.15679 3.10848 -1.08358 0.95953 -1.08974 1.00138 3.04449 -0.98816 1.16223 -3.07820 1.09856 -3.03424 -0.99149 -3.10892 -0.95854 1.08422 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000003 0.008943 0.002278 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.515546e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 18 18 18 12 17 11 40 17 15 16 18 6 7 11 19 8 20 21 9 22 23 10 24 25 10 26 27 28 29 17 30 13 14 31 15 32 33 16 34 35 36 37 38 39 41 42 43 1.5085 1.3819 1.469 0.9958 1.2591 1.4822 1.4818 1.476 1.5548 1.5542 1.5644 1.111 1.5487 1.1065 1.1094 1.5481 1.1096 1.1051 1.5479 1.1082 1.1075 1.5476 1.1072 1.1089 1.1102 1.1075 1.5297 1.1004 1.5366 1.5313 1.1078 1.5444 1.1044 1.1056 1.5451 1.105 1.1051 1.1054 1.1233 1.1237 1.1054 1.1047 1.1198 1.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 12 11 15 15 16 6 6 6 7 7 11 5 5 5 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 10 10 26 8 8 8 9 9 28 2 2 2 5 5 17 1 1 1 13 13 14 12 12 12 15 15 32 12 12 12 16 16 34 4 4 4 13 13 36 4 4 4 14 14 38 1 1 3 4 4 4 41 41 42 1 2 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 17 40 16 18 18 7 11 19 11 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 5 17 30 17 30 30 13 14 31 14 31 31 15 32 33 32 33 33 16 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 3 11 11 41 42 43 42 43 43 117.1036 106.9422 111.6146 112.2953 112.2608 110.193 113.7935 108.4349 109.9931 108.3771 105.8206 112.9124 111.0011 107.4388 110.0342 108.6171 106.575 112.8342 107.9915 109.1224 108.9048 110.3773 107.4396 111.2725 109.787 109.4455 109.7464 110.0824 106.3864 111.582 109.4339 109.8879 110.1826 109.4503 106.1582 111.2485 109.0241 110.2507 109.0162 110.3688 106.8125 110.7322 107.8191 105.83 111.4057 111.1203 109.7329 110.3952 106.5753 107.131 111.2961 109.8775 111.4358 109.2114 110.4058 109.2018 109.9064 109.0857 109.0069 109.3598 109.2603 110.4085 109.2811 110.1541 108.3526 110.8463 108.5874 111.4127 109.5498 109.2181 107.1403 110.9253 111.3916 108.537 109.2995 109.4731 107.1216 124.3598 112.9661 122.6725 109.6902 113.3835 109.6967 107.9731 107.9751 107.9635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 17 17 17 12 12 40 40 40 16 16 16 18 18 18 15 15 15 18 18 18 15 15 15 16 16 16 7 7 7 11 11 11 19 19 19 6 6 6 11 11 11 19 19 19 6 6 6 7 7 7 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 2 2 5 5 30 30 1 1 1 14 14 14 31 31 31 1 1 1 13 13 13 31 31 31 12 12 12 32 32 32 33 33 33 12 12 12 34 34 34 35 35 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 12 12 12 17 17 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 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 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 13 14 31 3 11 5 17 30 13 36 37 13 36 37 14 38 39 14 38 39 41 42 43 41 42 43 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 2 17 30 2 17 30 2 17 30 10 24 25 10 24 25 10 24 25 10 26 27 10 26 27 10 26 27 9 28 29 9 28 29 9 28 29 8 28 29 8 28 29 8 28 29 1 3 1 3 1 3 15 32 33 15 32 33 15 32 33 16 34 35 16 34 35 16 34 35 4 36 37 4 36 37 4 36 37 4 38 39 4 38 39 4 38 -81.5491 157.4573 38.0674 -1.4507 179.0012 -83.6978 38.4137 155.7858 -59.3211 -179.7073 62.5267 173.6037 53.2174 -64.5486 59.1375 -62.855 179.4454 -173.7686 64.239 -53.4606 -175.9094 63.307 -57.4688 57.362 -63.4216 175.8025 -53.1691 -177.2697 66.5704 70.9077 -53.1929 -169.3528 -171.6381 64.2613 -51.8986 52.8678 -67.5541 175.9516 -73.3776 166.2005 49.7061 171.3723 50.9504 -65.544 179.4895 59.5012 -63.1954 -56.3258 -176.3141 60.9893 60.533 -59.4553 177.8481 54.8582 -66.8354 176.7434 179.488 57.7943 -58.6268 -64.2006 174.1057 57.6845 -54.4739 -176.6826 67.1205 65.4236 -56.7851 -172.9819 -176.8567 60.9345 -55.2623 -54.8163 65.4404 -177.603 66.901 -172.8423 -55.8857 -176.3309 -56.0743 60.8823 54.7339 -65.5274 177.4527 176.511 56.2496 -60.7703 -67.1136 172.6251 55.6052 143.4671 -36.0896 -94.8382 85.605 28.6513 -150.9054 -174.063 64.9839 -54.8523 -55.9253 -176.8785 63.2853 67.9941 -52.959 -172.7952 176.2023 56.6303 -62.4395 55.7864 -63.7857 177.1445 -67.2446 173.1833 54.1135 56.8471 176.6594 -66.2768 178.104 -62.0836 54.9802 -62.4356 57.3767 174.4405 -56.6214 66.5843 -176.3714 62.9379 -173.8565 -56.8122 -178.1333 -54.9276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.15469999999988 AuxInfo=1/0/N:18,10,8,9,6,7,13,14,15,16,5,12,11,17,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:14.3,17.1/rA:43OOO1NCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s2s5;s1;s12;s12;s4s13;s4s14;s1s3s11;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.430690 0.000000 2.264722 2.863416 0.000000 4.153686 7.548540 5.469272 0.000000 3.330035 2.454714 3.210580 7.059198 0.000000 3.260736 3.811928 3.732395 6.286342 1.539335 0.000000 4.604275 2.935313 4.611777 8.403310 1.541052 2.538036 0.000000 3.570419 4.452531 4.765398 6.327695 2.554784 1.533891 2.964557 0.000000 4.842507 3.749842 5.494183 8.442087 2.561146 2.962096 1.534369 2.532702 0.000000 4.800974 4.751498 5.806644 7.811463 2.986043 2.531614 2.540147 1.534111 1.534186 0.000000 2.369233 1.423595 2.464117 6.476906 1.546687 2.553736 2.523122 3.151391 3.143701 3.747478 0.000000 1.477871 4.693647 2.747405 2.904914 4.633860 4.364342 6.006641 4.713013 6.277003 6.083245 3.768997 0.000000 2.431604 5.532368 3.262408 2.484330 4.838396 4.186101 6.296940 4.682879 6.644273 6.183221 4.438777 1.529069 0.000000 2.352939 5.583343 4.146154 2.485224 5.624577 5.249115 6.824474 5.167147 6.775419 6.477207 4.654959 1.528666 2.534272 0.000000 3.784935 6.968138 4.548815 1.501394 6.372218 5.652708 7.827755 6.044909 8.121933 7.568186 5.934243 2.512928 1.535843 2.938803 0.000000 3.735473 7.007416 5.203911 1.501227 6.973911 6.461092 8.248113 6.418522 8.226951 7.804554 6.093543 2.511697 2.937103 1.536020 2.475062 0.000000 1.363641 2.386092 1.209464 5.256936 2.537355 2.992065 3.891444 3.763115 4.525544 4.794098 1.535455 2.443383 3.152300 3.615261 4.587551 4.909265 0.000000 5.623413 8.989911 6.786334 1.493471 8.518847 7.705404 9.879238 7.743433 9.916124 9.229784 7.952159 4.305701 3.812294 3.812702 2.456600 2.456159 6.686093 0.000000 3.831762 2.679964 3.011533 7.406786 1.119237 2.169806 2.169709 3.501232 3.503873 3.954594 2.169466 4.954044 5.021883 6.151341 6.518478 7.403488 2.773137 8.816504 0.000000 2.682770 4.075120 3.178855 5.322253 2.189471 1.106952 3.502902 2.173329 3.970508 3.489146 2.759596 3.515965 3.134759 4.520160 4.586610 5.602769 2.579056 6.715452 2.546748 0.000000 4.287801 4.601627 4.474297 6.980406 2.164624 1.108237 2.833760 2.171028 3.382313 2.818223 3.493718 5.268713 4.852006 6.212958 6.241541 7.325394 3.927956 8.332199 2.418890 1.766708 0.000000 5.442691 3.850784 5.265889 9.045909 2.169241 2.853140 1.106606 3.418084 2.173084 2.853759 3.468583 6.771410 6.860594 7.671355 8.374104 9.034931 4.687415 10.493147 2.413019 3.861093 2.702554 0.000000 4.996917 2.504822 4.735208 9.005712 2.175933 3.492734 1.109351 3.955604 2.173556 3.494804 2.674867 6.413854 6.885136 7.246785 8.417863 8.709122 4.122791 10.488794 2.541592 4.336920 3.847435 1.774728 0.000000 2.896268 4.183798 4.496835 5.751369 2.861494 2.175347 3.394933 1.107887 2.837753 2.180284 2.870182 4.067134 4.320564 4.309125 5.647711 5.638953 3.366494 7.194483 3.886730 2.487155 3.086782 4.107487 4.198651 0.000000 4.105211 5.493534 5.432868 6.103836 3.506597 2.173386 3.968247 1.106304 3.491291 2.176592 4.141605 4.996018 4.695608 5.335112 5.895068 6.404288 4.500639 7.428279 4.322229 2.502990 2.480958 4.247000 5.005800 1.765513 0.000000 5.930169 4.508252 6.501730 9.522463 3.509645 3.957797 2.171873 3.490677 1.106389 2.176128 4.131346 7.373225 7.747242 7.833053 9.222288 9.292735 5.572586 10.991376 4.318932 5.010322 4.194245 2.465883 2.521918 3.847896 4.328587 0.000000 4.459867 3.390506 5.325538 8.151125 2.883075 3.410696 2.175163 2.840527 1.107595 2.175608 2.878968 5.913914 6.515829 6.254310 7.960784 7.753080 4.265779 9.629994 3.905273 4.246010 4.092992 3.084672 2.464379 2.698221 3.845261 1.765567 0.000000 5.608135 5.448511 6.392023 8.443788 3.407403 2.827014 2.844557 2.174067 2.174158 1.106932 4.489038 6.829401 6.731327 7.329796 8.097160 8.589618 5.496283 9.824416 4.170683 3.827722 2.662519 2.713613 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6.041730 5.171421 6.792579 6.561018 4.304872 2.182735 1.104427 3.492251 2.183191 3.923998 2.994812 4.629664 4.263502 3.116248 4.630627 6.434731 6.523110 5.067391 5.360402 7.861216 6.803304 6.945404 7.336235 4.908030 2.477918 0.000000 2.697160 5.876910 3.938787 2.755387 4.704555 3.849876 6.157572 4.412125 6.527765 5.942216 4.608109 2.168210 1.105640 2.796458 2.173515 3.331975 3.544857 4.087043 4.849386 2.764466 4.400067 6.574266 6.849326 4.233240 4.306721 7.615983 6.517672 6.365746 6.526259 4.865108 3.085192 1.799328 0.000000 2.632479 6.115040 4.752272 2.763990 5.585094 4.931189 6.817994 4.794475 6.725065 6.206239 4.912677 2.163788 2.799949 1.104962 3.339310 2.176218 4.006213 4.095413 6.117138 4.151309 5.822833 7.538725 7.402389 4.048176 4.778725 7.792974 6.322061 6.967815 6.431463 4.636326 3.095230 3.813818 2.609081 0.000000 2.699183 5.705630 4.429808 3.448148 5.940546 5.742196 7.130497 5.711735 7.111608 6.959218 4.841117 2.178605 3.494110 1.105131 3.926042 2.187568 3.850124 4.633287 6.431625 5.066937 6.756539 8.007792 7.468363 4.812780 5.988715 8.150928 6.496618 7.850434 7.198993 4.534018 2.504677 4.335829 3.811636 1.791991 0.000000 4.664091 7.695932 5.183366 2.112627 6.829607 6.137220 8.354783 6.870294 8.911395 8.386528 6.655179 3.473337 2.179305 3.927407 1.105363 3.398233 5.318733 2.642505 6.693571 5.031613 6.518619 8.697912 8.943697 6.713122 6.709268 9.996393 8.902692 8.730747 9.002847 7.061191 3.825748 2.529022 2.486442 4.149311 4.968284 0.000000 4.211865 7.047074 4.392128 2.162069 6.784109 6.458727 8.328088 7.235908 8.948930 8.699185 6.243287 2.801325 2.188396 3.366707 1.123343 2.758011 4.746245 2.782954 6.628287 5.405511 7.038705 8.834412 8.723345 6.889047 7.323390 10.044206 8.769453 9.200449 9.329254 6.663868 2.646943 2.486803 3.098671 4.046223 4.173269 1.793214 0.000000 4.180293 7.258492 5.140999 2.161692 7.427170 7.158302 8.834265 7.479630 9.102268 8.887527 6.481095 2.805458 3.372609 2.190397 2.760404 1.123694 5.108754 2.779302 7.608253 6.230163 8.005112 9.578172 9.172374 6.784295 7.612506 10.187799 8.636210 9.630449 9.270279 6.510968 2.669361 4.176830 4.045250 3.101109 2.492830 3.758692 2.590487 0.000000 4.607175 7.998856 6.194668 2.111601 7.831835 7.280301 9.150165 7.271163 9.148802 8.690233 7.004403 3.469966 3.925096 2.178995 3.397892 1.105363 5.829573 2.642494 8.205417 6.386967 8.122232 9.884743 9.635597 6.525734 7.202910 10.218234 8.676506 9.443630 8.891628 6.813952 3.843998 4.964655 4.137264 2.485045 2.532857 4.211466 3.758074 1.793282 0.000000 3.738473 0.995755 2.290535 7.605650 2.844605 4.230016 3.507805 5.144781 4.569876 5.537051 2.000472 4.761902 5.432171 5.967586 6.749018 7.176089 2.411402 8.953748 2.657150 4.371754 4.892121 4.260799 3.047210 4.970258 6.133668 5.300184 4.339273 6.106115 6.373742 2.847517 4.519282 4.935153 5.841825 6.351816 5.900311 7.409262 6.676923 7.137481 8.067884 0.000000 6.238064 9.718488 7.520009 2.120780 9.210311 8.454797 10.633588 8.618163 10.769614 10.134387 8.652141 4.909325 4.605563 4.086033 3.408620 2.688807 7.360700 1.104704 9.409935 7.428500 9.082381 11.199636 11.218185 8.094382 8.340185 11.859465 10.476602 10.707726 10.411484 8.644605 5.262359 5.522660 4.736663 4.225197 4.773507 3.644069 3.796790 3.123641 2.396958 9.646880 0.000000 6.112119 9.321579 6.846556 2.178219 9.049179 8.512484 10.554084 8.966854 10.929360 10.487543 8.430485 4.624841 4.251509 4.251909 2.799092 2.799091 6.987657 1.119848 9.061664 7.443480 9.125361 11.109978 11.021952 8.487491 8.850140 12.036215 10.652432 11.045180 10.923248 8.613802 4.636632 4.926748 4.757312 4.764101 4.930471 3.066844 2.659089 2.655638 3.069696 9.075254 1.799415 0.000000 6.255917 9.614487 7.188737 2.120816 8.864974 8.059830 10.351567 8.476213 10.684029 10.024009 8.534342 4.910579 4.085095 4.607089 2.690626 3.407814 7.194917 1.104643 8.887390 6.971602 8.515223 10.773112 10.972156 8.158048 8.161981 11.778151 10.556185 10.446506 10.450587 8.728193 5.257618 4.770373 4.217567 4.746535 5.526328 2.398291 3.129846 3.794262 3.642898 9.420611 1.787117 1.799256 0.000000 0.8311351 0.1845650 0.1682412 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 223 223 223 223 223 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 62581 LenC2= 11089 LenP2D= 35191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.84D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 223 223 223 223 223 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -827.396094757682 -827.545575158125 -0.149480400443 -827.718730985725 -0.173155827600 -826.706259032206 1.012471953519 -827.695029038787 -0.988770006581 -827.818052314762 -0.123023275975 -827.818623030140 -0.000570715378 -827.818858037225 -0.000235007085 -827.818890168199 -0.000032130974 -827.819058445176 -0.000168276977 -827.819058812605 -0.000000367429 -827.819058771424 0.000000041181 -827.819059049664 -0.000000278240 -827.819059079063 -0.000000029399 -827.819059080005 -0.000000000942 -827.819059080088 -0.000000000084 -827.819059080097 -0.000000000008 -827.819059080 17 8.241911493411e+02 -4.815036902993e+03 1.720867166703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206071. IVT= 180096 IEndB= 180096 NGot= 402653184 MDV= 49610194 LenX= 49610194 LenY= 49556853 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.31167068e-01 -4.37169982e-01 3.99647856e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002252819 -0.013507334 -0.010783284 0.017605025 0.021490917 -0.016435338 -0.011324935 0.061801369 0.030942428 -0.010959243 0.013957316 -0.001312016 0.000543976 0.001490956 0.004280724 -0.004578633 0.000163759 0.007925129 0.007537109 0.006551700 -0.000556741 -0.005406920 -0.005749230 -0.000169114 0.005447142 -0.001581130 -0.003971333 0.001136449 -0.007317185 -0.002758298 -0.006873929 -0.005974996 0.000615061 0.002012866 -0.005352560 -0.003519490 -0.000353987 0.001428026 0.007958603 -0.003622479 -0.003075892 -0.003701195 0.001263869 -0.013468368 0.002751497 0.001374051 -0.014010299 0.001315930 0.021759076 -0.053366835 -0.026603394 0.010332231 -0.014134740 0.001649309 -0.002184096 -0.001823235 -0.004612586 0.000068297 0.000320012 0.000653467 0.001378797 -0.000686676 0.000071349 0.000126121 -0.001339572 0.001830434 -0.001045792 -0.000674415 0.001196829 0.000638501 0.000200624 -0.000305257 -0.000445455 -0.000507865 0.000929057 0.000786155 0.000287937 -0.000269065 -0.000627565 -0.000567064 -0.000402694 0.000685538 0.000971247 0.002263150 0.000060068 -0.001266784 -0.000769158 -0.005362039 0.004620644 0.011502972 -0.002977661 -0.002705893 0.001796179 -0.001288345 0.001462933 -0.001124727 -0.002921454 0.000911680 -0.003772705 -0.002512244 0.003552645 0.003273264 -0.000568382 0.002770009 0.000127793 0.000122990 0.001440014 -0.003445560 -0.003312777 0.004086626 -0.002977186 -0.002927194 0.005170050 0.001949562 0.000640045 0.002678959 0.002748038 -0.002153938 0.001573819 0.003214373 -0.000760370 -0.000416369 -0.002248455 -0.003293901 0.010151549 -0.001588775 -0.000269786 0.000443651 0.002331223 0.061801369 0.009833871 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -827.830621363670 -827.830662961084 -0.000041597413 -827.830662783886 0.000000177198 -827.830663167830 -0.000000383944 -827.830663174297 -0.000000006467 -827.830663183985 -0.000000009688 -827.830663185207 -0.000000001222 -827.830663185232 -0.000000000025 -827.830663185 8 8.236763682189e+02 -4.776608270421e+03 1.701913018489e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206071. IVT= 180096 IEndB= 180096 NGot= 402653184 MDV= 49610194 LenX= 49610194 LenY= 49556853 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= 26565 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 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 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13241 0.85922 0.95046 0.91220 1.00731 1.17273 1.23312 0.20240 0.34526 0.44897 1.13236 0.85945 0.94530 0.92187 1.23435 0.95844 1.24201 0.47579 0.22022 0.45631 1.13253 0.85916 0.97404 0.85915 1.27829 1.06749 1.03113 0.42128 0.26308 0.36709 1.15940 0.83090 0.83303 0.74014 0.94027 1.16112 0.90881 0.10025 0.32936 0.05044 1.17437 0.81407 0.72347 0.59930 0.86208 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1.17429 0.81432 0.73505 0.68322 0.79443 0.93594 0.94599 0.08937 0.21834 0.22612 0.51591 0.26928 0.51684 0.26800 0.51335 0.29089 0.51382 0.28858 0.51111 0.25394 0.51446 0.27332 0.51525 0.28857 0.51496 0.28527 0.51582 0.27120 0.51371 0.29908 0.51537 0.28456 0.51590 0.21828 0.51231 0.25452 0.51150 0.25630 0.50969 0.27523 0.50994 0.26620 0.51178 0.27643 0.51593 0.26238 0.50938 0.30845 0.50964 0.31187 0.51629 0.26106 0.47808 0.16815 0.51312 0.26168 0.50864 0.30229 0.51317 0.26094 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.264091 -0.446093 -0.253245 -0.053715 -0.077807 -0.431368 -0.420150 -0.405059 -0.420986 -0.382576 -0.257602 0.037250 -0.418037 -0.436800 -0.402240 -0.394570 0.196574 -0.617074 0.214818 0.215168 0.195768 0.197600 0.234949 0.212217 0.196180 0.199776 0.212975 0.187208 0.200063 0.265827 0.233171 0.232204 0.215078 0.223862 0.211797 0.221693 0.182174 0.178488 0.222644 0.353763 0.225201 0.189073 0.225896 0.00000 -1.05255467e+00 -6.20322049e-01 3.54590740e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6753 -1.5767 0.9013 3.2335 -101.2514 -117.6092 -109.0848 -4.8111 5.7486 2.6488 8.0637 -8.2941 0.2303 -4.8111 5.7486 2.6488 -66.4101 15.1209 5.1240 4.6743 -3.7094 12.9050 -13.1977 -1.0366 1.0742 7.3266 -6844.6875 -1211.2917 -626.8627 20.1900 -4.3220 56.8682 64.9507 -42.3285 68.0758 -1416.7025 -1265.0202 -317.8122 64.5731 14.8769 3.1230 0 -827.8306632 8.188E-9 3.394E-6 5.9951988,-6.1664349,0.1712361,-3.5769391,4.2739551,1.9693349 C01 [X(C14H25N1O3)] -1.0525547 -0.620322 0.3545907 @ -0.000007790 -0.000000089 0.000002316 -0.000000703 0.000008183 -0.000003323 -0.000001054 -0.000002427 -0.000000886 -0.000003149 0.000003750 0.000002872 -0.000008226 0.000002814 0.000000888 -0.000000500 -0.000000218 -0.000003572 0.000001213 -0.000001228 -0.000002848 0.000002577 0.000005296 -0.000003697 0.000001174 0.000002913 -0.000004524 0.000008232 0.000003950 -0.000006037 -0.000002141 -0.000008681 -0.000000792 0.000009097 -0.000004259 0.000001143 -0.000000236 -0.000000059 -0.000000912 -0.000003211 -0.000001173 0.000001378 -0.000001056 -0.000009310 0.000004411 -0.000000744 -0.000006174 0.000009771 -0.000002773 0.000005079 0.000001216 0.000004867 -0.000004138 0.000003713 0.000000368 0.000001326 -0.000002180 0.000000963 -0.000000024 -0.000001137 0.000001494 0.000001529 -0.000001674 0.000001092 0.000002448 -0.000004319 -0.000001411 0.000003075 -0.000003670 -0.000000109 0.000001969 0.000000742 0.000002852 0.000000760 -0.000002023 0.000000542 0.000003539 -0.000005021 -0.000000341 0.000003198 -0.000004693 0.000003042 0.000003782 -0.000004431 0.000001091 0.000002247 -0.000004188 -0.000002184 0.000002115 -0.000002754 -0.000001868 -0.000000014 0.000000688 0.000001073 -0.000000032 0.000001408 0.000001437 -0.000001709 0.000001571 -0.000000680 -0.000001619 0.000002665 -0.000001769 -0.000000663 0.000001367 0.000001762 -0.000001695 0.000003499 0.000000788 -0.000000619 0.000002276 -0.000001903 -0.000000908 0.000001369 -0.000000240 -0.000002513 0.000004117 -0.000002218 0.000001769 -0.000001131 0.000000047 -0.000004326 0.000004698 -0.000000668 -0.000003708 0.000006125 0.000001266 -0.000004157 0.000005580 230.15469999999988 AuxInfo=1/0/N:18,10,8,9,6,7,13,14,15,16,5,12,11,17,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:14.3,17.1/rA:43OOO1NCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s2s5;s1;s12;s12;s4s13;s4s14;s1s3s11;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000297097 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C14H25NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.15469999999988 0 1 AuxInfo=1/0/N:18,10,8,9,6,7,13,14,15,16,5,12,11,17,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:14.3,17.1/rA:43OOO1NCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s2s5;s1;s12;s12;s4s13;s4s14;s1s3s11;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3042.inp" -scrdir="/scratch/" chk=000297097-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 000297097 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000393 0.000083 0.091854 0.026351 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.005607e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1423.1882229078 230 532 230 70 70 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.15469999999988 AuxInfo=1/0/N:18,10,8,9,6,7,13,14,15,16,5,12,11,17,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:14.3,17.1/rA:43OOO1NCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s2s5;s1;s12;s12;s4s13;s4s14;s1s3s11;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.574413 0.000000 2.336475 2.784501 0.000000 4.264897 7.708131 5.462104 0.000000 3.319880 2.496464 3.276998 7.156949 0.000000 3.262089 3.895374 3.951380 6.486336 1.554847 0.000000 4.663362 2.939043 4.634383 8.618882 1.554177 2.549762 0.000000 3.693341 4.554963 5.011729 6.828590 2.586698 1.548702 2.987810 0.000000 4.978738 3.769995 5.568752 8.884537 2.584479 2.982701 1.548115 2.554829 0.000000 4.948354 4.816066 5.985671 8.355475 3.021276 2.556136 2.560098 1.547879 1.547560 0.000000 2.428799 1.468966 2.450489 6.634609 1.564424 2.612981 2.554508 3.244441 3.198779 3.831205 0.000000 1.508451 4.815572 2.796446 2.910170 4.634152 4.412073 6.073601 4.918000 6.455203 6.300941 3.830948 0.000000 2.500423 5.605915 3.303512 2.492220 4.859392 4.335080 6.384314 5.063939 6.904130 6.543670 4.518507 1.536603 0.000000 2.436822 5.853895 4.220342 2.493687 5.697729 5.296077 7.010853 5.394329 7.090786 6.781618 4.825478 1.531271 2.532799 0.000000 3.851626 6.997468 4.505564 1.482198 6.396898 5.840645 7.926840 6.502442 8.430949 8.013619 5.997282 2.511567 1.544368 2.931834 0.000000 3.813268 7.193708 5.196685 1.481759 7.035589 6.562740 8.424486 6.753909 8.579883 8.202282 6.226073 2.510164 2.931875 1.545140 2.451643 0.000000 1.381881 2.423427 1.259149 5.312230 2.556191 3.091629 3.918789 3.910313 4.595259 4.915527 1.529672 2.466662 3.196036 3.692159 4.594581 4.943490 0.000000 5.720927 9.112555 6.752064 1.475998 8.594409 7.898628 10.071331 8.246270 10.351624 9.781796 8.083796 4.316282 3.818724 3.819787 2.456712 2.455850 6.721653 0.000000 3.742424 2.699001 3.024992 7.306619 1.111024 2.178180 2.176834 3.523739 3.521109 3.982648 2.151629 4.843582 4.870377 6.105080 6.349602 7.311094 2.739902 8.686294 0.000000 2.645016 4.195267 3.487518 5.438955 2.207931 1.106472 3.520545 2.190170 3.997243 3.515203 2.830874 3.533336 3.267132 4.473172 4.752493 5.623049 2.715782 6.832049 2.556343 0.000000 4.271941 4.652274 4.688719 7.135742 2.163841 1.109400 2.809793 2.173992 3.372694 2.817690 3.534116 5.288987 4.955755 6.222396 6.394756 7.388602 4.014962 8.484469 2.421983 1.776344 0.000000 5.452991 3.860764 5.293400 9.174820 2.170691 2.826592 1.109569 3.397251 2.177357 2.837441 3.493127 6.779725 6.872918 7.779878 8.398278 9.132626 4.702433 10.596517 2.423461 3.837088 2.632155 0.000000 5.068290 2.482762 4.678316 9.180673 2.182172 3.503699 1.105065 3.987039 2.192990 3.518766 2.697007 6.474860 6.925102 7.462852 8.447826 8.881388 4.124596 10.630935 2.535178 4.358345 3.816071 1.785290 0.000000 3.087774 4.306940 4.749521 6.358879 2.891419 2.188270 3.420909 1.108181 2.855494 2.187022 2.972600 4.353418 4.792057 4.638049 6.191609 6.076374 3.533510 7.796936 3.907789 2.513143 3.092413 4.095767 4.242449 0.000000 4.224179 5.602742 5.726910 6.685420 3.534485 2.183375 3.986291 1.107526 3.514558 2.190852 4.236049 5.221146 5.148732 5.540641 6.463956 6.768763 4.665186 8.028120 4.340222 2.512896 2.486392 4.213196 5.030646 1.774028 0.000000 6.069090 4.498839 6.544937 9.987667 3.532221 3.981476 2.182473 3.515239 1.107209 2.191620 4.175499 7.553127 8.003084 8.172161 9.532634 9.670784 5.629032 11.453610 4.337488 5.038019 4.187187 2.484252 2.531464 3.866374 4.355773 0.000000 4.623158 3.414150 5.371688 8.643485 2.893211 3.418975 2.189562 2.853170 1.108864 2.183429 2.923834 6.125013 6.807786 6.631836 8.301023 8.162541 4.323778 10.115965 3.909842 4.264571 4.077419 3.095540 2.503199 2.707974 3.863643 1.771676 0.000000 5.709937 5.484472 6.556120 8.918518 3.422616 2.834471 2.840139 2.179175 2.178791 1.110203 4.550369 6.993709 7.028491 7.566459 8.484738 8.920575 5.594536 10.311185 4.179640 3.833570 2.642761 2.666648 3.849741 3.095043 2.491849 2.493939 3.092483 0.000000 5.519426 5.570139 6.814617 8.766093 4.029677 3.517701 3.521224 2.192979 2.194208 1.107486 4.607589 6.845017 7.183200 7.103728 8.595514 8.530430 5.666464 10.169907 5.041477 4.358289 3.829301 3.847030 4.361768 2.503544 2.540233 2.542356 2.499037 1.780544 0.000000 2.516799 2.061720 3.282722 6.739471 2.213364 2.908531 2.818565 2.976140 2.890333 3.472405 1.100422 4.006803 4.889484 4.674451 6.334356 6.176524 2.165064 8.204873 3.084519 3.204991 3.930423 3.867502 3.024704 2.410780 3.982197 3.871314 2.300020 4.387946 4.028037 0.000000 2.118300 4.736744 2.474214 3.368517 5.037075 5.108352 6.465996 5.753440 6.991492 7.043245 4.057057 1.107833 2.178542 2.193628 2.817282 2.831958 2.580019 4.595418 5.099231 4.292129 5.974168 7.204130 6.699651 5.186311 6.174154 8.062330 6.608050 7.748542 7.636718 4.355692 0.000000 2.796850 5.261900 2.792772 3.444467 4.489467 4.141606 6.041730 5.171421 6.792580 6.561018 4.304872 2.182735 1.104427 3.492251 2.183190 3.923997 2.994813 4.629664 4.263502 3.116248 4.630627 6.434731 6.523111 5.067392 5.360402 7.861216 6.803303 6.945405 7.336236 4.908031 2.477918 0.000000 2.697160 5.876910 3.938788 2.755387 4.704555 3.849877 6.157573 4.412125 6.527766 5.942216 4.608109 2.168211 1.105641 2.796458 2.173515 3.331974 3.544858 4.087043 4.849387 2.764466 4.400067 6.574266 6.849327 4.233241 4.306721 7.615984 6.517672 6.365746 6.526260 4.865109 3.085193 1.799329 0.000000 2.632478 6.115040 4.752271 2.763989 5.585094 4.931189 6.817994 4.794475 6.725065 6.206239 4.912677 2.163787 2.799948 1.104962 3.339309 2.176217 4.006213 4.095413 6.117138 4.151309 5.822833 7.538726 7.402389 4.048176 4.778725 7.792974 6.322061 6.967815 6.431463 4.636327 3.095229 3.813818 2.609081 0.000000 2.699182 5.705630 4.429807 3.448148 5.940545 5.742196 7.130497 5.711735 7.111608 6.959218 4.841118 2.178605 3.494110 1.105131 3.926042 2.187568 3.850124 4.633287 6.431624 5.066937 6.756539 8.007792 7.468363 4.812780 5.988715 8.150928 6.496618 7.850435 7.198993 4.534019 2.504676 4.335828 3.811636 1.791992 0.000000 4.664091 7.695932 5.183366 2.112627 6.829607 6.137221 8.354784 6.870295 8.911395 8.386529 6.655179 3.473338 2.179305 3.927407 1.105362 3.398233 5.318733 2.642505 6.693572 5.031613 6.518620 8.697912 8.943698 6.713122 6.709269 9.996393 8.902692 8.730748 9.002848 7.061192 3.825748 2.529023 2.486442 4.149310 4.968284 0.000000 4.211864 7.047074 4.392128 2.162070 6.784108 6.458728 8.328088 7.235908 8.948930 8.699185 6.243287 2.801325 2.188396 3.366706 1.123343 2.758011 4.746245 2.782955 6.628287 5.405511 7.038706 8.834413 8.723345 6.889047 7.323391 10.044206 8.769453 9.200449 9.329254 6.663868 2.646943 2.486803 3.098671 4.046223 4.173268 1.793214 0.000000 4.180293 7.258492 5.140999 2.161693 7.427170 7.158302 8.834265 7.479630 9.102268 8.887527 6.481095 2.805458 3.372609 2.190397 2.760404 1.123694 5.108754 2.779302 7.608253 6.230162 8.005112 9.578173 9.172375 6.784296 7.612506 10.187800 8.636210 9.630450 9.270279 6.510969 2.669361 4.176830 4.045250 3.101109 2.492830 3.758692 2.590487 0.000000 4.607175 7.998856 6.194668 2.111601 7.831835 7.280302 9.150166 7.271163 9.148803 8.690233 7.004403 3.469967 3.925096 2.178996 3.397893 1.105364 5.829574 2.642494 8.205417 6.386966 8.122232 9.884744 9.635597 6.525734 7.202911 10.218234 8.676506 9.443631 8.891629 6.813953 3.843998 4.964655 4.137265 2.485045 2.532857 4.211466 3.758074 1.793282 0.000000 3.738473 0.995755 2.290535 7.605650 2.844605 4.230016 3.507805 5.144781 4.569877 5.537051 2.000472 4.761902 5.432172 5.967586 6.749018 7.176089 2.411401 8.953749 2.657150 4.371755 4.892121 4.260799 3.047210 4.970259 6.133668 5.300184 4.339273 6.106115 6.373743 2.847518 4.519282 4.935153 5.841826 6.351816 5.900311 7.409263 6.676923 7.137482 8.067884 0.000000 6.238063 9.718487 7.520008 2.120779 9.210310 8.454797 10.633588 8.618163 10.769614 10.134387 8.652141 4.909325 4.605563 4.086033 3.408620 2.688806 7.360700 1.104703 9.409935 7.428499 9.082381 11.199636 11.218184 8.094382 8.340186 11.859465 10.476602 10.707726 10.411484 8.644605 5.262358 5.522660 4.736663 4.225196 4.773506 3.644068 3.796789 3.123640 2.396958 9.646879 0.000000 6.112119 9.321578 6.846555 2.178219 9.049179 8.512484 10.554084 8.966854 10.929359 10.487542 8.430485 4.624841 4.251509 4.251909 2.799093 2.799090 6.987657 1.119848 9.061663 7.443479 9.125361 11.109978 11.021952 8.487491 8.850140 12.036214 10.652432 11.045180 10.923248 8.613802 4.636631 4.926748 4.757311 4.764100 4.930471 3.066844 2.659089 2.655637 3.069696 9.075254 1.799415 0.000000 6.255916 9.614487 7.188737 2.120816 8.864973 8.059830 10.351567 8.476212 10.684029 10.024009 8.534342 4.910579 4.085095 4.607089 2.690626 3.407814 7.194917 1.104644 8.887390 6.971602 8.515223 10.773112 10.972156 8.158047 8.161981 11.778151 10.556184 10.446507 10.450587 8.728194 5.257618 4.770372 4.217566 4.746535 5.526328 2.398290 3.129846 3.794262 3.642899 9.420611 1.787117 1.799257 0.000000 C14H25NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.15469999999988 AuxInfo=1/0/N:18,10,8,9,6,7,13,14,15,16,5,12,11,17,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:14.3,17.1/rA:43OOO1NCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s2s5;s1;s12;s12;s4s13;s4s14;s1s3s11;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8311351 0.1845650 0.1682412 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= 62581 LenC2= 11089 LenP2D= 35191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.84D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 223 223 223 223 223 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -827.413764795113 -827.554589305422 -0.140824510309 -827.671334165325 -0.116744859903 -826.598367589972 1.072966575353 -827.711479242889 -1.113111652917 -827.823527901637 -0.112048658747 -827.829888509840 -0.006360608204 -827.830531088829 -0.000642578989 -827.830622301094 -0.000091212265 -827.830626955770 -0.000004654676 -827.830608366299 0.000018589472 -827.830608366504 -0.000000000206 -827.830608599071 -0.000000232567 -827.830608749008 -0.000000149937 -827.830608790998 -0.000000041990 -827.830608791266 -0.000000000267 -827.830608791340 -0.000000000074 -827.830608791353 -0.000000000013 -827.830608791 18 8.236766605402e+02 -4.776608406255e+03 1.701912914015e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206459. IVT= 180484 IEndB= 180484 NGot= 402653184 MDV= 49609806 LenX= 49609806 LenY= 49556465 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= 26565 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359038488. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 1.59D+02 4.17D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 5.99D+01 2.39D+00. 129 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 6.24D-02 2.34D-02. 129 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 2.57D-05 3.05D-04. 58 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 1.71D-09 2.42D-06. 3 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 7.51D-14 2.47D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 577 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.556 -4.880 151.302 -1.253 -4.287 139.252 266.225 -5.842 265.335 -1.502 -17.445 243.331 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3244.700S 2018-04-21T20:22:37.000+02:00 -18.81242 -18.76812 -18.75561 -13.99429 -10.03102 -9.96436 -9.95856 -9.92740 -9.92684 -9.91505 -9.90414 -9.90249 -9.90143 -9.88878 -9.88476 -9.88377 -9.88278 -9.88155 -1.01460 -0.94155 -0.92045 -0.84840 -0.75166 -0.73831 -0.69144 -0.68699 -0.66077 -0.64678 -0.62016 -0.57763 -0.56865 -0.54060 -0.53589 -0.51456 -0.50629 -0.47994 -0.47387 -0.44381 -0.43423 -0.42113 -0.41881 -0.41345 -0.40665 -0.39254 -0.39042 -0.38262 -0.37942 -0.37509 -0.36104 -0.35995 -0.35523 -0.33558 -0.32810 -0.32532 -0.32406 -0.31949 -0.31503 -0.31355 -0.30288 -0.29714 -0.29113 -0.28834 -0.28345 -0.26626 -0.25998 -0.25271 -0.25078 -0.23720 -0.21483 -0.16916 -0.05440 0.03718 0.05641 0.07522 0.08280 0.08802 0.09445 0.10086 0.10180 0.10743 0.11072 0.11408 0.12049 0.12523 0.13607 0.13905 0.14435 0.14705 0.15078 0.15543 0.15674 0.16337 0.16598 0.17474 0.17775 0.18053 0.18490 0.18832 0.19221 0.19397 0.19715 0.20151 0.20333 0.21057 0.21493 0.21599 0.22135 0.22189 0.22621 0.23254 0.24553 0.24972 0.25348 0.26103 0.26785 0.28021 0.29170 0.29313 0.30198 0.30489 0.31233 0.31828 0.32736 0.33271 0.33591 0.34228 0.34288 0.35507 0.36233 0.37071 0.37795 0.39214 0.39590 0.40780 0.41447 0.42280 0.43310 0.44489 0.44643 0.45670 0.46349 0.47233 0.48198 0.48563 0.48964 0.49620 0.50258 0.51869 0.52851 0.53663 0.54258 0.56306 0.57745 0.60494 0.62940 0.65203 0.67376 0.70903 0.73870 0.75127 0.75698 0.77383 0.80379 0.81700 0.83277 0.84228 0.86121 0.87843 0.89006 0.89426 0.91311 0.93306 0.93811 0.94699 0.95596 0.96075 0.96919 0.98380 1.00949 1.01879 1.03517 1.04317 1.05479 1.06546 1.06881 1.10070 1.11232 1.11681 1.12836 1.13382 1.14465 1.14902 1.16145 1.16866 1.18937 1.19724 1.20973 1.21484 1.22536 1.24194 1.25950 1.30549 1.33511 1.37271 1.42306 1.43683 1.45247 1.49494 1.53891 1.68941 1.73104 1.79914 22.40479 22.46731 22.49770 22.55662 22.57945 22.60018 22.60569 22.62139 22.64845 22.65341 22.67889 22.68332 22.68837 22.69616 31.53047 41.52503 41.52883 41.55540 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.264107 -0.446100 -0.253283 -0.053820 -0.077115 -0.431143 -0.420387 -0.405471 -0.420927 -0.382481 -0.257956 0.037029 -0.417962 -0.436503 -0.402068 -0.394666 0.196694 -0.617055 0.214725 0.215087 0.195711 0.197620 0.234943 0.212294 0.196229 0.199766 0.212948 0.187209 0.200054 0.265888 0.233186 0.232161 0.215065 0.223780 0.211753 0.221656 0.182158 0.178471 0.222670 0.353759 0.225207 0.189083 0.225897 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 O O O N C C C C C C C C C C C C C C -0.264107 -0.092341 -0.253283 -0.053820 0.137610 -0.020345 0.012175 0.003053 -0.008213 0.004783 0.007932 0.270215 0.029264 -0.000970 0.001745 0.006475 0.196694 0.023133 0.00000 1.04540875e+00 -6.84444583e-01 -2.39560197e-01 2.01556483e+02 -4.88022669e+00 1.51301758e+02 -1.25302482e+00 -4.28738769e+00 1.39252241e+02 -25.1778 -11.0870 -6.7999 0.0009 0.0010 0.0011 11.1805 24.3514 36.9747 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.2795 23.9541 36.8013 63.5042 67.3128 109.8122 121.3881 151.5186 182.4947 210.9626 225.9923 231.5317 244.3616 266.3193 289.2712 310.4543 320.6373 346.2938 365.1390 374.3060 392.9416 401.8754 439.9425 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