Gaussian 09 GINC-KIMIK2062 CBGUSER 000139781 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.1284 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,1,2,3,4,5,6/E:(1,2,3,4,5,6)(7,8,9,10,11,12)/rA:30CCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2s4;s3s4s5;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5745.inp" -scrdir="/scratch/" chk=000139781.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000139781 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 2 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 3 4 7 3 5 8 6 9 5 6 10 6 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 1.4949 1.4946 1.4934 1.4585 1.4951 1.4934 1.4586 1.4933 1.4585 1.4947 1.4951 1.4585 1.4947 1.4587 1.4586 1.0944 1.0944 1.0943 1.0944 1.0944 1.0943 1.0943 1.0943 1.0943 1.0945 1.0944 1.0943 1.0944 1.0944 1.0943 1.0943 1.0943 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 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 2 2 3 3 4 1 1 3 3 5 1 1 2 2 6 1 1 1 5 6 2 2 2 4 6 3 3 3 4 5 1 1 1 13 13 14 2 2 2 16 16 17 3 3 3 19 19 20 4 4 4 22 22 23 5 5 5 25 25 26 6 6 6 28 28 29 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 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 4 7 4 7 7 5 8 5 8 8 6 9 6 9 9 5 6 10 10 10 4 6 11 11 11 4 5 12 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 89.9674 128.2972 90.0094 128.3386 134.2878 90.0247 128.3333 90.0015 128.3018 134.2702 90.0102 128.3034 89.9823 128.3327 134.2833 90.0325 89.9868 134.2679 128.4701 128.1688 89.9753 89.9947 134.2904 128.2341 128.4028 89.9937 90.0215 134.2754 128.4067 128.2261 110.5276 112.0343 110.5251 107.8587 107.8908 107.8541 110.5308 110.5332 112.0311 107.8947 107.8555 107.8452 112.0336 110.5228 110.5286 107.856 107.852 107.898 112.0304 110.5242 110.5366 107.8474 107.8585 107.8935 112.0293 110.5192 110.5297 107.8546 107.8599 107.8987 112.0344 110.5286 110.5318 107.8546 107.8498 107.8913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 7 4 4 7 7 2 2 2 3 3 3 7 7 7 2 2 2 3 3 3 4 4 4 5 5 8 8 1 1 1 3 3 3 8 8 8 1 1 1 3 3 3 5 5 5 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 6 6 6 1 1 10 10 1 1 10 10 1 1 1 5 5 5 6 6 6 2 2 11 11 2 2 2 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 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 2 2 2 2 2 2 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 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 6 6 6 6 6 6 6 6 6 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 3 3 3 3 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 5 5 5 5 6 6 6 6 10 10 10 10 10 10 10 10 10 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 8 5 8 6 9 6 9 5 6 10 5 6 10 5 6 10 13 14 15 13 14 15 13 14 15 6 9 6 9 4 6 11 4 6 11 4 6 11 16 17 18 16 17 18 16 17 18 4 5 12 4 5 12 4 5 12 19 20 21 19 20 21 19 20 21 2 11 2 11 3 12 3 12 22 23 24 22 23 24 22 23 24 3 12 3 12 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 0.0422 -152.8599 152.8248 -0.0773 0.0167 152.8737 -152.9024 -0.0454 -0.0421 -60.0335 150.337 59.9747 -0.0167 -149.6462 -149.9474 150.0612 0.4317 -80.6643 39.6544 159.9655 -159.8672 -39.5486 80.7625 59.6242 179.9429 -59.746 0.0057 -152.8482 152.819 -0.0349 -0.0421 59.9761 -149.8292 -60.024 -0.0057 150.1889 150.0241 -149.9576 0.237 80.7681 -159.8496 -39.5464 159.9205 -80.6973 39.6059 -59.7272 59.655 179.9582 -0.0167 -60.007 150.1589 59.9846 -0.0057 -149.8398 -150.0111 149.9986 0.1645 39.5986 159.91 -80.7117 -39.5822 80.7292 -159.8925 -179.9893 -59.6779 59.7004 0.0422 152.747 -153.0821 -0.3773 0.0167 -152.9556 152.5971 -0.3752 179.8484 -59.8522 59.5265 -39.297 81.0023 -159.6189 39.8707 160.1701 -80.4512 0.0057 152.7478 -152.9925 -0.2504 179.8969 -59.7989 59.5787 39.7363 160.0406 -80.5818 -39.4691 80.8351 -159.7873 179.9296 -59.7563 59.6194 -39.4661 80.8479 -159.7764 39.6966 160.0106 -80.6137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5758 LenP2D= 20304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.47D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01289 0.01312 0.01314 0.01314 0.01315 0.01315 0.01710 0.02071 0.02074 0.02131 0.02397 0.02680 0.02681 0.03630 0.06047 0.06047 0.06048 0.06048 0.06048 0.06076 0.06110 0.06111 0.06112 0.06113 0.06116 0.06117 0.06333 0.06339 0.07456 0.07461 0.10176 0.12270 0.12272 0.15708 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16353 0.21243 0.21248 0.22933 0.22935 0.25452 0.29066 0.29071 0.30106 0.33756 0.34197 0.34305 0.34306 0.34311 0.34313 0.34314 0.34314 0.34315 0.34317 0.34317 0.34317 0.34317 0.34318 0.34319 0.34319 0.34321 0.34322 0.34916 0.37126 0.37140 0.37145 0.37150 0.37152 0.39886 RFO step: Lambda=-1.53533826D-07. 1 2 0.00062605 0.00000013 0.00000389 0.00000389 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 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 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 2.96243 2.96240 2.99569 2.84368 2.96240 2.99646 2.84391 2.99644 2.84379 2.96244 2.96239 2.84368 2.96242 2.84391 2.84379 2.09307 2.09161 2.09306 2.09310 2.09311 2.09178 2.09178 2.09308 2.09310 2.09161 2.09306 2.09307 2.09178 2.09310 2.09311 2.09178 2.09309 2.09309 1.57109 2.28121 1.57074 2.28178 2.28841 1.57050 2.28176 1.57099 2.28173 2.28828 1.57084 2.28174 1.57061 2.28162 2.28838 1.57076 1.57110 2.28842 2.28130 2.28166 1.57083 1.57060 2.28823 2.28183 2.28180 1.57050 1.57099 2.28840 2.28168 2.28162 1.94794 1.93931 1.94815 1.87317 1.87828 1.87322 1.94798 1.94800 1.94001 1.87798 1.87304 1.87302 1.94001 1.94782 1.94807 1.87301 1.87298 1.87816 1.93931 1.94783 1.94827 1.87314 1.87325 1.87829 1.94003 1.94789 1.94808 1.87301 1.87306 1.87798 1.93999 1.94796 1.94794 1.87296 1.87304 1.87816 -0.00062 -2.62148 2.62069 -0.00017 -0.00062 2.62100 -2.62218 -0.00056 0.00063 -1.04657 2.61796 1.04782 0.00062 -2.61804 -2.61710 2.61889 0.00023 -1.37070 0.71943 2.80978 -2.81157 -0.72144 1.36891 1.05026 3.14039 -1.05244 -0.00061 -2.62164 2.62104 0.00001 0.00063 1.04781 -2.61760 -1.04656 0.00062 2.61840 2.61823 -2.61777 0.00001 1.36733 -2.81361 -0.72315 2.80857 -1.37237 0.71809 -1.05304 1.04921 3.13967 0.00062 -1.04659 2.61824 1.04783 0.00062 -2.61773 -2.61769 2.61828 -0.00007 0.72252 2.81284 -1.36793 -0.71865 1.37167 -2.80911 -3.13921 -1.04888 1.05352 -0.00062 2.62080 -2.62150 -0.00008 -0.00062 -2.62159 2.62140 0.00043 -3.13864 -1.04862 1.05409 -0.71835 1.37167 -2.80880 0.72251 2.81252 -1.36795 -0.00061 2.62112 -2.62159 0.00014 -3.13850 -1.04812 1.05411 0.72342 2.81380 -1.36715 -0.71791 1.37247 -2.80848 3.14049 -1.05234 1.05007 -0.72224 1.36811 -2.81267 0.71888 2.80923 -1.37154 -0.00003 -0.00003 0.00003 -0.00004 -0.00003 0.00002 -0.00003 0.00002 -0.00004 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00003 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00008 -0.00024 0.00010 -0.00009 -0.00022 0.00011 -0.00022 0.00011 -0.00008 -0.00009 0.00010 -0.00009 0.00011 0.00011 0.00005 -0.00014 0.00005 0.00005 0.00005 -0.00012 -0.00012 0.00005 0.00004 -0.00014 0.00006 0.00004 -0.00013 0.00006 0.00004 -0.00012 0.00006 0.00004 -0.00013 0.00003 0.00014 -0.00001 -0.00002 0.00013 0.00000 -0.00013 0.00003 -0.00003 -0.00014 0.00007 0.00013 -0.00003 -0.00003 0.00014 -0.00013 -0.00002 -0.00004 0.00006 -0.00014 0.00013 -0.00003 0.00008 -0.00004 0.00013 -0.00013 -0.00003 -0.00001 0.00005 0.00001 -0.00013 0.00005 0.00001 0.00004 0.00001 0.00006 0.00000 -0.00010 0.00004 0.00000 -0.00001 -0.00009 0.00004 0.00001 0.00000 -0.00001 0.00004 -0.00013 0.00005 0.00001 0.00001 0.00000 0.00004 -0.00010 0.00004 0.00002 0.00000 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0.00020 -0.00018 0.00020 -0.00018 -0.00007 -0.00006 -0.00017 -0.00005 -0.00018 -0.00018 0.00000 0.00017 0.00000 0.00000 0.00000 0.00016 0.00016 0.00000 0.00000 0.00017 0.00000 0.00000 0.00016 0.00000 0.00001 0.00016 0.00000 0.00000 -0.00007 0.00009 0.00007 0.00001 -0.00007 0.00007 -0.00002 -0.00008 0.00006 -0.00002 -0.00006 -0.00002 0.00007 0.00002 0.00000 0.00006 -0.00008 -0.00007 0.00007 0.00004 -0.00006 0.00008 -0.00001 -0.00004 0.00004 0.00007 -0.00007 -0.00001 0.00000 0.00002 0.00004 0.00020 0.00006 -0.00007 -0.00017 -0.00007 0.00006 0.00005 0.00016 -0.00017 -0.00006 -0.00006 0.00014 0.00008 0.00005 -0.00006 -0.00006 -0.00017 0.00019 0.00007 0.00003 -0.00007 -0.00007 -0.00017 0.00016 0.00009 0.00003 -0.00006 -0.00006 -0.00017 0.00015 0.00008 0.00005 -0.00005 -0.00006 -0.00017 0.00025 0.00020 0.00012 0.00007 0.00024 0.00010 0.00025 0.00010 -0.00025 -0.00026 -0.00010 -0.00024 -0.00025 -0.00010 -0.00020 -0.00021 -0.00006 -0.00012 -0.00005 0.00004 -0.00021 -0.00014 -0.00006 -0.00026 -0.00019 -0.00010 0.00024 0.00010 0.00016 0.00001 -0.00025 -0.00025 -0.00005 -0.00025 -0.00025 -0.00005 -0.00020 -0.00020 0.00000 -0.00010 -0.00025 -0.00018 -0.00008 -0.00023 -0.00016 -0.00020 -0.00034 -0.00027 -0.00025 -0.00024 -0.00013 -0.00025 -0.00025 -0.00014 -0.00010 -0.00009 0.00002 0.00029 0.00037 0.00023 0.00030 0.00038 0.00024 0.00007 0.00015 0.00002 0.00025 0.00007 0.00017 -0.00001 0.00024 0.00014 0.00004 -0.00007 -0.00017 -0.00008 -0.00023 0.00000 0.00009 -0.00006 0.00009 0.00018 0.00003 0.00024 0.00012 0.00007 -0.00005 -0.00005 0.00005 -0.00009 0.00023 0.00032 0.00018 0.00023 0.00032 0.00018 -0.00040 -0.00032 -0.00045 -0.00023 -0.00015 -0.00028 -0.00022 -0.00014 -0.00028 -0.00015 -0.00015 0.00000 -0.00007 -0.00014 -0.00002 -0.00007 -0.00002 -0.00007 -0.00015 -0.00015 -0.00007 -0.00014 -0.00007 -0.00007 0.00005 0.00003 0.00006 0.00006 0.00005 0.00003 0.00003 0.00005 0.00005 0.00003 0.00006 0.00005 0.00003 0.00005 0.00005 0.00003 0.00006 0.00005 -0.00021 0.00013 0.00020 0.00001 -0.00009 0.00021 -0.00001 -0.00021 0.00010 -0.00006 -0.00020 0.00006 0.00021 0.00000 -0.00004 0.00020 -0.00021 -0.00009 0.00004 0.00010 -0.00020 0.00021 -0.00005 0.00005 0.00001 0.00021 -0.00021 -0.00005 0.00000 0.00008 0.00005 0.00007 0.00011 -0.00007 -0.00012 -0.00006 0.00012 0.00006 0.00006 -0.00013 -0.00006 -0.00007 0.00005 0.00012 0.00006 -0.00006 -0.00006 -0.00012 0.00007 0.00012 0.00004 -0.00006 -0.00007 -0.00012 0.00005 0.00013 0.00005 -0.00006 -0.00006 -0.00013 0.00006 0.00013 0.00005 -0.00005 -0.00007 -0.00013 0.00071 0.00049 0.00037 0.00015 0.00071 0.00037 0.00053 0.00019 -0.00072 -0.00073 -0.00043 -0.00072 -0.00072 -0.00043 -0.00049 -0.00049 -0.00020 0.00009 0.00009 0.00013 -0.00002 -0.00003 0.00002 -0.00037 -0.00037 -0.00032 0.00071 0.00044 0.00039 0.00012 -0.00072 -0.00072 -0.00040 -0.00072 -0.00072 -0.00040 -0.00048 -0.00048 -0.00015 -0.00001 -0.00005 -0.00006 0.00005 0.00001 0.00000 -0.00040 -0.00044 -0.00045 -0.00072 -0.00072 -0.00044 -0.00072 -0.00072 -0.00044 -0.00043 -0.00042 -0.00014 0.00033 0.00038 0.00034 0.00029 0.00034 0.00030 -0.00016 -0.00012 -0.00015 0.00071 0.00035 0.00049 0.00012 0.00071 0.00046 0.00033 0.00007 -0.00034 -0.00029 -0.00033 0.00007 0.00013 0.00008 0.00018 0.00024 0.00019 0.00071 0.00037 0.00042 0.00008 -0.00024 -0.00018 -0.00022 0.00029 0.00034 0.00030 0.00024 0.00029 0.00026 -0.00053 -0.00047 -0.00051 -0.00010 -0.00004 -0.00008 -0.00005 0.00001 -0.00003 2.96228 2.96225 2.99569 2.84361 2.96227 2.99644 2.84384 2.99642 2.84372 2.96229 2.96224 2.84361 2.96228 2.84384 2.84372 2.09311 2.09164 2.09312 2.09316 2.09316 2.09181 2.09181 2.09313 2.09314 2.09164 2.09311 2.09312 2.09181 2.09316 2.09316 2.09181 2.09315 2.09313 1.57089 2.28134 1.57095 2.28179 2.28832 1.57071 2.28175 1.57078 2.28183 2.28822 1.57064 2.28181 1.57082 2.28162 2.28833 1.57096 1.57089 2.28833 2.28133 2.28177 1.57063 1.57081 2.28818 2.28188 2.28182 1.57070 1.57078 2.28835 2.28168 2.28170 1.94799 1.93938 1.94827 1.87310 1.87816 1.87317 1.94810 1.94806 1.94007 1.87786 1.87299 1.87295 1.94006 1.94794 1.94812 1.87295 1.87292 1.87804 1.93938 1.94795 1.94831 1.87308 1.87319 1.87816 1.94008 1.94802 1.94812 1.87295 1.87299 1.87786 1.94004 1.94809 1.94799 1.87291 1.87297 1.87803 0.00009 -2.62099 2.62106 -0.00002 0.00010 2.62137 -2.62165 -0.00037 -0.00009 -1.04730 2.61752 1.04711 -0.00010 -2.61846 -2.61758 2.61840 0.00003 -1.37061 0.71952 2.80991 -2.81159 -0.72147 1.36893 1.04990 3.14002 -1.05276 0.00010 -2.62121 2.62143 0.00012 -0.00009 1.04709 -2.61800 -1.04728 -0.00010 2.61800 2.61776 -2.61825 -0.00015 1.36731 -2.81367 -0.72321 2.80862 -1.37236 0.71809 -1.05344 1.04877 3.13922 -0.00010 -1.04731 2.61780 1.04711 -0.00010 -2.61818 -2.61812 2.61786 -0.00022 0.72286 2.81322 -1.36759 -0.71836 1.37201 -2.80881 -3.13937 -1.04900 1.05337 0.00009 2.62114 -2.62101 0.00004 0.00010 -2.62113 2.62173 0.00050 -3.13898 -1.04891 1.05376 -0.71827 1.37180 -2.80872 0.72269 2.81276 -1.36776 0.00010 2.62149 -2.62117 0.00022 -3.13874 -1.04831 1.05389 0.72371 2.81414 -1.36685 -0.71767 1.37277 -2.80823 3.13996 -1.05282 1.04955 -0.72234 1.36806 -2.81275 0.71884 2.80924 -1.37157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000014 0.002206 0.000626 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.782629e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 2 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 3 4 7 3 5 8 6 9 5 6 10 6 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 1.5676 1.5676 1.5853 1.5048 1.5676 1.5857 1.5049 1.5856 1.5049 1.5677 1.5676 1.5048 1.5676 1.5049 1.5049 1.1076 1.1068 1.1076 1.1076 1.1076 1.1069 1.1069 1.1076 1.1076 1.1068 1.1076 1.1076 1.1069 1.1076 1.1076 1.1069 1.1076 1.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 4 1 1 3 3 5 1 1 2 2 6 1 1 1 5 6 2 2 2 4 6 3 3 3 4 5 1 1 1 13 13 14 2 2 2 16 16 17 3 3 3 19 19 20 4 4 4 22 22 23 5 5 5 25 25 26 6 6 6 28 28 29 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 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 4 7 4 7 7 5 8 5 8 8 6 9 6 9 9 5 6 10 10 10 4 6 11 11 11 4 5 12 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 90.017 130.7039 89.997 130.7365 131.1161 89.9832 130.7354 90.011 130.7336 131.1086 90.0028 130.7343 89.9893 130.7274 131.1143 89.9979 90.0174 131.1166 130.7086 130.7296 90.0019 89.9885 131.1058 130.739 130.7378 89.9828 90.0112 131.1157 130.7308 130.7271 111.6088 111.1143 111.621 107.3245 107.6178 107.3279 111.6112 111.6123 111.1544 107.6005 107.3175 107.3161 111.1541 111.602 111.6161 107.3155 107.314 107.6108 111.1142 111.6023 111.6276 107.3228 107.3295 107.6179 111.1556 111.6056 111.6166 107.3155 107.3183 107.6006 111.1532 111.61 111.6087 107.313 107.3172 107.6105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 7 7 4 4 7 7 2 2 2 3 3 3 7 7 7 2 2 2 3 3 3 4 4 4 5 5 8 8 1 1 1 3 3 3 8 8 8 1 1 1 3 3 3 5 5 5 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 6 6 6 1 1 10 10 1 1 10 10 1 1 1 5 5 5 6 6 6 2 2 11 11 2 2 2 4 4 4 6 6 6 3 3 3 4 4 4 5 5 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 2 2 2 2 2 2 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 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 6 6 6 6 6 6 6 6 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 3 3 3 3 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 5 5 5 5 6 6 6 6 10 10 10 10 10 10 10 10 10 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 5 8 5 8 6 9 6 9 5 6 10 5 6 10 5 6 10 13 14 15 13 14 15 13 14 15 6 9 6 9 4 6 11 4 6 11 4 6 11 16 17 18 16 17 18 16 17 18 4 5 12 4 5 12 4 5 12 19 20 21 19 20 21 19 20 21 2 11 2 11 3 12 3 12 22 23 24 22 23 24 22 23 24 3 12 3 12 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 -0.0356 -150.1996 150.1545 -0.0095 -0.0353 150.1724 -150.2399 -0.0322 0.036 -59.9642 149.9978 60.0359 0.0357 -150.0024 -149.9486 150.0512 0.0131 -78.5353 41.2204 160.9885 -161.0911 -41.3354 78.4327 60.1757 179.9314 -60.3005 -0.0351 -150.2091 150.1744 0.0003 0.036 60.0351 -149.9774 -59.9635 0.0355 150.0231 150.0138 -149.9872 0.0004 78.3421 -161.2081 -41.4335 160.9191 -78.6311 41.1435 -60.3345 60.1152 179.8898 0.0357 -59.9651 150.0143 60.0363 0.0355 -149.9851 -149.9827 150.0165 -0.0041 41.3975 161.1641 -78.3768 -41.1757 78.591 -160.9499 -179.8633 -60.0966 60.3625 -0.0356 150.1606 -150.201 -0.0048 -0.0353 -150.206 150.1954 0.0247 -179.8307 -60.0816 60.3948 -41.1582 78.5909 -160.9327 41.3967 161.1457 -78.3778 -0.0351 150.1791 -150.2063 0.008 -179.823 -60.053 60.396 41.4489 161.2189 -78.3322 -41.1332 78.6368 -160.9143 179.9371 -60.2947 60.1644 -41.3815 78.3867 -161.1541 41.1889 160.9571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.1284 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3.985620 3.161461 4.560146 3.806237 1.107609 5.714144 5.133984 3.617810 5.540634 4.373357 4.896798 4.898461 3.755619 3.738323 1.783785 0.000000 3.255421 3.660974 2.172445 3.984843 4.323270 3.163255 3.804081 4.559464 1.107619 5.132648 5.716308 3.621051 4.896402 3.737976 3.750587 5.539006 4.899125 4.371069 1.783776 1.787724 0.000000 3.692889 4.259544 4.260206 2.165525 3.031820 3.033281 4.619950 5.611940 5.613076 1.106833 3.371996 3.374706 4.687239 5.644480 4.689858 5.724042 6.155918 6.335739 6.336389 6.157096 5.725895 0.000000 3.161045 3.985229 4.321797 2.172203 3.256206 3.661141 3.617173 5.133415 5.714058 1.107597 3.805838 4.559973 3.327930 4.686420 3.778610 5.017402 5.922069 5.726355 6.157549 6.462927 5.920799 1.783788 0.000000 3.163293 4.323323 3.985201 2.172524 3.660900 3.255464 3.621289 5.716281 5.132947 1.107605 4.559224 3.803675 3.781872 4.690696 3.333620 5.923563 6.464488 6.160275 5.726591 5.921123 5.016483 1.783871 1.787784 0.000000 4.261048 3.693820 4.260625 3.034567 2.166218 3.033071 5.613645 4.620503 5.613006 3.375626 1.106921 3.373045 5.725542 6.335526 6.159410 4.690449 4.686903 5.645511 6.335653 5.724404 6.158687 2.876445 3.741980 4.373069 0.000000 4.321835 3.161203 3.985790 3.661514 2.172372 3.257054 5.713638 3.617044 5.134103 4.560021 1.107622 3.807024 5.920226 6.155328 6.463570 3.778826 3.326979 4.686344 5.724608 5.018635 5.924544 4.371695 4.898093 5.540069 1.783795 0.000000 3.984804 3.163400 4.323376 3.255280 2.172511 3.661038 5.131968 3.621176 5.716371 3.802983 1.107625 4.559389 5.015243 5.723456 5.921703 3.333730 3.780763 4.690945 6.158859 5.924467 6.465158 3.733935 3.751293 4.895430 1.783830 1.787623 0.000000 4.261036 4.260239 3.693791 3.033987 3.033039 2.166132 5.614108 5.612544 4.620662 3.375035 3.373500 1.106920 6.158377 6.336592 5.727310 6.158207 5.723944 6.335249 5.645607 4.687203 4.690679 2.878313 4.374018 3.738091 2.875080 3.739799 4.371188 0.000000 3.985483 4.322639 3.162779 3.255342 3.660928 2.172366 5.133991 5.715326 3.620226 3.803855 4.559545 1.107615 5.922578 5.726397 5.018518 6.464352 5.923073 6.157886 4.690144 3.779239 3.333234 3.738488 4.896173 3.749701 4.371170 4.899225 5.539074 1.783761 0.000000 4.322492 3.984977 3.161990 3.661290 3.256553 2.172348 5.715209 5.132791 3.618658 4.559969 3.806271 1.107613 6.463850 6.157722 5.922942 5.923068 5.016978 5.723680 4.687767 3.328356 3.781222 4.373493 5.540677 4.896057 3.738144 3.755710 4.898515 1.783808 1.787721 0.000000 1.0715231 0.8544507 0.8543601 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5734 LenP2D= 19950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 8.81D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -466.862626056192 -466.984723440390 -0.122097384198 -467.217589835857 -0.232866395467 -467.217873059675 -0.000283223818 -467.219651536079 -0.001778476404 -467.219656117306 -0.000004581227 -467.219594975619 0.000061141687 -467.219595210381 -0.000000234762 -467.219595203416 0.000000006965 -467.219595216961 -0.000000013545 -467.219595217184 -0.000000000223 -467.219595217214 -0.000000000030 -467.219595217219 -0.000000000005 -467.219595217 13 4.666213057919e+02 -2.616059365541e+03 9.164780883682e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 402653184 MDV= 327571314 LenX= 327571314 LenY= 327546537 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.77330701e-05 -5.12555660e-04 -1.44694126e-05 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 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.038635175 -0.025469790 0.026562202 -0.039040454 0.035682116 0.008711067 -0.038870089 -0.009991616 -0.035338931 0.038781477 -0.026013222 0.026128061 0.038916721 0.035669519 0.009263379 0.038939327 -0.009919703 -0.035391086 -0.005854191 -0.011666036 0.012091164 -0.005866202 0.016292817 0.004006223 -0.005857762 -0.004549062 -0.016091383 0.005951375 -0.011457324 0.012235757 0.005788612 0.016257075 0.003819283 0.005836937 -0.004748821 -0.016007962 -0.002300684 -0.000566531 0.009761977 -0.006692234 0.001597573 -0.001649180 -0.002312520 -0.009771286 0.000918607 -0.002315439 0.005702545 0.007991691 -0.002247833 0.008734798 -0.004339950 -0.006685724 -0.002189321 -0.000504276 -0.006669714 0.000590251 0.002164375 -0.002271103 0.004091110 -0.008961342 -0.002295840 -0.008215660 -0.005415189 0.006635783 0.001569354 -0.001624094 0.002334017 -0.000642191 0.009807043 0.002252284 -0.009750485 0.000844329 0.006654955 -0.002184173 -0.000500138 0.002304860 0.008792661 -0.004326379 0.002275823 0.005660255 0.008015010 0.006676228 0.000586915 0.002175294 0.002336764 -0.008203454 -0.005449217 0.002229798 0.004111686 -0.008896338 0.039040454 0.015124089 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -467.261244352750 -467.261264652858 -0.000020300108 -467.261263932673 0.000000720184 -467.261265577976 -0.000001645303 -467.261265584992 -0.000000007016 -467.261265585528 -0.000000000536 -467.261265585549 -0.000000000021 -467.261265585547 0.000000000002 -467.261265586 8 4.647575428072e+02 -2.553611111536e+03 8.865301396310e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 402653184 MDV= 327571314 LenX= 327571314 LenY= 327546537 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= 12246 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.893731 -9.893699 -9.893640 -9.893612 -9.893603 -9.893575 -9.881540 -9.881537 -9.881525 -9.881522 -9.881503 -9.881500 -0.862073 -0.699192 -0.657946 -0.657920 -0.636689 -0.635538 -0.635522 -0.572304 -0.505038 -0.505026 -0.422440 -0.400958 -0.400919 -0.400900 -0.373027 -0.373010 -0.354645 -0.349429 -0.349414 -0.346147 -0.346108 -0.342629 -0.337268 -0.335661 -0.335642 -0.333907 -0.305362 -0.305347 -0.296466 -0.210208 -0.210166 -0.162931 -0.162891 0.062968 0.063085 0.082590 0.088649 0.097304 0.097403 0.120291 0.120340 0.121777 0.121784 0.132395 0.146522 0.154609 0.154621 0.155074 0.161726 0.161777 0.164172 0.167440 0.167463 0.185188 0.185411 0.189119 0.197466 0.197556 0.210671 0.220620 0.230666 0.230814 0.253864 0.253930 0.257206 0.257399 0.277079 0.277394 0.285289 0.289408 0.307135 0.307189 0.319916 0.335766 0.335800 0.341909 0.371817 0.371861 0.378688 0.381025 0.394691 0.394778 0.418807 0.458809 0.458921 0.476869 0.477056 0.477408 0.524019 0.524081 0.527297 0.578378 0.580432 0.580508 0.631945 0.706846 0.706987 0.712592 0.712770 0.716422 0.821324 0.821507 0.869564 0.891639 0.911000 0.911044 0.957297 0.957356 1.031786 1.043318 1.043605 1.064844 1.084947 1.106982 1.107135 1.115811 1.116080 1.139453 1.144411 1.144491 1.151394 1.151544 1.155021 1.231140 1.236712 1.287976 1.288216 1.303806 1.304078 1.316551 1.316689 1.439173 22.464401 22.578957 22.578994 22.597319 22.633116 22.633132 22.660272 22.678683 22.678728 22.722576 22.780594 22.780729 15.959819 15.955940 15.957650 15.957659 15.954241 15.954234 15.956561 15.956881 15.956576 15.956921 15.956579 15.956948 1.322831 1.447308 1.391652 1.391591 1.282039 1.412902 1.412874 1.479671 1.431029 1.430863 0.958682 1.180138 1.400367 1.400316 0.938987 0.938929 1.055710 1.011224 1.011287 1.039877 1.039934 0.965973 0.996673 1.012006 1.012023 1.265644 1.289464 1.289586 1.167660 1.401981 1.402068 1.558703 1.558769 1.043197 1.541252 1.455506 1.168651 0.955057 0.954832 1.355382 1.355116 0.944332 0.944637 0.930703 1.488197 0.989949 0.990653 0.726420 1.412767 1.409860 0.937729 0.660729 0.660614 1.018648 1.022993 1.035327 0.975820 0.974510 1.337994 1.309602 1.177148 1.177656 1.372390 1.372215 1.595976 1.595056 1.152191 1.154435 1.945122 1.476012 1.336026 1.335321 1.266577 2.579148 2.578482 1.447931 1.908159 1.908749 1.045712 2.615833 2.500447 2.500260 1.478200 2.353294 2.350513 1.747587 1.747884 1.802275 1.770876 1.770069 1.752718 2.152898 3.124495 3.126322 2.006381 1.974601 1.974016 2.008797 2.009526 1.910722 2.410398 2.410772 3.265784 3.178075 3.138089 3.138420 3.116853 3.116630 2.564433 2.628250 2.628251 3.124136 2.655361 2.548788 2.548941 2.593996 2.593569 2.649156 2.636293 2.636472 3.058958 3.058999 2.684611 2.827736 2.705325 2.545335 2.545743 2.518492 2.520634 3.314513 3.314583 3.292101 57.449679 57.415288 57.415275 57.420391 57.395380 57.395375 57.394835 57.384840 57.384844 57.413338 57.369791 57.369812 4.647575428072D+02 PT937.900S 2017-07-15T04:58:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 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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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.17435 0.81389 0.72607 0.49319 0.84918 0.86028 0.85763 0.02493 0.03094 0.02553 1.17435 0.81389 0.72606 0.49318 0.84899 0.82422 0.89367 0.02540 -0.04157 0.09789 1.17435 0.81389 0.72607 0.49325 0.84901 0.89233 0.82557 0.02523 0.09524 -0.03893 1.17435 0.81389 0.72607 0.49319 0.84912 0.86029 0.85768 0.02500 0.03098 0.02542 1.17435 0.81389 0.72606 0.49320 0.84901 0.82419 0.89367 0.02539 -0.04157 0.09791 1.17435 0.81389 0.72607 0.49324 0.84904 0.89235 0.82552 0.02517 0.09519 -0.03883 1.17422 0.81430 0.72368 0.70995 0.90195 0.91053 0.90966 0.21285 0.21895 0.21790 1.17422 0.81430 0.72366 0.71001 0.90194 0.89942 0.92067 0.21296 0.20495 0.23191 1.17422 0.81430 0.72367 0.71002 0.90194 0.92028 0.89985 0.21295 0.23135 0.20546 1.17422 0.81430 0.72368 0.70995 0.90198 0.91050 0.90966 0.21287 0.21890 0.21792 1.17422 0.81430 0.72366 0.71001 0.90193 0.89944 0.92065 0.21296 0.20498 0.23189 1.17422 0.81430 0.72367 0.71002 0.90192 0.92027 0.89988 0.21293 0.23137 0.20546 0.50911 0.27086 0.50860 0.28144 0.50911 0.27085 0.50910 0.27086 0.50909 0.27084 0.50856 0.28147 0.50856 0.28147 0.50910 0.27087 0.50910 0.27086 0.50860 0.28144 0.50911 0.27087 0.50911 0.27085 0.50856 0.28147 0.50909 0.27084 0.50910 0.27085 0.50856 0.28147 0.50910 0.27086 0.50910 0.27086 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 C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.144007 0.143910 0.143986 0.144004 0.143896 0.144000 -0.793976 -0.794045 -0.794033 -0.793977 -0.794047 -0.794028 0.220031 0.209961 0.220038 0.220043 0.220066 0.209970 0.209967 0.220035 0.220041 0.209961 0.220025 0.220044 0.209971 0.220065 0.220048 0.209966 0.220035 0.220035 0.00000 -2.33117504e-06 3.38421996e-04 2.46356645e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0009 0.0006 0.0011 -71.5428 -73.8489 -73.8482 -0.0007 0.0008 0.0023 1.5371 -0.7689 -0.7682 -0.0007 0.0008 0.0023 -0.0003 -1.2270 1.2020 0.0006 0.0318 0.0002 -0.0009 1.2895 -1.1478 -0.0006 -1108.7111 -772.8942 -773.0631 0.0423 -0.0234 0.0695 -0.0284 -0.0728 -0.0488 -334.8846 -334.9251 -257.7352 0.0153 -0.0234 0.0239 0 -467.2612656 7.771E-9 3.81E-5 1.1428159,-0.5716704,-0.5711455,-0.0005442,0.0005716,0.0016729 C01 [X(C12H18)] -0.0000023 0.0003384 0.0002464 @ -0.000063462 -0.000036843 -0.000082029 -0.000041948 -0.000052203 0.000075341 -0.000033537 0.000100996 -0.000001585 0.000065320 0.000092975 0.000046079 0.000033887 -0.000007232 -0.000107791 0.000038488 -0.000077929 0.000053606 0.000057931 0.000031353 -0.000065045 0.000052939 -0.000075745 0.000002887 0.000050599 0.000034024 0.000068965 -0.000058228 0.000056433 -0.000040524 -0.000050596 -0.000070174 -0.000027238 -0.000051403 0.000005051 0.000075138 -0.000003869 -0.000011483 0.000014526 -0.000014844 -0.000002117 0.000005703 -0.000010319 -0.000023204 0.000008384 -0.000012015 0.000018539 0.000016189 -0.000002998 0.000019239 0.000004765 -0.000015459 0.000005272 -0.000002610 -0.000015908 0.000003810 -0.000005369 -0.000006621 -0.000001202 -0.000026841 -0.000008568 -0.000008783 -0.000013094 0.000014750 -0.000006609 0.000001662 0.000009827 -0.000015029 0.000021274 0.000004265 -0.000016381 0.000004425 0.000015516 0.000003853 0.000001132 0.000008041 0.000027358 0.000005789 0.000007021 0.000010758 0.000012969 0.000015942 0.000007566 -0.000006810 0.000013505 -0.000012044 -0.000020995 0.000001743 -0.000000247 -0.000018901 144.1284 AuxInfo=1/0/N:7,8,9,10,11,12,1,2,3,4,5,6/E:(1,2,3,4,5,6)(7,8,9,10,11,12)/rA:30CCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2s4;s3s4s5;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000139781 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.1284 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,1,2,3,4,5,6/E:(1,2,3,4,5,6)(7,8,9,10,11,12)/rA:30CCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2s4;s3s4s5;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6227.inp" -scrdir="/scratch/" chk=000139781-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 000139781 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000174 0.000049 0.014976 0.004507 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.534334e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 735.0621468535 156 360 156 45 45 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 30 30 30 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 0 144.1284 AuxInfo=1/0/N:7,8,9,10,11,12,1,2,3,4,5,6/E:(1,2,3,4,5,6)(7,8,9,10,11,12)/rA:30CCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2s4;s3s4s5;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.567648 0.000000 1.567633 1.567637 0.000000 1.585252 2.229803 2.229404 0.000000 2.229435 1.585660 2.229969 1.567654 0.000000 2.229795 2.229537 1.585647 1.567627 1.567646 0.000000 1.504809 2.792637 2.792988 2.813329 3.667251 3.668040 0.000000 2.793103 1.504933 2.793073 3.667995 2.813732 3.667620 3.531077 0.000000 2.793020 2.792947 1.504870 3.667421 3.668121 2.813726 3.531649 3.531540 0.000000 2.813335 3.667823 3.667449 1.504808 2.792696 2.792906 3.564347 5.017899 5.017279 0.000000 3.667470 2.813699 3.668190 2.793147 1.504931 2.793125 5.016923 3.564554 5.018297 3.531248 0.000000 3.667941 3.667564 2.813740 2.792973 2.792949 1.504868 5.018230 5.017413 3.564768 3.531436 3.531622 0.000000 2.172288 3.255876 3.661155 3.161694 3.984406 4.322489 1.107602 3.805108 4.560022 3.618480 5.131906 5.715179 0.000000 2.165527 3.032024 3.033122 3.692888 4.259324 4.260466 1.106832 3.372300 3.374451 4.619954 5.611506 5.613506 1.783811 0.000000 2.172438 3.660900 3.255814 3.162622 4.322641 3.986029 1.107600 4.559207 3.804481 3.619971 5.715134 5.134397 1.787783 1.783847 0.000000 3.255212 2.172441 3.660955 3.985499 3.162995 4.322782 3.802773 1.107620 4.559317 5.133400 3.620396 5.715456 3.750460 3.734433 4.895218 0.000000 3.661541 2.172460 3.257056 4.322443 3.161723 3.985112 4.559891 1.107627 3.806892 5.714694 3.617878 5.132899 4.897424 4.371903 5.540146 1.787623 0.000000 3.034411 2.166205 3.033021 4.261319 3.693827 4.260208 3.375301 1.106921 3.373035 5.614232 4.620493 5.612382 3.740967 2.876562 4.373058 1.783818 1.783807 0.000000 3.034147 3.032995 2.166146 4.260764 4.260608 3.693793 3.375442 3.373266 1.106921 5.613559 5.613102 4.620669 4.374087 2.878283 3.739252 4.371033 3.739378 2.874913 0.000000 3.661264 3.256499 2.172262 4.321867 3.985620 3.161461 4.560146 3.806238 1.107609 5.714145 5.133984 3.617811 5.540634 4.373358 4.896798 4.898460 3.755618 3.738323 1.783785 0.000000 3.255421 3.660974 2.172445 3.984843 4.323271 3.163256 3.804081 4.559464 1.107618 5.132648 5.716309 3.621051 4.896402 3.737976 3.750587 5.539005 4.899124 4.371069 1.783775 1.787724 0.000000 3.692889 4.259544 4.260207 2.165525 3.031820 3.033281 4.619951 5.611940 5.613077 1.106833 3.371996 3.374706 4.687239 5.644480 4.689859 5.724042 6.155917 6.335739 6.336389 6.157096 5.725896 0.000000 3.161044 3.985228 4.321796 2.172202 3.256205 3.661140 3.617173 5.133414 5.714058 1.107596 3.805838 4.559972 3.327930 4.686419 3.778610 5.017401 5.922068 5.726354 6.157548 6.462926 5.920799 1.783788 0.000000 3.163293 4.323323 3.985201 2.172523 3.660899 3.255464 3.621289 5.716281 5.132948 1.107605 4.559224 3.803675 3.781872 4.690696 3.333621 5.923562 6.464487 6.160275 5.726591 5.921123 5.016483 1.783871 1.787784 0.000000 4.261047 3.693821 4.260625 3.034567 2.166218 3.033071 5.613645 4.620503 5.613006 3.375626 1.106921 3.373045 5.725542 6.335527 6.159411 4.690449 4.686903 5.645511 6.335653 5.724405 6.158687 2.876444 3.741980 4.373068 0.000000 4.321834 3.161203 3.985790 3.661514 2.172371 3.257054 5.713638 3.617044 5.134103 4.560020 1.107622 3.807024 5.920225 6.155328 6.463569 3.778826 3.326978 4.686343 5.724607 5.018635 5.924544 4.371695 4.898092 5.540068 1.783795 0.000000 3.984804 3.163400 4.323376 3.255280 2.172511 3.661038 5.131968 3.621176 5.716372 3.802983 1.107625 4.559389 5.015243 5.723456 5.921704 3.333731 3.780762 4.690945 6.158859 5.924467 6.465158 3.733935 3.751292 4.895430 1.783830 1.787623 0.000000 4.261036 4.260239 3.693791 3.033987 3.033039 2.166133 5.614109 5.612544 4.620662 3.375036 3.373500 1.106920 6.158377 6.336593 5.727311 6.158207 5.723944 6.335249 5.645606 4.687203 4.690679 2.878313 4.374018 3.738091 2.875080 3.739800 4.371188 0.000000 3.985483 4.322639 3.162780 3.255342 3.660928 2.172366 5.133992 5.715327 3.620226 3.803855 4.559545 1.107615 5.922578 5.726398 5.018519 6.464352 5.923073 6.157886 4.690144 3.779239 3.333235 3.738489 4.896172 3.749701 4.371170 4.899224 5.539074 1.783760 0.000000 4.322492 3.984977 3.161990 3.661291 3.256554 2.172348 5.715210 5.132793 3.618658 4.559969 3.806271 1.107613 6.463850 6.157723 5.922942 5.923068 5.016978 5.723680 4.687767 3.328356 3.781222 4.373493 5.540677 4.896057 3.738145 3.755710 4.898515 1.783808 1.787721 0.000000 C12H18 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 0 144.1284 AuxInfo=1/0/N:7,8,9,10,11,12,1,2,3,4,5,6/E:(1,2,3,4,5,6)(7,8,9,10,11,12)/rA:30CCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2s4;s3s4s5;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0715230 0.8544507 0.8543600 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= 5886 NPrTT= 29226 LenC2= 5734 LenP2D= 19950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 8.81D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -466.952954701826 -467.062226410450 -0.109271708624 -467.260787319412 -0.198560908962 -467.260749427733 0.000037891679 -467.261178375025 -0.000428947292 -467.261216197550 -0.000037822524 -467.261245634801 -0.000029437251 -467.261245869999 -0.000000235198 -467.261245843459 0.000000026540 -467.261245890124 -0.000000046665 -467.261245890382 -0.000000000257 -467.261245890413 -0.000000000031 -467.261245890404 0.000000000009 -467.261245890 13 4.647576594174e+02 -2.553611440239e+03 8.865303880774e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 402653184 MDV= 327571050 LenX= 327571050 LenY= 327546273 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= 12246 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931971. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.37D-15 1.08D-09 XBig12= 1.22D+02 4.19D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.37D-15 1.08D-09 XBig12= 2.78D+01 1.11D+00. 90 vectors produced by pass 2 Test12= 5.37D-15 1.08D-09 XBig12= 3.21D-02 2.78D-02. 90 vectors produced by pass 3 Test12= 5.37D-15 1.08D-09 XBig12= 1.24D-05 5.23D-04. 44 vectors produced by pass 4 Test12= 5.37D-15 1.08D-09 XBig12= 3.20D-10 2.44D-06. 3 vectors produced by pass 5 Test12= 5.37D-15 1.08D-09 XBig12= 1.18D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 407 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.153 0.000 120.530 0.000 0.005 120.525 186.675 -0.001 201.205 -0.001 0.011 201.209 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1350.900S 2017-07-15T05:03:47.000+02:00 -9.89373 -9.89369 -9.89363 -9.89361 -9.89360 -9.89357 -9.88153 -9.88153 -9.88153 -9.88152 -9.88150 -9.88150 -0.86206 -0.69919 -0.65794 -0.65792 -0.63669 -0.63554 -0.63552 -0.57230 -0.50504 -0.50502 -0.42244 -0.40095 -0.40092 -0.40090 -0.37302 -0.37301 -0.35464 -0.34943 -0.34941 -0.34614 -0.34610 -0.34263 -0.33727 -0.33566 -0.33564 -0.33390 -0.30536 -0.30535 -0.29646 -0.21020 -0.21016 -0.16292 -0.16289 0.06297 0.06309 0.08259 0.08866 0.09732 0.09742 0.12029 0.12034 0.12178 0.12180 0.13240 0.14652 0.15463 0.15467 0.15511 0.16173 0.16178 0.16417 0.16748 0.16750 0.18519 0.18541 0.18913 0.19747 0.19755 0.21067 0.22064 0.23067 0.23081 0.25387 0.25394 0.25721 0.25740 0.27708 0.27740 0.28530 0.28941 0.30714 0.30722 0.31993 0.33577 0.33582 0.34191 0.37182 0.37187 0.37868 0.38102 0.39471 0.39476 0.41877 0.45885 0.45889 0.47701 0.47708 0.47742 0.52402 0.52411 0.52731 0.57839 0.58044 0.58052 0.63197 0.70689 0.70693 0.71258 0.71279 0.71640 0.82131 0.82151 0.86957 0.89164 0.91099 0.91106 0.95729 0.95736 1.03180 1.04331 1.04360 1.06481 1.08495 1.10698 1.10715 1.11582 1.11608 1.13945 1.14441 1.14450 1.15138 1.15153 1.15502 1.23113 1.23670 1.28799 1.28821 1.30381 1.30408 1.31658 1.31668 1.43921 22.46441 22.57896 22.57900 22.59732 22.63312 22.63314 22.66028 22.67869 22.67873 22.72258 22.78060 22.78073 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 C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.143994 0.144011 0.144005 0.143992 0.143997 0.144021 -0.793963 -0.793985 -0.794052 -0.793962 -0.793989 -0.794050 0.220033 0.209957 0.220033 0.220008 0.220005 0.209926 0.209958 0.220034 0.220037 0.209956 0.220026 0.220038 0.209927 0.220006 0.220014 0.209958 0.220031 0.220034 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C C C C C C C 0.143994 0.144011 0.144005 0.143992 0.143997 0.144021 -0.143940 -0.144046 -0.144023 -0.143942 -0.144042 -0.144027 0.00000 -5.51782547e-07 -8.33502465e-05 -2.14871100e-04 1.24152542e+02 -4.35199158e-04 1.20530164e+02 -3.40442296e-04 5.41802258e-03 1.20525215e+02 -16.5287 -9.6629 -0.0009 -0.0005 0.0002 9.7606 121.5362 126.4573 134.3233 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 121.3944 126.3463 134.3219 136.4052 145.7025 147.0321 149.6852 155.6635 157.0396 161.8009 167.3530 182.2325 199.0990 200.3391 214.7940 426.1059 439.0055 439.6114 522.8169 523.0563 566.7093 637.2778 637.3791 675.8694 708.4444 709.9517 734.1325 779.8740 780.1195 886.0817 1048.2668 1048.4670 1048.6047 1048.8861 1049.2266 1057.2061 1077.4931 1080.6501 1081.3611 1094.1991 1094.4588 1215.5348 1282.5891 1283.4208 1320.7632 1321.5917 1380.9329 1381.5624 1387.1750 1387.6190 1388.6884 1395.1953 1416.4278 1454.2673 1458.2571 1462.1381 1462.8928 1467.0078 1467.2223 1467.7839 1468.8994 1473.5558 1474.3742 1477.5251 1484.8647 1496.7320 2952.6053 2952.7940 2954.7882 2954.9128 2955.1399 2960.4814 3032.6854 3034.4939 3034.8332 3035.3818 3038.2115 3038.4890 3047.0474 3047.5882 3049.4930 3049.9950 3052.6206 3054.4071 1.0587 1.0148 2.5042 2.2792 1.2107 1.0166 2.5765 2.3906 1.8468 1.0264 1.0306 2.4388 2.6145 2.6035 2.5346 3.0108 2.9150 2.9171 3.7633 3.7621 4.0827 3.4240 3.4182 3.0281 3.1246 3.1259 2.7662 2.4529 2.4550 1.6085 1.5460 1.5700 1.5172 1.5162 1.7032 1.5359 1.7776 1.8775 1.8736 2.1731 2.1688 3.8018 5.2866 5.3071 4.5502 4.4358 1.3120 1.3074 1.3325 1.3239 1.2011 1.1782 4.2461 1.0466 1.0436 1.0474 1.0462 1.0493 1.0480 1.0486 1.0499 1.0652 1.0592 1.4820 1.1982 2.7294 1.0356 1.0356 1.0355 1.0355 1.0357 1.0356 1.0989 1.0989 1.0989 1.0991 1.0989 1.0989 1.0978 1.0978 1.0975 1.0975 1.0972 1.0975 0.0092 0.0095 0.0266 0.0250 0.0151 0.0129 0.0340 0.0341 0.0268 0.0158 0.0170 0.0477 0.0611 0.0616 0.0689 0.3221 0.3310 0.3322 0.6061 0.6064 0.7725 0.8193 0.8182 0.8150 0.9240 0.9283 0.8784 0.8790 0.8803 0.7441 1.0009 1.0168 0.9829 0.9828 1.1047 1.0114 1.2160 1.2918 1.2908 1.5329 1.5307 3.3096 5.1239 5.1505 4.6767 4.5647 1.4741 1.4703 1.5107 1.5019 1.3648 1.3513 5.0192 1.3041 1.3076 1.3193 1.3192 1.3305 1.3293 1.3310 1.3346 1.3628 1.3566 1.9062 1.5565 3.6025 5.3190 5.3197 5.3265 5.3269 5.3287 5.3475 5.9548 5.9619 5.9635 5.9663 5.9763 5.9777 6.0052 6.0074 6.0133 6.0152 6.0239 6.0326 0.0001 0.1458 0.0000 0.0000 0.2523 0.0003 0.0000 0.4445 0.4332 0.0001 0.0844 0.0045 3.0178 3.0874 0.1154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8256 0.8268 0.0001 0.0003 0.0004 2.9666 12.3326 12.3121 0.0004 0.2573 2.8044 16.1270 16.2025 15.0814 0.0059 0.0004 0.0059 0.0036 0.0450 0.0478 0.0000 0.0000 0.0000 0.7599 0.8230 0.0071 0.0271 3.8852 3.9446 36.1059 0.0010 0.0742 0.0001 0.1978 0.0000 0.0020 18.9394 0.0185 0.0526 22.7164 7.0110 10.4460 0.0380 53.3546 0.0000 0.0789 0.1166 119.4583 119.9966 103.4706 0.0108 0.0006 0.0029 0.0010 0.5101 91.6161 91.2312 0.0402 0.3514 50.7285 48.6575 90.7749 0.2741 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 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