Gaussian 09 GINC-KIMIK2124 CBGUSER 000005592 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.15809999999988 0 1 AuxInfo=1/0/N:19,18,17,11,7,6,10,14,13,12,8,16,15,9,5,3,4,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39OOOO1CCCC3C3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s1s8;s5;s5;s8;s9;s13;s2s12s14;s3s4s10;s12;s13;s14;s6;s6;s7;s7;s10;s10;s11;s11;s11;s17;s17;s17;s18;s18;s18;s19;s19;s19;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4433.inp" -scrdir="/scratch/" chk=000005592.chk nprocshared=8 mem=31GB #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 000005592 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 17 17 17 18 18 18 19 19 19 5 9 15 38 16 39 16 6 10 11 7 20 21 8 22 23 9 12 13 16 24 25 26 27 28 15 17 14 18 15 19 29 30 31 32 33 34 35 36 37 1.4402 1.3698 1.3644 0.97 1.3578 0.9809 1.2219 1.5373 1.5357 1.5362 1.5221 1.0978 1.0966 1.4998 1.0958 1.0961 1.3999 1.4014 1.3979 1.5011 1.097 1.0974 1.0948 1.0963 1.0949 1.3951 1.4977 1.3941 1.4974 1.3927 1.4958 1.0945 1.0952 1.0949 1.0952 1.0957 1.0942 1.0949 1.0927 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 15 16 1 1 1 6 6 10 5 5 5 7 7 20 6 6 6 8 8 22 7 7 9 1 1 8 5 5 5 16 16 24 5 5 5 26 26 27 8 8 15 9 9 14 13 13 15 2 2 12 3 3 4 12 12 12 29 29 30 13 13 13 32 32 33 14 14 14 35 35 36 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 9 38 39 6 10 11 10 11 11 7 20 21 20 21 21 8 22 23 22 23 23 9 12 12 8 13 13 16 24 25 24 25 25 26 27 28 27 28 28 15 17 17 14 18 18 15 19 19 12 14 14 4 10 10 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 117.1688 110.9124 111.8757 111.7507 105.8603 108.9066 108.805 112.7322 108.5093 111.4023 110.3978 111.2159 106.788 109.8838 106.963 110.1734 107.9011 110.2141 111.2697 109.3256 107.922 121.0023 119.7917 119.1889 123.9722 115.8463 120.174 111.3967 110.6427 111.2203 110.1624 106.2846 106.9565 112.0174 110.596 111.4378 105.8402 108.336 108.3876 120.4921 120.6883 118.8189 120.1786 120.0262 119.7942 119.9548 120.2729 119.7721 120.0533 119.9538 119.9928 123.7654 109.4406 126.794 113.0657 110.9676 110.048 105.6788 107.682 109.2238 110.3047 110.7607 113.5047 109.7514 106.9035 105.4207 110.0402 114.1784 110.8704 107.8883 109.1385 104.4872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 38 38 39 39 1 1 1 10 10 10 11 11 11 1 1 1 6 6 6 11 11 11 1 1 1 6 6 6 10 10 10 5 5 5 20 20 20 21 21 21 6 6 22 22 23 23 7 7 12 12 7 7 9 9 1 1 8 8 5 5 24 24 25 25 8 8 17 17 8 8 8 15 15 15 9 9 18 18 9 9 9 14 14 14 13 13 19 19 13 13 13 15 15 15 1 1 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 5 5 5 9 9 15 15 16 16 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 14 14 14 14 18 18 18 18 18 18 15 15 15 15 19 19 19 19 19 19 6 10 11 8 13 12 14 4 10 7 20 21 7 20 21 7 20 21 16 24 25 16 24 25 16 24 25 26 27 28 26 27 28 26 27 28 8 22 23 8 22 23 8 22 23 9 12 9 12 9 12 1 13 1 13 15 17 15 17 14 18 14 18 3 4 3 4 3 4 2 14 2 14 29 30 31 29 30 31 15 19 15 19 32 33 34 32 33 34 2 12 2 12 35 36 37 35 36 37 -39.308 -157.6116 85.8913 11.5768 -169.4215 160.9738 -19.0617 0.0826 -179.8899 57.4046 -61.0669 -179.6383 173.9363 55.4648 -63.1065 -65.6477 175.8808 57.3094 60.2452 -176.8525 -58.1279 -60.0001 62.9022 -178.3733 177.0106 -60.0871 58.6374 -59.8038 58.0033 178.6396 64.8204 -177.3726 -56.7362 -174.5941 -56.7871 63.8493 -45.5348 -167.1898 75.1946 75.0797 -46.5753 -164.1909 -169.2512 69.0938 -48.5217 18.8953 -162.6209 138.5268 -42.9894 -102.3657 76.1181 -0.8622 -179.8229 -179.355 1.6843 -179.7439 -0.035 -1.2325 178.4764 179.8246 0.1775 -1.133 179.2199 119.8263 -60.1452 -3.3507 176.6778 -118.8776 61.1509 -179.816 0.2196 0.4697 -179.4947 -164.686 -46.1481 74.8623 15.0278 133.5656 -105.424 0.1049 -179.7441 179.7528 -0.0962 110.369 -127.9215 -9.5645 -69.2795 52.4301 170.787 -179.6137 0.3508 0.236 -179.7995 -103.5635 17.9141 135.6018 76.5873 -161.9351 -44.2474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60490 LenC2= 10890 LenP2D= 35272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.31D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00207 0.00302 0.00398 0.00650 0.00732 0.00804 0.00978 0.01218 0.01490 0.01545 0.01605 0.01696 0.01797 0.02101 0.02130 0.02161 0.02187 0.02235 0.03480 0.03737 0.04049 0.04229 0.04435 0.05022 0.05442 0.05517 0.05582 0.05746 0.06344 0.07058 0.07112 0.07168 0.07183 0.07251 0.07262 0.08120 0.08432 0.09430 0.09593 0.10036 0.11286 0.12730 0.15027 0.15420 0.15933 0.15960 0.15990 0.16000 0.16001 0.16001 0.16005 0.16019 0.16027 0.16064 0.16183 0.16319 0.16354 0.17473 0.19838 0.23060 0.23774 0.24667 0.24810 0.24996 0.25009 0.25039 0.25208 0.25502 0.26591 0.27015 0.28002 0.29074 0.29482 0.31109 0.31391 0.32613 0.32723 0.33130 0.33360 0.33920 0.33991 0.34069 0.34103 0.34141 0.34159 0.34166 0.34193 0.34211 0.34220 0.34244 0.34249 0.34292 0.34330 0.34362 0.34506 0.34594 0.35107 0.38576 0.40747 0.42637 0.45093 0.45557 0.46573 0.48085 0.49589 0.50591 0.51339 0.52453 0.53512 0.93395 RFO step: Lambda=-1.23475518D-07. 1 2 3 0.00172671 0.00000293 0.00000000 0.00000257 0.00000005 0.00000005 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 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 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 2.82274 2.68558 2.68177 1.86791 2.65976 1.88213 2.35857 2.92047 2.94122 2.91796 2.91640 2.08462 2.09109 2.87831 2.09056 2.09764 2.68096 2.68628 2.68778 2.86878 2.08835 2.08278 2.08381 2.08558 2.08975 2.67138 2.86751 2.68336 2.87290 2.68880 2.87443 2.07857 2.09068 2.09410 2.09153 2.09131 2.07773 2.09688 2.07823 2.09824 2.05161 1.92512 1.89571 1.90239 1.80385 1.90057 1.97611 1.96354 1.90949 1.94216 1.88897 1.90800 1.92481 1.92337 1.87495 1.96050 1.90329 1.92619 1.91309 1.91659 1.84026 2.10350 2.09845 2.08124 2.13431 2.01284 2.13571 1.99719 1.89540 1.90741 1.90914 1.85335 1.89925 1.93975 1.92201 1.93190 1.88292 1.88992 1.89595 2.06622 2.11678 2.10016 2.06481 2.09090 2.12746 2.07899 2.12882 2.07537 2.03388 2.11019 2.13906 2.11942 1.96045 2.20278 1.92792 1.94671 1.94552 1.89330 1.88104 1.86668 1.94798 1.94608 1.92690 1.87285 1.88691 1.88037 1.95229 1.94784 1.95574 1.86266 1.88073 1.85916 -0.78836 -2.89474 1.35963 0.27855 -2.88962 -3.10128 0.05142 0.05264 -3.12227 1.03973 -1.07786 -3.11498 3.03684 0.91925 -1.11786 -1.07014 3.09545 1.05834 0.73484 2.87312 -1.34050 -1.32066 0.81763 2.88720 2.75733 -1.38757 0.68199 -1.11020 0.97535 3.07213 1.00071 3.08626 -1.10014 -3.07012 -0.98457 1.11221 -0.78088 -2.90522 1.36425 1.31564 -0.80870 -2.82241 -2.90042 1.25842 -0.75529 0.26332 -2.87418 2.38207 -0.75544 -1.88720 1.25848 0.00277 -3.11038 3.14031 0.02716 3.12018 -0.01470 -0.01737 3.13093 -3.12944 0.00619 -0.01445 3.12119 1.20920 -1.96763 -0.92161 2.18475 -2.96842 0.13794 -3.13444 -0.00415 0.00051 3.13080 -3.00729 -0.90020 1.18508 0.14114 2.24822 -1.94968 -0.00734 3.13607 3.14034 0.00057 2.10865 -2.08017 0.00950 -1.03912 1.05525 -3.13828 -3.13662 0.01676 0.00321 -3.12660 -2.08028 0.00524 2.08865 1.06312 -3.13454 -1.05112 -0.00008 0.00000 0.00003 0.00001 -0.00005 0.00001 0.00013 -0.00001 -0.00008 0.00005 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00004 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00000 0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 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0.00010 0.00004 0.00009 -0.00098 -0.00095 -0.00093 -0.00096 -0.00093 -0.00091 -0.00003 -0.00010 -0.00007 -0.00015 0.00024 0.00022 0.00017 0.00028 0.00026 0.00022 -0.00015 -0.00003 -0.00003 0.00001 -0.00011 0.00002 0.00017 -0.00004 -0.00038 0.00022 -0.00004 -0.00002 0.00003 0.00004 0.00006 0.00003 0.00002 -0.00004 0.00007 -0.00003 0.00015 -0.00002 -0.00002 0.00000 -0.00002 0.00005 0.00005 -0.00005 0.00006 0.00004 0.00006 -0.00002 -0.00004 0.00005 0.00007 -0.00003 -0.00005 0.00010 0.00004 -0.00010 0.00001 0.00009 -0.00010 -0.00018 -0.00005 0.00009 0.00039 -0.00010 -0.00015 -0.00014 -0.00011 0.00015 0.00019 -0.00003 -0.00006 0.00018 -0.00002 0.00004 -0.00008 -0.00001 -0.00011 -0.00003 -0.00002 0.00006 -0.00020 0.00019 0.00001 0.00067 0.00012 -0.00005 -0.00048 -0.00012 -0.00017 -0.00003 -0.00012 -0.00006 0.00011 -0.00001 0.00012 -0.00006 0.00007 -0.00001 -0.00007 0.00007 0.00000 0.00007 -0.00013 0.00006 -0.00008 0.00009 0.00000 -0.00013 0.00022 -0.00009 -0.00004 -0.00002 -0.00009 0.00021 0.00000 -0.00005 -0.00008 0.00001 -0.00009 -0.00017 0.00001 0.00034 0.00023 -0.00014 -0.00011 -0.00024 0.00005 0.00022 -0.00100 -0.00134 -0.00118 0.00093 0.00092 -0.00596 -0.00669 -0.00023 -0.00048 0.00026 0.00018 0.00023 0.00032 0.00024 0.00029 0.00034 0.00026 0.00031 0.00162 0.00154 0.00138 0.00166 0.00159 0.00142 0.00163 0.00155 0.00139 -0.00052 -0.00048 -0.00044 -0.00075 -0.00071 -0.00067 -0.00043 -0.00039 -0.00036 0.00032 0.00033 0.00045 0.00022 0.00023 0.00036 0.00025 0.00025 0.00038 -0.00038 -0.00018 -0.00035 -0.00015 -0.00054 -0.00035 -0.00019 -0.00018 -0.00039 -0.00038 -0.00004 0.00012 0.00015 0.00032 0.00005 0.00025 0.00004 0.00024 -0.00262 -0.00289 -0.00288 -0.00315 -0.00237 -0.00264 -0.00033 0.00041 -0.00049 0.00025 0.00048 0.00070 0.00057 0.00064 0.00087 0.00074 0.00051 0.00069 0.00031 0.00048 -0.00245 -0.00272 -0.00234 -0.00224 -0.00251 -0.00214 0.00002 -0.00075 -0.00015 -0.00093 0.00256 0.00230 0.00241 0.00273 0.00248 0.00258 2.82259 2.68555 2.68174 1.86792 2.65965 1.88215 2.35874 2.92043 2.94084 2.91818 2.91636 2.08460 2.09112 2.87835 2.09062 2.09766 2.68098 2.68624 2.68784 2.86875 2.08850 2.08277 2.08379 2.08558 2.08973 2.67144 2.86756 2.68331 2.87295 2.68884 2.87449 2.07855 2.09064 2.09415 2.09161 2.09129 2.07768 2.09698 2.07827 2.09814 2.05162 1.92522 1.89561 1.90221 1.80380 1.90066 1.97650 1.96343 1.90934 1.94202 1.88887 1.90815 1.92500 1.92334 1.87489 1.96068 1.90327 1.92623 1.91301 1.91657 1.84015 2.10346 2.09842 2.08129 2.13411 2.01303 2.13573 1.99786 1.89552 1.90736 1.90866 1.85323 1.89908 1.93972 1.92189 1.93184 1.88303 1.88991 1.89607 2.06616 2.11685 2.10015 2.06474 2.09096 2.12746 2.07906 2.12868 2.07544 2.03380 2.11028 2.13906 2.11929 1.96066 2.20268 1.92787 1.94670 1.94543 1.89351 1.88104 1.86664 1.94790 1.94610 1.92681 1.87268 1.88692 1.88071 1.95251 1.94770 1.95563 1.86242 1.88078 1.85938 -0.78936 -2.89608 1.35844 0.27949 -2.88869 -3.10724 0.04473 0.05241 -3.12275 1.03999 -1.07767 -3.11474 3.03716 0.91949 -1.11758 -1.06980 3.09572 1.05865 0.73645 2.87467 -1.33912 -1.31899 0.81922 2.88862 2.75895 -1.38602 0.68338 -1.11072 0.97487 3.07168 0.99997 3.08556 -1.10082 -3.07054 -0.98496 1.11185 -0.78056 -2.90490 1.36470 1.31586 -0.80847 -2.82206 -2.90017 1.25868 -0.75491 0.26294 -2.87436 2.38172 -0.75559 -1.88774 1.25813 0.00258 -3.11056 3.13993 0.02679 3.12014 -0.01458 -0.01722 3.13124 -3.12939 0.00645 -0.01441 3.12142 1.20657 -1.97052 -0.92449 2.18160 -2.97079 0.13530 -3.13477 -0.00374 0.00002 3.13105 -3.00681 -0.89950 1.18564 0.14178 2.24909 -1.94895 -0.00683 3.13676 3.14065 0.00105 2.10620 -2.08288 0.00715 -1.04136 1.05274 -3.14041 -3.13660 0.01600 0.00305 -3.12753 -2.07773 0.00754 2.09106 1.06586 -3.13206 -1.04854 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000016 0.009279 0.001727 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.741537e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 17 17 17 18 18 18 19 19 19 5 9 15 38 16 39 16 6 10 11 7 20 21 8 22 23 9 12 13 16 24 25 26 27 28 15 17 14 18 15 19 29 30 31 32 33 34 35 36 37 1.4937 1.4211 1.4191 0.9885 1.4075 0.996 1.2481 1.5454 1.5564 1.5441 1.5433 1.1031 1.1066 1.5231 1.1063 1.11 1.4187 1.4215 1.4223 1.5181 1.1051 1.1022 1.1027 1.1036 1.1058 1.4136 1.5174 1.42 1.5203 1.4229 1.5211 1.0999 1.1063 1.1081 1.1068 1.1067 1.0995 1.1096 1.0998 1.1103 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 5 15 16 1 1 1 6 6 10 5 5 5 7 7 20 6 6 6 8 8 22 7 7 9 1 1 8 5 5 5 16 16 24 5 5 5 26 26 27 8 8 15 9 9 14 13 13 15 2 2 12 3 3 4 12 12 12 29 29 30 13 13 13 32 32 33 14 14 14 35 35 36 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 9 38 39 6 10 11 10 11 11 7 20 21 20 21 21 8 22 23 22 23 23 9 12 12 8 13 13 16 24 25 24 25 25 26 27 28 27 28 28 15 17 17 14 18 18 15 19 19 12 14 14 4 10 10 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 117.5488 110.3015 108.6162 108.9987 103.3528 108.8947 113.223 112.5024 109.4057 111.2776 108.2303 109.3204 110.2833 110.201 107.4267 112.3287 109.0506 110.3624 109.612 109.8124 105.4392 120.5215 120.232 119.246 122.2869 115.3274 122.3674 114.4307 108.5986 109.2866 109.3856 106.1893 108.8189 111.1396 110.1233 110.69 107.8835 108.2843 108.6301 118.3857 121.2828 120.3303 118.3051 119.7996 121.8944 119.1176 121.9721 118.9102 116.5327 120.9049 122.5592 121.4338 112.3253 126.2098 110.4615 111.5385 111.4701 108.4782 107.7759 106.953 111.6109 111.5023 110.4031 107.3064 108.1123 107.7372 111.8578 111.6031 112.0555 106.7226 107.7581 106.5222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 5 5 38 38 39 39 1 1 1 10 10 10 11 11 11 1 1 1 6 6 6 11 11 11 1 1 1 6 6 6 10 10 10 5 5 5 20 20 20 21 21 21 6 6 22 22 23 23 7 7 12 12 7 7 9 9 1 1 8 8 5 5 24 24 25 25 8 8 17 17 8 8 8 15 15 15 9 9 18 18 9 9 9 14 14 14 13 13 19 19 13 13 13 15 15 1 1 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 5 5 5 9 9 15 15 16 16 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 14 14 14 14 18 18 18 18 18 18 15 15 15 15 19 19 19 19 19 6 10 11 8 13 12 14 4 10 7 20 21 7 20 21 7 20 21 16 24 25 16 24 25 16 24 25 26 27 28 26 27 28 26 27 28 8 22 23 8 22 23 8 22 23 9 12 9 12 9 12 1 13 1 13 15 17 15 17 14 18 14 18 3 4 3 4 3 4 2 14 2 14 29 30 31 29 30 31 15 19 15 19 32 33 34 32 33 34 2 12 2 12 35 36 37 35 36 -45.1696 -165.8562 77.9009 15.9599 -165.5628 -177.69 2.946 3.0158 -178.8931 59.572 -61.7568 -178.475 173.9981 52.6693 -64.0489 -61.3147 177.3565 60.6382 42.103 164.6179 -76.8047 -75.668 46.8469 165.4242 157.9832 -79.502 39.0754 -63.6098 55.8834 176.0199 57.3366 176.8298 -63.0337 -175.9047 -56.4115 63.725 -44.7411 -166.457 78.1657 75.3808 -46.335 -161.7123 -166.1818 72.1023 -43.275 15.0873 -164.6785 136.4825 -43.2833 -108.1285 72.1057 0.1587 -178.2118 179.9268 1.5563 178.7734 -0.8424 -0.9954 179.3888 -179.3038 0.3548 -0.8279 178.8308 69.282 -112.7367 -52.8045 125.1769 -170.0782 7.9032 -179.5904 -0.2379 0.0292 179.3817 -172.3049 -51.5779 67.8998 8.0867 128.8137 -111.7085 -0.4207 179.6836 179.9282 0.0324 120.8169 -119.1847 0.5441 -59.5371 60.4613 -179.8099 -179.7152 0.96 0.1838 -179.1411 -119.1915 0.3001 119.6709 60.9126 -179.5958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.15809999999988 AuxInfo=1/0/N:19,18,17,11,7,6,10,14,13,12,8,16,15,9,5,3,4,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39OOOO1CCCC3C3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s1s8;s5;s5;s8;s9;s13;s2s12s14;s3s4s10;s12;s13;s14;s6;s6;s7;s7;s10;s10;s11;s11;s11;s17;s17;s17;s18;s18;s18;s19;s19;s19;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.523451 0.000000 4.077171 8.805383 0.000000 2.798839 7.390378 2.276142 0.000000 1.440207 6.373616 3.438249 3.067666 0.000000 2.465436 6.116536 3.448587 3.536764 1.537296 0.000000 2.941683 4.900530 4.900932 4.637341 2.527446 1.522142 0.000000 2.445234 3.672411 5.446476 4.513401 2.823013 2.478080 1.499796 0.000000 1.369847 4.156590 5.074063 3.708594 2.398406 2.788607 2.524243 1.399864 0.000000 2.375176 7.722414 2.335304 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0.13964 0.19971 0.11388 1.17420 0.81422 0.72547 0.70272 0.93688 0.92994 0.86779 0.24349 0.23394 0.14082 1.17426 0.81384 0.74603 0.41352 0.91681 0.90114 0.81512 -0.11845 -0.04437 0.22353 1.17426 0.81382 0.74738 0.40185 0.91837 0.90305 0.81062 -0.12967 -0.02584 0.21899 1.17423 0.81388 0.74457 0.37484 0.91687 0.89983 0.82845 -0.08878 -0.09798 0.21614 1.17427 0.81380 0.76303 0.31642 0.77894 0.96742 0.85224 0.04772 0.18257 0.19173 1.17458 0.81385 0.81004 0.21638 0.77054 0.79071 0.90339 0.10536 0.12902 0.13540 1.17413 0.81428 0.72226 0.72093 0.95077 0.88731 0.92048 0.27425 0.17606 0.21862 1.17413 0.81426 0.72174 0.71793 0.95713 0.88347 0.91792 0.30993 0.17595 0.20202 1.17412 0.81428 0.71886 0.74029 0.91588 0.92073 0.92597 0.23231 0.22633 0.24266 0.51800 0.23801 0.51681 0.25651 0.51749 0.24258 0.51810 0.24572 0.51091 0.25174 0.50955 0.24420 0.51405 0.23835 0.51221 0.25379 0.51379 0.26887 0.51160 0.20853 0.51591 0.26165 0.51342 0.25850 0.51411 0.26269 0.51431 0.26034 0.51090 0.19917 0.51270 0.24569 0.51428 0.20819 0.51381 0.25805 0.49226 0.13829 0.47990 0.14793 -1.2284 0.7956 -0.3169 1.4974 -102.1158 -110.9304 -107.9322 -11.5410 1.1043 1.1619 4.8770 -3.9376 -0.9394 -11.5410 1.1043 1.1619 -15.0952 1.4377 24.2659 10.4519 -46.6250 32.4985 -29.6988 0.9108 -4.6199 -5.7877 -4360.4471 -1681.4695 -636.5749 -69.5718 -88.7484 12.4449 0.1718 -105.2702 -2.2553 -1050.9622 -737.0137 -394.6153 -38.0533 9.7623 4.7096 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 0 244.15809999999988 AuxInfo=1/0/N:19,18,17,11,7,6,10,14,13,12,8,16,15,9,5,3,4,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39OOOO1CCCC3C3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s1s8;s5;s5;s8;s9;s13;s2s12s14;s3s4s10;s12;s13;s14;s6;s6;s7;s7;s10;s10;s11;s11;s11;s17;s17;s17;s18;s18;s18;s19;s19;s19;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.625463 0.000000 3.346966 8.022505 0.000000 3.291206 8.535691 2.317549 0.000000 1.493732 6.491228 3.109470 3.539809 0.000000 2.474406 6.224953 3.110997 4.428295 1.545448 0.000000 2.953441 4.962494 4.421093 5.638287 2.549743 1.543293 0.000000 2.487229 3.710587 4.777548 5.557716 2.893775 2.547118 1.523136 0.000000 1.421149 4.205353 4.312226 4.542465 2.492893 2.858532 2.554900 1.418702 0.000000 2.393230 7.875341 2.430830 2.470014 1.556427 2.589944 3.949597 4.342324 3.726108 0.000000 2.471714 6.762382 4.580615 4.682795 1.544120 2.568918 3.066693 3.416116 3.158847 2.530573 0.000000 3.769920 2.409277 6.032122 6.823527 4.307491 3.861373 2.553626 1.421520 2.450308 5.759012 4.665472 0.000000 2.402505 3.758125 5.242139 5.052722 3.755697 4.265567 3.878134 2.489210 1.422311 4.785492 4.284967 2.875085 0.000000 3.705934 2.472374 6.394451 6.409533 4.921966 5.150886 4.378469 2.855638 2.440202 6.093736 5.333372 2.487533 1.419974 0.000000 4.206465 1.419131 6.710093 7.156581 5.112971 4.963267 3.838407 2.435108 2.786782 6.471829 5.459880 1.413636 2.450942 1.422852 0.000000 2.727461 8.055497 1.407485 1.248100 2.584869 3.280287 4.605491 4.774869 3.996906 1.518095 3.878080 6.114023 4.826519 6.144909 6.666491 0.000000 5.048725 2.814134 6.931091 8.036980 5.273786 4.481854 2.976489 2.561921 3.853488 6.750048 5.521662 1.517422 4.392268 3.869307 2.543108 7.194969 0.000000 2.786018 5.042816 5.382572 4.545707 4.253006 5.123181 5.096840 3.868489 2.546248 4.868068 4.786794 4.394850 1.520271 2.570742 3.862728 4.698679 5.912195 0.000000 4.974775 2.889333 7.588112 7.337720 6.298973 6.635603 5.898427 4.375621 3.856633 7.352474 6.664981 3.858176 2.572425 1.521080 2.535897 7.275684 5.073611 3.028639 0.000000 2.709491 6.409114 2.332851 4.049445 2.161478 1.103135 2.186097 2.931168 3.115189 2.756335 3.503857 4.159272 4.399656 5.286352 5.165062 2.909928 4.807979 5.171392 6.713176 0.000000 3.432702 7.118792 3.517786 4.971856 2.178180 1.106557 2.187610 3.489348 3.914658 2.864617 2.815542 4.715059 5.331738 6.196771 5.917014 3.751495 5.092900 6.158740 7.694325 1.781159 0.000000 3.859146 5.032308 4.738750 6.281817 3.488933 2.172591 1.106278 2.162161 3.356292 4.735911 4.124068 2.746650 4.565998 4.860450 4.103217 5.212521 2.710900 5.857404 6.342902 2.428883 2.594712 0.000000 3.572631 5.255681 5.277694 6.363357 2.957031 2.192274 1.110022 2.167533 3.200337 4.395341 2.903403 2.941025 4.464106 4.882513 4.243467 5.319733 3.090285 5.685404 6.376959 3.089266 2.435456 1.763469 0.000000 3.350305 8.589994 2.644827 3.191617 2.177356 2.724148 4.206549 4.931137 4.569085 1.105107 2.920273 6.345620 5.747034 6.992490 7.218179 2.153968 7.150584 5.944053 8.317248 2.907704 2.559268 4.868402 4.544698 0.000000 2.763406 8.330591 3.331704 2.567159 2.184129 3.515579 4.727368 4.952440 4.150032 1.102162 2.602478 6.337911 5.021978 6.388178 6.917992 2.110066 7.419346 4.852569 7.536548 3.808169 3.769023 5.622773 5.036678 1.794944 0.000000 2.765153 5.972640 5.292335 5.522013 2.197363 2.815812 2.710153 2.905638 2.927221 3.503024 1.102707 3.951347 3.997299 4.811442 4.762488 4.722232 4.721656 4.754691 6.156566 3.828192 3.158310 3.779342 2.305415 3.912648 3.645452 0.000000 2.687845 7.180202 4.993792 4.559935 2.185161 3.520473 4.043547 4.103577 3.515253 2.739333 1.103641 5.297799 4.364139 5.502517 5.866544 4.016270 6.304597 4.544085 6.678768 4.329247 3.831266 5.128116 3.918920 3.302206 2.356468 1.783653 0.000000 3.440040 7.626666 4.900287 5.197877 2.194039 2.855068 3.495571 4.207668 4.160640 2.809413 1.105847 5.435441 5.358434 6.367393 6.370431 4.294737 6.080604 5.876932 7.731226 3.830859 2.653244 4.429836 3.144934 2.773917 2.901296 1.789973 1.794628 0.000000 5.908706 2.309553 7.921658 8.935507 6.266165 5.559169 4.057870 3.462545 4.610734 7.753950 6.444445 2.163181 4.873658 4.048653 2.627424 8.161892 1.099932 6.373104 4.991882 5.862862 6.188114 3.798710 4.110749 8.204894 8.374825 5.576194 7.151358 7.042699 0.000000 5.228558 3.665213 7.157468 8.281451 5.187107 4.380239 2.844443 2.840042 4.188867 6.697488 5.184067 2.181561 4.916688 4.563902 3.328359 7.356551 1.106338 6.408613 5.825587 4.913972 4.798951 2.668921 2.562927 6.987468 7.331348 4.309183 6.023319 5.593243 1.790311 0.000000 5.343873 3.487727 6.684995 8.059688 5.477804 4.435430 3.051161 2.945923 4.263660 6.848274 5.950669 2.182086 4.911194 4.484544 3.230520 7.162311 1.108149 6.401731 5.695227 4.562142 4.982629 2.401810 3.370022 7.156488 7.642963 5.289383 6.820330 6.431368 1.783841 1.779591 0.000000 3.561558 5.279648 6.367283 5.337105 4.932976 5.919658 5.801354 4.535723 3.290184 5.568813 5.167712 4.924000 2.185323 2.902916 4.238710 5.556802 6.415413 1.106792 3.003092 6.102802 6.910450 6.626552 6.234659 6.647468 5.379637 5.048051 4.755081 6.261503 6.768454 6.847338 7.043493 0.000000 3.539793 5.286684 5.587675 4.735787 5.028657 5.766429 5.768537 4.517274 3.279377 5.503298 5.753934 4.915834 2.183877 2.907144 4.241366 5.042476 6.405438 1.106676 3.014427 5.621559 6.833286 6.397333 6.478895 6.573483 5.555621 5.763948 5.553515 6.824244 6.801188 7.039985 6.784501 1.782826 0.000000 2.260266 5.903284 4.665290 3.563318 3.639985 4.716778 5.008108 4.036499 2.618381 3.986011 4.242519 4.868924 2.164615 3.470294 4.615443 3.797438 6.362351 1.099488 4.111901 4.759123 5.681994 5.843627 5.600133 5.086281 3.872047 4.452772 3.905120 5.283248 6.966766 6.748833 6.785574 1.786193 1.781852 0.000000 5.650408 2.889051 7.925285 7.832158 6.973237 7.140865 6.369680 4.878918 4.501322 7.999068 7.492682 4.211643 3.307071 2.191281 2.870534 7.775218 5.270225 3.782662 1.109622 7.082675 8.212535 6.648380 6.942325 8.938250 8.280385 6.999441 7.590279 8.540024 5.080617 6.160822 5.741620 3.917913 3.496909 4.845261 0.000000 4.968577 3.977969 7.537505 6.967954 6.389243 6.935687 6.414119 4.915755 4.098281 7.261502 6.778096 4.664499 2.684056 2.180576 3.460648 7.086866 5.994836 2.534975 1.099751 6.976923 8.009330 6.958288 6.929564 8.292333 7.326007 6.407247 6.634441 7.876301 6.013041 6.700800 6.591196 2.336336 2.355735 3.625144 1.772843 0.000000 5.663487 2.879981 8.493819 8.211799 6.901361 7.261732 6.395208 4.893709 4.509144 8.042077 7.046791 4.219420 3.312529 2.194295 2.869246 8.118675 5.278769 3.789672 1.110340 7.468808 8.272188 6.865557 6.708644 8.989606 8.160929 6.416064 7.021905 8.090715 5.033668 5.933753 6.043009 3.495771 3.936071 4.851194 1.793229 1.771111 0.000000 6.050203 0.988456 8.534182 8.840367 7.064338 6.949659 5.778771 4.422157 4.660842 8.384698 7.329675 3.245192 3.920399 2.510730 1.991074 8.487217 3.798814 4.991157 2.362330 7.101305 7.893998 5.920760 6.097410 9.177475 8.760940 6.570506 7.626843 8.257828 3.266167 4.624596 4.453098 5.095168 5.122428 5.960803 2.243867 3.452885 2.190653 0.000000 3.951336 8.340771 0.995979 2.379997 3.983530 3.991766 5.179535 5.372287 4.823850 3.288322 5.474743 6.527368 5.558746 6.668395 7.072260 1.966721 7.464491 5.560372 7.737284 3.108169 4.462071 5.412683 6.110536 3.569267 4.060487 6.157256 5.812350 5.859992 8.401901 7.806273 7.163151 6.582727 5.570872 4.881666 7.973172 7.621546 8.712772 8.785511 0.000000 0.6179601 0.2495083 0.2056885 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= 224 224 224 224 224 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60490 LenC2= 10857 LenP2D= 35034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.69D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 224 224 224 224 224 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -882.903970027525 -882.960459374531 -0.056489347006 -883.222110329033 -0.261650954501 -882.085153981015 1.136956348018 -883.241934609509 -1.156780628494 -883.364274301842 -0.122339692334 -883.365828617531 -0.001554315688 -883.366180234802 -0.000351617271 -883.366231701798 -0.000051466996 -883.366237609195 -0.000005907397 -883.366102658737 0.000134950458 -883.366102835428 -0.000000176692 -883.366103072196 -0.000000236768 -883.366103246573 -0.000000174377 -883.366103291535 -0.000000044962 -883.366103293069 -0.000000001534 -883.366103293232 -0.000000000163 -883.366103293280 -0.000000000048 -883.366103293 18 8.804896308042e+02 -5.137541363554e+03 1.836816212090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206523. IVT= 180548 IEndB= 180548 NGot= 4160749568 MDV= 3807706126 LenX= 3807706126 LenY= 3807652785 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.83272506e-01 3.13010920e-01 -1.24692718e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014414721 -0.014244034 -0.004495337 0.028121142 0.026042530 0.006131546 -0.026976756 0.021505322 0.010204518 0.018262569 -0.029887608 0.023067809 -0.021191260 0.013003915 -0.008382981 0.003253626 0.003363703 0.002487574 -0.003423541 -0.000295510 -0.000457927 0.001967810 0.006074101 -0.000416950 0.017626537 0.003108019 0.005137318 -0.004416058 -0.006227889 -0.004671370 0.003350248 0.000475860 -0.003111963 0.011895160 0.010862636 0.000499617 -0.006742368 -0.011657141 -0.001575491 -0.003053215 -0.014610885 -0.005846955 -0.023687886 -0.004900450 -0.002695517 -0.000634563 0.010263331 -0.027100749 0.003690222 0.006785325 -0.002281576 -0.009041828 -0.007375134 0.000859380 0.007758542 -0.002179605 -0.003249823 -0.003953347 -0.004997334 0.004092252 -0.005760794 0.001299141 -0.003041130 0.004035985 0.005351218 0.002174759 0.001155256 0.007632343 -0.005146465 -0.000346117 0.003405302 0.000646166 0.003995128 -0.004053687 -0.006136621 0.005926779 0.003520620 0.000847169 -0.002752498 -0.005152534 -0.001449987 -0.004125208 0.004999085 -0.000979114 0.004708546 -0.004454071 0.001799910 -0.005336665 0.006257661 -0.001508810 -0.002246315 0.006583136 0.006521689 0.004005325 -0.006185870 -0.005372970 0.004570855 -0.005881467 0.001716603 -0.004497497 0.005037305 -0.000521208 0.005194855 -0.005794097 0.007692663 -0.004735085 -0.003097372 0.000369287 0.009203929 0.002043331 -0.001389707 0.009803351 -0.011905506 0.003156862 -0.001190143 -0.004713688 0.012427532 0.029887608 0.009303810 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -883.389598155234 -883.389608439500 -0.000010284266 -883.389608411508 0.000000027992 -883.389608497744 -0.000000086236 -883.389608514192 -0.000000016449 -883.389608520820 -0.000000006628 -883.389608520904 -0.000000000084 -883.389608520859 0.000000000045 -883.389608520900 -0.000000000042 -883.389608521 9 8.790938460654e+02 -5.085306377518e+03 1.811483255100e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206523. IVT= 180548 IEndB= 180548 NGot= 4160749568 MDV= 3807706126 LenX= 3807706126 LenY= 3807652785 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809102 -18.778694 -18.775242 -18.764129 -10.038175 -9.976407 -9.945455 -9.942613 -9.919451 -9.905477 -9.902563 -9.901761 -9.901521 -9.900632 -9.899703 -9.897023 -9.893094 -9.878602 -9.876231 -1.014092 -0.954683 -0.952171 -0.933517 -0.774705 -0.752051 -0.722752 -0.693577 -0.674083 -0.655813 -0.639062 -0.623872 -0.585475 -0.572973 -0.562207 -0.549319 -0.503840 -0.498014 -0.467712 -0.454377 -0.441120 -0.428503 -0.414201 -0.408019 -0.401464 -0.392535 -0.387497 -0.377318 -0.365798 -0.363854 -0.362988 -0.354375 -0.349824 -0.347818 -0.345529 -0.341841 -0.336608 -0.331865 -0.328141 -0.318885 -0.316740 -0.311289 -0.306418 -0.291360 -0.287255 -0.282826 -0.271196 -0.257044 -0.233156 -0.229704 -0.195313 -0.162564 -0.051003 -0.023673 -0.001339 0.037361 0.039143 0.056906 0.077679 0.092952 0.100035 0.104647 0.106871 0.113720 0.120194 0.122480 0.126671 0.135552 0.138345 0.138520 0.141883 0.150279 0.154723 0.158319 0.162923 0.168306 0.174974 0.178821 0.183895 0.184586 0.191632 0.197671 0.200365 0.203634 0.214645 0.219332 0.228282 0.231400 0.234225 0.239927 0.261043 0.262221 0.269609 0.280345 0.291583 0.294726 0.296890 0.305683 0.320625 0.322937 0.329132 0.331672 0.339834 0.345929 0.350406 0.353993 0.366867 0.368763 0.383265 0.390139 0.399133 0.404241 0.408426 0.417747 0.430533 0.431768 0.435555 0.441826 0.451518 0.453847 0.464241 0.472087 0.479491 0.494023 0.497445 0.508522 0.520835 0.533503 0.540281 0.554218 0.563831 0.594058 0.603924 0.613372 0.615771 0.630414 0.652531 0.668182 0.691185 0.713721 0.734253 0.752540 0.754400 0.772076 0.791833 0.805839 0.820121 0.841129 0.847721 0.873567 0.884308 0.904054 0.922587 0.924132 0.944652 0.953028 0.963234 0.978997 0.991848 0.998733 1.012451 1.019652 1.029232 1.043298 1.059782 1.079991 1.099192 1.119433 1.126557 1.132918 1.144372 1.157135 1.162862 1.173547 1.186962 1.203202 1.213875 1.243878 1.255648 1.273350 1.286754 1.291085 1.304157 1.330718 1.365323 1.375696 1.390677 1.499789 1.636314 1.687046 1.737959 1.879086 22.323675 22.401093 22.525005 22.587859 22.605405 22.621056 22.637809 22.644403 22.646265 22.649059 22.667411 22.701540 22.713547 22.771582 22.874976 41.455378 41.529438 41.536370 41.619016 29.116227 29.117059 29.115727 29.116995 15.957860 15.961383 15.955074 15.954270 15.954271 15.954703 15.954568 15.954312 15.956259 15.954074 15.955835 15.955931 15.955298 15.955762 15.955626 2.509192 2.555570 2.459342 2.861046 1.555819 1.535058 1.480989 1.518687 1.627339 1.467557 1.374629 1.518304 1.547946 1.687690 1.599477 1.751012 1.566392 1.668103 1.405841 1.381664 1.292081 1.425298 2.000197 1.523005 1.179163 1.420631 1.074557 1.295717 1.314898 1.279899 1.187345 1.075518 1.296593 1.363203 1.327647 1.497746 1.665981 1.553976 1.370731 1.379070 1.226826 1.677150 1.437186 1.835893 1.686811 1.658145 2.252577 1.951940 1.901258 2.436793 1.228413 1.857781 2.302674 1.441811 1.795481 1.508854 1.527948 2.124422 1.168104 1.317814 1.453964 1.263285 1.430934 1.409495 1.102543 1.257434 1.318819 1.223524 1.335658 1.310579 1.272872 1.357216 1.656462 1.686739 1.026546 1.231911 1.234805 1.391709 1.352769 1.290732 1.371331 1.329573 1.281602 1.401364 1.365488 1.447359 1.374372 1.471336 1.441512 1.492964 1.257382 1.474371 1.756690 1.777598 1.479041 1.758655 1.661309 1.462487 1.638908 1.379583 2.022194 1.734015 2.084788 1.797201 2.009727 1.838135 2.040236 2.242068 2.475104 1.958935 1.992550 2.187294 1.824808 1.983486 1.809851 1.838958 2.001687 2.062549 2.101438 2.272418 2.158356 2.055969 1.910294 1.925879 2.870618 2.264618 2.041487 1.839441 1.967263 1.991222 1.733267 2.018737 2.703256 3.168321 3.228020 2.210020 2.001669 2.511339 2.430058 2.447884 2.253609 2.452090 2.474802 2.388068 2.660523 2.739830 2.612077 2.727822 2.578477 2.984804 2.979018 2.995797 2.989755 2.777140 2.991788 2.789449 2.833315 2.865653 2.930642 2.835749 2.824210 2.893266 2.676459 2.650635 2.654437 2.755859 2.720214 2.780889 2.741868 2.855862 2.708283 2.663235 2.771329 2.867974 2.910591 2.769305 2.943569 2.854642 3.021931 2.943697 2.761354 3.009722 2.841685 2.982664 2.983554 2.711738 2.878652 3.001960 4.838729 5.136130 5.055910 5.539452 57.411703 57.405924 57.413664 57.416513 57.408525 57.406304 57.380842 57.395100 57.394964 57.399603 57.393765 57.385378 57.393902 57.400203 57.392002 105.853799 105.844179 105.844487 105.839589 8.790938460654D+02 PT6360.500S 2017-04-14T02:36:52.000+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 31 32 33 34 35 36 37 38 39 O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.256465 -0.418515 -0.400778 -0.192185 0.401533 -0.515567 -0.569257 0.310947 -0.091963 -0.546612 -0.769472 0.158577 0.167163 0.217940 -0.088141 0.150721 -0.859090 -0.874477 -0.911439 0.243992 0.226684 0.239923 0.236187 0.237346 0.246244 0.247598 0.234005 0.217335 0.279869 0.222439 0.228084 0.223199 0.225350 0.289927 0.241607 0.277529 0.228136 0.369452 0.372171 0.00000 -9.97641 -9.94546 -9.94261 -9.91945 -9.90548 -9.90256 -9.90176 -9.90152 -9.90063 -9.89970 -9.89702 -9.89309 -9.87860 -9.87623 -1.01409 -0.95468 -0.95217 -0.93352 -0.77471 -0.75205 -0.72275 -0.69358 -0.67408 -0.65581 -0.63906 -0.62387 -0.58548 -0.57297 -0.56221 -0.54932 -0.50384 -0.49801 -0.46771 -0.45438 -0.44112 -0.42850 -0.41420 -0.40802 -0.40146 -0.39253 -0.38750 -0.37732 -0.36580 -0.36385 -0.36299 -0.35437 -0.34982 -0.34782 -0.34553 -0.34184 -0.33661 -0.33186 -0.32814 -0.31888 -0.31674 -0.31129 -0.30642 -0.29136 -0.28725 -0.28283 -0.27120 -0.25704 -0.23316 -0.22970 -0.19531 -0.16256 -0.05100 -0.02367 -0.00134 0.03736 0.03914 0.05691 0.07768 0.09295 0.10003 0.10465 0.10687 0.11372 0.12019 0.12248 0.12667 0.13555 0.13835 0.13852 0.14188 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37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13233 0.85933 0.93840 0.93926 0.99355 1.14035 1.29215 0.21835 0.34745 0.45920 1.13230 0.85946 0.94567 0.89907 0.99894 1.14788 1.30915 0.25254 0.36438 0.53185 1.13238 0.85936 0.95475 0.88815 1.26554 1.18675 0.98955 0.52138 0.41890 0.20829 1.13255 0.85914 0.97902 0.84787 1.01141 1.05274 1.30943 0.37050 0.20935 0.45308 1.17455 0.81391 0.74874 0.47052 0.78802 0.79574 0.89365 -0.03819 -0.01770 -0.02274 1.17424 0.81416 0.71908 0.65931 0.87832 0.88104 0.92052 0.10664 0.13546 0.20622 1.17423 0.81416 0.71851 0.66448 0.86264 0.89522 0.92585 0.07621 0.16836 0.24309 1.17430 0.81389 0.74407 0.39463 0.90717 0.89086 0.81323 -0.14416 -0.10034 0.22454 1.17437 0.81372 0.75961 0.39048 0.75894 0.94787 0.84445 0.01272 0.17571 0.19837 1.17423 0.81407 0.72679 0.68603 0.89220 0.91981 0.88489 0.13949 0.15411 0.14207 1.17422 0.81425 0.72411 0.71090 0.93200 0.92703 0.86105 0.23742 0.23553 0.13678 1.17432 0.81388 0.74546 0.44214 0.90651 0.89318 0.80428 -0.10391 -0.06024 0.22509 1.17434 0.81388 0.74601 0.44347 0.90171 0.89434 0.79839 -0.12057 -0.03994 0.22263 1.17431 0.81395 0.74178 0.42103 0.90141 0.88270 0.82239 -0.09514 -0.12629 0.23122 1.17440 0.81382 0.76062 0.39843 0.75315 0.95170 0.83821 0.04206 0.13575 0.20890 1.17472 0.81388 0.81260 0.24166 0.70655 0.85858 0.83985 0.17189 0.08134 0.09529 1.17417 0.81430 0.72073 0.73271 0.94858 0.87436 0.91394 0.27126 0.17333 0.21346 1.17417 0.81429 0.72000 0.73137 0.95138 0.87155 0.91471 0.29284 0.17613 0.20731 1.17417 0.81430 0.71664 0.76061 0.90694 0.91223 0.91620 0.24479 0.23956 0.21943 0.50925 0.21516 0.51322 0.28457 0.51246 0.25523 0.51242 0.26285 0.50667 0.26610 0.50823 0.24791 0.51083 0.23883 0.50918 0.25624 0.50900 0.27739 0.50792 0.21131 0.51017 0.27253 0.50808 0.26809 0.50926 0.27028 0.50873 0.26681 0.50722 0.20412 0.50727 0.25572 0.51166 0.21415 0.50762 0.26227 0.48508 0.14758 0.47279 0.14718 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.320368 -0.441236 -0.425051 -0.225083 0.393500 -0.494987 -0.542745 0.281809 -0.076244 -0.533698 -0.753286 0.159291 0.165740 0.232640 -0.077054 0.203643 -0.836842 -0.853748 -0.904885 0.275586 0.202213 0.232310 0.224727 0.227228 0.243855 0.250340 0.234576 0.213601 0.280769 0.217296 0.223827 0.220462 0.224461 0.288665 0.237004 0.274193 0.230113 0.367348 0.380028 0.00000 9.01688441e-02 5.41332782e-01 -1.58115197e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2292 1.3759 -0.4019 1.4516 -107.8246 -113.8735 -107.8484 -17.9202 0.4107 -2.7543 2.0242 -4.0247 2.0004 -17.9202 0.4107 -2.7543 35.9664 26.3106 31.3091 34.6611 -9.1474 4.4716 -28.5074 -6.9078 2.1523 4.2989 -4423.7624 -1901.5303 -582.2407 -373.1718 -88.4513 -176.8481 27.7893 -159.0283 -2.8811 -1186.3375 -809.8920 -406.1060 -39.4273 -16.2745 1.1577 0 -883.3896085 3.735E-9 3.456E-5 1.5049662,-2.9922395,1.4872733,-13.3232589,0.3053142,-2.0477502 C01 [X(C15H20O4)] 0.0901688 0.5413328 -0.1581152 @ -0.000053115 0.000105836 -0.000000414 0.000019060 0.000015471 -0.000026833 0.000022709 -0.000014799 -0.000036348 -0.000028793 -0.000118256 0.000007262 -0.000033237 -0.000118806 0.000067060 0.000020894 0.000025421 0.000017222 -0.000027203 -0.000033926 -0.000022171 0.000018925 0.000002127 0.000000071 -0.000008119 -0.000014777 -0.000015851 0.000138045 0.000011631 -0.000016032 0.000010238 0.000030760 -0.000064983 -0.000014373 0.000019367 -0.000002782 0.000032938 -0.000023243 0.000002416 -0.000037396 0.000002609 -0.000006412 -0.000014551 -0.000019931 0.000006713 -0.000017832 0.000197876 0.000051344 0.000031580 0.000015082 -0.000018954 -0.000040643 -0.000022187 0.000021430 0.000019837 -0.000007375 -0.000032625 -0.000012160 -0.000016043 0.000000683 0.000002293 0.000010140 -0.000010434 0.000012150 0.000010792 0.000000579 0.000010714 0.000011788 -0.000008124 -0.000035079 0.000004810 0.000006767 -0.000006600 -0.000004055 0.000004623 -0.000003523 0.000005247 0.000006459 -0.000003950 -0.000008947 0.000013308 0.000000052 0.000000441 0.000005787 0.000001642 -0.000016617 -0.000000134 -0.000003744 -0.000005139 -0.000002475 -0.000002777 0.000003909 -0.000002439 0.000003142 -0.000011215 -0.000001598 0.000019287 -0.000005617 -0.000004494 0.000005497 0.000013937 0.000005918 0.000001112 -0.000016396 0.000012306 -0.000023029 -0.000012909 0.000010013 -0.000009671 -0.000000715 0.000008161 0.000008077 -0.000016545 0.000017949 -0.000002397 0.000000254 0.000007034 244.15809999999988 AuxInfo=1/0/N:19,18,17,11,7,6,10,14,13,12,8,16,15,9,5,3,4,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39OOOO1CCCC3C3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s1s8;s5;s5;s8;s9;s13;s2s12s14;s3s4s10;s12;s13;s14;s6;s6;s7;s7;s10;s10;s11;s11;s11;s17;s17;s17;s18;s18;s18;s19;s19;s19;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000005592 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.15809999999988 0 1 AuxInfo=1/0/N:19,18,17,11,7,6,10,14,13,12,8,16,15,9,5,3,4,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39OOOO1CCCC3C3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s1s8;s5;s5;s8;s9;s13;s2s12s14;s3s4s10;s12;s13;s14;s6;s6;s7;s7;s10;s10;s11;s11;s11;s17;s17;s17;s18;s18;s18;s19;s19;s19;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6359.inp" -scrdir="/scratch/" chk=000005592-Freq.chk nprocshared=8 mem=31GB #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 000005592 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000272 0.000064 0.048896 0.012916 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.225656e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1511.3396850592 230 536 230 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.15809999999988 AuxInfo=1/0/N:19,18,17,11,7,6,10,14,13,12,8,16,15,9,5,3,4,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39OOOO1CCCC3C3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s1s8;s5;s5;s8;s9;s13;s2s12s14;s3s4s10;s12;s13;s14;s6;s6;s7;s7;s10;s10;s11;s11;s11;s17;s17;s17;s18;s18;s18;s19;s19;s19;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.625463 0.000000 3.346965 8.022504 0.000000 3.291205 8.535691 2.317549 0.000000 1.493733 6.491228 3.109470 3.539809 0.000000 2.474406 6.224953 3.110997 4.428295 1.545447 0.000000 2.953441 4.962494 4.421093 5.638287 2.549744 1.543294 0.000000 2.487229 3.710587 4.777548 5.557715 2.893775 2.547118 1.523137 0.000000 1.421149 4.205353 4.312225 4.542464 2.492894 2.858531 2.554900 1.418702 0.000000 2.393229 7.875340 2.430830 2.470014 1.556426 2.589944 3.949598 4.342324 3.726107 0.000000 2.471714 6.762381 4.580615 4.682795 1.544120 2.568918 3.066693 3.416116 3.158846 2.530572 0.000000 3.769920 2.409277 6.032122 6.823527 4.307491 3.861374 2.553626 1.421520 2.450308 5.759012 4.665472 0.000000 2.402505 3.758125 5.242139 5.052721 3.755697 4.265566 3.878134 2.489209 1.422311 4.785491 4.284967 2.875085 0.000000 3.705935 2.472374 6.394451 6.409532 4.921967 5.150886 4.378469 2.855638 2.440203 6.093736 5.333372 2.487533 1.419974 0.000000 4.206465 1.419131 6.710093 7.156580 5.112971 4.963266 3.838407 2.435107 2.786781 6.471828 5.459880 1.413635 2.450942 1.422852 0.000000 2.727461 8.055498 1.407485 1.248100 2.584869 3.280288 4.605492 4.774870 3.996906 1.518095 3.878081 6.114024 4.826519 6.144910 6.666492 0.000000 5.048725 2.814134 6.931090 8.036979 5.273786 4.481853 2.976489 2.561921 3.853487 6.750047 5.521662 1.517422 4.392268 3.869308 2.543109 7.194969 0.000000 2.786018 5.042816 5.382571 4.545706 4.253006 5.123180 5.096840 3.868488 2.546248 4.868067 4.786794 4.394850 1.520270 2.570742 3.862728 4.698679 5.912196 0.000000 4.974775 2.889334 7.588112 7.337720 6.298974 6.635603 5.898428 4.375620 3.856634 7.352473 6.664981 3.858176 2.572425 1.521080 2.535898 7.275685 5.073611 3.028639 0.000000 2.709491 6.409114 2.332851 4.049444 2.161477 1.103135 2.186097 2.931168 3.115188 2.756335 3.503857 4.159272 4.399655 5.286352 5.165062 2.909929 4.807979 5.171391 6.713176 0.000000 3.432702 7.118792 3.517786 4.971856 2.178179 1.106556 2.187610 3.489348 3.914657 2.864617 2.815542 4.715059 5.331737 6.196771 5.917013 3.751495 5.092900 6.158739 7.694325 1.781158 0.000000 3.859146 5.032308 4.738750 6.281817 3.488933 2.172591 1.106278 2.162162 3.356291 4.735912 4.124068 2.746651 4.565998 4.860451 4.103217 5.212521 2.710900 5.857404 6.342902 2.428883 2.594712 0.000000 3.572630 5.255681 5.277693 6.363356 2.957030 2.192273 1.110022 2.167533 3.200336 4.395340 2.903402 2.941025 4.464106 4.882513 4.243467 5.319733 3.090285 5.685403 6.376959 3.089265 2.435456 1.763469 0.000000 3.350305 8.589994 2.644828 3.191617 2.177355 2.724148 4.206550 4.931137 4.569085 1.105107 2.920273 6.345620 5.747034 6.992491 7.218179 2.153969 7.150584 5.944053 8.317249 2.907704 2.559267 4.868402 4.544697 0.000000 2.763405 8.330590 3.331704 2.567159 2.184129 3.515578 4.727368 4.952439 4.150031 1.102161 2.602478 6.337911 5.021977 6.388178 6.917991 2.110065 7.419346 4.852569 7.536548 3.808168 3.769022 5.622772 5.036677 1.794943 0.000000 2.765153 5.972639 5.292336 5.522013 2.197364 2.815812 2.710154 2.905638 2.927221 3.503024 1.102707 3.951346 3.997299 4.811443 4.762488 4.722233 4.721656 4.754691 6.156566 3.828192 3.158310 3.779342 2.305415 3.912648 3.645452 0.000000 2.687845 7.180201 4.993792 4.559935 2.185161 3.520473 4.043547 4.103577 3.515253 2.739332 1.103641 5.297799 4.364139 5.502517 5.866543 4.016270 6.304597 4.544085 6.678767 4.329247 3.831266 5.128116 3.918920 3.302206 2.356468 1.783653 0.000000 3.440040 7.626666 4.900287 5.197877 2.194038 2.855068 3.495571 4.207668 4.160639 2.809413 1.105848 5.435441 5.358434 6.367394 6.370431 4.294737 6.080604 5.876932 7.731226 3.830859 2.653243 4.429836 3.144934 2.773916 2.901296 1.789974 1.794628 0.000000 5.908707 2.309552 7.921658 8.935507 6.266165 5.559169 4.057870 3.462545 4.610734 7.753950 6.444445 2.163181 4.873658 4.048653 2.627424 8.161893 1.099933 6.373104 4.991882 5.862862 6.188114 3.798710 4.110750 8.204894 8.374824 5.576194 7.151358 7.042699 0.000000 5.228559 3.665213 7.157468 8.281451 5.187107 4.380239 2.844443 2.840043 4.188867 6.697488 5.184066 2.181561 4.916689 4.563903 3.328359 7.356552 1.106339 6.408614 5.825588 4.913972 4.798951 2.668922 2.562928 6.987469 7.331347 4.309183 6.023319 5.593243 1.790312 0.000000 5.343872 3.487727 6.684995 8.059687 5.477804 4.435430 3.051160 2.945923 4.263659 6.848273 5.950668 2.182086 4.911194 4.484544 3.230519 7.162312 1.108149 6.401730 5.695227 4.562141 4.982628 2.401810 3.370022 7.156488 7.642962 5.289382 6.820330 6.431367 1.783841 1.779592 0.000000 3.561558 5.279648 6.367282 5.337105 4.932976 5.919657 5.801354 4.535722 3.290184 5.568812 5.167711 4.924000 2.185323 2.902916 4.238710 5.556802 6.415413 1.106793 3.003092 6.102802 6.910450 6.626552 6.234658 6.647468 5.379637 5.048051 4.755080 6.261503 6.768453 6.847338 7.043493 0.000000 3.539793 5.286684 5.587674 4.735786 5.028658 5.766428 5.768537 4.517274 3.279377 5.503298 5.753934 4.915834 2.183877 2.907144 4.241366 5.042476 6.405439 1.106676 3.014427 5.621558 6.833286 6.397333 6.478895 6.573483 5.555620 5.763948 5.553514 6.824244 6.801189 7.039986 6.784501 1.782826 0.000000 2.260266 5.903284 4.665290 3.563318 3.639985 4.716777 5.008108 4.036498 2.618381 3.986011 4.242519 4.868924 2.164615 3.470293 4.615442 3.797439 6.362351 1.099488 4.111901 4.759123 5.681994 5.843627 5.600132 5.086282 3.872047 4.452772 3.905120 5.283248 6.966765 6.748833 6.785574 1.786193 1.781851 0.000000 5.650408 2.889052 7.925285 7.832158 6.973238 7.140865 6.369680 4.878918 4.501322 7.999067 7.492682 4.211643 3.307071 2.191281 2.870535 7.775218 5.270225 3.782662 1.109622 7.082674 8.212534 6.648380 6.942325 8.938251 8.280384 6.999441 7.590278 8.540024 5.080617 6.160823 5.741620 3.917912 3.496909 4.845260 0.000000 4.968577 3.977969 7.537504 6.967953 6.389243 6.935686 6.414119 4.915754 4.098281 7.261502 6.778096 4.664499 2.684056 2.180575 3.460648 7.086866 5.994836 2.534975 1.099750 6.976922 8.009329 6.958288 6.929563 8.292333 7.326006 6.407247 6.634441 7.876301 6.013041 6.700800 6.591195 2.336336 2.355735 3.625144 1.772842 0.000000 5.663487 2.879981 8.493819 8.211799 6.901361 7.261732 6.395208 4.893709 4.509145 8.042077 7.046790 4.219420 3.312529 2.194295 2.869246 8.118676 5.278770 3.789673 1.110340 7.468808 8.272188 6.865557 6.708644 8.989606 8.160929 6.416064 7.021905 8.090715 5.033668 5.933753 6.043009 3.495771 3.936071 4.851194 1.793229 1.771111 0.000000 6.050203 0.988456 8.534182 8.840367 7.064338 6.949660 5.778771 4.422157 4.660842 8.384698 7.329675 3.245192 3.920400 2.510731 1.991074 8.487217 3.798814 4.991157 2.362331 7.101304 7.893998 5.920760 6.097410 9.177475 8.760940 6.570506 7.626843 8.257828 3.266167 4.624597 4.453098 5.095168 5.122428 5.960803 2.243867 3.452886 2.190653 0.000000 3.951335 8.340770 0.995979 2.379997 3.983529 3.991766 5.179535 5.372286 4.823850 3.288323 5.474743 6.527368 5.558746 6.668395 7.072259 1.966721 7.464491 5.560371 7.737284 3.108169 4.462070 5.412682 6.110536 3.569268 4.060487 6.157257 5.812350 5.859991 8.401900 7.806273 7.163151 6.582727 5.570872 4.881666 7.973171 7.621545 8.712772 8.785510 0.000000 C15H20O4 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 0 244.15809999999988 AuxInfo=1/0/N:19,18,17,11,7,6,10,14,13,12,8,16,15,9,5,3,4,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39OOOO1CCCC3C3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s1s8;s5;s5;s8;s9;s13;s2s12s14;s3s4s10;s12;s13;s14;s6;s6;s7;s7;s10;s10;s11;s11;s11;s17;s17;s17;s18;s18;s18;s19;s19;s19;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6179600 0.2495083 0.2056885 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= 11935 NPrTT= 60490 LenC2= 10857 LenP2D= 35034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.69D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 224 224 224 224 224 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -882.957375348605 -882.991546243856 -0.034170895251 -883.238717086722 -0.247170842866 -882.116480212534 1.122236874188 -883.272667117938 -1.156186905404 -883.388254783362 -0.115587665424 -883.389049026054 -0.000794242692 -883.389454264330 -0.000405238276 -883.389481825599 -0.000027561270 -883.389483399915 -0.000001574316 -883.389717743139 -0.000234343224 -883.389718035009 -0.000000291870 -883.389718060172 -0.000000025163 -883.389718337293 -0.000000277121 -883.389718360776 -0.000000023483 -883.389718362367 -0.000000001591 -883.389718362483 -0.000000000116 -883.389718362504 -0.000000000020 -883.389718363 18 8.790932531556e+02 -5.085305508899e+03 1.811482852322e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206907. IVT= 180932 IEndB= 180932 NGot= 4160749568 MDV= 3807705742 LenX= 3807705742 LenY= 3807652401 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748944 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037387. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 3.32D+02 1.06D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 1.27D+02 2.86D+00. 117 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 2.79D-01 5.02D-02. 117 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 1.54D-04 7.60D-04. 68 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 1.34D-08 9.53D-06. 6 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 1.21D-12 7.31D-08. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 1.25D-15 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 4.12D-15 Solved reduced A of dimension 544 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.336 4.328 192.915 -9.994 5.306 124.432 348.999 -4.537 367.245 -24.041 22.786 206.170 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2476.400S 2017-04-14T02:42:23.000+02:00 -18.80911 -18.77870 -18.77526 -18.76413 -10.03818 -9.97641 -9.94546 -9.94262 -9.91946 -9.90548 -9.90257 -9.90178 -9.90153 -9.90065 -9.89971 -9.89703 -9.89309 -9.87861 -9.87623 -1.01410 -0.95469 -0.95218 -0.93352 -0.77471 -0.75206 -0.72276 -0.69358 -0.67409 -0.65581 -0.63907 -0.62388 -0.58548 -0.57297 -0.56221 -0.54932 -0.50385 -0.49802 -0.46771 -0.45438 -0.44113 -0.42851 -0.41420 -0.40802 -0.40147 -0.39254 -0.38750 -0.37732 -0.36580 -0.36386 -0.36299 -0.35438 -0.34982 -0.34782 -0.34553 -0.34184 -0.33661 -0.33187 -0.32814 -0.31889 -0.31674 -0.31129 -0.30642 -0.29136 -0.28726 -0.28283 -0.27120 -0.25705 -0.23316 -0.22971 -0.19532 -0.16256 -0.05101 -0.02368 -0.00134 0.03736 0.03914 0.05690 0.07768 0.09295 0.10003 0.10464 0.10686 0.11371 0.12019 0.12248 0.12667 0.13555 0.13834 0.13851 0.14187 0.15027 0.15471 0.15832 0.16291 0.16831 0.17498 0.17882 0.18388 0.18458 0.19162 0.19766 0.20036 0.20363 0.21464 0.21933 0.22827 0.23139 0.23422 0.23993 0.26102 0.26223 0.26960 0.28034 0.29159 0.29470 0.29688 0.30567 0.32060 0.32288 0.32911 0.33166 0.33983 0.34594 0.35039 0.35398 0.36685 0.36874 0.38326 0.39013 0.39914 0.40420 0.40843 0.41771 0.43052 0.43173 0.43553 0.44180 0.45148 0.45383 0.46421 0.47208 0.47947 0.49402 0.49743 0.50850 0.52081 0.53346 0.54025 0.55416 0.56383 0.59402 0.60392 0.61337 0.61576 0.63042 0.65248 0.66816 0.69118 0.71373 0.73425 0.75255 0.75439 0.77205 0.79181 0.80583 0.82014 0.84112 0.84771 0.87356 0.88430 0.90405 0.92258 0.92414 0.94464 0.95304 0.96323 0.97898 0.99185 0.99873 1.01245 1.01966 1.02923 1.04330 1.05977 1.07999 1.09919 1.11943 1.12655 1.13289 1.14437 1.15714 1.16285 1.17352 1.18695 1.20320 1.21387 1.24387 1.25562 1.27335 1.28675 1.29107 1.30414 1.33072 1.36532 1.37570 1.39067 1.49979 1.63631 1.68705 1.73794 1.87908 22.32367 22.40109 22.52500 22.58785 22.60540 22.62105 22.63781 22.64440 22.64626 22.64905 22.66741 22.70153 22.71354 22.77157 22.87497 41.45537 41.52943 41.53636 41.61900 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.320296 -0.441204 -0.425042 -0.225114 0.393174 -0.494833 -0.542892 0.281515 -0.076061 -0.533675 -0.753239 0.159167 0.166100 0.232378 -0.077139 0.203670 -0.836772 -0.853884 -0.904843 0.275592 0.202224 0.232391 0.224809 0.227224 0.243877 0.250376 0.234584 0.213596 0.280769 0.217328 0.223855 0.220486 0.224477 0.288750 0.236993 0.274181 0.230101 0.367352 0.380024 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O C C C C C C C C C C C C C C C -0.320296 -0.073852 -0.045018 -0.225114 0.393174 -0.017018 -0.085692 0.281515 -0.076061 -0.062575 -0.054682 0.159167 0.166100 0.232378 -0.077139 0.203670 -0.114819 -0.120171 -0.163568 0.00000 1.22177471e-01 -5.40147582e-01 1.39149862e-01 2.10335790e+02 4.32784678e+00 1.92914843e+02 -9.99449625e+00 5.30640807e+00 1.24432202e+02 -0.0008 -0.0004 0.0004 4.1397 8.4601 10.8292 31.6714 44.0821 55.3650 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.5870 44.0762 55.3626 82.5128 105.5785 109.1021 119.3886 136.8187 148.9860 161.4886 173.0366 189.9721 206.4869 235.3172 252.9713 273.4582 280.6325 306.9806 333.1112 343.6839 344.5795 369.7015 382.0131 397.5229 419.3727 434.0748 449.9917 472.9865 503.6912 552.1607 564.6612 575.8777 579.8269 610.9322 634.8572 655.5788 698.7499 734.0314 746.2923 806.4148 832.1106 838.0687 871.0129 910.6033 933.8740 944.9101 986.2963 1000.6150 1019.2025 1025.9331 1032.1600 1038.2968 1048.9750 1052.2164 1068.0952 1081.1480 1090.7797 1101.8950 1147.5160 1175.0586 1206.8714 1223.0842 1239.9529 1243.0970 1260.3376 1309.8885 1319.2357 1333.3682 1345.2804 1359.9636 1382.8463 1385.9818 1391.9997 1398.4648 1402.7006 1409.9971 1434.5277 1454.6099 1457.3753 1461.0394 1469.0899 1472.7455 1479.2721 1479.8958 1484.9043 1490.6079 1494.3612 1502.9336 1588.5364 1627.7237 1671.6397 2947.8723 2958.5261 2969.7851 2974.8580 2988.2257 3005.6816 3010.9488 3023.0443 3023.9676 3039.4716 3044.5231 3079.2244 3084.9319 3096.2310 3101.4089 3107.8614 3114.5786 3117.0280 3509.0384 3590.4900 5.2957 5.9299 8.7324 2.9719 1.4322 2.6107 1.0533 2.8302 1.6282 1.4217 2.7200 1.6429 2.4092 1.2885 1.9805 2.7095 2.9631 2.7743 2.8931 3.1407 3.3037 2.9593 3.4724 4.7915 2.9613 4.5202 3.0911 4.6750 3.3990 3.3393 4.0688 3.7675 4.0003 1.8722 5.7869 2.4465 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