Gaussian 09 GINC-KIMIK2029 CBGUSER 000208728 EM64L-G09RevD.01 9-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 198.15589999999992 0 1 AuxInfo=1/0/N:14,15,16,9,10,13,11,12,7,8,4,6,5,3,2,1/E:(1,2,3)(4,5)(7,8)(9,10)/CRV:12.3,16.1/rA:43O1NCCCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s2s3;s2;s2;s3;s3;s7;s8;s11s12;s5;s5;s5;s4;s4;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7621.inp" -scrdir="/scratch/" chk=000208728.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 000208728 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 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 1 1 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 1.0078250 1.0078250 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 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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 6 6 7 8 4 6 9 10 5 17 18 14 15 16 11 19 20 12 21 22 23 24 25 26 27 28 13 29 30 13 31 32 33 34 35 36 37 38 39 40 41 42 43 1.227 1.4101 1.4948 1.4843 1.5441 1.5528 1.5438 1.5361 1.5557 1.1102 1.1125 1.5393 1.5502 1.5342 1.5371 1.1111 1.1168 1.5396 1.116 1.1139 1.0948 1.0973 1.0955 1.0928 1.1028 1.0974 1.5342 1.1055 1.1084 1.5336 1.1168 1.1038 1.106 1.1069 1.0931 1.0944 1.1003 1.0931 1.0937 1.0949 1.099 1.101 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 4 4 4 6 6 9 3 3 3 5 5 17 4 4 4 14 14 15 1 1 2 2 2 2 11 11 19 2 2 2 12 12 21 3 3 3 23 23 24 3 3 3 26 26 27 7 7 7 13 13 29 8 8 8 13 13 31 11 11 11 12 12 33 5 5 5 35 35 36 5 5 5 38 38 39 5 5 5 41 41 42 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 7 8 8 6 9 10 9 10 10 5 17 18 17 18 18 14 15 16 15 16 16 2 3 3 11 19 20 19 20 20 12 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 13 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 117.2693 124.8095 112.6346 112.9817 108.9833 111.8056 108.1651 106.9202 107.7949 120.8048 107.0852 107.8201 107.2221 107.8562 105.0019 111.5095 106.6481 112.482 108.1069 109.388 108.5387 117.4871 120.327 121.6699 112.0985 107.4618 109.0178 110.6805 110.0988 107.3283 111.6331 110.3032 107.7099 110.0121 110.114 106.9334 112.7093 111.0645 111.0663 107.1736 107.4713 107.0847 111.6854 111.0178 111.3928 108.0889 108.4006 106.0248 111.26 109.6137 109.4543 110.3886 110.0531 105.9284 111.0023 109.2188 110.0427 109.3206 110.612 106.5304 110.6272 110.0377 109.9542 110.044 110.0116 106.0677 111.962 111.3385 111.0746 107.6449 107.5618 107.026 111.837 111.6614 110.9846 107.8798 107.1301 107.1053 111.9364 111.7121 111.4494 107.5589 106.4976 107.4022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 6 6 6 9 9 9 10 10 10 4 4 9 9 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 9 9 9 3 3 3 17 17 17 18 18 18 4 4 4 15 15 15 16 16 16 4 4 4 14 14 14 16 16 16 4 4 4 14 14 14 15 15 15 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 1 3 1 3 11 19 20 11 19 20 12 21 22 12 21 22 5 17 18 5 17 18 5 17 18 1 2 1 2 1 2 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 14 15 16 14 15 16 14 15 16 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 13 29 30 13 29 30 13 29 30 13 31 32 13 31 32 13 31 32 12 33 34 12 33 34 12 33 34 11 33 34 11 33 34 11 33 34 -6.4744 -178.2566 -158.8144 29.4034 -101.0849 137.0925 21.0724 54.5242 -67.2985 176.6815 98.131 -24.5028 -140.8717 -55.3134 -177.9473 65.6838 -60.8667 176.1852 63.6501 178.8683 55.9201 -56.615 59.8084 -63.1397 -175.6749 117.203 -71.2446 -122.0652 49.4872 -6.2158 165.3366 53.5995 173.8771 -67.0626 -69.5908 50.6868 169.7472 175.1314 -64.591 54.4694 57.5109 -63.2023 178.8846 -178.3459 60.9409 -56.9721 -62.2498 177.037 59.1239 -72.2153 169.9761 51.1009 50.6676 -67.141 173.9838 163.2849 45.4764 -73.3989 -51.9957 -172.5545 68.2735 64.9309 -55.6279 -174.7999 -177.0546 62.3865 -56.7855 -62.2023 58.7979 178.2236 177.7703 -61.2295 58.1962 59.2135 -179.7863 -60.3606 -68.7825 51.9105 172.0639 55.7108 176.4037 -63.4428 173.4549 -65.8522 54.3013 -53.5386 -175.9166 68.3075 66.4239 -55.9541 -171.7299 -175.0776 62.5443 -53.2315 55.4153 -65.1917 178.1982 178.2156 57.6085 -59.0016 -64.1718 175.2212 58.611 53.7433 175.553 -67.97 175.6725 -62.5177 53.9593 -67.7543 54.0555 170.5325 -54.6219 -176.428 67.0576 65.9249 -55.8812 -172.3956 -177.0752 61.1187 -55.3957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 11325 NPrTT= 55695 LenC2= 10786 LenP2D= 35530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.97D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00229 0.00231 0.00250 0.00305 0.00320 0.00484 0.00493 0.00530 0.00635 0.01035 0.01610 0.02117 0.02531 0.02638 0.03306 0.03947 0.04178 0.04269 0.04319 0.04492 0.04713 0.04865 0.04931 0.05026 0.05245 0.05304 0.05307 0.05345 0.05388 0.05428 0.05456 0.05505 0.05538 0.05557 0.05642 0.05662 0.05828 0.05878 0.06219 0.06426 0.06786 0.07158 0.07944 0.08003 0.08030 0.08172 0.09115 0.09194 0.09342 0.10141 0.12007 0.12245 0.13441 0.14678 0.15090 0.15391 0.15691 0.15779 0.15900 0.15914 0.15992 0.15998 0.16000 0.16000 0.16001 0.16003 0.16008 0.16028 0.16056 0.16123 0.16228 0.16800 0.16961 0.21471 0.22628 0.24754 0.26277 0.27127 0.27296 0.27535 0.27879 0.28084 0.28239 0.28302 0.28457 0.28757 0.28976 0.29234 0.29779 0.31743 0.31948 0.32104 0.32170 0.32250 0.32462 0.32566 0.32720 0.32786 0.32922 0.33011 0.33089 0.33181 0.33272 0.33431 0.33628 0.33741 0.33772 0.33979 0.33995 0.34159 0.34228 0.34281 0.34338 0.34369 0.34424 0.34459 0.34470 0.34750 0.40634 0.46453 0.54509 0.78456 RFO step: Lambda=-9.76083188D-07. 1 2 3 0.00168013 0.00000153 0.00000000 0.00000164 0.00000138 0.00000138 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 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 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 2.41272 2.64549 2.81156 2.79527 2.97403 2.96846 2.95895 2.93605 2.97220 2.10031 2.09111 2.93847 2.94470 2.93080 2.91955 2.09999 2.07996 2.92701 2.06993 2.10203 2.08476 2.08870 2.09015 2.08950 2.07813 2.08605 2.92290 2.09177 2.09296 2.92282 2.09432 2.09263 2.09059 2.09795 2.09219 2.09188 2.08130 2.09254 2.09258 2.09052 2.08483 2.09142 2.09181 2.06155 2.26273 1.95891 1.99599 1.89030 1.94229 1.91826 1.86516 1.84614 2.14385 1.84830 1.89176 1.86443 1.85509 1.83962 1.96205 1.85089 1.96996 1.87233 1.91069 1.89327 2.07347 2.08053 2.12885 1.93631 1.89185 1.87345 1.91433 1.95144 1.89479 1.94235 1.93480 1.89064 1.92392 1.89873 1.87134 1.99079 1.92818 1.90388 1.88540 1.87143 1.88038 1.91254 1.95515 1.92448 1.91180 1.89833 1.86023 1.93738 1.90409 1.90020 1.92937 1.91914 1.87226 1.93666 1.90228 1.90293 1.91444 1.93114 1.87511 1.92715 1.93228 1.90540 1.92839 1.90449 1.86479 1.93820 1.91761 1.96199 1.88005 1.88535 1.87776 1.94061 1.94169 1.93188 1.88326 1.88222 1.88178 1.95641 1.94073 1.91922 1.87870 1.88515 1.88102 -0.00564 -3.11947 3.13614 0.02232 -2.12363 2.05667 0.01314 1.01780 -1.08509 -3.12861 2.12799 -0.01995 -2.06864 -1.01342 3.12182 1.07314 -1.16267 2.97694 1.01014 2.97508 0.83151 -1.13529 0.95289 -1.19069 3.12570 2.09110 -1.07837 -2.06186 1.05186 -0.06647 3.04724 0.87132 2.99895 -1.22039 -1.32056 0.80707 2.87092 2.95511 -1.20044 0.86341 0.84812 -1.27746 2.93710 3.03850 0.91292 -1.15570 -1.20107 2.95654 0.88792 -1.36086 2.88145 0.81088 0.77531 -1.26556 2.94705 2.73314 0.69227 -1.37831 -0.91684 -2.99498 1.19771 1.11120 -0.96694 -3.05744 -3.12093 1.08411 -1.00638 -1.11349 0.98611 3.07798 3.06949 -1.11410 0.97777 1.00709 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0.00008 -0.00011 0.00001 0.00001 0.00001 -0.00014 0.00005 0.00005 -0.00007 -0.00013 0.00002 -0.00008 0.00060 -0.00021 -0.00039 -0.00039 0.00005 0.00006 0.00072 -0.00046 0.00006 0.00065 -0.00021 0.00006 -0.00014 -0.00036 -0.00008 0.00000 0.00001 0.00016 0.00003 0.00011 -0.00034 0.00084 -0.00078 -0.00009 0.00005 -0.00006 0.00024 -0.00046 0.00010 0.00014 -0.00011 -0.00007 0.00029 -0.00031 -0.00004 0.00026 0.00026 0.00006 -0.00039 -0.00017 0.00014 0.00011 0.00019 0.00014 -0.00042 -0.00006 -0.00020 0.00033 -0.00019 0.00059 -0.00021 0.00002 -0.00024 0.00003 0.00014 -0.00020 0.00023 0.00000 -0.00016 -0.00003 -0.00011 0.00007 0.00006 -0.00036 0.00012 0.00023 -0.00031 0.00022 -0.00008 0.00004 0.00013 0.00003 -0.00009 0.00009 -0.00010 0.00002 0.00000 0.00009 0.00044 -0.00040 -0.00008 -0.00026 0.00036 -0.00007 -0.00060 0.00078 -0.00212 -0.00074 -0.00048 0.00009 -0.00017 0.00079 0.00136 0.00110 0.00101 0.00153 0.00107 -0.00044 0.00008 -0.00038 0.00115 0.00106 0.00123 0.00045 0.00036 0.00053 0.00031 0.00022 0.00039 -0.00015 -0.00151 0.00018 -0.00118 0.00037 -0.00099 -0.00055 -0.00054 -0.00062 -0.00057 -0.00056 -0.00064 -0.00042 -0.00041 -0.00048 -0.00079 -0.00094 -0.00117 -0.00155 -0.00171 -0.00194 -0.00091 -0.00106 -0.00130 0.00130 0.00126 0.00158 0.00137 0.00132 0.00164 0.00105 0.00100 0.00132 -0.00102 -0.00101 -0.00114 -0.00099 -0.00098 -0.00111 -0.00131 -0.00130 -0.00143 -0.00130 -0.00128 -0.00118 -0.00133 -0.00130 -0.00120 -0.00129 -0.00127 -0.00117 0.00124 0.00093 0.00054 0.00144 0.00114 0.00075 0.00135 0.00105 0.00066 -0.00052 -0.00082 -0.00107 -0.00086 -0.00116 -0.00141 -0.00092 -0.00122 -0.00148 0.00016 0.00020 0.00022 -0.00021 -0.00018 -0.00016 -0.00010 -0.00006 -0.00005 -0.00014 -0.00062 -0.00026 0.00050 0.00002 0.00038 0.00040 -0.00008 0.00028 0.00020 0.00043 0.00029 0.00005 0.00028 0.00013 -0.00008 0.00015 0.00000 2.41274 2.64578 2.81145 2.79514 2.97452 2.96841 2.95864 2.93632 2.97248 2.10036 2.09110 2.93851 2.94479 2.93085 2.91975 2.09995 2.07983 2.92735 2.06977 2.10194 2.08473 2.08868 2.09014 2.08951 2.07806 2.08608 2.92310 2.09173 2.09296 2.92279 2.09428 2.09271 2.09048 2.09796 2.09220 2.09189 2.08116 2.09259 2.09263 2.09045 2.08471 2.09145 2.09173 2.06215 2.26252 1.95852 1.99560 1.89035 1.94235 1.91898 1.86470 1.84620 2.14450 1.84809 1.89182 1.86429 1.85473 1.83954 1.96205 1.85090 1.97012 1.87236 1.91080 1.89293 2.07431 2.07975 2.12876 1.93636 1.89179 1.87369 1.91387 1.95154 1.89493 1.94224 1.93474 1.89093 1.92361 1.89869 1.87160 1.99105 1.92824 1.90348 1.88523 1.87156 1.88048 1.91273 1.95529 1.92406 1.91174 1.89813 1.86056 1.93719 1.90468 1.89999 1.92939 1.91890 1.87229 1.93680 1.90208 1.90317 1.91444 1.93099 1.87508 1.92704 1.93235 1.90546 1.92803 1.90461 1.86502 1.93789 1.91782 1.96191 1.88009 1.88547 1.87779 1.94052 1.94179 1.93178 1.88327 1.88222 1.88186 1.95685 1.94033 1.91914 1.87844 1.88551 1.88095 -0.00624 -3.11868 3.13402 0.02158 -2.12411 2.05676 0.01297 1.01859 -1.08373 -3.12751 2.12899 -0.01843 -2.06756 -1.01387 3.12190 1.07276 -1.16151 2.97800 1.01138 2.97553 0.83187 -1.13476 0.95320 -1.19047 3.12609 2.09095 -1.07988 -2.06168 1.05068 -0.06610 3.04625 0.87076 2.99841 -1.22100 -1.32114 0.80651 2.87028 2.95469 -1.20084 0.86293 0.84733 -1.27840 2.93593 3.03695 0.91122 -1.15764 -1.20198 2.95547 0.88662 -1.35956 2.88271 0.81245 0.77668 -1.26424 2.94869 2.73419 0.69327 -1.37699 -0.91785 -2.99599 1.19657 1.11022 -0.96792 -3.05854 -3.12224 1.08281 -1.00782 -1.11479 0.98483 3.07681 3.06816 -1.11540 0.97657 1.00580 3.10542 -1.08579 -1.13049 0.97313 3.05473 1.06929 -3.11027 -1.02867 3.10708 -1.07249 1.00911 -0.97360 -3.10415 1.14076 1.11557 -1.01498 -3.05325 -3.06481 1.08783 -0.95044 0.96394 -1.14601 3.09523 3.11772 1.00778 -1.03417 -1.11807 3.05517 1.01322 0.93257 3.07337 -1.16129 3.04867 -1.09373 0.95480 -1.17062 0.97017 3.01870 -0.92448 -3.06780 1.16990 1.17816 -0.96516 -3.01065 -3.03948 1.10039 -0.94511 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000352 0.000044 0.008039 0.001680 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.336250e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 6 6 7 8 4 6 9 10 5 17 18 14 15 16 11 19 20 12 21 22 23 24 25 26 27 28 13 29 30 13 31 32 33 34 35 36 37 38 39 40 41 42 43 1.2768 1.3999 1.4878 1.4792 1.5738 1.5708 1.5658 1.5537 1.5728 1.1114 1.1066 1.555 1.5583 1.5509 1.545 1.1113 1.1007 1.5489 1.0954 1.1123 1.1032 1.1053 1.1061 1.1057 1.0997 1.1039 1.5467 1.1069 1.1075 1.5467 1.1083 1.1074 1.1063 1.1102 1.1071 1.107 1.1014 1.1073 1.1073 1.1063 1.1032 1.1067 1.1069 -DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 4 4 4 6 6 9 3 3 3 5 5 17 4 4 4 14 14 15 1 1 2 2 2 2 11 11 19 2 2 2 12 12 21 3 3 3 23 23 24 3 3 3 26 26 27 7 7 7 13 13 29 8 8 8 13 13 31 11 11 11 12 12 33 5 5 5 35 35 36 5 5 5 38 38 39 5 5 5 41 41 42 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 7 8 8 6 9 10 9 10 10 5 17 18 17 18 18 14 15 16 15 16 16 2 3 3 11 19 20 19 20 20 12 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 13 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 118.1179 129.645 112.2372 114.3617 108.3063 111.285 109.9082 106.8658 105.7759 122.8333 105.8999 108.39 106.8239 106.289 105.4027 112.4173 106.0482 112.8705 107.2766 109.4745 108.4761 118.8012 119.2056 121.9743 110.9425 108.3953 107.3409 109.6831 111.8092 108.5635 111.2884 110.8561 108.3258 110.2326 108.7891 107.2196 114.0639 110.4768 109.0841 108.0254 107.2248 107.7377 109.5807 112.0216 110.2644 109.5378 108.7661 106.5833 111.0037 109.0961 108.8732 110.5445 109.9589 107.2724 110.9626 108.9926 109.0301 109.6895 110.6464 107.436 110.4177 110.7113 109.1715 110.4886 109.1192 106.8448 111.0508 109.8708 112.4138 107.7189 108.0224 107.5877 111.1888 111.2508 110.6888 107.9026 107.8434 107.8179 112.0939 111.1956 109.9632 107.6417 108.0109 107.7747 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0004|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 6 6 6 9 9 9 10 10 10 4 4 9 9 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 9 9 9 3 3 3 17 17 17 18 18 18 4 4 4 15 15 15 16 16 16 4 4 4 14 14 14 16 16 16 4 4 4 14 14 14 15 15 15 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 1 3 1 3 11 19 20 11 19 20 12 21 22 12 21 22 5 17 18 5 17 18 5 17 18 1 2 1 2 1 2 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 14 15 16 14 15 16 14 15 16 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 13 29 30 13 29 30 13 29 30 13 31 32 13 31 32 13 31 32 12 33 34 12 33 34 12 33 34 11 33 34 11 33 34 11 33 -0.3233 -178.7322 179.6877 1.2788 -121.6749 117.8383 0.753 58.3159 -62.1708 -179.2562 121.9247 -1.1432 -118.5243 -58.0648 178.8673 61.4862 -66.6159 170.5662 57.877 170.4597 47.6418 -65.0474 54.5967 -68.2212 179.0895 119.8113 -61.786 -118.1358 60.2669 -3.8085 174.5941 49.9227 171.8274 -69.923 -75.6627 46.242 164.4916 169.3153 -68.78 49.4697 48.5935 -73.1933 168.2836 174.0934 52.3066 -66.2165 -68.8161 169.3971 50.874 -77.9715 165.0951 46.4598 44.4223 -72.5111 168.8536 156.5974 39.664 -78.9713 -52.5308 -171.5996 68.6238 63.6672 -55.4016 -175.1781 -178.8162 62.115 -57.6616 -63.798 56.4999 176.3553 175.8688 -63.8333 56.0221 57.7023 178.0002 -62.1444 -64.8433 55.7027 174.9919 61.1834 -178.2706 -58.9814 177.9451 -61.5089 57.7803 -55.7534 -177.8077 65.4224 63.9668 -58.0875 -174.8574 -175.5476 62.3981 -54.3718 55.2201 -65.673 177.3312 178.6445 57.7514 -59.2444 -64.055 175.0518 58.056 53.4404 176.1264 -66.5222 174.6472 -62.6668 54.6846 -67.0948 55.5912 172.9426 -52.9804 -175.7965 67.0137 67.5006 -55.3156 -172.5054 -174.1449 63.039 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.15589999999992 AuxInfo=1/0/N:14,15,16,9,10,13,11,12,7,8,4,6,5,3,2,1/E:(1,2,3)(4,5)(7,8)(9,10)/CRV:12.3,16.1/rA:43O1NCCCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s2s3;s2;s2;s3;s3;s7;s8;s11s12;s5;s5;s5;s4;s4;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.256372 0.000000 2.416809 2.588201 0.000000 3.495903 3.278885 1.544142 0.000000 3.822124 4.025196 2.695352 1.555682 0.000000 1.227040 1.410105 1.552800 2.582228 3.264132 0.000000 2.675605 1.494838 3.935979 4.642642 5.106202 2.480823 0.000000 3.621834 1.484322 3.141169 3.253681 4.092422 2.565393 2.479030 0.000000 3.458996 3.000350 1.543751 2.513640 3.987413 2.507788 4.399678 3.259836 0.000000 2.654856 3.810680 1.536101 2.550716 3.221672 2.481774 4.928621 4.621692 2.488412 0.000000 3.572469 2.515192 4.794263 5.088543 5.171356 3.417567 1.537142 2.938221 5.491458 5.828243 0.000000 4.325239 2.501739 4.139534 3.819132 4.129999 3.466878 2.933717 1.539634 4.603779 5.550321 2.522578 0.000000 4.595264 2.943146 5.135387 5.081034 5.230273 4.062030 2.535099 2.532776 5.656245 6.416052 1.534181 1.533606 0.000000 4.346168 5.168107 3.335050 2.558408 1.539260 4.101958 6.204391 5.475972 4.654062 3.123982 6.371600 5.628287 6.636757 0.000000 5.242771 4.994355 3.953667 2.490966 1.550156 4.548189 6.058474 4.623944 4.969727 4.647939 5.870496 4.320979 5.551108 2.501091 0.000000 3.225375 3.557839 3.163940 2.568882 1.534178 2.957399 4.245724 3.864644 4.587382 3.733409 4.035359 3.599784 4.317617 2.508164 2.503791 0.000000 4.390101 4.239378 2.150374 1.110164 2.162243 3.511466 5.661799 4.107785 2.673879 2.783974 6.175665 4.746039 6.093350 2.691961 2.743803 3.497110 0.000000 3.934082 3.020651 2.161835 1.112523 2.172381 2.832986 4.391964 2.515968 2.692197 3.492325 4.727918 3.010160 4.421617 3.483441 2.569327 2.905296 1.763399 0.000000 3.559934 2.113285 4.610833 5.386499 6.033352 3.280683 1.111134 2.763536 4.736177 5.658504 2.191753 3.370315 2.848745 7.173603 6.913250 5.284221 6.332931 5.015461 0.000000 2.218587 2.137700 4.085125 5.008733 5.377874 2.547586 1.116790 3.432886 4.672762 4.751916 2.188574 3.934339 3.502675 6.250676 6.521840 4.442325 6.013038 4.991516 1.794726 0.000000 3.922486 2.144323 2.686672 2.539045 3.630077 2.719246 3.445613 1.115962 2.636352 4.222478 3.954280 2.189024 3.501033 4.982936 4.057203 3.834052 3.207342 1.668389 3.770566 4.268811 0.000000 4.351787 2.109454 3.943952 4.210515 5.175038 3.358466 2.752524 1.113868 3.679463 5.401286 3.346099 2.188763 2.819825 6.538224 5.648429 4.971317 4.948961 3.429160 2.569349 3.761499 1.791693 0.000000 3.982581 2.837360 2.210583 2.737937 4.245598 2.857008 4.249713 2.626971 1.094794 3.469310 5.247984 4.018390 5.148174 5.187509 4.968632 4.792997 2.961301 2.450039 4.439527 4.766489 1.896475 2.873151 0.000000 3.386612 3.115570 2.192031 3.479911 4.852492 2.679236 4.296774 3.675124 1.097326 2.774719 5.600971 5.125530 5.955526 5.429196 5.957731 5.246293 3.714175 3.679730 4.487982 4.409202 3.320997 3.897112 1.764125 0.000000 4.336805 4.074557 2.190647 2.822460 4.294487 3.471930 5.489537 4.205540 1.095458 2.690705 6.541907 5.480001 6.641307 4.726262 5.161407 5.181151 2.526567 3.131546 5.824838 5.734034 3.409734 4.607251 1.765993 1.763649 0.000000 3.745360 4.705489 2.189568 2.800013 3.513901 3.460413 5.927294 5.314979 2.760050 1.092750 6.809180 6.257568 7.268771 3.145012 4.760695 4.376397 2.583897 3.790851 6.612221 5.815706 4.722356 6.067943 3.754474 3.172464 2.506916 0.000000 2.567432 4.129177 2.188845 2.839110 2.938238 2.731757 5.062536 5.021729 3.466874 1.102838 5.753695 5.698408 6.453243 2.557383 4.449751 3.228015 3.215899 3.852793 5.938346 4.778801 4.740542 5.917071 4.350578 3.773631 3.734621 1.777279 0.000000 2.592725 3.973796 2.189423 3.511193 4.243367 2.701904 4.916441 4.996241 2.731733 1.097374 6.010598 6.063709 6.763844 4.149363 5.698421 4.538120 3.776028 4.329668 5.537931 4.563716 4.739650 5.631443 3.771941 2.563960 3.004846 1.776339 1.757458 0.000000 4.309202 3.461729 5.800639 6.175950 6.209698 4.349810 2.173855 3.931754 6.458931 6.744868 1.105461 3.485589 2.181162 7.348968 6.906803 4.982923 7.265971 5.832068 2.499153 2.535833 4.992703 4.151088 6.223988 6.454935 7.530035 7.763756 6.628121 6.822762 0.000000 3.284509 2.834563 4.628893 4.797622 4.577641 3.309267 2.173992 3.388703 5.606282 5.499347 1.108397 2.835005 2.179086 5.664662 5.322384 3.254538 5.907337 4.606514 3.099551 2.474758 4.228522 4.063511 5.515014 5.811855 6.598665 6.479839 5.229894 5.776634 1.767234 0.000000 4.105870 2.796277 3.871381 3.289939 3.238113 3.332701 3.350970 2.179359 4.657574 5.155809 2.812239 1.116762 2.175406 4.729295 3.380859 2.625614 4.255830 2.640346 4.057201 4.159378 2.503404 3.106395 4.259926 5.302473 5.453507 5.831928 5.135093 5.806776 3.829229 2.670038 0.000000 5.364470 3.451957 4.858386 4.321124 4.668933 4.417791 3.937868 2.180297 5.138049 6.327867 3.486627 1.103792 2.182235 6.206605 4.519116 4.357308 5.091846 3.340009 4.197059 4.984041 2.518734 2.516728 4.388605 5.746293 5.903045 6.918776 6.540313 6.904293 4.334035 3.843168 1.779596 0.000000 5.367864 3.941629 5.942460 5.692021 5.582101 4.918181 3.493306 3.492893 6.590721 7.175467 2.177095 2.176669 1.106004 6.974631 5.700857 4.563705 6.697816 5.035890 3.863874 4.339383 4.341003 3.836742 6.093477 6.965061 7.534990 8.009646 7.091670 7.600998 2.538046 2.480401 2.483965 2.530959 0.000000 5.258697 3.380917 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2.613150 2.838108 6.244821 4.899219 6.227895 2.683529 2.797107 3.520413 0.000000 4.002449 2.964049 2.190922 1.106569 2.162080 2.856857 4.346330 2.643577 2.797546 3.524642 4.708166 3.155493 4.517305 3.482577 2.505264 2.961324 1.764399 0.000000 3.453332 2.119432 4.549871 5.375083 6.137412 3.177067 1.111265 2.718517 4.779293 5.588795 2.185943 3.335375 2.823572 7.375865 6.920861 5.509597 6.280834 5.003369 0.000000 2.176346 2.097912 4.053052 4.928882 5.350306 2.482520 1.100667 3.391026 4.797997 4.746603 2.204969 3.937326 3.516097 6.405011 6.365792 4.434958 5.938148 4.861325 1.795873 0.000000 4.020623 2.131083 2.743704 2.708767 3.923344 2.762977 3.417411 1.095358 2.644824 4.294006 3.943415 2.184584 3.502291 5.258230 4.281461 4.264380 3.279328 1.898894 3.709148 4.215794 0.000000 4.296475 2.111873 3.899700 4.315783 5.436434 3.282395 2.710127 1.112344 3.629803 5.339077 3.323761 2.178595 2.813945 6.791275 5.874694 5.403971 4.969588 3.606871 2.489250 3.689569 1.777219 0.000000 4.136951 3.094825 2.253343 2.758460 4.318959 2.994088 4.478000 2.729376 1.103208 3.486319 5.446004 4.087898 5.279081 5.218934 4.986102 5.012450 2.825106 2.569246 4.629166 4.995342 1.922170 2.953112 0.000000 3.408492 3.270177 2.210049 3.514859 4.926950 2.706505 4.411164 3.620234 1.105293 2.797686 5.730169 5.132817 5.991638 5.542727 6.000474 5.369605 3.679700 3.761357 4.486199 4.578990 3.240046 3.709327 1.787003 0.000000 4.346541 4.221846 2.192631 2.849162 4.284936 3.508897 5.606944 4.289806 1.106061 2.611263 6.694404 5.608624 6.778924 4.646436 5.194799 5.209817 2.474592 3.282399 5.882853 5.834614 3.500757 4.636523 1.778511 1.786042 0.000000 3.768411 4.730665 2.188160 2.728126 3.354378 3.482103 5.958930 5.351290 2.782738 1.105713 6.950455 6.430232 7.432451 3.014112 4.674965 4.143960 2.549313 3.757892 6.569141 5.816168 4.774565 6.023895 3.744325 3.272780 2.453090 0.000000 2.477678 4.073944 2.214630 2.960277 3.098142 2.700012 4.996904 5.092453 3.471329 1.099697 5.919280 6.012738 6.710898 2.961983 4.649840 3.161794 3.409368 3.928356 5.764614 4.611797 4.857694 5.853906 4.393256 3.750424 3.686176 1.801453 0.000000 2.708653 4.096534 2.195584 3.533183 4.325020 2.792350 5.065750 5.031857 2.636547 1.103888 6.314018 6.294617 7.017650 4.351172 5.777710 4.592049 3.758194 4.356516 5.529192 4.742525 4.748768 5.504903 3.718224 2.494821 2.781570 1.796248 1.766590 0.000000 4.531535 3.446424 5.897934 6.264709 6.468065 4.460679 2.175116 3.933196 6.593033 6.901292 1.106919 3.505959 2.195298 7.786652 6.984521 5.408819 7.325426 5.812381 2.497307 2.551819 4.979954 4.126403 6.425419 6.568210 7.668116 7.882848 6.739236 7.102019 0.000000 3.727763 2.783345 4.797878 4.880489 4.828182 3.540407 2.172684 3.368499 5.783443 5.782436 1.107544 2.843119 2.188273 6.146327 5.313388 3.698561 5.975501 4.502005 3.092649 2.498169 4.201659 4.026551 5.698935 6.006629 6.768500 6.678617 5.518095 6.215335 1.783237 0.000000 4.592557 2.791738 4.145269 3.579703 3.828086 3.657307 3.378201 2.178232 4.803900 5.533528 2.842966 1.108266 2.185307 5.381730 3.722005 3.544140 4.454922 2.709266 4.041680 4.192977 2.498369 3.090172 4.335275 5.411081 5.632105 6.108526 5.632353 6.203096 3.863561 2.698546 0.000000 5.658285 3.444703 5.021225 4.623544 5.272576 4.597047 3.933164 2.178058 5.151028 6.548937 3.506828 1.107374 2.196898 6.805211 5.055736 5.236396 5.284732 3.583087 4.133328 4.973711 2.508063 2.486620 4.362046 5.651681 5.985742 7.082495 6.877871 7.068429 4.357150 3.867617 1.786059 0.000000 5.766754 3.943014 6.150058 5.943193 6.123948 5.158587 3.512552 3.513708 6.713310 7.474500 2.196951 2.194076 1.106294 7.638966 6.064204 5.411257 6.881161 5.136206 3.844556 4.369293 4.349987 3.834202 6.209722 7.024373 7.692283 8.236859 7.468231 7.941885 2.563692 2.510196 2.501153 2.564511 0.000000 5.421457 3.377381 5.828618 5.989688 6.580538 4.764212 2.837490 2.842689 6.047492 7.196117 2.180075 2.179355 1.110188 8.075897 6.772855 6.028606 6.866374 5.193303 2.660602 3.855011 3.833544 2.652552 5.480049 6.139003 7.090455 8.011108 7.378499 7.451584 2.491241 3.096978 3.094326 2.488872 1.779949 0.000000 5.453015 5.896227 3.781957 2.805134 2.209172 4.971555 7.148349 6.165491 4.706408 3.561191 7.581382 6.642749 7.808793 1.107137 2.784236 3.510835 2.427462 3.669553 7.991995 7.182051 5.473530 7.120583 5.178637 5.617034 4.405599 2.973735 3.531295 4.602699 8.599046 6.996987 5.903435 7.145280 8.288799 8.638900 0.000000 5.468967 6.098987 4.501930 3.549480 2.193963 5.231931 7.097252 6.552760 5.784680 4.278167 7.277719 6.741569 7.672218 1.106974 2.696286 2.791417 3.686422 4.293516 8.087012 7.013804 6.102475 7.610993 6.251539 6.612336 5.749985 4.054085 3.789781 5.327891 8.199796 6.482231 5.838824 7.374335 7.991390 8.635622 1.788056 0.000000 4.249693 5.303736 3.320349 2.949687 2.221928 4.157866 6.347564 5.989763 4.597504 2.659658 6.888457 6.560738 7.459249 1.101375 3.494615 2.791387 3.103917 3.973807 7.252447 6.131758 5.552046 6.942365 5.307074 5.264360 4.535293 2.461145 2.141884 3.640209 7.798770 6.249623 5.869879 7.298362 8.002224 8.303059 1.786981 1.781913 0.000000 5.438758 4.534117 4.188090 2.774971 2.213980 4.562763 5.548854 4.203496 5.095053 5.185127 5.281409 3.799351 4.970612 3.490929 1.107326 2.758490 3.257298 2.329240 6.393131 6.035180 3.782407 5.252600 4.873330 6.052766 5.455637 5.312218 5.184956 6.185650 6.310899 4.709065 2.809122 4.096789 5.109275 5.900728 3.820682 3.712529 4.379666 0.000000 6.062401 5.515768 4.279423 2.713135 2.214782 5.193367 6.754883 5.228373 5.018425 4.960064 6.781965 5.218353 6.535874 2.789547 1.107348 3.503038 2.559926 2.718109 7.557167 7.146337 4.502574 6.215327 4.935131 6.087587 5.003564 4.705820 5.084503 6.019297 7.850052 6.247879 4.374782 5.428803 6.801378 7.382731 2.608948 3.082776 3.828075 1.790602 0.000000 6.039342 5.759988 4.902840 3.487264 2.206813 5.431568 6.730055 5.746050 6.027175 5.426321 6.502530 5.452595 6.470518 2.714877 1.106254 2.787239 3.774225 3.578467 7.688904 6.981074 5.314709 6.834133 6.068267 6.992181 6.192406 5.372997 5.183086 6.514753 7.467898 5.726363 4.413272 5.856275 6.554734 7.472549 3.095178 2.431400 3.726940 1.789044 1.788772 0.000000 2.625972 3.547162 2.987859 2.920153 2.215763 2.716890 4.187484 4.509138 4.547185 3.110579 4.499581 4.819947 5.318715 2.814446 3.507004 1.103247 3.842101 3.475397 5.232062 3.915964 4.543352 5.497204 5.048129 5.026618 5.084381 3.770075 2.403463 3.900719 5.314089 3.754638 4.161279 5.776974 5.813623 6.223340 3.829596 3.184928 2.619478 3.796164 4.385781 3.798427 0.000000 3.420272 3.093542 3.396087 2.836401 2.207114 2.978150 3.718845 3.595942 4.745353 4.206738 3.534933 3.411776 3.980970 3.512298 2.787753 1.106734 3.874370 2.790044 4.770368 3.880468 3.722876 4.672522 4.852415 5.366546 5.423018 4.809074 3.855926 5.035787 4.469032 2.729194 2.561212 4.304834 4.306005 4.998640 4.379585 3.799906 3.826586 2.563117 3.800519 3.170316 1.783843 0.000000 4.346268 4.715060 4.287079 3.555106 2.191551 4.216356 5.317443 5.310951 5.778864 4.562474 5.149333 5.152770 5.701484 2.765625 2.737960 1.106937 4.346170 3.892278 6.403901 5.235331 5.273274 6.398322 6.082899 6.457283 6.215371 4.941020 3.914652 5.501836 5.956144 4.199290 4.206816 5.964966 5.888771 6.748792 3.792766 2.561615 3.105126 3.059746 3.773816 2.540621 1.788201 1.788336 0.000000 0.7026835 0.3854819 0.3286185 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= 212 212 212 212 212 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 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= 11325 NPrTT= 55695 LenC2= 10714 LenP2D= 35000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.99D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 212 212 212 212 212 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -678.250997974424 -678.296629219237 -0.045631244813 -678.583673949020 -0.287044729783 -677.493377032103 1.090296916917 -678.598181226556 -1.104804194453 -678.720004203982 -0.121822977426 -678.721324913518 -0.001320709536 -678.721563098587 -0.000238185069 -678.721583302094 -0.000020203507 -678.721022328600 0.000560973494 -678.721023874078 -0.000001545478 -678.721023201798 0.000000672280 -678.721024318515 -0.000001116717 -678.721024366333 -0.000000047818 -678.721024369006 -0.000000002673 -678.721024369313 -0.000000000307 -678.721024369331 -0.000000000018 -678.721024369 17 6.756941419392e+02 -4.153331672103e+03 1.511038413886e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754187. IVT= 158592 IEndB= 158592 NGot= 939524096 MDV= 674738990 LenX= 674738990 LenY= 674692753 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.45443946e-01 6.21692719e-01 -1.02852373e+00 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 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 1 1 -0.012967781 -0.017964144 0.063492609 -0.002158326 0.011719302 -0.002160379 0.004262431 -0.002738243 -0.001570580 -0.001237868 0.006231528 -0.008962690 -0.001218206 0.005365386 -0.004086379 0.018257567 0.004053450 -0.044593365 -0.001947639 -0.012554218 0.004978500 -0.002996697 -0.007110667 -0.010520412 0.001693598 -0.003863445 -0.003204729 -0.000533172 -0.000330888 0.012167355 -0.000155567 0.001304659 0.005848074 -0.003036408 0.005968917 -0.001980900 0.004977834 0.006912907 0.001440759 -0.000951156 -0.003032518 0.006726942 -0.001629019 -0.001182420 0.002731469 0.002325454 -0.003121275 0.006896766 -0.001016807 -0.000664884 -0.000332429 -0.007086284 0.002118344 0.002319964 0.000152842 0.002303294 -0.000893778 -0.000158385 0.004581115 -0.009856652 0.012886361 -0.001921366 0.007389589 -0.000506246 0.002612174 0.000682184 0.003018246 0.000525435 -0.004102385 0.001550048 -0.004208814 0.002721265 -0.006742332 0.000633963 -0.003121176 -0.005776753 0.001199767 -0.006880139 0.002331383 -0.007153409 -0.001429822 0.002215148 -0.004059546 -0.000334170 0.001330659 -0.001494529 0.000221969 -0.000686637 -0.000959683 -0.001318144 0.009196539 -0.003253975 -0.006494855 0.000891941 -0.000164633 -0.002917914 0.000316459 0.000912482 0.000076625 0.000851690 -0.002018537 -0.001249958 -0.005390029 -0.001429841 -0.007058182 -0.001029245 0.007805376 0.003177679 -0.002974677 0.004342788 0.000565696 0.008608998 0.000664705 -0.003506122 -0.005303702 -0.001916614 -0.006831552 -0.002365976 0.005194353 0.005205114 0.000124483 -0.001663081 0.001300297 -0.003784553 0.000398986 0.003183418 -0.003338217 0.007957801 0.002280435 0.063492609 0.008531868 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -678.740500654589 -678.740569299026 -0.000068644437 -678.740568810496 0.000000488530 -678.740647588616 -0.000078778120 -678.740648213557 -0.000000624942 -678.740647884117 0.000000329441 -678.740648404954 -0.000000520838 -678.740648439941 -0.000000034987 -678.740648440305 -0.000000000364 -678.740648440370 -0.000000000065 -678.740648440350 0.000000000020 -678.740648440 11 6.750529205087e+02 -4.095312322191e+03 1.482437643300e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754187. IVT= 158592 IEndB= 158592 NGot= 939524096 MDV= 674738990 LenX= 674738990 LenY= 674692753 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13249 0.85920 0.96607 0.87826 1.30030 1.04416 1.03970 0.45158 0.38135 0.25093 1.15921 0.83104 0.81755 0.71846 0.95886 1.14138 0.96895 0.05293 0.39863 0.09470 1.17441 0.81390 0.72393 0.53450 0.84410 0.85716 0.85482 0.05563 -0.00289 -0.04269 1.17436 0.81405 0.72101 0.68448 0.90849 0.85425 0.87292 0.18422 0.02448 0.18055 1.17442 0.81403 0.72623 0.48250 0.85213 0.84218 0.85043 -0.01347 0.00911 -0.03312 1.17460 0.81391 0.78747 0.30662 0.86079 0.73853 0.85683 0.04704 0.15982 0.04376 1.17430 0.81420 0.73056 0.64195 0.83644 0.90480 0.89778 0.11011 0.11489 0.17502 1.17430 0.81422 0.73126 0.64187 0.93991 0.88679 0.81203 0.17512 0.11247 0.10434 1.17427 0.81423 0.72357 0.72542 0.92303 0.89801 0.87624 0.21708 0.20448 0.17573 1.17426 0.81423 0.72483 0.71496 0.87111 0.91401 0.91802 0.16476 0.22836 0.19938 1.17429 0.81425 0.72443 0.61826 0.91152 0.86768 0.88016 0.16434 0.09398 0.12709 1.17430 0.81422 0.72382 0.62481 0.88779 0.86529 0.90405 0.12145 0.10539 0.15899 1.17430 0.81428 0.72354 0.62121 0.87815 0.91458 0.86120 0.13629 0.20971 0.07128 1.17427 0.81425 0.72458 0.70704 0.86257 0.92361 0.91366 0.14636 0.22377 0.23557 1.17430 0.81421 0.72541 0.70902 0.91192 0.87674 0.90251 0.23670 0.16795 0.21048 1.17425 0.81422 0.72163 0.72872 0.89842 0.92696 0.88088 0.17702 0.22514 0.16997 0.51271 0.28880 0.52010 0.28720 0.51336 0.28704 0.50615 0.22049 0.52103 0.26581 0.51280 0.27715 0.51608 0.27583 0.51003 0.26006 0.51031 0.26923 0.51275 0.29349 0.51189 0.24995 0.51078 0.26731 0.51321 0.28449 0.51217 0.27666 0.51252 0.28546 0.51317 0.28495 0.51498 0.26327 0.51286 0.29841 0.51163 0.28655 0.51130 0.28388 0.51495 0.24492 0.51220 0.28359 0.51138 0.27739 0.51120 0.27509 0.51059 0.24119 0.51277 0.28785 0.51107 0.28753 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 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 H H -0.304048 -0.141721 0.187130 -0.418795 0.295562 0.210623 -0.400051 -0.392311 -0.732071 -0.723920 -0.376004 -0.380110 -0.404541 -0.725686 -0.729254 -0.717218 0.198485 0.192700 0.199603 0.273355 0.213160 0.210058 0.208089 0.229910 0.220462 0.193761 0.238163 0.221914 0.202305 0.211174 0.202024 0.201881 0.221744 0.188737 0.201816 0.204816 0.240124 0.204210 0.211230 0.213707 0.248221 0.199371 0.201398 0.00000 6.67296282e-01 6.53452938e-01 -1.20548117e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6961 1.6609 -3.0640 3.8760 -94.5056 -104.9182 -105.2359 -0.2989 0.9039 5.7394 7.0476 -3.3650 -3.6826 -0.2989 0.9039 5.7394 32.3869 -9.5302 -3.3789 5.2140 -7.1135 3.0057 7.5365 5.1233 -3.8338 -3.6667 -3099.4819 -1474.9700 -849.1255 40.4419 -45.7520 48.5197 38.9068 -65.7115 21.9501 -754.6636 -633.3325 -407.0207 6.8295 -29.3231 13.3863 0 -678.7406484 2.972E-9 6.056E-5 5.2397449,-2.5017886,-2.7379563,-0.2222441,0.6720186,4.2670728 C01 [X(C14H27N1O1)] 0.6672963 0.6534529 -1.2054812 @ -0.000232953 -0.000133740 -0.000006403 0.000066496 0.000075171 -0.000074634 0.000122286 -0.000295866 -0.000135486 0.000008991 0.000054277 0.000028541 -0.000005742 0.000046252 -0.000030285 -0.000031400 0.000205006 0.000159368 -0.000070367 -0.000063191 -0.000046418 -0.000005550 -0.000233705 -0.000009506 -0.000009681 0.000053138 0.000036073 -0.000031987 0.000040851 0.000151619 0.000090967 -0.000029908 0.000103805 0.000001324 0.000090504 0.000022828 0.000059664 0.000021447 -0.000054346 -0.000035481 -0.000032519 0.000056245 -0.000004606 0.000041202 -0.000004615 -0.000064548 0.000002370 0.000078937 -0.000013615 -0.000007162 -0.000006836 -0.000015832 0.000001237 0.000010608 0.000014720 0.000052421 -0.000002598 0.000032392 0.000035696 -0.000051424 0.000030788 0.000006759 0.000050968 0.000002018 0.000027949 0.000001590 0.000027406 -0.000026174 0.000002220 0.000018400 -0.000000590 -0.000003784 -0.000008775 0.000002231 0.000025101 -0.000013173 -0.000010680 0.000018892 -0.000010840 0.000003013 -0.000017216 0.000016717 -0.000021600 -0.000031391 -0.000005128 0.000057546 -0.000008140 -0.000011308 0.000003661 -0.000017282 0.000010020 -0.000023149 -0.000017064 0.000020741 0.000017012 -0.000010552 -0.000042036 -0.000005062 -0.000031257 -0.000000155 -0.000010417 0.000005296 0.000013115 0.000005375 -0.000026450 -0.000012245 -0.000005335 0.000001544 0.000013254 0.000032286 -0.000025691 0.000022497 0.000001540 -0.000011852 -0.000002420 -0.000004305 -0.000037386 0.000005605 -0.000020616 -0.000015135 0.000058011 0.000038281 -0.000020760 -0.000015845 -0.000000510 -0.000016670 0.000008277 0.000009303 -0.000040454 198.15589999999992 AuxInfo=1/0/N:14,15,16,9,10,13,11,12,7,8,4,6,5,3,2,1/E:(1,2,3)(4,5)(7,8)(9,10)/CRV:12.3,16.1/rA:43O1NCCCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s2s3;s2;s2;s3;s3;s7;s8;s11s12;s5;s5;s5;s4;s4;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000208728 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C14H27NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.15589999999992 0 1 AuxInfo=1/0/N:14,15,16,9,10,13,11,12,7,8,4,6,5,3,2,1/E:(1,2,3)(4,5)(7,8)(9,10)/CRV:12.3,16.1/rA:43O1NCCCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s2s3;s2;s2;s3;s3;s7;s8;s11s12;s5;s5;s5;s4;s4;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8499.inp" -scrdir="/scratch/" chk=000208728-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 000208728 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 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 1 1 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 1.0078250 1.0078250 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 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| 0.000447 0.000104 0.084114 0.026407 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.260781e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1259.0810975321 214 492 214 63 63 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 0 198.15589999999992 AuxInfo=1/0/N:14,15,16,9,10,13,11,12,7,8,4,6,5,3,2,1/E:(1,2,3)(4,5)(7,8)(9,10)/CRV:12.3,16.1/rA:43O1NCCCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s2s3;s2;s2;s3;s3;s7;s8;s11s12;s5;s5;s5;s4;s4;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.304807 0.000000 2.460666 2.599294 0.000000 3.601207 3.259658 1.573789 0.000000 4.040821 4.077245 2.763109 1.572823 0.000000 1.276759 1.399932 1.570839 2.642701 3.427217 0.000000 2.723109 1.487812 3.949168 4.647658 5.214355 2.477220 0.000000 3.721860 1.479195 3.181532 3.379205 4.375375 2.605811 2.463193 0.000000 3.520437 3.152692 1.565811 2.544917 4.043295 2.567953 4.520329 3.289899 0.000000 2.672066 3.843246 1.553693 2.581862 3.251017 2.509520 4.964303 4.677443 2.487681 0.000000 3.861608 2.498734 4.918237 5.191892 5.448184 3.573006 1.544959 2.939449 5.638773 6.019093 0.000000 4.650117 2.500156 4.315774 4.067164 4.635637 3.674636 2.942906 1.548908 4.685460 5.786923 2.540434 0.000000 4.901951 2.946264 5.290872 5.286161 5.683421 4.244962 2.548002 2.550589 5.760070 6.633662 1.546734 1.546689 0.000000 4.734540 5.332285 3.483927 2.599429 1.554970 4.391119 6.452835 5.779278 4.707889 3.274847 6.815754 6.172100 7.188101 0.000000 5.398982 4.924569 3.997570 2.501406 1.558266 4.630160 6.031024 4.809376 5.007029 4.708296 5.950703 4.674332 5.840596 2.507058 0.000000 3.430145 3.697266 3.218914 2.602916 1.550911 3.149836 4.457602 4.327316 4.705642 3.664866 4.505189 4.383099 5.045174 2.535993 2.522952 0.000000 4.482447 4.201442 2.161134 1.111438 2.172779 3.548232 5.643995 4.149706 2.613150 2.838108 6.244821 4.899219 6.227896 2.683529 2.797107 3.520414 0.000000 4.002448 2.964049 2.190922 1.106568 2.162080 2.856856 4.346330 2.643577 2.797545 3.524642 4.708166 3.155493 4.517305 3.482577 2.505264 2.961324 1.764399 0.000000 3.453333 2.119432 4.549871 5.375083 6.137411 3.177068 1.111265 2.718516 4.779293 5.588795 2.185942 3.335375 2.823572 7.375865 6.920862 5.509597 6.280834 5.003369 0.000000 2.176345 2.097912 4.053051 4.928881 5.350305 2.482520 1.100667 3.391025 4.797997 4.746603 2.204969 3.937326 3.516097 6.405010 6.365791 4.434958 5.938148 4.861325 1.795874 0.000000 4.020623 2.131083 2.743704 2.708766 3.923343 2.762977 3.417411 1.095359 2.644824 4.294005 3.943416 2.184584 3.502292 5.258229 4.281461 4.264380 3.279328 1.898894 3.709148 4.215794 0.000000 4.296475 2.111872 3.899700 4.315782 5.436434 3.282396 2.710128 1.112344 3.629802 5.339077 3.323761 2.178596 2.813946 6.791275 5.874694 5.403971 4.969588 3.606871 2.489250 3.689569 1.777219 0.000000 4.136951 3.094825 2.253344 2.758461 4.318959 2.994088 4.478000 2.729376 1.103208 3.486318 5.446004 4.087898 5.279081 5.218934 4.986103 5.012451 2.825106 2.569246 4.629166 4.995342 1.922170 2.953111 0.000000 3.408492 3.270178 2.210049 3.514859 4.926950 2.706505 4.411165 3.620234 1.105293 2.797686 5.730170 5.132817 5.991638 5.542728 6.000474 5.369606 3.679699 3.761356 4.486200 4.578990 3.240045 3.709327 1.787003 0.000000 4.346541 4.221846 2.192631 2.849162 4.284936 3.508897 5.606944 4.289806 1.106060 2.611263 6.694404 5.608624 6.778925 4.646436 5.194799 5.209817 2.474591 3.282398 5.882853 5.834613 3.500756 4.636523 1.778511 1.786042 0.000000 3.768411 4.730665 2.188160 2.728127 3.354378 3.482103 5.958931 5.351291 2.782739 1.105714 6.950455 6.430233 7.432452 3.014113 4.674965 4.143961 2.549313 3.757893 6.569142 5.816168 4.774566 6.023895 3.744325 3.272780 2.453090 0.000000 2.477679 4.073945 2.214630 2.960278 3.098142 2.700012 4.996904 5.092454 3.471329 1.099697 5.919281 6.012739 6.710898 2.961983 4.649840 3.161795 3.409368 3.928356 5.764615 4.611796 4.857694 5.853906 4.393256 3.750424 3.686175 1.801452 0.000000 2.708654 4.096535 2.195584 3.533183 4.325020 2.792350 5.065750 5.031857 2.636548 1.103887 6.314018 6.294617 7.017651 4.351172 5.777710 4.592049 3.758194 4.356516 5.529193 4.742525 4.748768 5.504904 3.718225 2.494821 2.781569 1.796248 1.766589 0.000000 4.531534 3.446424 5.897934 6.264709 6.468065 4.460679 2.175116 3.933195 6.593033 6.901292 1.106918 3.505960 2.195297 7.786651 6.984522 5.408819 7.325426 5.812381 2.497306 2.551820 4.979954 4.126403 6.425419 6.568210 7.668116 7.882849 6.739237 7.102019 0.000000 3.727762 2.783345 4.797878 4.880489 4.828182 3.540407 2.172683 3.368499 5.783443 5.782436 1.107544 2.843119 2.188273 6.146327 5.313388 3.698561 5.975501 4.502005 3.092649 2.498170 4.201659 4.026551 5.698935 6.006629 6.768499 6.678617 5.518095 6.215336 1.783237 0.000000 4.592557 2.791738 4.145269 3.579702 3.828085 3.657307 3.378201 2.178233 4.803900 5.533528 2.842967 1.108267 2.185308 5.381729 3.722005 3.544140 4.454922 2.709266 4.041680 4.192977 2.498369 3.090173 4.335275 5.411081 5.632105 6.108527 5.632354 6.203096 3.863562 2.698546 0.000000 5.658285 3.444702 5.021225 4.623543 5.272576 4.597047 3.933164 2.178058 5.151028 6.548937 3.506828 1.107374 2.196898 6.805211 5.055736 5.236396 5.284732 3.583087 4.133327 4.973711 2.508063 2.486620 4.362046 5.651681 5.985742 7.082496 6.877871 7.068430 4.357150 3.867616 1.786059 0.000000 5.766753 3.943014 6.150058 5.943192 6.123948 5.158587 3.512551 3.513708 6.713310 7.474500 2.196951 2.194076 1.106294 7.638966 6.064204 5.411256 6.881161 5.136206 3.844556 4.369293 4.349987 3.834203 6.209722 7.024373 7.692282 8.236860 7.468231 7.941886 2.563692 2.510195 2.501153 2.564511 0.000000 5.421457 3.377381 5.828618 5.989688 6.580538 4.764213 2.837490 2.842689 6.047492 7.196117 2.180075 2.179355 1.110188 8.075896 6.772855 6.028606 6.866374 5.193303 2.660602 3.855011 3.833545 2.652552 5.480049 6.139004 7.090454 8.011108 7.378500 7.451584 2.491241 3.096978 3.094327 2.488871 1.779949 0.000000 5.453015 5.896228 3.781957 2.805134 2.209172 4.971555 7.148349 6.165492 4.706408 3.561191 7.581382 6.642750 7.808793 1.107138 2.784235 3.510836 2.427463 3.669553 7.991996 7.182051 5.473530 7.120584 5.178637 5.617034 4.405600 2.973735 3.531295 4.602699 8.599046 6.996988 5.903435 7.145280 8.288799 8.638900 0.000000 5.468967 6.098987 4.501930 3.549480 2.193963 5.231931 7.097252 6.552761 5.784680 4.278167 7.277719 6.741569 7.672218 1.106974 2.696285 2.791418 3.686422 4.293516 8.087012 7.013804 6.102475 7.610993 6.251539 6.612336 5.749985 4.054085 3.789781 5.327891 8.199796 6.482231 5.838824 7.374335 7.991390 8.635622 1.788055 0.000000 4.249693 5.303737 3.320349 2.949687 2.221928 4.157865 6.347564 5.989764 4.597504 2.659658 6.888457 6.560738 7.459249 1.101375 3.494614 2.791387 3.103917 3.973808 7.252448 6.131758 5.552046 6.942365 5.307075 5.264360 4.535294 2.461145 2.141885 3.640209 7.798770 6.249623 5.869879 7.298362 8.002224 8.303059 1.786981 1.781913 0.000000 5.438758 4.534116 4.188090 2.774971 2.213980 4.562763 5.548853 4.203496 5.095052 5.185127 5.281410 3.799351 4.970613 3.490929 1.107327 2.758490 3.257298 2.329240 6.393131 6.035179 3.782406 5.252600 4.873330 6.052766 5.455636 5.312218 5.184957 6.185650 6.310898 4.709064 2.809121 4.096788 5.109275 5.900727 3.820682 3.712529 4.379667 0.000000 6.062401 5.515768 4.279423 2.713135 2.214782 5.193366 6.754883 5.228374 5.018425 4.960064 6.781966 5.218353 6.535875 2.789547 1.107348 3.503038 2.559927 2.718109 7.557167 7.146337 4.502574 6.215328 4.935131 6.087588 5.003565 4.705821 5.084503 6.019298 7.850052 6.247879 4.374782 5.428803 6.801378 7.382731 2.608948 3.082775 3.828075 1.790602 0.000000 6.039341 5.759988 4.902840 3.487264 2.206813 5.431568 6.730055 5.746051 6.027175 5.426321 6.502531 5.452595 6.470519 2.714876 1.106254 2.787240 3.774226 3.578467 7.688904 6.981074 5.314709 6.834133 6.068267 6.992181 6.192406 5.372997 5.183087 6.514753 7.467898 5.726364 4.413272 5.856275 6.554734 7.472550 3.095178 2.431400 3.726940 1.789045 1.788771 0.000000 2.625972 3.547162 2.987859 2.920153 2.215764 2.716890 4.187484 4.509138 4.547186 3.110579 4.499581 4.819948 5.318715 2.814445 3.507004 1.103247 3.842102 3.475398 5.232063 3.915964 4.543353 5.497205 5.048129 5.026618 5.084381 3.770076 2.403464 3.900719 5.314089 3.754638 4.161279 5.776975 5.813623 6.223341 3.829596 3.184929 2.619478 3.796164 4.385781 3.798427 0.000000 3.420272 3.093543 3.396087 2.836401 2.207114 2.978150 3.718845 3.595943 4.745353 4.206738 3.534934 3.411777 3.980971 3.512297 2.787753 1.106733 3.874371 2.790045 4.770369 3.880469 3.722877 4.672523 4.852415 5.366546 5.423018 4.809074 3.855926 5.035787 4.469032 2.729194 2.561212 4.304834 4.306005 4.998641 4.379586 3.799906 3.826586 2.563117 3.800519 3.170316 1.783843 0.000000 4.346267 4.715060 4.287079 3.555106 2.191551 4.216355 5.317442 5.310952 5.778864 4.562474 5.149333 5.152771 5.701484 2.765624 2.737961 1.106937 4.346170 3.892279 6.403901 5.235330 5.273274 6.398323 6.082899 6.457283 6.215371 4.941020 3.914653 5.501836 5.956144 4.199290 4.206816 5.964966 5.888771 6.748792 3.792767 2.561615 3.105126 3.059746 3.773816 2.540622 1.788201 1.788335 0.000000 C14H27NO 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 0 198.15589999999992 AuxInfo=1/0/N:14,15,16,9,10,13,11,12,7,8,4,6,5,3,2,1/E:(1,2,3)(4,5)(7,8)(9,10)/CRV:12.3,16.1/rA:43O1NCCCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s2s3;s2;s2;s3;s3;s7;s8;s11s12;s5;s5;s5;s4;s4;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7026835 0.3854819 0.3286186 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= 11325 NPrTT= 55695 LenC2= 10714 LenP2D= 35000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.99D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 212 212 212 212 212 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -678.270235834245 -678.263360695609 0.006875138636 -678.561752876747 -0.298392181137 -678.297741972839 0.264010903907 -678.698471455516 -0.400729482677 -678.739429022630 -0.040957567114 -678.740592304693 -0.001163282063 -678.740746920484 -0.000154615791 -678.740773108577 -0.000026188093 -678.740608191477 0.000164917100 -678.740608834849 -0.000000643372 -678.740608892913 -0.000000058064 -678.740608979759 -0.000000086845 -678.740608986808 -0.000000007049 -678.740608988229 -0.000000001421 -678.740608988275 -0.000000000046 -678.740608988273 0.000000000001 -678.740608988 17 6.750531085561e+02 -4.095312369123e+03 1.482437554047e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754551. IVT= 158956 IEndB= 158956 NGot= 939524096 MDV= 674738626 LenX= 674738626 LenY= 674692389 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= 23005 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269607950. 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= 23005 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= 9.51D-15 1.00D-09 XBig12= 1.68D+02 5.55D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 9.51D-15 1.00D-09 XBig12= 2.14D+01 1.50D+00. 129 vectors produced by pass 2 Test12= 9.51D-15 1.00D-09 XBig12= 3.07D-02 1.15D-02. 129 vectors produced by pass 3 Test12= 9.51D-15 1.00D-09 XBig12= 9.31D-06 1.57D-04. 52 vectors produced by pass 4 Test12= 9.51D-15 1.00D-09 XBig12= 4.80D-10 1.42D-06. 3 vectors produced by pass 5 Test12= 9.51D-15 1.00D-09 XBig12= 1.72D-14 9.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 571 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.358 -6.832 152.053 -2.571 2.416 144.148 268.830 -13.559 241.933 -14.500 18.128 263.797 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3757.700S Thu Nov 9 18:41:49 2017 -18.71279 -14.02099 -9.98319 -9.93487 -9.91998 -9.91776 -9.90878 -9.90215 -9.89854 -9.89512 -9.89146 -9.88668 -9.87745 -9.87180 -9.86827 -9.86744 -0.92888 -0.84332 -0.74747 -0.72417 -0.71184 -0.68781 -0.61673 -0.61264 -0.60852 -0.60430 -0.60040 -0.57140 -0.54061 -0.51198 -0.48187 -0.47345 -0.43051 -0.42004 -0.40763 -0.40531 -0.39818 -0.39062 -0.38444 -0.37831 -0.37274 -0.36382 -0.35781 -0.34708 -0.34487 -0.33783 -0.32982 -0.32570 -0.31863 -0.31483 -0.30947 -0.30873 -0.29945 -0.29675 -0.29057 -0.28762 -0.28039 -0.27704 -0.26987 -0.26229 -0.25336 -0.19120 -0.18357 -0.01394 0.05427 0.07969 0.08409 0.08625 0.09310 0.10305 0.10636 0.10858 0.11241 0.11645 0.12091 0.12555 0.12969 0.13663 0.14234 0.14619 0.14758 0.15888 0.16332 0.16492 0.16743 0.17176 0.17595 0.17913 0.18302 0.18342 0.18829 0.19614 0.20538 0.20812 0.21187 0.21247 0.22089 0.22557 0.22768 0.23303 0.24110 0.24435 0.25032 0.25885 0.26379 0.27362 0.27425 0.28409 0.28930 0.29505 0.29914 0.30918 0.31169 0.32228 0.33548 0.33631 0.34522 0.35077 0.36125 0.36701 0.37867 0.38722 0.39749 0.39882 0.40484 0.41013 0.41569 0.42291 0.42990 0.43765 0.44993 0.45845 0.46647 0.47380 0.48636 0.49305 0.49827 0.51399 0.53037 0.54319 0.55159 0.56107 0.56227 0.58645 0.59423 0.64888 0.67605 0.70474 0.71284 0.74041 0.76630 0.81042 0.82273 0.85688 0.86446 0.89941 0.90845 0.91608 0.93418 0.94573 0.95793 0.97720 0.98620 1.00246 1.01261 1.02552 1.03913 1.04992 1.06091 1.07251 1.09665 1.10375 1.11075 1.11421 1.13213 1.14343 1.15300 1.15573 1.17803 1.18204 1.20296 1.20724 1.21694 1.22919 1.24542 1.26349 1.28129 1.28732 1.31178 1.33528 1.34859 1.37052 1.39417 1.41884 1.46300 1.48215 1.57696 1.78273 22.45843 22.49211 22.53732 22.57839 22.60013 22.60995 22.64472 22.65136 22.66105 22.66544 22.67255 22.68325 22.71720 22.72767 31.54552 41.61328 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 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 H H -0.304104 -0.141859 0.187313 -0.418548 0.295310 0.210784 -0.399810 -0.392174 -0.732260 -0.723992 -0.376130 -0.380158 -0.404515 -0.725663 -0.729168 -0.717244 0.198429 0.192636 0.199573 0.273287 0.213168 0.210039 0.208122 0.229937 0.220487 0.193740 0.238133 0.221878 0.202335 0.211187 0.202018 0.201873 0.221745 0.188724 0.201829 0.204808 0.240113 0.204214 0.211223 0.213703 0.248228 0.199372 0.201417 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 O N C C C C C C C C C C C C C C -0.304104 -0.141859 0.187313 -0.027483 0.295310 0.210784 0.073050 0.031033 -0.073714 -0.070241 0.037392 0.023733 0.005954 -0.078913 -0.100028 -0.068228 0.00000 -5.54062474e-01 7.39846456e-01 1.21268197e+00 1.79358219e+02 -6.83159247e+00 1.52052957e+02 -2.57131922e+00 2.41551680e+00 1.44148020e+02 -14.2929 -10.2826 -0.0007 -0.0007 0.0003 8.5166 43.8381 51.7504 56.1312 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 43.8180 51.4135 55.4946 77.5420 104.9266 146.1724 166.6028 193.1643 205.0978 217.6367 220.2397 242.7878 262.9709 266.5966 274.9692 283.5759 304.7835 327.5439 333.4397 358.8423 374.7733 398.7170 404.8131 417.5958 423.6124 441.7878 489.5676 506.3603 539.4928 575.3887 658.3794 718.0434 736.1565 797.6513 805.2640 825.0232 846.9208 861.1348 878.7776 909.6463 921.0484 928.5998 934.2400 940.0466 943.0064 946.0166 974.1549 999.8835 1008.9916 1025.5047 1030.9752 1042.6750 1086.8519 1106.9898 1117.3378 1131.0396 1139.7275 1153.2851 1194.3238 1196.2858 1216.7187 1231.4309 1244.8339 1250.3656 1254.6956 1271.5012 1318.8801 1323.3660 1336.3127 1336.9957 1341.8483 1343.7365 1351.3624 1371.3694 1378.7758 1380.7503 1390.0444 1401.9821 1407.2254 1442.9814 1451.5387 1455.9837 1458.7804 1461.9208 1463.3052 1465.7512 1467.2809 1470.6216 1471.8447 1475.9722 1480.3317 1484.6880 1486.5292 1495.1902 1500.9857 1541.3210 2942.7279 2953.2023 2956.8031 2959.6712 2968.0511 2969.9750 2975.5683 2979.3344 2980.7679 2985.5727 2991.8820 3027.8402 3034.3316 3041.6575 3051.8591 3052.4045 3056.0176 3056.6792 3065.0301 3070.0162 3081.7238 3084.7884 3087.4755 3094.1654 3103.7594 3118.9549 3138.7820 3.5459 2.8331 3.2524 3.5561 3.5700 2.5044 1.4669 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