Gaussian 09 GINC-KIMIK2019 CBGUSER 000208304 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 208.12599999999992 0 1 AuxInfo=1/0/N:15,16,11,10,13,14,9,7,6,5,12,8,1,2,3,4/E:(1,2)(5,6)(13,14)(15,16)/CRV:3.3,4.3/rA:34OOOOCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s1s2s5s7;s6s7;s5;s7s10;s3s4s6;s3;s4s13;s1;s2;s5;s6;s7;s9;s9;s10;s12;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19944.inp" -scrdir="/scratch/" chk=000208304.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000208304 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 16 16 16 16 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 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 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 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 (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 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 7 9 9 10 10 11 12 13 13 13 14 14 15 15 15 16 16 16 8 15 8 16 12 13 12 14 6 8 10 17 9 12 18 8 9 11 19 20 21 11 22 24 23 14 25 26 27 28 29 30 31 32 33 34 1.4191 1.4442 1.414 1.445 1.4408 1.4482 1.4402 1.4484 1.5663 1.5793 1.5254 1.0916 1.5619 1.5308 1.1132 1.5791 1.5576 1.5272 1.0907 1.1005 1.1006 1.348 1.0713 1.0712 1.1056 1.5366 1.1018 1.1012 1.1013 1.1018 1.095 1.0932 1.0955 1.0938 1.0946 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 12 12 6 6 6 8 8 10 5 5 5 9 9 12 8 8 8 9 9 11 1 1 1 2 2 5 6 6 6 7 7 20 5 5 11 7 7 10 3 3 3 4 4 6 3 3 3 14 14 25 4 4 4 13 13 27 1 1 1 29 29 30 2 2 2 32 32 33 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 16 13 14 8 10 17 10 17 17 9 12 18 12 18 18 9 11 19 11 19 19 2 5 7 5 7 7 7 20 21 20 21 21 11 22 22 10 24 24 4 6 23 6 23 23 14 25 26 25 26 26 13 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 115.3304 115.3726 108.8909 108.9296 98.6875 107.6338 114.5159 98.8183 117.6677 116.9826 103.6367 112.288 108.7404 112.4905 109.8282 109.6648 99.646 98.7758 116.9758 106.4116 115.9116 116.521 108.5626 108.3308 118.4733 119.0717 108.4688 93.9083 103.9794 110.7138 112.2713 111.1215 111.8432 106.9891 108.3329 121.9314 129.7357 108.3321 121.9793 129.6885 105.3856 110.6466 106.698 110.6799 106.9022 115.9113 105.0889 104.5529 107.5014 114.4443 113.7877 110.6286 105.1211 107.4687 104.5556 113.8126 114.4383 110.6063 102.9062 109.254 110.4608 111.3232 111.3406 111.2444 109.1508 110.4907 102.8151 111.4926 111.1249 111.4229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 8 8 8 16 16 16 8 8 8 13 13 13 12 12 12 14 14 14 12 12 12 8 8 8 10 10 10 17 17 17 6 6 6 10 10 10 17 17 17 6 6 8 8 17 17 5 5 5 12 12 12 18 18 18 5 5 5 9 9 9 18 18 18 9 9 9 11 11 11 19 19 19 8 8 8 11 11 11 19 19 19 8 8 9 9 19 19 5 5 22 22 3 3 3 25 25 25 26 26 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 13 13 13 13 13 13 13 13 13 8 8 8 15 15 15 8 8 8 16 16 16 12 12 12 13 13 13 12 12 12 14 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 2 5 7 29 30 31 1 5 7 32 33 34 4 6 23 14 25 26 3 6 23 13 27 28 9 12 18 9 12 18 9 12 18 1 2 7 1 2 7 1 2 7 11 22 11 22 11 22 7 20 21 7 20 21 7 20 21 3 4 23 3 4 23 3 4 23 1 2 5 1 2 5 1 2 5 6 20 21 6 20 21 6 20 21 10 24 10 24 10 24 7 24 7 24 4 27 28 4 27 28 4 27 28 58.1047 -171.261 -66.1093 -167.1428 74.4851 -48.1973 64.9537 -59.5374 -165.0768 74.1921 -48.7518 -167.7568 25.4026 -94.2737 138.8162 -15.8067 -136.656 105.7299 -25.2 94.4542 -138.4708 15.3194 -106.2469 136.1782 38.2976 159.9557 -78.5031 -63.9007 57.7574 179.2986 164.1686 -74.1733 47.3678 63.0829 -172.3136 -58.6554 172.5836 -62.8129 50.8453 -60.5635 64.0399 177.6981 68.1753 -111.869 -33.9294 146.0262 -161.2506 18.7051 -2.0555 -121.4713 119.0281 -123.5779 117.0062 -2.4943 113.9791 -5.4367 -124.9373 -175.2326 68.3261 -53.6033 -58.7788 -175.22 62.8506 63.7563 -52.685 -174.6144 -55.6365 -179.8967 57.6711 -164.0711 71.6688 -50.7634 70.087 -54.1732 -176.6054 -35.031 84.1069 -156.4007 67.1729 -173.6892 -54.1969 -161.4806 -42.3427 77.1496 33.8065 -146.079 -69.0327 111.0818 159.9639 -19.9216 0.076 179.9499 -179.875 -0.0012 0.2981 117.6295 -113.8279 114.4039 -128.2647 0.2779 -117.0392 0.2922 128.8348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8202 LenP2D= 27467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.17D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00373 0.00434 0.00557 0.00757 0.01020 0.01097 0.01177 0.01464 0.01517 0.01599 0.01847 0.02205 0.02470 0.03273 0.03962 0.04159 0.04292 0.04372 0.04469 0.04608 0.04769 0.05023 0.05071 0.05497 0.05509 0.05915 0.06025 0.06777 0.07394 0.07528 0.07738 0.08863 0.09401 0.09557 0.09856 0.10013 0.10116 0.10318 0.10577 0.10586 0.11095 0.11111 0.11506 0.11834 0.12466 0.13319 0.14769 0.15926 0.15969 0.16000 0.16001 0.16006 0.16058 0.16346 0.16699 0.17531 0.19805 0.21681 0.21982 0.22086 0.23671 0.24869 0.25485 0.25915 0.26777 0.27074 0.28066 0.29330 0.29519 0.32341 0.33178 0.33377 0.33480 0.33536 0.33551 0.33610 0.33638 0.34040 0.34212 0.34232 0.34255 0.34320 0.34412 0.34639 0.34704 0.35589 0.35993 0.37076 0.37221 0.38379 0.38571 0.38982 0.40259 0.41863 0.45056 0.49261 RFO step: Lambda=-8.67041597D-07. 1 2 3 0.00190855 0.00000235 0.00000000 0.00000942 0.00000926 0.00000926 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 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 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 2.76066 2.78058 2.73357 2.77712 2.78201 2.79877 2.78342 2.80062 2.99047 2.97288 2.88710 2.07538 2.97313 2.89749 2.08670 2.96703 2.97533 2.89094 2.07765 2.08473 2.08471 2.58041 2.06431 2.06498 2.08157 2.95390 2.08188 2.09145 2.09160 2.08213 2.08086 2.09450 2.08840 2.09316 2.09132 2.08101 1.98715 1.99047 1.84863 1.84968 1.72532 1.88016 1.98014 1.74467 2.04606 2.04733 1.79963 1.97718 1.88209 1.98433 1.91192 1.90409 1.74493 1.73908 2.03619 1.85904 2.01499 2.02890 1.91820 1.89020 2.03355 2.06517 1.91136 1.63734 1.80298 1.93070 1.96033 1.94494 1.94094 1.88443 1.87577 2.17832 2.22741 1.88381 2.17193 2.22608 1.83169 1.95538 1.86684 1.95702 1.87490 1.96975 1.83439 1.86026 1.92816 1.97821 1.94710 1.91229 1.83473 1.92711 1.86103 1.94664 1.97838 1.91252 1.84481 1.93856 1.93478 1.91019 1.92531 1.90941 1.93091 1.93986 1.84579 1.91560 1.90971 1.92081 1.04594 -2.95720 -1.14068 -2.97318 1.23981 -0.88691 1.20613 -0.97671 -2.82211 1.28835 -0.84446 -2.92866 0.61746 -1.51037 2.60573 -0.38031 -2.48467 1.72227 -0.61077 1.51599 -2.59338 0.36389 -1.73779 2.46899 0.67385 2.82632 -1.34785 -1.13272 1.01975 3.12877 2.85404 -1.27667 0.83234 1.05035 -3.03637 -1.03629 2.96828 -1.11844 0.88163 -1.08279 1.11367 3.11375 1.21051 -1.87290 -0.58230 2.61747 -2.81357 0.38620 -0.03757 -2.12073 2.05555 -2.18528 2.01474 -0.09217 1.96271 -0.12045 -2.22736 3.12754 1.07313 -1.04713 -1.10849 3.12028 1.00002 1.03102 -1.02340 3.13953 -0.94694 -3.13701 1.01898 -2.84627 1.24685 -0.88035 1.23841 -0.95166 -3.07885 -0.61501 1.45830 -2.72138 1.18739 -3.02249 -0.91898 -2.81484 -0.74153 1.36198 0.59011 -2.60406 -1.21654 1.87247 2.79358 -0.40058 -0.00438 -3.09128 3.07690 -0.01000 0.00995 2.09868 -2.01596 2.03465 -2.15981 0.00873 -2.08007 0.00866 2.17720 -0.00008 -0.00003 -0.00030 0.00002 -0.00005 0.00008 -0.00006 0.00010 0.00001 0.00010 0.00005 0.00002 -0.00002 0.00000 0.00000 0.00007 0.00006 -0.00002 0.00002 0.00001 0.00002 -0.00003 0.00006 0.00005 0.00005 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00002 0.00003 0.00004 0.00002 0.00003 0.00002 0.00001 0.00006 0.00000 0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00003 0.00001 0.00005 -0.00002 -0.00003 0.00001 0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00003 0.00003 -0.00006 -0.00002 0.00000 -0.00001 0.00000 0.00004 -0.00001 -0.00002 -0.00006 0.00008 0.00003 -0.00011 0.00007 0.00003 -0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00003 0.00002 0.00003 -0.00001 -0.00002 -0.00006 0.00000 0.00001 0.00004 -0.00002 -0.00001 -0.00002 -0.00003 0.00002 -0.00004 -0.00003 -0.00005 -0.00002 0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00003 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00007 0.00002 0.00003 -0.00001 0.00004 0.00000 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0.00036 0.00048 0.00014 0.00011 0.00023 -0.00011 0.00022 0.00033 -0.00001 0.00126 0.00093 0.00120 0.00088 0.00098 0.00066 -0.00140 -0.00105 0.00010 0.00045 -0.00014 -0.00005 -0.00010 -0.00014 -0.00006 -0.00010 -0.00016 -0.00008 -0.00012 -0.00004 -0.00025 -0.00080 -0.00011 -0.00025 0.00033 -0.00026 0.00042 -0.00009 0.00013 0.00023 0.00003 -0.00044 -0.00021 0.00015 0.00005 0.00010 -0.00002 -0.00001 0.00006 0.00007 -0.00018 0.00005 0.00002 0.00025 -0.00030 0.00000 0.00006 -0.00001 -0.00001 0.00006 0.00001 0.00002 -0.00003 0.00002 0.00006 0.00012 0.00015 0.00008 0.00034 0.00003 0.00019 0.00010 0.00007 -0.00018 -0.00016 -0.00009 -0.00029 -0.00004 -0.00050 0.00027 0.00065 0.00041 -0.00045 -0.00009 0.00052 -0.00012 -0.00020 0.00086 -0.00023 -0.00035 -0.00011 -0.00011 -0.00029 0.00005 -0.00024 -0.00002 -0.00015 0.00044 -0.00007 -0.00002 -0.00044 0.00054 -0.00011 -0.00053 0.00056 -0.00024 -0.00028 0.00047 -0.00034 0.00050 -0.00006 -0.00003 0.00000 -0.00002 0.00025 -0.00036 0.00017 -0.00023 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0.00087 -0.00037 -0.00021 -0.00097 -0.00005 -0.00032 0.00019 -0.00037 0.00026 -0.00021 0.00050 0.00036 0.00002 -0.00032 0.00000 0.00005 0.00027 0.00019 0.00003 -0.00003 0.00008 0.00004 -0.00019 0.00004 0.00000 0.00015 -0.00027 -0.00001 0.00003 -0.00002 -0.00001 0.00004 -0.00004 0.00002 -0.00006 -0.00001 0.00003 0.00050 0.00059 0.00040 0.00060 0.00025 -0.00014 0.00012 0.00013 -0.00016 -0.00016 -0.00024 -0.00022 0.00003 -0.00034 0.00046 0.00031 0.00054 -0.00074 -0.00011 0.00061 0.00002 -0.00026 0.00049 0.00001 -0.00004 0.00004 -0.00026 -0.00038 0.00024 -0.00020 0.00000 -0.00025 0.00059 -0.00036 0.00004 -0.00067 0.00079 -0.00010 -0.00079 0.00080 0.00017 -0.00006 0.00031 -0.00020 0.00020 -0.00035 0.00005 -0.00006 -0.00011 0.00028 -0.00023 0.00006 -0.00009 -0.00010 -0.00006 -0.00016 0.00033 0.00007 0.00003 0.00007 0.00020 0.00011 -0.00005 -0.00035 -0.00007 0.00007 0.00007 -0.00006 0.00004 -0.00004 -0.00107 -0.00064 -0.00111 -0.00326 -0.00345 -0.00319 -0.00027 -0.00077 -0.00014 -0.00019 -0.00010 -0.00013 -0.00130 -0.00113 -0.00087 0.00040 0.00008 0.00010 0.00163 0.00156 0.00112 -0.00131 -0.00101 -0.00101 0.00128 0.00058 0.00086 0.00108 0.00038 0.00066 0.00131 0.00061 0.00089 -0.00034 0.00038 -0.00015 -0.00040 0.00033 -0.00020 -0.00060 0.00013 -0.00040 0.00262 -0.00022 0.00233 -0.00051 0.00253 -0.00031 -0.00164 -0.00139 -0.00079 -0.00103 -0.00077 -0.00017 -0.00153 -0.00127 -0.00068 0.00191 0.00187 0.00201 0.00120 0.00116 0.00130 0.00178 0.00174 0.00189 -0.00083 -0.00125 -0.00104 -0.00141 -0.00183 -0.00162 -0.00047 -0.00089 -0.00068 0.00138 0.00117 0.00094 0.00093 0.00071 0.00048 0.00112 0.00090 0.00067 0.00338 0.00174 0.00291 0.00127 0.00255 0.00091 -0.00353 -0.00176 -0.00065 0.00112 0.00057 0.00031 0.00053 0.00067 0.00041 0.00064 0.00079 0.00053 0.00075 2.76028 2.78037 2.73261 2.77706 2.78169 2.79896 2.78305 2.80088 2.99026 2.97338 2.88746 2.07540 2.97281 2.89749 2.08676 2.96729 2.97552 2.89097 2.07763 2.08480 2.08475 2.58021 2.06435 2.06498 2.08173 2.95363 2.08187 2.09149 2.09158 2.08212 2.08090 2.09446 2.08842 2.09311 2.09131 2.08105 1.98764 1.99106 1.84902 1.85028 1.72558 1.88002 1.98027 1.74480 2.04590 2.04717 1.79939 1.97696 1.88212 1.98399 1.91238 1.90440 1.74548 1.73834 2.03608 1.85965 2.01500 2.02864 1.91869 1.89021 2.03351 2.06521 1.91110 1.63697 1.80322 1.93050 1.96034 1.94469 1.94153 1.88406 1.87581 2.17765 2.22820 1.88371 2.17113 2.22688 1.83186 1.95533 1.86715 1.95682 1.87510 1.96940 1.83444 1.86020 1.92805 1.97849 1.94687 1.91235 1.83464 1.92701 1.86097 1.94648 1.97871 1.91259 1.84485 1.93863 1.93498 1.91030 1.92526 1.90907 1.93084 1.93992 1.84586 1.91554 1.90975 1.92077 1.04487 -2.95784 -1.14178 -2.97644 1.23636 -0.89010 1.20586 -0.97748 -2.82225 1.28816 -0.84456 -2.92880 0.61616 -1.51150 2.60486 -0.37991 -2.48459 1.72237 -0.60914 1.51755 -2.59226 0.36258 -1.73880 2.46798 0.67513 2.82690 -1.34699 -1.13164 1.02013 3.12942 2.85536 -1.27606 0.83323 1.05001 -3.03599 -1.03644 2.96788 -1.11812 0.88143 -1.08339 1.11380 3.11335 1.21313 -1.87312 -0.57996 2.61697 -2.81103 0.38590 -0.03921 -2.12211 2.05476 -2.18631 2.01397 -0.09234 1.96118 -0.12173 -2.22804 3.12945 1.07499 -1.04511 -1.10729 3.12143 1.00133 1.03280 -1.02166 3.14142 -0.94778 -3.13826 1.01794 -2.84769 1.24502 -0.88197 1.23794 -0.95255 -3.07953 -0.61363 1.45946 -2.72044 1.18831 -3.02178 -0.91850 -2.81372 -0.74062 1.36266 0.59349 -2.60232 -1.21364 1.87374 2.79613 -0.39968 -0.00791 -3.09305 3.07625 -0.00888 0.01053 2.09899 -2.01543 2.03532 -2.15939 0.00937 -2.07928 0.00919 2.17795 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000302 0.000038 0.009366 0.001908 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.889247e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 7 9 9 10 10 11 12 13 13 13 14 14 15 15 15 16 16 16 8 15 8 16 12 13 12 14 6 8 10 17 9 12 18 8 9 11 19 20 21 11 22 24 23 14 25 26 27 28 29 30 31 32 33 34 1.4609 1.4714 1.4465 1.4696 1.4722 1.481 1.4729 1.482 1.5825 1.5732 1.5278 1.0982 1.5733 1.5333 1.1042 1.5701 1.5745 1.5298 1.0994 1.1032 1.1032 1.3655 1.0924 1.0927 1.1015 1.5631 1.1017 1.1067 1.1068 1.1018 1.1011 1.1084 1.1051 1.1077 1.1067 1.1012 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 12 12 6 6 6 8 8 10 5 5 5 9 9 12 8 8 8 9 9 11 1 1 1 2 2 5 6 6 6 7 7 20 5 5 11 7 7 10 3 3 3 4 4 6 3 3 3 14 14 25 4 4 4 13 13 27 1 1 1 29 29 30 2 2 2 32 32 33 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 16 13 14 8 10 17 10 17 17 9 12 18 12 18 18 9 11 19 11 19 19 2 5 7 5 7 7 7 20 21 20 21 21 11 22 22 10 24 24 4 6 23 6 23 23 14 25 26 25 26 26 13 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 113.8551 114.0454 105.9187 105.9789 98.8537 107.7253 113.4539 99.962 117.2304 117.3033 103.1114 113.284 107.8355 113.6939 109.5448 109.0963 99.9772 99.6419 116.6651 106.5151 115.4502 116.2475 109.9045 108.3002 116.5137 118.3258 109.5129 93.8128 103.3033 110.6209 112.3189 111.437 111.2074 107.9696 107.474 124.8088 127.6213 107.9345 124.4422 127.5449 104.9483 112.0352 106.9623 112.1291 107.4238 112.8583 105.1026 106.5851 110.4754 113.3433 111.5604 109.5662 105.1223 110.4151 106.6292 111.5345 113.3527 109.5793 105.7 111.0713 110.8547 109.4458 110.3122 109.4014 110.6332 111.1457 105.7559 109.7557 109.4186 110.0544 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 15 8 8 8 16 16 16 8 8 8 13 13 13 12 12 12 14 14 14 12 12 12 8 8 8 10 10 10 17 17 17 6 6 6 10 10 10 17 17 17 6 6 8 8 17 17 5 5 5 12 12 12 18 18 18 5 5 5 9 9 9 18 18 18 9 9 9 11 11 11 19 19 19 8 8 8 11 11 11 19 19 19 8 8 9 9 19 19 5 5 22 22 3 3 3 25 25 25 26 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 13 13 13 13 13 13 13 13 8 8 8 15 15 15 8 8 8 16 16 16 12 12 12 13 13 13 12 12 12 14 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 2 5 7 29 30 31 1 5 7 32 33 34 4 6 23 14 25 26 3 6 23 13 27 28 9 12 18 9 12 18 9 12 18 1 2 7 1 2 7 1 2 7 11 22 11 22 11 22 7 20 21 7 20 21 7 20 21 3 4 23 3 4 23 3 4 23 1 2 5 1 2 5 1 2 5 6 20 21 6 20 21 6 20 21 10 24 10 24 10 24 7 24 7 24 4 27 28 4 27 28 4 27 59.9281 -169.435 -65.3559 -170.3508 71.0358 -50.8161 69.1062 -55.9614 -161.6948 73.8171 -48.384 -167.8001 35.3777 -86.538 149.2973 -21.79 -142.3609 98.6786 -34.9945 86.8599 -148.5896 20.8493 -99.5679 141.4628 38.6088 161.9363 -77.2261 -64.9 58.4275 179.265 163.5247 -73.1478 47.6897 60.1809 -173.9713 -59.3752 170.07 -64.0821 50.5139 -62.0393 63.8085 178.4046 69.3573 -107.3092 -33.3633 149.9702 -161.2056 22.1279 -2.1524 -121.5087 117.7742 -125.2076 115.4362 -5.2809 112.4549 -6.9013 -127.6185 179.1951 61.4856 -59.996 -63.5118 178.7787 57.2971 59.0729 -58.6366 179.8818 -54.2559 -179.7375 58.3833 -163.0795 71.439 -50.4403 70.9555 -54.526 -176.4052 -35.2377 83.5543 -155.9235 68.0322 -173.1758 -52.6536 -161.2782 -42.4863 78.036 33.8107 -149.2017 -69.7027 107.2848 160.0606 -22.9518 -0.251 -177.1175 176.2934 -0.5732 0.5703 120.2456 -115.5062 116.5768 -123.7479 0.5003 -119.1794 0.4959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 208.12599999999992 AuxInfo=1/0/N:15,16,11,10,13,14,9,7,6,5,12,8,1,2,3,4/E:(1,2)(5,6)(13,14)(15,16)/CRV:3.3,4.3/rA:34OOOOCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s1s2s5s7;s6s7;s5;s7s10;s3s4s6;s3;s4s13;s1;s2;s5;s6;s7;s9;s9;s10;s12;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.300218 0.000000 5.017856 6.124092 0.000000 4.802039 5.642936 2.291489 0.000000 2.432644 2.581394 3.839833 3.067294 0.000000 2.727812 3.739224 2.444268 2.444275 1.566287 0.000000 2.577653 2.430568 4.363047 4.735313 2.308153 2.457898 0.000000 1.419145 1.414006 4.781883 4.497482 1.579258 2.386326 1.579101 0.000000 2.843482 3.675725 2.972093 3.837512 2.458954 1.561934 1.557620 2.396667 0.000000 3.635827 2.889306 4.239213 3.651207 1.525402 2.495526 2.333334 2.357862 2.866997 0.000000 3.694429 2.812696 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13228 0.85942 0.93483 0.91129 1.20785 1.00623 1.23982 0.37865 0.17545 0.42936 1.13228 0.85939 0.93656 0.91007 1.08220 1.30570 1.06450 0.28603 0.43995 0.24029 1.13233 0.85938 0.94272 0.90237 1.11392 1.19507 1.12771 0.28211 0.33829 0.36293 1.13233 0.85939 0.94331 0.89758 1.16838 1.17303 1.09599 0.33864 0.35975 0.28840 1.17431 0.81398 0.72057 0.64588 0.84053 0.85877 0.92757 0.05886 0.02666 0.26823 1.17435 0.81398 0.72788 0.56367 0.86106 0.88334 0.87299 0.00061 0.11590 0.07017 1.17432 0.81403 0.72517 0.62209 0.88231 0.87622 0.86755 0.12310 0.08558 0.11666 1.17464 0.81374 0.75810 0.44670 0.79770 0.75562 0.88278 0.03501 0.01656 0.06089 1.17430 0.81417 0.72221 0.64245 0.85713 0.91488 0.88607 0.09345 0.25225 0.14588 1.17440 0.81409 0.75021 0.50871 0.80357 0.91633 0.88498 0.21831 0.15131 0.03037 1.17443 0.81407 0.75568 0.49904 0.78880 0.87504 0.92917 0.19440 0.05651 0.13093 1.17459 0.81381 0.76673 0.55119 0.83997 0.90167 0.74081 0.04369 0.17308 0.11615 1.17439 0.81418 0.75104 0.59213 0.89355 0.91488 0.79722 0.17166 0.14377 0.07810 1.17439 0.81419 0.75158 0.58735 0.85664 0.82625 0.92230 0.15476 0.11976 0.12030 1.17431 0.81425 0.74843 0.67376 0.86735 0.83994 0.94868 0.14738 0.13548 0.18918 1.17431 0.81425 0.74886 0.67451 0.95351 0.96133 0.74070 0.20563 0.18808 0.08230 0.51963 0.19544 0.51199 0.21448 0.52083 0.21667 0.51710 0.24907 0.51501 0.23877 0.52342 0.21457 0.51772 0.21556 0.52335 0.22958 0.51661 0.25346 0.51854 0.26445 0.51850 0.26342 0.51664 0.25435 0.51715 0.25620 0.52029 0.26448 0.51389 0.24860 0.51931 0.25860 0.51563 0.25510 0.51695 0.25529 -0.1391 1.8450 -1.1806 2.1948 -88.6240 -91.3730 -93.6338 1.5741 -2.3788 -0.8470 2.5863 -0.1627 -2.4235 1.5741 -2.3788 -0.8470 35.2665 8.1930 -2.2871 -8.3534 28.5924 -35.4817 -16.0969 -2.8722 2.1789 -10.6275 -2945.6825 -777.1724 -695.4024 37.6951 -33.8343 -4.1711 7.5119 -41.3012 5.8157 -660.7888 -638.4334 -248.3495 3.6267 4.3471 15.7198 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 0 208.12599999999992 AuxInfo=1/0/N:15,16,11,10,13,14,9,7,6,5,12,8,1,2,3,4/E:(1,2)(5,6)(13,14)(15,16)/CRV:3.3,4.3/rA:34OOOOCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s1s2s5s7;s6s7;s5;s7s10;s3s4s6;s3;s4s13;s1;s2;s5;s6;s7;s9;s9;s10;s12;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.380244 0.000000 5.018539 6.242804 0.000000 4.833091 5.659304 2.335694 0.000000 2.460145 2.593632 3.910553 3.073273 0.000000 2.718362 3.780467 2.492388 2.494380 1.582488 0.000000 2.578213 2.464731 4.500856 4.768357 2.295332 2.468663 0.000000 1.460876 1.446545 4.860700 4.514647 1.573179 2.396977 1.570083 0.000000 2.823164 3.728618 3.093665 3.907448 2.471669 1.573311 1.574477 2.408472 0.000000 3.684038 2.929250 4.356805 3.622192 1.527788 2.512083 2.343377 2.374997 2.890610 0.000000 3.728107 2.856272 4.684778 4.585883 2.334857 2.904959 1.529818 2.368566 2.487715 1.365493 0.000000 4.233624 5.083265 1.472174 1.472924 2.602594 1.533285 3.648444 3.804074 2.600974 2.999562 3.590217 0.000000 5.284489 6.846687 1.481045 2.418367 4.486206 3.134388 5.449295 5.455804 4.051665 5.276926 5.792180 2.357290 0.000000 5.176175 6.505805 2.417286 1.482023 4.032803 3.141614 5.605645 5.260516 4.503290 4.895328 5.743494 2.359604 1.563138 0.000000 1.471419 2.884635 6.085960 6.224295 3.807333 3.953951 3.131832 2.457215 3.558472 4.805592 4.502464 5.480372 6.385057 6.482460 0.000000 2.972940 1.469587 6.920904 5.879951 3.071211 4.463931 3.790286 2.446335 4.836818 3.596474 3.978567 5.663296 7.303081 6.672127 3.625216 0.000000 2.833811 3.017673 4.342518 2.941121 1.098242 2.256956 3.349510 2.293935 3.459995 2.253789 3.319141 3.011677 4.618091 3.813745 4.267638 2.953314 0.000000 2.445408 4.121927 2.733961 2.732759 2.189529 1.104236 3.156223 2.734318 2.203873 3.460369 3.877979 2.162898 2.855854 2.863047 3.672028 4.627984 2.500699 0.000000 3.034913 2.784779 5.339846 5.832899 3.347889 3.465843 1.099446 2.285456 2.274975 3.317426 2.244284 4.649263 6.307713 6.599832 3.060152 4.236166 4.359569 4.026969 0.000000 2.731403 4.163463 3.444068 4.538099 3.238984 2.216952 2.228370 2.854861 1.103190 3.913115 3.466548 3.305860 4.160636 4.818355 3.140887 5.261231 4.108713 2.334601 2.557267 0.000000 3.924275 4.592519 2.862191 4.095802 3.226622 2.238431 2.225451 3.375724 1.103179 3.228988 2.679424 2.638755 4.103791 4.756221 4.582774 5.751528 4.225809 2.999719 2.757345 1.784646 0.000000 4.662946 3.749758 4.752195 3.668253 2.330842 3.288559 3.412843 3.388964 3.858300 1.092384 2.208844 3.350896 5.650743 5.084242 5.841649 4.146816 2.680463 4.222951 4.345209 4.912324 4.036506 0.000000 4.839012 5.233682 2.080106 2.086745 2.891142 2.208272 3.674410 4.101181 2.872540 2.687353 3.207322 1.101521 3.249299 3.252351 6.036301 5.902051 3.426953 3.103395 4.646974 3.780781 2.601553 2.832739 0.000000 4.731437 3.632236 5.339991 5.397562 3.405461 3.879506 2.329239 3.378846 3.261187 2.208440 1.092739 4.355219 6.578805 6.613852 5.342332 4.782143 4.349284 4.891120 2.662001 4.201825 3.149536 2.698239 3.758542 0.000000 6.368912 7.922227 2.082947 3.171653 5.530840 4.175179 6.420551 6.528103 4.973074 6.205018 6.696798 3.212989 1.101683 2.240941 7.425427 8.389825 5.655612 3.950294 7.247455 5.053791 4.857679 6.492137 3.916033 7.401594 0.000000 4.866692 6.726807 2.136623 3.177316 4.616585 3.206585 5.383288 5.313749 3.956358 5.614797 6.007800 2.946878 1.106750 2.222563 5.815134 7.204312 4.774385 2.613825 6.137839 3.779136 4.179341 6.156180 3.943313 6.855848 1.804236 0.000000 4.694029 6.199799 3.183566 2.136779 3.938334 3.225387 5.630408 5.014050 4.647084 5.070660 5.944849 2.956103 2.222294 1.106827 5.983753 6.212809 3.541865 2.633254 6.596412 4.829402 5.130692 5.360944 3.953388 6.915260 3.004797 2.376140 0.000000 6.229142 7.459283 3.163136 2.084466 4.954130 4.181379 6.624217 6.271696 5.543155 5.691981 6.626608 3.211033 2.241161 1.101817 7.556666 7.525196 4.625706 3.958475 7.639621 5.893544 5.706702 5.710001 3.913720 7.444904 2.436434 3.010190 1.804555 0.000000 2.062637 3.794951 6.502483 6.632335 4.522122 4.538982 4.144985 3.357376 4.322754 5.692948 5.516301 6.022055 6.569238 6.664667 1.101146 4.246141 4.804044 4.002948 4.119653 3.743156 5.355435 6.697658 6.715142 6.398425 7.580986 5.861213 6.028771 7.711804 0.000000 2.136875 3.430963 5.891072 6.425282 4.154382 4.003722 2.914262 2.830514 3.200510 4.973960 4.415610 5.466144 6.335841 6.682538 1.108364 4.454710 4.823063 3.833695 2.588030 2.596756 4.085166 6.058515 5.954344 5.133030 7.315144 5.746928 6.322625 7.781541 1.803778 0.000000 2.131708 2.501180 6.940284 6.899686 4.175386 4.658144 3.407196 2.671768 4.235529 4.974987 4.609271 6.185774 7.322547 7.305537 1.105131 3.190686 4.601798 4.526719 3.177593 3.993187 5.220444 5.966407 6.622626 5.352036 8.383472 6.826389 6.806090 8.360686 1.810719 1.806533 0.000000 3.591042 2.129273 6.755194 5.420074 2.885636 4.426916 4.090751 2.838219 5.037973 3.208043 3.905874 5.387113 7.146394 6.346277 4.511045 1.107655 2.554117 4.708966 4.724646 5.637040 5.854186 3.491710 5.531136 4.685823 8.197944 7.205810 5.967325 7.095985 5.138787 5.282071 4.211061 0.000000 2.612231 2.134905 6.854788 5.802894 3.251314 4.440143 4.179070 2.653714 4.959984 4.172654 4.633587 5.699112 7.024742 6.367114 3.284407 1.106680 2.942839 4.334722 4.653947 5.210628 5.973875 4.778581 6.133737 5.551121 8.118247 6.808517 5.749309 7.223666 3.645005 4.273894 3.010271 1.811165 0.000000 3.827894 2.061862 7.977344 6.960868 4.117354 5.507826 4.522919 3.341491 5.730175 4.447967 4.671249 6.719398 8.393379 7.771968 4.156741 1.101225 4.035590 5.686178 4.767742 6.116753 6.617530 4.934342 6.896029 5.320365 9.481713 8.271883 7.298712 8.615457 4.750006 4.977193 3.455534 1.802961 1.809214 0.000000 0.9666098 0.3493228 0.3371449 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= 195 195 195 195 195 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8212 LenP2D= 27449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.15D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 195 195 195 195 195 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -767.647987766294 -767.722219278679 -0.074231512384 -767.882963899511 -0.160744620832 -767.885452243026 -0.002488343515 -767.889759769244 -0.004307526218 -767.889870422181 -0.000110652937 -767.889893245427 -0.000022823246 -767.889897875673 -0.000004630246 -767.890288636978 -0.000390761305 -767.890289041533 -0.000000404555 -767.890289018582 0.000000022951 -767.890289066153 -0.000000047571 -767.890289068771 -0.000000002618 -767.890289069015 -0.000000000244 -767.890289069044 -0.000000000028 -767.890289069049 -0.000000000005 -767.890289069 16 7.650517532777e+02 -4.269846077922e+03 1.499901832013e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.47421570e-02 7.25871196e-01 -4.64475096e-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 8 8 8 8 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 0.018147664 0.007149464 -0.011785531 -0.012631577 -0.007724071 0.014263946 0.002475819 -0.003339898 0.025174240 -0.005023336 -0.024219618 -0.009503827 -0.009053244 0.000924066 0.008173802 0.001858222 -0.000661830 0.000337406 0.004049933 -0.003156715 -0.009890342 0.008658455 -0.008032939 0.007458792 0.001231914 0.005419477 0.004830773 0.003917343 0.003872221 -0.014075965 -0.007078004 0.013055421 0.004749255 -0.008263663 0.000933016 0.000930843 0.007784816 0.009935513 0.006016392 0.004143728 -0.001289119 -0.013737392 0.001324846 0.003616765 -0.005704603 -0.005971032 -0.000950700 0.004084885 0.000359846 0.000128452 -0.004348884 0.001078242 -0.005069573 0.002783555 -0.004054546 0.002037869 0.003218180 0.000162487 0.002633609 -0.000394257 0.000710597 -0.001031606 0.001007158 0.004155806 -0.015500856 -0.000021199 -0.007009154 0.003018467 0.000318983 -0.001796176 -0.010907340 0.011350172 0.002972705 0.003782854 -0.005114218 0.003740971 0.004560749 -0.005687855 0.004452992 0.006431119 -0.002262837 0.003707349 0.005711076 -0.001791511 -0.004281602 0.007323199 0.001291644 -0.002065504 0.006415554 0.008452555 -0.006675478 0.000465018 0.001783849 0.002028702 -0.006699228 -0.007180171 0.000823001 0.003616658 -0.007584813 -0.003882120 -0.002447076 -0.007143024 0.025174240 0.007169923 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -767.902434040605 -767.902475504629 -0.000041464025 -767.902475057776 0.000000446853 -767.902923050257 -0.000447992481 -767.902923377907 -0.000000327650 -767.902923352745 0.000000025162 -767.902923510766 -0.000000158021 -767.902923513889 -0.000000003123 -767.902923515004 -0.000000001115 -767.902923515006 -0.000000000002 -767.902923515000 0.000000000006 -767.902923515 11 7.642591530119e+02 -4.249124464844e+03 1.490015832850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 -18.765649 -18.765626 -18.764950 -18.762212 -9.997342 -9.984728 -9.949677 -9.949514 -9.933157 -9.930593 -9.907791 -9.907329 -9.902155 -9.896820 -9.894538 -9.893651 -0.978412 -0.965411 -0.904623 -0.891370 -0.800027 -0.705493 -0.670090 -0.656785 -0.652371 -0.617233 -0.589111 -0.565087 -0.555508 -0.517410 -0.489565 -0.472154 -0.469199 -0.453770 -0.451385 -0.429091 -0.419383 -0.407006 -0.394498 -0.392163 -0.382839 -0.376912 -0.372176 -0.355590 -0.352127 -0.351508 -0.338114 -0.329787 -0.318153 -0.309087 -0.300318 -0.296087 -0.289796 -0.274629 -0.271008 -0.242684 -0.222201 -0.219821 -0.209670 -0.202975 -0.200568 -0.023369 0.033618 0.053645 0.057001 0.069321 0.085086 0.090125 0.104842 0.108217 0.111746 0.114655 0.120633 0.125412 0.133830 0.138978 0.144498 0.149976 0.152665 0.159352 0.162107 0.169924 0.171073 0.174247 0.180860 0.186402 0.192295 0.196206 0.207331 0.210799 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29.116567 15.960953 15.959313 15.959291 15.958477 15.958264 15.958216 15.956501 15.957011 15.956771 15.955625 15.956024 15.957563 2.265251 2.339560 2.671100 2.778980 1.410687 1.559765 1.564314 1.485065 1.636491 1.636833 1.653752 1.652276 1.704361 1.409126 1.685965 1.245348 1.114376 1.380941 1.427846 1.219484 1.238647 1.695026 1.304522 1.316269 1.221948 1.193870 1.174056 1.510688 1.334558 1.406065 1.302006 1.342992 1.374446 1.520048 1.636539 1.726769 1.823268 1.934119 1.796526 2.101095 1.861458 2.210805 2.313911 2.223303 1.762807 1.396431 1.914941 1.776431 2.058030 2.022345 1.260546 1.285262 1.188072 1.395622 1.442951 1.471651 1.287656 1.271603 1.416760 1.323548 1.157817 1.524126 1.369894 1.847390 1.521392 1.961687 1.655682 1.688709 1.562743 1.825915 1.578560 1.416526 1.451198 1.839136 1.434152 1.526991 1.313915 1.406921 1.603857 1.499565 1.612488 1.428211 1.536513 1.694973 1.522275 1.778357 1.659396 1.871191 1.661777 1.845345 1.787184 2.179175 1.615832 1.878025 1.493353 2.093328 1.932121 2.083525 2.185006 2.325484 2.273900 2.184374 1.785809 1.786443 1.777471 2.146228 1.812203 1.943116 2.067073 2.023576 1.807039 1.755614 2.338017 1.811275 1.889646 1.970136 3.181507 2.409239 2.292073 2.501819 2.354630 2.597864 2.689802 2.825034 2.931563 2.890168 2.919269 2.724239 2.777115 2.958878 2.892368 2.890910 2.864139 2.811980 2.940553 2.919952 2.882082 2.779568 2.835559 2.783959 2.886307 2.817117 2.683181 2.780840 2.814217 2.800558 2.691357 2.798312 2.783582 2.735024 3.217551 2.813248 3.016084 2.969575 2.926028 2.906910 2.992779 3.045706 3.099395 3.098729 5.253379 5.046489 5.314193 5.597967 57.404442 57.402743 57.404972 57.396839 57.394863 57.379296 57.411669 57.395237 57.416556 57.381649 57.397713 57.377666 105.847836 105.842485 105.845954 105.836108 7.642591530119D+02 PT1475.700S 2017-11-10T08:54:05.000+01:00 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 O O O O C C C C C C C C C C C C H H H H H H H H H 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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 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 -18.76565 -18.76563 -18.76495 -18.76221 -9.99734 -9.98473 -9.94968 -9.94951 -9.93316 -9.93059 -9.90779 -9.90733 -9.90215 -9.89682 -9.89454 -9.89365 -0.97841 -0.96541 -0.90462 -0.89137 -0.80003 -0.70549 -0.67009 -0.65678 -0.65237 -0.61723 -0.58911 -0.56509 -0.55551 -0.51741 -0.48957 -0.47215 -0.46920 -0.45377 -0.45138 -0.42909 -0.41938 -0.40701 -0.39450 -0.39216 -0.38284 -0.37691 -0.37218 -0.35559 -0.35213 -0.35151 -0.33811 -0.32979 -0.31815 -0.30909 -0.30032 -0.29609 -0.28980 -0.27463 -0.27101 -0.24268 -0.22220 -0.21982 -0.20967 -0.20298 -0.20057 -0.02337 0.03362 0.05365 0.05700 0.06932 0.08509 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1.05124 -1.01163 0.15043 -0.40991 -0.33187 -0.56161 -1.35246 -0.11767 -0.98138 0.73469 0.39835 -0.06055 -0.34914 -0.21590 -0.43328 0.59324 -0.23353 0.29285 0.40682 0.06268 0.01859 -0.51426 -0.07277 -0.06877 -0.20486 0.00517 -0.03118 -0.00788 -0.05395 -0.05219 -0.06110 0.00165 0.05209 -0.00172 0.02328 -0.00232 -0.03044 0.04234 0.00638 -0.01374 0.02819 0.00633 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13237 0.85934 0.94046 0.92465 1.19804 0.97679 1.24170 0.38857 0.18560 0.43914 1.13237 0.85932 0.94197 0.92198 1.07767 1.29846 1.04300 0.30868 0.44010 0.23770 1.13245 0.85928 0.95047 0.91708 1.12578 1.17333 1.09691 0.31203 0.33830 0.35083 1.13245 0.85929 0.95077 0.91395 1.20594 1.11856 1.07162 0.38167 0.34791 0.27872 1.17433 0.81397 0.72050 0.65785 0.83667 0.85475 0.92620 0.05676 0.02781 0.26727 1.17435 0.81399 0.72693 0.56922 0.85438 0.88729 0.87146 -0.01453 0.11443 0.06975 1.17434 0.81404 0.72545 0.62638 0.87990 0.87361 0.86457 0.13056 0.08914 0.10543 1.17470 0.81372 0.75685 0.46717 0.78671 0.74571 0.87926 0.03705 0.01780 0.04838 1.17433 0.81416 0.72254 0.64970 0.84511 0.91511 0.88374 0.09237 0.25303 0.14616 1.17444 0.81411 0.75011 0.52066 0.80061 0.90780 0.87574 0.21321 0.14187 0.03727 1.17447 0.81408 0.75513 0.51308 0.78718 0.86963 0.91567 0.19406 0.05368 0.13223 1.17463 0.81379 0.76285 0.58281 0.82516 0.87855 0.75870 0.05154 0.16393 0.12598 1.17443 0.81418 0.74811 0.60502 0.92301 0.90003 0.75953 0.19947 0.13523 0.07011 1.17443 0.81419 0.74836 0.60231 0.88430 0.79304 0.90439 0.17503 0.10254 0.12452 1.17435 0.81429 0.74519 0.68276 0.86253 0.83655 0.93414 0.15216 0.14205 0.18766 1.17435 0.81429 0.74569 0.68453 0.95970 0.94995 0.72406 0.21532 0.18898 0.08107 0.51678 0.20327 0.51582 0.20565 0.51712 0.22523 0.51513 0.24786 0.51400 0.24724 0.51369 0.23556 0.51826 0.21761 0.51398 0.24835 0.51598 0.25344 0.51613 0.27225 0.51607 0.27150 0.51606 0.25432 0.51436 0.25881 0.51433 0.27486 0.50993 0.25227 0.51370 0.26629 0.51070 0.26119 0.51432 0.25743 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 O O O O 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 -0.286671 -0.261245 -0.256448 -0.260892 -0.336118 -0.067288 -0.283429 0.272661 -0.496253 -0.235804 -0.209219 -0.137945 -0.329122 -0.323108 -0.531674 -0.537942 0.279952 0.278528 0.257646 0.237002 0.238759 0.250750 0.264124 0.237670 0.230581 0.211624 0.212424 0.229621 0.226834 0.210807 0.237796 0.220017 0.228112 0.228249 0.00000 -1.84345082e-01 7.76883802e-01 -5.25606524e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4686 1.9746 -1.3360 2.4297 -92.5075 -91.4908 -92.1533 2.3599 -3.8651 -1.1162 -0.4569 0.5597 -0.1028 2.3599 -3.8651 -1.1162 27.1405 12.8947 -7.4065 -11.6012 34.0372 -42.4760 -16.9166 -4.3157 3.0348 -12.9358 -2930.1001 -811.8416 -729.4794 58.7679 -55.9202 -3.8056 0.0716 -33.5974 4.4957 -655.5537 -619.0467 -262.9115 2.0453 5.0099 17.8295 0 -767.9029235 4.747E-9 8.792E-5 -0.3397223,0.4161328,-0.0764105,1.7545417,-2.8735713,-0.8298765 C01 [X(C12H18O4)] -0.1843451 0.7768838 -0.5256065 @ -0.000091089 -0.000044371 0.000058057 0.000316918 0.000098295 0.000080513 -0.000102854 -0.000025798 0.000054353 -0.000145251 -0.000015927 0.000066494 0.000038632 0.000019698 0.000009857 0.000006229 0.000062260 0.000007600 0.000203294 0.000063160 0.000074538 -0.000459348 -0.000020519 -0.000185732 0.000046450 -0.000113086 0.000015981 0.000148848 0.000017197 0.000228454 -0.000205939 -0.000050483 -0.000225837 0.000170304 -0.000002500 -0.000032776 0.000034490 -0.000019419 -0.000084445 0.000091549 0.000078781 -0.000023123 0.000121207 -0.000046182 -0.000093973 -0.000054760 -0.000001795 0.000066781 -0.000012220 -0.000010514 -0.000019269 -0.000003083 -0.000029108 -0.000042021 -0.000019469 -0.000005449 0.000025328 0.000014019 0.000017541 -0.000005375 0.000051653 0.000037206 0.000005892 0.000052723 -0.000033007 -0.000058349 -0.000035950 -0.000038917 0.000029926 -0.000050504 0.000052558 0.000081979 0.000006920 0.000003238 -0.000008192 -0.000020492 0.000016705 -0.000020128 -0.000007829 -0.000000491 -0.000008083 0.000000851 -0.000011827 -0.000006667 -0.000009118 0.000027716 -0.000001518 -0.000041006 -0.000008049 0.000041460 -0.000049124 0.000008200 0.000015010 0.000017315 -0.000018264 -0.000006995 0.000007442 0.000003630 -0.000025397 -0.000020805 -0.000010476 -0.000014341 208.12599999999992 AuxInfo=1/0/N:15,16,11,10,13,14,9,7,6,5,12,8,1,2,3,4/E:(1,2)(5,6)(13,14)(15,16)/CRV:3.3,4.3/rA:34OOOOCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s1s2s5s7;s6s7;s5;s7s10;s3s4s6;s3;s4s13;s1;s2;s5;s6;s7;s9;s9;s10;s12;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000208304 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.12599999999992 0 1 AuxInfo=1/0/N:15,16,11,10,13,14,9,7,6,5,12,8,1,2,3,4/E:(1,2)(5,6)(13,14)(15,16)/CRV:3.3,4.3/rA:34OOOOCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s1s2s5s7;s6s7;s5;s7s10;s3s4s6;s3;s4s13;s1;s2;s5;s6;s7;s9;s9;s10;s12;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20451.inp" -scrdir="/scratch/" chk=000208304-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000208304 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 16 16 16 16 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 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 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 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 (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| 0.000362 0.000114 0.103940 0.029664 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.959434e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1226.9465289053 196 456 196 61 61 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 34 34 34 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 0 208.12599999999992 AuxInfo=1/0/N:15,16,11,10,13,14,9,7,6,5,12,8,1,2,3,4/E:(1,2)(5,6)(13,14)(15,16)/CRV:3.3,4.3/rA:34OOOOCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s1s2s5s7;s6s7;s5;s7s10;s3s4s6;s3;s4s13;s1;s2;s5;s6;s7;s9;s9;s10;s12;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.380245 0.000000 5.018540 6.242805 0.000000 4.833091 5.659304 2.335693 0.000000 2.460145 2.593633 3.910553 3.073272 0.000000 2.718363 3.780468 2.492388 2.494380 1.582488 0.000000 2.578214 2.464732 4.500857 4.768357 2.295332 2.468663 0.000000 1.460877 1.446545 4.860700 4.514647 1.573179 2.396977 1.570083 0.000000 2.823164 3.728618 3.093666 3.907448 2.471669 1.573311 1.574476 2.408472 0.000000 3.684038 2.929250 4.356804 3.622191 1.527788 2.512084 2.343377 2.374997 2.890609 0.000000 3.728108 2.856273 4.684779 4.585883 2.334857 2.904960 1.529818 2.368566 2.487716 1.365492 0.000000 4.233624 5.083266 1.472174 1.472924 2.602594 1.533285 3.648444 3.804074 2.600975 2.999562 3.590217 0.000000 5.284489 6.846687 1.481045 2.418368 4.486206 3.134388 5.449295 5.455804 4.051665 5.276926 5.792180 2.357290 0.000000 5.176175 6.505805 2.417286 1.482023 4.032804 3.141614 5.605645 5.260516 4.503291 4.895328 5.743494 2.359605 1.563138 0.000000 1.471418 2.884635 6.085960 6.224295 3.807332 3.953951 3.131832 2.457215 3.558471 4.805591 4.502464 5.480373 6.385057 6.482460 0.000000 2.972939 1.469586 6.920904 5.879950 3.071211 4.463931 3.790286 2.446334 4.836817 3.596474 3.978566 5.663295 7.303081 6.672127 3.625215 0.000000 2.833811 3.017673 4.342518 2.941120 1.098242 2.256956 3.349510 2.293935 3.459995 2.253789 3.319140 3.011677 4.618091 3.813745 4.267637 2.953314 0.000000 2.445408 4.121928 2.733962 2.732758 2.189529 1.104236 3.156223 2.734319 2.203873 3.460369 3.877980 2.162898 2.855853 2.863047 3.672029 4.627984 2.500698 0.000000 3.034913 2.784779 5.339847 5.832898 3.347889 3.465843 1.099445 2.285456 2.274975 3.317425 2.244284 4.649263 6.307712 6.599832 3.060152 4.236165 4.359568 4.026969 0.000000 2.731403 4.163464 3.444068 4.538099 3.238984 2.216951 2.228370 2.854861 1.103189 3.913114 3.466549 3.305860 4.160636 4.818355 3.140887 5.261230 4.108713 2.334601 2.557267 0.000000 3.924275 4.592519 2.862191 4.095802 3.226621 2.238430 2.225451 3.375724 1.103179 3.228987 2.679425 2.638756 4.103791 4.756221 4.582774 5.751527 4.225808 2.999718 2.757345 1.784646 0.000000 4.662946 3.749757 4.752195 3.668252 2.330842 3.288559 3.412843 3.388964 3.858300 1.092384 2.208843 3.350896 5.650743 5.084242 5.841649 4.146815 2.680463 4.222950 4.345208 4.912323 4.036505 0.000000 4.839012 5.233682 2.080106 2.086746 2.891142 2.208272 3.674410 4.101181 2.872540 2.687353 3.207322 1.101521 3.249299 3.252352 6.036301 5.902051 3.426953 3.103395 4.646973 3.780781 2.601553 2.832738 0.000000 4.731438 3.632237 5.339991 5.397561 3.405461 3.879506 2.329239 3.378846 3.261187 2.208439 1.092739 4.355219 6.578805 6.613852 5.342332 4.782142 4.349283 4.891119 2.662001 4.201824 3.149536 2.698239 3.758541 0.000000 6.368912 7.922228 2.082947 3.171653 5.530840 4.175179 6.420551 6.528103 4.973075 6.205018 6.696799 3.212989 1.101683 2.240941 7.425428 8.389824 5.655612 3.950295 7.247455 5.053791 4.857679 6.492137 3.916033 7.401594 0.000000 4.866693 6.726808 2.136623 3.177315 4.616585 3.206585 5.383288 5.313749 3.956359 5.614797 6.007801 2.946878 1.106749 2.222562 5.815135 7.204312 4.774385 2.613825 6.137839 3.779136 4.179342 6.156180 3.943314 6.855848 1.804236 0.000000 4.694029 6.199799 3.183566 2.136778 3.938334 3.225387 5.630408 5.014049 4.647084 5.070660 5.944849 2.956103 2.222295 1.106827 5.983753 6.212808 3.541864 2.633254 6.596411 4.829402 5.130692 5.360944 3.953389 6.915260 3.004797 2.376140 0.000000 6.229142 7.459283 3.163135 2.084467 4.954130 4.181379 6.624217 6.271696 5.543155 5.691981 6.626609 3.211033 2.241161 1.101817 7.556666 7.525196 4.625706 3.958475 7.639621 5.893544 5.706702 5.710001 3.913721 7.444904 2.436433 3.010189 1.804555 0.000000 2.062637 3.794951 6.502483 6.632335 4.522122 4.538981 4.144985 3.357375 4.322753 5.692948 5.516301 6.022056 6.569238 6.664667 1.101146 4.246140 4.804043 4.002948 4.119653 3.743156 5.355434 6.697658 6.715142 6.398425 7.580986 5.861213 6.028771 7.711803 0.000000 2.136875 3.430963 5.891073 6.425282 4.154382 4.003722 2.914261 2.830513 3.200510 4.973960 4.415610 5.466144 6.335841 6.682538 1.108365 4.454710 4.823062 3.833696 2.588029 2.596757 4.085165 6.058515 5.954343 5.133030 7.315145 5.746929 6.322626 7.781541 1.803779 0.000000 2.131708 2.501180 6.940285 6.899686 4.175386 4.658144 3.407196 2.671768 4.235529 4.974987 4.609271 6.185775 7.322547 7.305537 1.105131 3.190685 4.601798 4.526719 3.177593 3.993187 5.220443 5.966407 6.622626 5.352036 8.383472 6.826390 6.806090 8.360686 1.810719 1.806533 0.000000 3.591042 2.129273 6.755194 5.420073 2.885636 4.426917 4.090752 2.838219 5.037972 3.208043 3.905874 5.387112 7.146394 6.346277 4.511045 1.107655 2.554117 4.708965 4.724645 5.637039 5.854186 3.491710 5.531136 4.685823 8.197944 7.205810 5.967324 7.095985 5.138786 5.282071 4.211061 0.000000 2.612231 2.134905 6.854788 5.802894 3.251314 4.440144 4.179071 2.653713 4.959984 4.172655 4.633587 5.699113 7.024742 6.367114 3.284407 1.106680 2.942839 4.334722 4.653947 5.210628 5.973875 4.778581 6.133737 5.551121 8.118247 6.808517 5.749309 7.223666 3.645005 4.273894 3.010271 1.811165 0.000000 3.827894 2.061862 7.977345 6.960868 4.117354 5.507827 4.522920 3.341491 5.730175 4.447968 4.671249 6.719398 8.393379 7.771968 4.156741 1.101226 4.035590 5.686178 4.767742 6.116753 6.617530 4.934342 6.896029 5.320366 9.481713 8.271884 7.298713 8.615458 4.750006 4.977194 3.455534 1.802961 1.809214 0.000000 C12H18O4 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 0 208.12599999999992 AuxInfo=1/0/N:15,16,11,10,13,14,9,7,6,5,12,8,1,2,3,4/E:(1,2)(5,6)(13,14)(15,16)/CRV:3.3,4.3/rA:34OOOOCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s1s2s5s7;s6s7;s5;s7s10;s3s4s6;s3;s4s13;s1;s2;s5;s6;s7;s9;s9;s10;s12;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9666098 0.3493227 0.3371448 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= 8778 NPrTT= 44346 LenC2= 8212 LenP2D= 27449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.15D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 195 195 195 195 195 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -767.676569305670 -767.742961768628 -0.066392462958 -767.894112664315 -0.151150895686 -767.897359399034 -0.003246734719 -767.902545520271 -0.005186121237 -767.902672587217 -0.000127066946 -767.902694140321 -0.000021553104 -767.902700187233 -0.000006046912 -767.902794645743 -0.000094458509 -767.902794981770 -0.000000336027 -767.902794963969 0.000000017800 -767.902795051696 -0.000000087726 -767.902795054756 -0.000000003060 -767.902795055220 -0.000000000464 -767.902795055280 -0.000000000061 -767.902795055258 0.000000000022 -767.902795055 16 7.642596906478e+02 -4.249125000954e+03 1.490015986345e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 939524096 MDV= 753017080 LenX= 753017080 LenY= 752978223 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203025. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.24D-15 1.00D-09 XBig12= 1.44D+02 4.42D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.24D-15 1.00D-09 XBig12= 3.39D+01 9.25D-01. 102 vectors produced by pass 2 Test12= 8.24D-15 1.00D-09 XBig12= 1.15D-01 3.28D-02. 102 vectors produced by pass 3 Test12= 8.24D-15 1.00D-09 XBig12= 4.13D-05 4.29D-04. 62 vectors produced by pass 4 Test12= 8.24D-15 1.00D-09 XBig12= 2.80D-09 3.59D-06. 3 vectors produced by pass 5 Test12= 8.24D-15 1.00D-09 XBig12= 1.77D-13 4.00D-08. 2 vectors produced by pass 6 Test12= 8.24D-15 1.00D-09 XBig12= 1.89D-16 1.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 475 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.958 -4.427 127.306 -3.387 -0.554 123.249 204.891 -8.504 214.262 -17.398 -3.531 227.501 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2334.200S 2017-11-10T09:04:01.000+01:00 -18.76564 -18.76561 -18.76495 -18.76221 -9.99733 -9.98472 -9.94966 -9.94951 -9.93315 -9.93059 -9.90779 -9.90733 -9.90215 -9.89682 -9.89454 -9.89365 -0.97840 -0.96541 -0.90462 -0.89136 -0.80002 -0.70549 -0.67009 -0.65679 -0.65237 -0.61723 -0.58911 -0.56508 -0.55551 -0.51741 -0.48956 -0.47215 -0.46920 -0.45376 -0.45137 -0.42909 -0.41938 -0.40700 -0.39450 -0.39216 -0.38284 -0.37691 -0.37217 -0.35559 -0.35212 -0.35151 -0.33812 -0.32978 -0.31815 -0.30909 -0.30032 -0.29609 -0.28980 -0.27463 -0.27101 -0.24268 -0.22220 -0.21982 -0.20967 -0.20297 -0.20057 -0.02337 0.03365 0.05364 0.05700 0.06933 0.08509 0.09012 0.10485 0.10822 0.11176 0.11466 0.12064 0.12541 0.13385 0.13898 0.14451 0.14998 0.15267 0.15934 0.16211 0.16992 0.17108 0.17425 0.18086 0.18640 0.19229 0.19621 0.20733 0.21080 0.21304 0.22867 0.23361 0.24347 0.24467 0.25398 0.25692 0.27003 0.27300 0.29387 0.29993 0.30346 0.30604 0.30965 0.32033 0.32733 0.33070 0.33891 0.34424 0.35025 0.36398 0.37550 0.37864 0.39103 0.40016 0.40451 0.41878 0.42220 0.44918 0.45971 0.47327 0.47841 0.48575 0.50841 0.51795 0.54279 0.55613 0.56191 0.58161 0.58653 0.60162 0.64892 0.66776 0.68967 0.71595 0.73726 0.76536 0.78979 0.84061 0.86356 0.87032 0.88143 0.90874 0.91554 0.91707 0.92531 0.93209 0.95529 0.97220 0.97917 0.99221 1.02431 1.04088 1.05772 1.06960 1.07407 1.08604 1.08730 1.09132 1.11187 1.13015 1.13480 1.14504 1.16715 1.17394 1.19607 1.21042 1.23813 1.24482 1.26853 1.29270 1.31014 1.34149 1.39405 1.45084 1.58288 1.75082 1.76054 1.78909 1.82434 22.41010 22.47903 22.51382 22.53640 22.54465 22.57602 22.58504 22.61994 22.64912 22.66976 22.69670 22.72846 41.54067 41.54505 41.58060 41.62036 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 O O O O 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 -0.286743 -0.261271 -0.256555 -0.261020 -0.336065 -0.067675 -0.284036 0.273329 -0.496077 -0.235780 -0.209052 -0.137529 -0.329144 -0.322891 -0.531766 -0.538016 0.279944 0.278569 0.257730 0.236938 0.238770 0.250758 0.264021 0.237610 0.230575 0.211603 0.212342 0.229561 0.226842 0.210798 0.237805 0.220036 0.228128 0.228260 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O C C C C C C C C C C C C -0.286743 -0.261271 -0.256555 -0.261020 -0.056121 0.210895 -0.026306 0.273329 -0.020369 0.014979 0.028558 0.126493 0.113034 0.119012 0.143678 0.138408 0.00000 2.11344657e-01 8.48753076e-01 3.85121353e-01 1.42958082e+02 -4.42738566e+00 1.27305898e+02 -3.38702213e+00 -5.54192705e-01 1.23249348e+02 -46.4900 -17.8538 -12.6754 -6.9146 -0.0005 -0.0004 -0.0002 42.2255 65.1113 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -45.8370 42.1348 65.1069 89.2706 103.4425 124.5456 138.7072 154.5420 164.0967 178.0678 207.8712 266.9817 298.3359 321.6522 355.1065 393.6673 415.0087 428.6794 475.7443 498.8584 575.8688 628.9088 682.4451 689.7269 717.7964 736.0777 797.4720 816.7994 827.9593 838.8389 857.4270 874.7382 890.6464 924.7450 927.9329 935.0499 948.2511 954.9249 962.5126 968.7957 987.0094 1007.3895 1023.5862 1038.8332 1064.9226 1080.5361 1087.5515 1108.3694 1111.1176 1120.3849 1123.9146 1147.2135 1155.7896 1164.8440 1170.1980 1183.4338 1185.3340 1193.1018 1226.3045 1255.7692 1264.7251 1270.1745 1285.5422 1293.4522 1306.1667 1318.4720 1320.6923 1355.8305 1418.6363 1428.9581 1459.0410 1464.2174 1467.1740 1476.6264 1481.8895 1485.2543 1493.9654 1585.2899 2959.0892 2960.8236 2985.9356 3001.0481 3022.9608 3037.8498 3049.6760 3055.8784 3070.1962 3079.6429 3086.6483 3093.8980 3094.7503 3107.4829 3111.0926 3111.8299 3161.7413 3193.7721 1.8124 4.2008 3.6916 3.3287 2.9711 3.1049 3.5718 1.7918 1.4274 1.3594 2.9558 3.9787 4.7841 2.7233 4.4742 4.5125 3.2119 4.0533 3.2833 4.7778 3.2555 5.1004 6.3700 5.8557 2.5842 2.4447 2.7012 3.0208 1.4888 3.3985 2.7565 2.6161 3.7353 2.7851 1.4591 5.3453 3.7455 2.7137 6.0496 2.5919 2.3982 7.2829 4.7417 3.7535 2.2280 2.6651 1.4145 1.5675 1.3801 1.3205 1.5997 1.2967 1.4123 1.1534 1.9042 1.1318 1.4081 1.6858 1.5939 1.2874 1.4747 1.2055 1.5597 1.4678 1.2404 1.3660 1.6932 1.3851 1.1281 1.1439 1.0567 1.0570 1.0826 1.0508 1.0864 1.0525 1.0848 5.8347 1.0320 1.0338 1.0642 1.0646 1.0621 1.0821 1.1027 1.0994 1.1004 1.0913 1.1017 1.1022 1.0923 1.0979 1.0936 1.1017 1.0879 1.1093 0.0022 0.0044 0.0092 0.0156 0.0187 0.0284 0.0405 0.0252 0.0226 0.0254 0.0753 0.1671 0.2509 0.1660 0.3324 0.4120 0.3259 0.4389 0.4378 0.7005 0.6361 1.1886 1.7479 1.6413 0.7845 0.7804 1.0121 1.1874 0.6013 1.4089 1.1940 1.1794 1.7458 1.4032 0.7403 2.7536 1.9843 1.4580 3.3021 1.4333 1.3765 4.3546 2.9270 2.3866 1.4887 1.8333 0.9857 1.1346 1.0039 0.9766 1.1906 1.0055 1.1116 0.9220 1.5363 0.9339 1.1656 1.4139 1.4122 1.1962 1.3898 1.1459 1.5186 1.4469 1.2468 1.3991 1.7400 1.5002 1.3377 1.3762 1.3254 1.3352 1.3730 1.3499 1.4057 1.3680 1.4265 8.6395 5.3240 5.3395 5.5900 5.6489 5.7186 5.8837 6.0425 6.0489 6.1115 6.0984 6.1842 6.2159 6.1638 6.2464 6.2362 6.2853 6.4073 6.6666 1.1878 1.1813 1.8370 1.7535 2.6500 5.7782 5.1229 0.2935 1.3152 1.0380 2.9033 14.3373 4.9329 1.9820 12.5843 14.7483 12.5879 0.0452 2.2307 20.7463 1.3408 3.2268 7.7914 1.3488 25.8963 67.2134 12.9402 29.2535 9.1323 18.2132 15.2095 14.0923 13.3625 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