Gaussian 09 GINC-KIMIK2020 CBGUSER 000066291 EM64L-G09RevD.01 31-May-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 160.12779999999998 0 1 AuxInfo=1/0/N:13,12,11,10,9,7,6,4,2,8,3,5,1/rA:39OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s5;s7;s8;s9;s10;s11;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11258.inp" -scrdir="/scratch/" chk=000066291.chk nprocshared=4 mem=7GB #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 000066291 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 33 3 4 14 15 5 16 17 6 18 19 8 20 7 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 34 35 36 37 38 39 1.4294 0.9726 1.5311 1.5307 1.0971 1.0956 1.5347 1.098 1.0979 1.5328 1.0968 1.0955 1.5346 1.0946 1.5312 1.097 1.0969 1.5322 1.097 1.097 1.5321 1.096 1.0978 1.5291 1.0972 1.0971 1.5215 1.0959 1.0957 1.5211 1.096 1.096 1.0947 1.0944 1.0947 1.0946 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 5 3 3 3 4 4 14 2 2 2 5 5 16 2 2 2 6 6 18 1 1 1 3 3 8 4 4 4 7 7 21 6 6 6 9 9 23 5 5 5 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 10 10 10 34 34 35 11 11 11 37 37 38 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 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 33 4 14 15 14 15 15 5 16 17 16 17 17 6 18 19 18 19 19 3 8 20 8 20 20 7 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 34 35 36 35 36 36 37 38 39 38 39 39 107.7532 113.1854 108.345 110.0083 108.8268 109.895 106.3301 115.7348 109.2443 108.647 108.7903 108.8409 105.0511 113.2111 109.341 109.8397 109.3177 107.9679 106.9671 108.5421 108.2774 105.6509 115.4196 109.5775 108.9209 113.1728 109.2821 109.0066 109.1374 109.221 106.8238 113.253 109.2168 109.1204 109.0002 109.2438 106.804 114.2158 109.4878 108.8014 108.8723 108.1799 107.0368 113.3567 108.9589 109.0501 109.2098 109.3031 106.7498 111.2758 109.6765 110.3481 109.3476 108.7808 107.32 111.3748 109.7749 109.7901 109.3078 109.2442 107.255 111.0081 110.2326 111.0078 108.0821 108.3373 108.067 110.2349 111.0003 111.0105 108.0818 108.0815 108.3263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 4 4 4 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 1 1 1 3 3 3 20 20 20 4 4 4 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 3 8 20 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 1 8 20 1 8 20 1 8 20 7 21 22 7 21 22 7 21 22 10 25 26 10 25 26 10 25 26 9 23 24 9 23 24 9 23 24 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 -62.932 63.0535 179.6159 62.5513 -60.6106 -174.6958 -176.6597 60.1783 -53.9069 -60.8111 176.027 61.9418 -179.7361 58.1242 -58.9686 59.7484 -62.3914 -179.4842 -56.3113 -178.451 64.4562 -175.8756 62.4122 -60.9595 -52.4753 -174.1874 62.4408 61.4739 -60.2382 176.3901 178.9739 57.1343 -59.2775 -58.8733 179.287 62.8753 57.152 -64.6877 178.9006 55.0127 177.3822 -65.9518 176.867 -60.7635 55.9025 -59.4155 62.9541 179.6201 177.5438 55.8727 -60.5426 -60.5355 177.7935 61.3781 55.9155 -65.7556 177.8291 178.9344 57.1109 -59.0567 -59.2732 178.9034 62.7357 57.0898 -64.7336 179.0987 -179.7276 59.1532 -58.8701 57.5673 -63.552 178.4247 -58.419 -179.5383 62.4384 -179.4686 59.3311 -58.3382 -57.7855 -178.9858 63.345 58.6636 -62.5367 179.7941 60.436 -179.8359 -60.1267 -178.2524 -58.5243 61.1849 -61.337 58.3911 178.1002 -179.967 -60.2428 60.3025 -58.4944 61.2298 -178.2249 58.5841 178.3083 -61.1463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 234 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= 8515 NPrTT= 41392 LenC2= 7378 LenP2D= 23478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.30D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00300 0.00332 0.00335 0.00346 0.00350 0.00365 0.00378 0.00381 0.00438 0.00487 0.01021 0.03248 0.03344 0.03428 0.03441 0.03450 0.03475 0.03517 0.03537 0.03554 0.04018 0.04625 0.04775 0.04789 0.04798 0.04803 0.04804 0.04827 0.04831 0.04884 0.05124 0.05536 0.05541 0.05574 0.05607 0.07852 0.08274 0.08362 0.08430 0.08455 0.08462 0.08469 0.08552 0.08685 0.08928 0.12207 0.12256 0.12276 0.12289 0.12296 0.12319 0.12372 0.12483 0.12757 0.15813 0.15999 0.16000 0.16001 0.16015 0.16038 0.16362 0.17169 0.19599 0.21422 0.21683 0.21901 0.21908 0.21916 0.21925 0.22018 0.22545 0.23158 0.28813 0.29171 0.29210 0.29290 0.29344 0.29390 0.29538 0.29671 0.29758 0.30246 0.31249 0.33666 0.33920 0.33982 0.34000 0.34009 0.34013 0.34017 0.34020 0.34025 0.34026 0.34078 0.34115 0.34130 0.34145 0.34164 0.34171 0.34205 0.34230 0.34265 0.34273 0.34278 0.34290 0.34304 0.34319 0.34858 0.40378 0.52319 RFO step: Lambda=-1.21509391D-07. 1 2 3 0.00128537 0.00000106 0.00000000 0.00000082 0.00000006 0.00000006 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 2.80825 1.87566 2.92808 2.92300 2.09620 2.09583 2.92259 2.09362 2.10209 2.92037 2.09791 2.09631 2.91692 2.08799 2.92033 2.09854 2.09817 2.92030 2.09801 2.09820 2.91932 2.09547 2.10235 2.92132 2.09828 2.09820 2.91635 2.09648 2.09087 2.91780 2.09634 2.09623 2.09144 2.08913 2.09175 2.08934 2.09105 2.09094 1.88048 1.99803 1.88727 1.92142 1.89526 1.90754 1.84808 2.02296 1.91101 1.89974 1.87326 1.88851 1.86179 1.96840 1.90717 1.92000 1.90942 1.90086 1.85451 1.90914 1.93237 1.78876 1.98862 1.92227 1.91229 1.97996 1.90652 1.90586 1.90669 1.90741 1.85312 1.97834 1.90720 1.90713 1.90700 1.90646 1.85357 1.97829 1.90468 1.90002 1.90577 1.91598 1.85503 1.97845 1.90787 1.90837 1.90593 1.90543 1.85364 1.96933 1.90185 1.89971 1.91194 1.92413 1.85313 1.97272 1.90477 1.90491 1.91171 1.91193 1.85401 1.93869 1.94280 1.94234 1.87909 1.87727 1.88068 1.94679 1.93681 1.93732 1.88130 1.88114 1.87767 -1.06169 1.14386 -3.10122 1.04752 -1.07390 -3.10300 -3.12073 1.04104 -0.98806 -1.10934 3.05243 1.02334 3.03653 0.90887 -1.12076 0.92599 -1.20167 3.05188 -1.08238 3.07315 1.04352 -3.01945 1.09065 -1.06620 -0.87802 -3.05110 1.07524 1.12512 -1.04795 3.07838 3.12432 0.99277 -1.02687 -1.03248 3.11916 1.09952 0.98765 -1.14389 3.11965 1.03612 -3.11918 -1.10149 -3.08649 -0.95860 1.05909 -0.92424 1.20365 -3.06185 3.14038 1.00905 -1.01221 -1.01136 3.14050 1.11923 1.00924 -1.12209 3.13984 -3.14150 1.01117 -1.01126 -1.01006 -3.14057 1.12018 1.01072 -1.11979 3.14097 -3.08700 1.06846 -0.94526 1.06891 -1.05881 -3.07253 -0.95827 -3.08599 1.18347 -3.13994 1.01145 -1.00776 -1.00834 -3.14013 1.12384 1.01136 -1.12043 -3.13964 1.06084 -3.12857 -1.03032 -3.10032 -1.00655 1.09170 -1.06719 1.02658 3.12483 -3.13448 -1.03650 1.05059 -1.00658 1.09140 -3.10470 1.02047 3.11845 -1.07765 -0.00011 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00003 0.00003 0.00002 0.00003 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00004 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00003 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00004 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00005 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00001 0.00006 -0.00001 -0.00003 -0.00006 -0.00004 0.00001 0.00003 -0.00004 0.00000 0.00013 -0.00002 0.00001 -0.00003 -0.00001 0.00004 -0.00003 -0.00002 0.00004 -0.00003 0.00002 0.00003 -0.00002 -0.00003 0.00009 -0.00002 -0.00004 0.00008 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00002 -0.00001 0.00004 -0.00011 0.00003 0.00002 0.00003 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0.00045 0.00047 0.00042 0.00035 0.00036 0.00038 0.00032 0.00033 0.00035 0.00037 0.00037 0.00040 0.00002 0.00005 -0.00010 -0.00017 -0.00013 -0.00029 0.00000 0.00003 -0.00012 0.00037 0.00039 0.00033 0.00034 0.00037 0.00030 0.00034 0.00037 0.00030 0.00029 0.00026 0.00024 0.00035 0.00033 0.00031 0.00043 0.00040 0.00039 -0.00001 -0.00002 0.00002 -0.00003 -0.00004 0.00000 0.00002 0.00001 0.00005 0.00002 0.00001 0.00017 -0.00004 -0.00001 0.00000 -0.00004 0.00010 0.00005 0.00010 0.00000 -0.00001 -0.00010 0.00001 0.00005 0.00003 0.00002 0.00006 0.00002 0.00001 0.00005 0.00004 -0.00005 -0.00001 0.00004 0.00003 0.00005 -0.00006 0.00000 0.00000 0.00002 0.00000 0.00002 0.00008 0.00002 0.00006 0.00003 0.00004 -0.00001 0.00003 -0.00012 0.00014 -0.00013 0.00001 0.00007 0.00026 -0.00017 -0.00011 0.00003 0.00009 -0.00014 -0.00004 -0.00013 0.00007 -0.00008 0.00011 0.00007 0.00003 -0.00012 -0.00003 0.00022 0.00002 -0.00014 -0.00007 0.00009 -0.00007 0.00005 -0.00003 0.00004 -0.00013 0.00004 0.00004 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-0.00013 -0.00029 -0.00014 0.00001 -0.00016 -0.00010 0.00005 -0.00012 0.00135 0.00139 0.00128 0.00121 0.00124 0.00113 0.00133 0.00137 0.00126 0.00029 0.00020 0.00027 0.00021 0.00012 0.00020 0.00024 0.00015 0.00023 0.00002 -0.00009 0.00018 0.00002 -0.00002 -0.00004 -0.00010 0.00007 0.00006 0.00012 -0.00004 -0.00002 0.00003 -0.00002 0.00005 0.00000 0.00001 0.00010 0.00000 -0.00002 0.00010 0.00002 -0.00002 0.00001 0.00002 0.00001 0.00014 -0.00008 -0.00004 0.00008 -0.00002 -0.00003 0.00000 0.00007 0.00001 0.00005 0.00001 0.00001 0.00001 0.00002 -0.00008 0.00004 -0.00010 0.00003 0.00010 0.00023 -0.00016 -0.00010 0.00009 0.00017 -0.00028 -0.00004 -0.00010 0.00007 -0.00009 0.00005 0.00012 0.00006 -0.00016 -0.00014 0.00032 -0.00001 -0.00011 -0.00001 0.00004 -0.00007 0.00004 -0.00006 0.00007 -0.00016 0.00003 0.00005 -0.00005 0.00010 0.00005 -0.00018 0.00030 0.00000 -0.00010 -0.00012 0.00012 0.00012 0.00003 -0.00015 -0.00002 -0.00005 0.00007 -0.00019 0.00004 0.00010 0.00000 -0.00015 0.00023 -0.00012 0.00004 0.00009 -0.00009 -0.00003 0.00013 0.00006 -0.00005 -0.00001 0.00000 0.00007 -0.00007 -0.00001 -0.00002 0.00004 -0.00006 -0.00003 0.00008 0.00319 0.00353 0.00325 -0.00066 -0.00082 -0.00034 -0.00084 -0.00099 -0.00052 -0.00074 -0.00090 -0.00043 0.00027 0.00049 0.00036 0.00044 0.00066 0.00052 0.00036 0.00058 0.00044 0.00010 0.00003 -0.00004 0.00012 0.00005 -0.00002 -0.00007 -0.00014 -0.00022 0.00041 0.00034 0.00028 0.00019 0.00012 0.00006 0.00032 0.00025 0.00018 -0.00168 -0.00172 -0.00141 -0.00149 -0.00152 -0.00122 -0.00136 -0.00140 -0.00109 -0.00066 -0.00050 -0.00060 -0.00059 -0.00043 -0.00053 -0.00051 -0.00035 -0.00046 0.00081 0.00073 0.00071 0.00070 0.00062 0.00060 0.00078 0.00070 0.00069 -0.00016 -0.00006 -0.00040 -0.00035 -0.00025 -0.00059 -0.00037 -0.00027 -0.00062 0.00009 0.00026 0.00004 0.00020 0.00037 0.00015 0.00024 0.00042 0.00019 0.00164 0.00165 0.00153 0.00156 0.00157 0.00144 0.00176 0.00177 0.00164 0.00028 0.00017 0.00029 0.00018 0.00008 0.00019 0.00026 0.00016 0.00028 2.80826 1.87557 2.92826 2.92302 2.09617 2.09579 2.92248 2.09369 2.10215 2.92050 2.09786 2.09629 2.91695 2.08798 2.92039 2.09854 2.09818 2.92040 2.09801 2.09818 2.91942 2.09549 2.10233 2.92134 2.09830 2.09820 2.91649 2.09640 2.09083 2.91788 2.09632 2.09619 2.09143 2.08920 2.09176 2.08939 2.09106 2.09094 1.88049 1.99805 1.88719 1.92146 1.89516 1.90757 1.84818 2.02319 1.91085 1.89964 1.87335 1.88869 1.86151 1.96835 1.90707 1.92007 1.90933 1.90090 1.85463 1.90920 1.93221 1.78862 1.98893 1.92226 1.91218 1.97995 1.90655 1.90579 1.90673 1.90736 1.85319 1.97818 1.90723 1.90718 1.90694 1.90656 1.85362 1.97810 1.90498 1.90002 1.90567 1.91586 1.85515 1.97857 1.90790 1.90822 1.90591 1.90538 1.85371 1.96914 1.90189 1.89980 1.91194 1.92398 1.85336 1.97260 1.90481 1.90500 1.91162 1.91191 1.85414 1.93875 1.94275 1.94234 1.87910 1.87734 1.88061 1.94678 1.93679 1.93736 1.88123 1.88111 1.87775 -1.05850 1.14738 -3.09796 1.04686 -1.07472 -3.10334 -3.12157 1.04004 -0.98857 -1.11008 3.05153 1.02291 3.03681 0.90936 -1.12041 0.92644 -1.20101 3.05241 -1.08201 3.07372 1.04396 -3.01935 1.09068 -1.06624 -0.87790 -3.05105 1.07522 1.12505 -1.04810 3.07816 3.12473 0.99311 -1.02660 -1.03229 3.11929 1.09958 0.98797 -1.14365 3.11983 1.03444 -3.12090 -1.10289 -3.08798 -0.96012 1.05788 -0.92560 1.20225 -3.06294 3.13972 1.00855 -1.01282 -1.01195 3.14007 1.11870 1.00873 -1.12244 3.13938 -3.14069 1.01190 -1.01054 -1.00936 -3.13996 1.12079 1.01151 -1.11909 -3.14153 -3.08715 1.06841 -0.94566 1.06856 -1.05906 -3.07313 -0.95864 -3.08626 1.18286 -3.13985 1.01171 -1.00773 -1.00814 -3.13976 1.12398 1.01161 -1.12001 -3.13945 1.06248 -3.12692 -1.02880 -3.09876 -1.00498 1.09315 -1.06544 1.02834 3.12647 -3.13420 -1.03632 1.05088 -1.00640 1.09147 -3.10451 1.02073 3.11861 -1.07737 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000014 0.006092 0.001285 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.490217e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 33 3 4 14 15 5 16 17 6 18 19 8 20 7 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 34 35 36 37 38 39 1.4861 0.9926 1.5495 1.5468 1.1093 1.1091 1.5466 1.1079 1.1124 1.5454 1.1102 1.1093 1.5436 1.1049 1.5454 1.1105 1.1103 1.5454 1.1102 1.1103 1.5448 1.1089 1.1125 1.5459 1.1104 1.1103 1.5433 1.1094 1.1064 1.544 1.1093 1.1093 1.1067 1.1055 1.1069 1.1056 1.1065 1.1065 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 5 3 3 3 4 4 14 2 2 2 5 5 16 2 2 2 6 6 18 1 1 1 3 3 8 4 4 4 7 7 21 6 6 6 9 9 23 5 5 5 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 10 10 10 34 34 35 11 11 11 37 37 38 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 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 33 4 14 15 14 15 15 5 16 17 16 17 17 6 18 19 18 19 19 3 8 20 8 20 20 7 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 34 35 36 35 36 36 37 38 39 38 39 39 107.7436 114.4788 108.1328 110.0895 108.5902 109.2939 105.887 115.9068 109.4925 108.8471 107.3299 108.2039 106.673 112.7809 109.2727 110.0079 109.4014 108.9112 106.2554 109.3859 110.7167 102.4886 113.9393 110.138 109.5663 113.4432 109.2353 109.1979 109.2453 109.2868 106.1758 113.3506 109.2743 109.2704 109.2628 109.2323 106.2016 113.3474 109.1299 108.8634 109.1928 109.7776 106.2853 113.3566 109.3129 109.3415 109.2016 109.1732 106.206 112.8341 108.968 108.8453 109.5463 110.2444 106.1762 113.0285 109.1351 109.1431 109.5329 109.5458 106.227 111.0788 111.3141 111.2881 107.6641 107.5597 107.755 111.5431 110.9711 111.0003 107.7905 107.7813 107.5826 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 33 4 4 4 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 1 1 1 3 3 3 20 20 20 4 4 4 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 3 8 20 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 1 8 20 1 8 20 1 8 20 7 21 22 7 21 22 7 21 22 10 25 26 10 25 26 10 25 26 9 23 24 9 23 24 9 23 24 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 -60.8302 65.5381 -177.6866 60.0183 -61.5301 -177.7885 -178.8047 59.647 -56.6115 -63.5603 174.8914 58.6329 173.9804 52.0744 -64.215 53.0555 -68.8505 174.8601 -62.0156 176.0785 59.789 -173.0019 62.4899 -61.0885 -50.3068 -174.8151 61.6065 64.4649 -60.0434 176.3782 179.0101 56.8817 -58.8354 -59.1566 178.715 62.9979 56.5881 -65.5403 178.7426 59.3652 -178.7158 -63.1105 -176.8427 -54.9237 60.6816 -52.9551 68.9639 -175.4309 179.9304 57.8143 -57.9956 -57.9467 179.9372 64.1273 57.8253 -64.2907 179.8993 -179.9946 57.9358 -57.9407 -57.8721 -179.9417 64.1818 57.9102 -64.1594 -180.0359 -176.8719 61.2185 -54.1593 61.2442 -60.6654 -176.0432 -54.9047 -176.8143 67.8079 -179.9054 57.9519 -57.7405 -57.7739 -179.9165 64.391 57.9469 -64.1957 -179.8882 60.7818 -179.254 -59.0331 -177.6351 -57.6709 62.55 -61.1457 58.8185 179.0394 -179.5922 -59.387 60.1943 -57.6727 62.5325 -177.8862 58.4687 178.6739 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.12779999999998 AuxInfo=1/0/N:13,12,11,10,9,7,6,4,2,8,3,5,1/rA:39OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s5;s7;s8;s9;s10;s11;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.809471 0.000000 2.407056 1.531128 0.000000 4.404851 1.530707 2.555951 0.000000 1.429429 2.596228 1.534730 3.152578 0.000000 5.887435 2.557724 3.927538 1.532799 4.566998 0.000000 6.784475 3.926872 5.113387 2.557534 5.524912 1.531155 0.000000 2.402978 3.197289 2.594697 3.873686 1.534634 5.001195 6.016428 0.000000 8.243040 5.115779 6.448763 3.928631 6.937702 2.558178 1.532155 7.284212 0.000000 2.904994 4.632032 3.962904 5.040438 2.575134 6.136736 6.924607 1.532117 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3.966647 7.060338 2.582524 1.545358 7.403392 0.000000 3.020748 4.604559 3.969938 4.962653 2.580535 6.151557 6.919550 1.544839 8.232403 0.000000 9.429731 6.507429 7.768314 5.166976 8.156520 3.966287 2.583052 8.536013 1.545898 9.191832 0.000000 4.423598 5.595801 5.163368 6.034528 3.955915 7.013416 7.798670 2.572656 8.959465 1.543266 9.928890 0.000000 10.868046 7.734720 9.087656 6.508440 9.553948 5.159594 3.961787 9.848236 2.577075 10.533362 1.544034 11.161903 0.000000 4.641195 1.109260 2.168218 2.171860 3.547667 2.752964 4.214058 4.177834 5.222706 5.641768 6.643240 6.589058 7.760370 0.000000 4.288454 1.109067 2.193502 2.180874 2.919208 2.834513 4.262882 2.917966 5.302206 4.327697 6.702842 5.048854 7.838004 1.770317 0.000000 2.608833 2.184938 1.107898 2.867895 2.154085 4.258391 5.327314 3.513588 6.704439 4.732372 7.865948 6.054979 9.221005 2.493350 3.103743 0.000000 2.739343 2.179873 1.112376 3.543015 2.168901 4.749801 6.089859 2.823215 7.331444 4.272045 8.657633 5.286392 9.908168 2.465526 2.508923 1.781008 0.000000 4.473273 2.181415 2.792758 1.110164 3.429953 2.181864 2.824908 4.459373 4.263460 5.484389 5.298223 6.720582 6.699655 2.558730 3.095092 2.609192 3.802191 0.000000 4.245233 2.190274 2.897048 1.109318 2.904991 2.174872 2.796773 3.399851 4.242249 4.222983 5.269107 5.289990 6.674419 3.094061 2.518148 3.292668 3.896280 1.775531 0.000000 2.034541 2.898492 2.188460 2.884318 1.104918 4.364052 5.068301 2.178484 6.564108 2.774210 7.510464 4.239371 8.966915 3.889323 3.315482 2.499044 3.090955 2.988207 2.351708 0.000000 6.308196 2.792883 4.275955 2.179959 4.863691 1.110498 2.180070 4.954859 2.811314 6.001922 4.254086 6.638933 5.276717 3.040205 2.597429 4.802623 4.912276 3.096710 2.538882 4.695847 0.000000 6.473925 2.807636 4.223974 2.179331 5.204576 1.110305 2.180464 5.747071 2.810942 6.954755 4.254037 7.836340 5.277104 2.525268 3.184960 4.376264 4.863080 2.528645 3.090972 5.046258 1.775660 0.000000 6.910920 4.257955 5.290629 2.812406 5.769877 2.180240 1.110220 6.493337 2.180077 7.299727 2.811341 8.337704 4.251151 4.437952 4.801815 5.200684 6.254183 2.597810 3.114502 5.125769 3.095765 2.536849 0.000000 6.757260 4.248564 5.332974 2.813798 5.465559 2.180262 1.110319 5.804781 2.179755 6.399662 2.811198 7.224751 4.249885 4.749818 4.433957 5.565175 6.292976 3.154744 2.569036 4.782806 2.535208 3.096025 1.775749 0.000000 3.443691 2.817169 2.795947 3.381116 2.175785 4.356165 5.390245 1.108875 6.578046 2.177715 7.747722 2.824529 8.989298 3.817083 2.253918 3.816165 3.123734 4.192434 2.895044 2.565761 4.052394 5.074564 5.933036 5.087041 0.000000 2.759800 3.566074 2.837957 4.570452 2.175018 5.728256 6.899808 1.112515 8.136144 2.187990 9.363280 2.785325 10.620900 4.359932 3.176854 3.798758 2.615012 5.167752 4.292973 3.089534 5.525367 6.248899 7.313206 6.706119 1.777405 0.000000 8.613781 5.270989 6.713926 4.255447 7.200623 2.812235 2.180831 7.314984 1.110360 8.122749 2.179860 8.671000 2.802732 5.380706 5.180663 7.063840 7.439025 4.797545 4.441261 6.790649 2.583917 3.134623 3.096145 2.535783 6.382455 7.996089 0.000000 8.735707 5.279222 6.681097 4.255225 7.435076 2.812707 2.181171 7.873319 1.110319 8.850066 2.179462 9.618776 2.803629 5.108064 5.499388 6.781167 7.406953 4.451869 4.778290 7.037264 3.136129 2.584126 2.536747 3.096178 7.075925 8.512411 1.775912 0.000000 3.404245 4.713117 4.250705 4.712981 2.830815 5.851324 6.391649 2.175193 7.717695 1.109411 8.535552 2.181307 9.907287 5.808733 4.531975 4.905112 4.798177 5.182290 3.803296 2.572631 5.768176 6.758146 6.738359 5.746468 2.504742 3.097913 7.656377 8.427178 0.000000 2.621147 5.178155 4.243091 5.595114 2.772549 6.915166 7.679387 2.171399 9.064494 1.106441 9.999897 2.188053 11.391195 6.165035 5.059720 4.837728 4.465772 5.948764 4.914766 3.017726 6.881820 7.661922 7.938496 7.189807 3.085357 2.560606 9.040626 9.647574 1.771708 0.000000 9.423108 6.689432 7.836757 5.283114 8.253423 4.251799 2.809745 8.817814 2.178237 9.480377 1.109336 10.356699 2.181753 6.785050 7.055748 7.778944 8.771964 5.179015 5.443081 7.548273 4.786171 4.444597 2.581269 3.133352 8.133237 9.670352 3.093578 2.532447 8.797522 10.199330 0.000000 9.308614 6.682162 7.863622 5.282102 8.041532 4.250877 2.808195 8.322215 2.178297 8.804272 1.109276 9.482388 2.181875 6.992000 6.809929 8.025082 8.798163 5.477293 5.148400 7.317260 4.444073 4.785250 3.130582 2.579410 7.537111 9.218447 2.534314 3.093304 8.060995 9.625989 1.774504 0.000000 0.992554 4.130128 2.641279 5.009089 2.023010 6.478469 7.535218 2.701491 8.962232 3.373861 10.090113 4.570497 11.485296 4.743694 4.427720 2.861330 2.479657 5.064017 4.892358 2.864621 6.702889 6.844686 7.577260 7.450509 3.687439 2.548943 9.127196 9.231795 4.005617 2.930397 10.120068 10.023365 0.000000 4.578966 5.870620 5.332247 6.556687 4.268205 7.552881 8.490941 2.848478 9.634685 2.198888 10.703175 1.106740 11.908909 6.765865 5.273040 6.254952 5.221787 7.251160 5.950041 4.791286 7.144962 8.274523 9.037591 8.016954 3.214860 2.607431 9.319887 10.211847 3.108775 2.551691 11.140641 10.328752 4.483766 0.000000 5.072634 6.575508 6.100692 6.878732 4.774631 7.857793 8.505437 3.534863 9.667278 2.200935 10.522998 1.105519 11.764577 7.601290 6.077739 6.919546 6.280307 7.510003 6.039641 4.910505 7.505890 8.739190 9.018403 7.830240 3.829519 3.811159 9.385021 10.397756 2.523333 2.539808 10.941096 9.982957 5.286015 1.785935 0.000000 5.064433 5.441601 5.321299 5.799515 4.294861 6.566931 7.323035 2.838111 8.354529 2.201659 9.326274 1.106908 10.473945 6.418895 4.742730 6.292248 5.492279 6.617055 5.049997 4.513685 6.051619 7.419097 7.982190 6.730748 2.639472 3.124868 7.957371 9.041258 2.554984 3.114797 9.851322 8.866746 5.246359 1.785867 1.787107 0.000000 11.623915 8.666383 9.962137 7.363439 10.349000 6.099486 4.781429 10.669459 3.540426 11.260748 2.204581 11.900522 1.105630 8.736285 8.804616 10.051292 10.829615 7.479074 7.452088 9.685823 6.267390 6.265731 4.937963 4.939569 9.838224 11.493723 3.821108 3.818190 10.561982 12.097429 2.527338 2.532518 12.292166 12.700530 12.436641 11.224614 0.000000 11.166547 7.853238 9.237277 6.723297 9.868022 5.315186 4.282966 10.239915 2.840866 11.053959 2.198048 11.728217 1.106536 7.721742 8.009685 9.312211 10.001168 6.854762 7.059901 9.350812 5.493149 5.198269 4.474602 4.813023 9.393498 10.946782 3.159714 2.614143 10.498540 11.891594 2.550427 3.108299 11.731478 12.412429 12.400542 11.059422 1.787299 0.000000 11.074224 7.854384 9.266678 6.728391 9.695670 5.321661 4.286657 9.819607 2.847583 10.480853 2.198373 10.964051 1.106476 7.913529 7.800862 9.525798 10.031612 7.088907 6.838647 9.168279 5.204558 5.502350 4.817290 4.473031 8.885548 10.553968 2.620675 3.171731 9.889201 11.404831 3.108292 2.545844 11.653165 11.690519 11.562841 10.192124 1.787146 1.785614 0.000000 1.2285973 0.1919865 0.1758917 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= 176 176 176 176 176 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 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= 8515 NPrTT= 41392 LenC2= 7347 LenP2D= 23311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.42D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 176 176 176 176 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -546.897078859344 -547.034436579279 -0.137357719936 -547.324428658824 -0.289992079544 -547.326086935276 -0.001658276452 -547.329996509365 -0.003909574089 -547.330016157412 -0.000019648047 -547.330019854971 -0.000003697558 -547.330273758157 -0.000253903187 -547.330273949185 -0.000000191028 -547.330273948729 0.000000000456 -547.330273958071 -0.000000009342 -547.330273958478 -0.000000000407 -547.330273958511 -0.000000000033 -547.330273958516 -0.000000000005 -547.330273959 14 5.450654874812e+02 -2.881810499736e+03 9.843507264022e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853867. IVT= 120184 IEndB= 120184 NGot= 939524096 MDV= 800734382 LenX= 800734382 LenY= 800700817 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.96634255e-01 -2.89639227e-02 6.94491702e-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 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013483830 0.008271028 -0.030157755 0.000541861 0.001221742 -0.002511543 0.003201341 -0.000904246 0.004020276 0.002912175 -0.002783108 0.004138684 0.010456270 -0.007073942 0.010087325 -0.000699702 0.001652892 -0.003051365 0.000726705 0.000680983 0.003153775 0.004882210 0.001121041 -0.000568731 -0.004976184 0.000306200 -0.004415134 0.001277111 0.002213082 0.000831708 -0.001558668 0.001092507 0.004214911 -0.000972386 -0.004433795 -0.000735194 0.005260511 -0.001936374 -0.002919093 0.003057177 0.005437952 0.004641550 -0.000616097 -0.006214273 0.005725087 0.000537124 0.002761111 -0.006942922 -0.007358706 0.001280584 0.006783520 0.000684055 0.005476673 -0.005953248 -0.003098222 -0.005938079 -0.005719855 0.001981596 -0.001226946 -0.006773790 -0.001310187 -0.005415507 0.006244764 0.003110873 0.006057761 0.005335258 0.000718593 0.005397314 -0.006460735 -0.002600181 -0.006279225 -0.004930762 0.006088880 -0.003610629 0.004536287 -0.003722951 0.003883891 0.008398319 -0.000369677 -0.005454376 0.006349651 0.003161937 0.006120395 0.004516275 0.003885846 -0.001350380 -0.007086980 -0.002983498 0.004774840 -0.004741310 -0.000164884 0.005179511 -0.006439346 -0.003700774 -0.005522727 -0.004824167 -0.012110960 0.006732397 0.010145925 -0.004162298 0.001361205 0.006134335 -0.004001172 -0.006375641 -0.001871209 0.005107842 -0.004102563 0.004201140 0.007128755 -0.002670478 -0.002888942 0.003213197 0.005225267 0.004059598 -0.000043682 -0.004956089 0.005473690 0.030157755 0.005590690 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -547.338157077067 -547.338189189131 -0.000032112065 -547.338187975914 0.000001213218 -547.338420984073 -0.000233008159 -547.338421075477 -0.000000091404 -547.338421114854 -0.000000039377 -547.338421133598 -0.000000018744 -547.338421135529 -0.000000001931 -547.338421135565 -0.000000000036 -547.338421135560 0.000000000005 -547.338421136 10 5.442545473899e+02 -2.860680555130e+03 9.743055694619e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853867. IVT= 120184 IEndB= 120184 NGot= 939524096 MDV= 800734382 LenX= 800734382 LenY= 800700817 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= 16653 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 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 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|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 1.13238 0.85943 0.94726 0.91990 1.04920 1.25697 1.12131 0.29862 0.47251 0.38825 1.17430 0.81423 0.72201 0.62955 0.86101 0.91071 0.88101 0.06810 0.17354 0.15673 1.17432 0.81416 0.72384 0.64113 0.87321 0.88304 0.89881 0.13012 0.17035 0.13993 1.17430 0.81423 0.72365 0.61720 0.86289 0.91093 0.87954 0.06509 0.20233 0.13618 1.17449 0.81407 0.74287 0.54565 0.77308 0.86238 0.89208 0.04846 0.03268 0.18334 1.17431 0.81421 0.72325 0.62216 0.86360 0.90882 0.87878 0.05816 0.18404 0.14426 1.17431 0.81422 0.72381 0.61816 0.86447 0.90851 0.87848 0.06069 0.18490 0.14531 1.17431 0.81422 0.72657 0.60907 0.90334 0.87486 0.87981 0.20530 0.07603 0.14236 1.17432 0.81424 0.72502 0.61110 0.86339 0.90797 0.87786 0.05693 0.18278 0.13862 1.17429 0.81429 0.72358 0.60666 0.91093 0.86246 0.88161 0.17764 0.06073 0.12777 1.17431 0.81428 0.72449 0.60702 0.85820 0.90998 0.88055 0.05543 0.18472 0.14738 1.17426 0.81436 0.72459 0.68545 0.91006 0.89021 0.89870 0.21890 0.18022 0.20126 1.17426 0.81436 0.72499 0.68413 0.87883 0.91447 0.90528 0.16004 0.23015 0.20970 0.51378 0.29169 0.51489 0.28468 0.51149 0.26613 0.51307 0.30532 0.51331 0.28827 0.51511 0.28682 0.52027 0.25470 0.51362 0.29638 0.51357 0.29711 0.51356 0.29630 0.51352 0.29768 0.51347 0.28153 0.51202 0.30128 0.51355 0.29922 0.51352 0.29876 0.51384 0.29418 0.51165 0.26637 0.51413 0.29059 0.51416 0.29087 0.49138 0.19084 0.51108 0.28038 0.51131 0.27034 0.51109 0.28331 0.51139 0.27322 0.51094 0.27944 0.51098 0.27940 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 C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.445845 -0.391206 -0.448893 -0.386351 -0.069089 -0.371603 -0.372850 -0.405875 -0.352229 -0.339959 -0.356365 -0.698002 -0.696210 0.194531 0.200436 0.222377 0.181610 0.198423 0.198070 0.225029 0.190004 0.189328 0.190140 0.188809 0.204991 0.186697 0.187227 0.187719 0.191971 0.221982 0.195274 0.194965 0.317781 0.208540 0.218353 0.205595 0.215385 0.209625 0.209615 0.00000 2.38843566e-01 -3.21172030e-02 7.27153643e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6071 -0.0816 1.8482 1.9471 -87.3689 -84.5092 -89.2380 0.3114 -8.5966 3.2098 -0.3302 2.5295 -2.1993 0.3114 -8.5966 3.2098 -35.7960 16.1553 -2.2585 -3.9828 14.4262 28.8654 8.7744 -1.1630 0.5501 -14.0997 -7206.5917 -1040.4032 -366.6239 -48.2418 -138.7044 -24.4927 6.6790 -0.2455 0.1644 -1353.9501 -1322.7305 -235.7170 59.6210 3.8990 14.6007 0 -547.3384211 3.824E-9 2.419E-5 -0.2454853,1.8806126,-1.6351273,0.2315448,-6.3913942,2.3864241 C01 [X(C12H26O1)] 0.2388436 -0.0321172 0.7271536 @ 0.000049654 -0.000113313 0.000017528 0.000034209 0.000017806 0.000023731 -0.000034166 -0.000062561 -0.000022584 -0.000027008 -0.000012228 -0.000027762 -0.000092870 0.000055873 -0.000013448 0.000021535 0.000000969 0.000033568 -0.000015876 -0.000002462 -0.000032510 0.000018847 -0.000006150 0.000044124 0.000017515 0.000000349 0.000014731 0.000017893 0.000024022 -0.000074119 -0.000030875 -0.000003860 -0.000015629 -0.000014463 -0.000002673 0.000065690 -0.000001805 0.000002722 0.000025041 -0.000000445 0.000018748 -0.000023279 0.000003563 0.000011891 -0.000002492 0.000014489 0.000036666 -0.000014949 -0.000006859 0.000025285 0.000007406 0.000005243 0.000007754 -0.000000852 -0.000002897 -0.000005837 -0.000007650 -0.000005011 0.000002199 -0.000018133 -0.000003525 -0.000003343 0.000004992 0.000003276 0.000015728 -0.000001888 0.000002181 0.000000065 -0.000016368 -0.000003614 -0.000008769 0.000001883 0.000003886 -0.000022219 -0.000005207 -0.000001559 0.000000618 -0.000012558 0.000003541 -0.000006944 0.000013067 -0.000001344 0.000021919 -0.000004095 -0.000006841 0.000003688 0.000017618 -0.000017842 -0.000017865 0.000015755 0.000010031 0.000003844 -0.000005535 0.000005524 -0.000009644 0.000008342 0.000037202 0.000034712 -0.000012185 -0.000010581 0.000008021 0.000006940 -0.000001252 -0.000028529 -0.000004250 0.000013557 0.000005540 0.000015194 0.000014849 -0.000004712 -0.000011971 0.000002626 0.000019820 -0.000000922 -0.000000790 -0.000007133 0.000012777 160.12779999999998 AuxInfo=1/0/N:13,12,11,10,9,7,6,4,2,8,3,5,1/rA:39OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s5;s7;s8;s9;s10;s11;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000066291 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H26O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:13,12,11,10,9,7,6,4,2,8,3,5,1/rA:39OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s5;s7;s8;s9;s10;s11;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26682.inp" -scrdir="/scratch/" chk=000066291-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 000066291 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000112 0.000025 0.011627 0.003592 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.492628e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 794.7820053497 182 416 182 53 53 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 0 160.12779999999998 AuxInfo=1/0/N:13,12,11,10,9,7,6,4,2,8,3,5,1/rA:39OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s5;s7;s8;s9;s10;s11;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.894504 0.000000 2.475072 1.549475 0.000000 4.488849 1.546785 2.603765 0.000000 1.486060 2.624258 1.546567 3.189717 0.000000 6.008337 2.575257 3.972888 1.545395 4.655714 0.000000 6.918212 3.962344 5.185906 2.583926 5.628339 1.545373 0.000000 2.492761 3.199719 2.590714 3.870845 1.543568 5.086654 6.103174 0.000000 8.395204 5.157700 6.523746 3.966647 7.060338 2.582524 1.545358 7.403392 0.000000 3.020748 4.604560 3.969938 4.962653 2.580535 6.151557 6.919551 1.544839 8.232403 0.000000 9.429731 6.507429 7.768314 5.166976 8.156519 3.966286 2.583051 8.536013 1.545897 9.191831 0.000000 4.423599 5.595801 5.163368 6.034527 3.955915 7.013416 7.798671 2.572656 8.959466 1.543266 9.928890 0.000000 10.868046 7.734721 9.087657 6.508440 9.553948 5.159595 3.961788 9.848236 2.577075 10.533363 1.544035 11.161904 0.000000 4.641195 1.109260 2.168218 2.171860 3.547667 2.752964 4.214058 4.177835 5.222706 5.641768 6.643239 6.589059 7.760370 0.000000 4.288455 1.109067 2.193502 2.180874 2.919208 2.834513 4.262882 2.917966 5.302206 4.327697 6.702842 5.048854 7.838005 1.770318 0.000000 2.608833 2.184938 1.107898 2.867895 2.154085 4.258391 5.327314 3.513588 6.704440 4.732372 7.865947 6.054979 9.221005 2.493350 3.103743 0.000000 2.739343 2.179872 1.112375 3.543015 2.168900 4.749801 6.089859 2.823215 7.331444 4.272045 8.657632 5.286392 9.908168 2.465526 2.508923 1.781007 0.000000 4.473272 2.181415 2.792758 1.110164 3.429953 2.181864 2.824908 4.459373 4.263461 5.484389 5.298223 6.720582 6.699656 2.558730 3.095092 2.609192 3.802190 0.000000 4.245233 2.190275 2.897048 1.109319 2.904990 2.174873 2.796774 3.399851 4.242249 4.222983 5.269106 5.289990 6.674419 3.094062 2.518148 3.292668 3.896280 1.775531 0.000000 2.034541 2.898493 2.188460 2.884318 1.104918 4.364052 5.068302 2.178484 6.564109 2.774210 7.510464 4.239371 8.966916 3.889323 3.315482 2.499044 3.090955 2.988207 2.351708 0.000000 6.308197 2.792883 4.275955 2.179959 4.863691 1.110498 2.180070 4.954859 2.811314 6.001923 4.254086 6.638933 5.276718 3.040206 2.597429 4.802623 4.912276 3.096711 2.538883 4.695848 0.000000 6.473925 2.807636 4.223973 2.179331 5.204575 1.110305 2.180464 5.747071 2.810943 6.954755 4.254037 7.836340 5.277105 2.525268 3.184960 4.376263 4.863079 2.528645 3.090973 5.046258 1.775660 0.000000 6.910920 4.257956 5.290629 2.812406 5.769877 2.180240 1.110220 6.493338 2.180077 7.299728 2.811341 8.337705 4.251151 4.437952 4.801816 5.200684 6.254183 2.597810 3.114502 5.125770 3.095766 2.536849 0.000000 6.757260 4.248564 5.332974 2.813797 5.465559 2.180261 1.110319 5.804781 2.179755 6.399661 2.811198 7.224750 4.249886 4.749818 4.433957 5.565175 6.292975 3.154744 2.569035 4.782806 2.535208 3.096024 1.775749 0.000000 3.443691 2.817169 2.795947 3.381117 2.175785 4.356166 5.390246 1.108874 6.578047 2.177714 7.747722 2.824529 8.989299 3.817084 2.253919 3.816165 3.123733 4.192434 2.895044 2.565761 4.052395 5.074565 5.933037 5.087041 0.000000 2.759800 3.566073 2.837957 4.570451 2.175017 5.728256 6.899808 1.112514 8.136143 2.187990 9.363280 2.785325 10.620900 4.359933 3.176853 3.798757 2.615011 5.167752 4.292973 3.089533 5.525366 6.248899 7.313206 6.706118 1.777404 0.000000 8.613781 5.270989 6.713926 4.255446 7.200622 2.812235 2.180830 7.314984 1.110359 8.122749 2.179860 8.671000 2.802733 5.380706 5.180663 7.063840 7.439024 4.797544 4.441261 6.790649 2.583916 3.134623 3.096144 2.535782 6.382456 7.996088 0.000000 8.735708 5.279222 6.681097 4.255225 7.435076 2.812708 2.181171 7.873319 1.110319 8.850066 2.179461 9.618776 2.803629 5.108064 5.499389 6.781168 7.406953 4.451870 4.778290 7.037265 3.136129 2.584127 2.536747 3.096178 7.075926 8.512410 1.775912 0.000000 3.404245 4.713118 4.250705 4.712981 2.830816 5.851325 6.391650 2.175193 7.717696 1.109411 8.535553 2.181307 9.907288 5.808733 4.531975 4.905112 4.798176 5.182291 3.803296 2.572631 5.768177 6.758147 6.738360 5.746468 2.504741 3.097913 7.656378 8.427179 0.000000 2.621148 5.178155 4.243090 5.595113 2.772549 6.915165 7.679387 2.171399 9.064494 1.106441 9.999897 2.188054 11.391195 6.165035 5.059719 4.837728 4.465771 5.948763 4.914765 3.017725 6.881820 7.661921 7.938495 7.189806 3.085356 2.560605 9.040625 9.647574 1.771707 0.000000 9.423108 6.689433 7.836757 5.283114 8.253423 4.251799 2.809745 8.817814 2.178237 9.480378 1.109336 10.356700 2.181753 6.785049 7.055749 7.778944 8.771963 5.179015 5.443081 7.548274 4.786172 4.444597 2.581269 3.133353 8.133238 9.670352 3.093578 2.532446 8.797523 10.199330 0.000000 9.308614 6.682163 7.863622 5.282102 8.041531 4.250877 2.808195 8.322214 2.178297 8.804272 1.109277 9.482388 2.181875 6.992000 6.809929 8.025082 8.798163 5.477293 5.148400 7.317261 4.444073 4.785251 3.130581 2.579410 7.537111 9.218446 2.534314 3.093304 8.060996 9.625989 1.774505 0.000000 0.992554 4.130128 2.641280 5.009089 2.023010 6.478470 7.535218 2.701491 8.962232 3.373860 10.090112 4.570496 11.485296 4.743695 4.427721 2.861330 2.479657 5.064017 4.892358 2.864620 6.702889 6.844685 7.577260 7.450509 3.687438 2.548942 9.127195 9.231795 4.005617 2.930396 10.120068 10.023365 0.000000 4.578967 5.870620 5.332246 6.556687 4.268205 7.552880 8.490941 2.848478 9.634684 2.198888 10.703175 1.106740 11.908909 6.765865 5.273039 6.254951 5.221786 7.251159 5.950040 4.791286 7.144962 8.274523 9.037591 8.016953 3.214859 2.607431 9.319886 10.211847 3.108775 2.551691 11.140641 10.328752 4.483766 0.000000 5.072635 6.575508 6.100692 6.878732 4.774632 7.857793 8.505438 3.534862 9.667278 2.200935 10.522998 1.105519 11.764578 7.601291 6.077739 6.919546 6.280307 7.510002 6.039641 4.910505 7.505890 8.739190 9.018404 7.830240 3.829519 3.811159 9.385021 10.397757 2.523332 2.539808 10.941097 9.982958 5.286014 1.785935 0.000000 5.064434 5.441601 5.321298 5.799515 4.294861 6.566931 7.323035 2.838111 8.354529 2.201660 9.326273 1.106908 10.473945 6.418896 4.742729 6.292247 5.492279 6.617055 5.049997 4.513685 6.051619 7.419097 7.982190 6.730748 2.639471 3.124868 7.957370 9.041258 2.554984 3.114797 9.851323 8.866746 5.246359 1.785867 1.787108 0.000000 11.623914 8.666383 9.962137 7.363438 10.348999 6.099485 4.781429 10.669459 3.540425 11.260748 2.204582 11.900522 1.105629 8.736284 8.804615 10.051291 10.829614 7.479074 7.452088 9.685823 6.267389 6.265731 4.937963 4.939569 9.838224 11.493722 3.821108 3.818189 10.561982 12.097429 2.527338 2.532518 12.292165 12.700530 12.436641 11.224614 0.000000 11.166547 7.853238 9.237277 6.723297 9.868021 5.315186 4.282965 10.239915 2.840866 11.053959 2.198048 11.728216 1.106536 7.721742 8.009685 9.312210 10.001167 6.854762 7.059901 9.350812 5.493148 5.198269 4.474602 4.813023 9.393499 10.946781 3.159714 2.614142 10.498541 11.891594 2.550427 3.108299 11.731478 12.412429 12.400542 11.059421 1.787299 0.000000 11.074224 7.854385 9.266678 6.728391 9.695670 5.321661 4.286657 9.819606 2.847582 10.480853 2.198373 10.964051 1.106476 7.913529 7.800862 9.525798 10.031612 7.088908 6.838647 9.168280 5.204558 5.502351 4.817290 4.473031 8.885548 10.553967 2.620676 3.171730 9.889202 11.404830 3.108292 2.545844 11.653165 11.690519 11.562842 10.192124 1.787146 1.785614 0.000000 C12H26O 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 0 160.12779999999998 AuxInfo=1/0/N:13,12,11,10,9,7,6,4,2,8,3,5,1/rA:39OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s5;s7;s8;s9;s10;s11;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2285972 0.1919865 0.1758917 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= 8515 NPrTT= 41392 LenC2= 7347 LenP2D= 23311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.42D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 176 176 176 176 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -546.933667542422 -547.057303371159 -0.123635828737 -547.330492446252 -0.273189075093 -547.333176023779 -0.002683577527 -547.338152023700 -0.004975999920 -547.338175663492 -0.000023639793 -547.338179952563 -0.000004289071 -547.338426984725 -0.000247032162 -547.338427111498 -0.000000126773 -547.338427112762 -0.000000001264 -547.338427120472 -0.000000007710 -547.338427120812 -0.000000000340 -547.338427120842 -0.000000000030 -547.338427120836 0.000000000006 -547.338427121 14 5.442545278411e+02 -2.860680499763e+03 9.743055394516e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854179. IVT= 120496 IEndB= 120496 NGot= 939524096 MDV= 800734070 LenX= 800734070 LenY= 800700505 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= 16653 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141744929. 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= 16653 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= 6.84D-15 1.00D-09 XBig12= 1.11D+02 2.69D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 6.84D-15 1.00D-09 XBig12= 9.05D+00 5.14D-01. 117 vectors produced by pass 2 Test12= 6.84D-15 1.00D-09 XBig12= 2.29D-02 1.14D-02. 114 vectors produced by pass 3 Test12= 6.84D-15 1.00D-09 XBig12= 1.92D-06 1.61D-04. 38 vectors produced by pass 4 Test12= 6.84D-15 1.00D-09 XBig12= 5.28D-11 5.14D-07. 3 vectors produced by pass 5 Test12= 6.84D-15 1.00D-09 XBig12= 1.99D-15 3.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 506 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.234 -2.315 126.669 -0.121 -1.218 116.449 205.773 -3.785 197.340 -0.736 -0.509 197.879 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1759.900S 2017-05-31T00:17:23.000+02:00 -18.74744 -9.93943 -9.89094 -9.89000 -9.88852 -9.88700 -9.88571 -9.88567 -9.88422 -9.88365 -9.88352 -9.87783 -9.87741 -0.91338 -0.73171 -0.71727 -0.70223 -0.67820 -0.64503 -0.61759 -0.58223 -0.55193 -0.52086 -0.51917 -0.50965 -0.50228 -0.43162 -0.42045 -0.41503 -0.39918 -0.39062 -0.37883 -0.37243 -0.37095 -0.35505 -0.35035 -0.34567 -0.33916 -0.32097 -0.31707 -0.31073 -0.30241 -0.29759 -0.28859 -0.28806 -0.27862 -0.27777 -0.27629 -0.27094 -0.27020 -0.25774 -0.25381 -0.20825 0.05090 0.07704 0.08337 0.09162 0.09526 0.09900 0.10653 0.11274 0.12358 0.13345 0.13442 0.13899 0.14556 0.14779 0.15358 0.15483 0.16390 0.16762 0.17339 0.17452 0.17792 0.18146 0.18331 0.19129 0.19386 0.19834 0.19874 0.20457 0.21576 0.21937 0.22465 0.23184 0.23579 0.24410 0.24517 0.24742 0.25838 0.26424 0.27168 0.27799 0.28121 0.29216 0.30479 0.30687 0.31081 0.31824 0.32508 0.32656 0.33486 0.34226 0.35783 0.35944 0.37335 0.37954 0.39599 0.40607 0.41162 0.42994 0.43546 0.44698 0.45397 0.47467 0.48468 0.49467 0.50010 0.51215 0.52218 0.52847 0.54820 0.55489 0.59778 0.62202 0.65123 0.71181 0.76284 0.77298 0.80792 0.84599 0.85882 0.87981 0.89463 0.92122 0.92560 0.95890 0.96641 0.98441 0.98873 0.99669 1.00567 1.01395 1.02597 1.05474 1.06019 1.06854 1.08451 1.08627 1.09827 1.09909 1.11939 1.12889 1.15322 1.15690 1.16868 1.16996 1.18912 1.20494 1.21567 1.22764 1.26325 1.27670 1.30493 1.34572 1.40649 1.45357 1.52980 1.70608 22.46483 22.50851 22.56120 22.58506 22.61254 22.63303 22.65237 22.66096 22.67392 22.67702 22.68912 22.69454 41.52857 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 C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.445847 -0.391203 -0.448896 -0.386355 -0.069089 -0.371604 -0.372851 -0.405872 -0.352230 -0.339964 -0.356365 -0.698000 -0.696208 0.194532 0.200435 0.222378 0.181611 0.198425 0.198071 0.225028 0.190005 0.189328 0.190141 0.188808 0.204992 0.186697 0.187228 0.187719 0.191972 0.221983 0.195273 0.194964 0.317782 0.208540 0.218353 0.205595 0.215385 0.209625 0.209615 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.128065 0.003764 -0.044907 0.010141 0.155939 0.007729 0.006098 -0.014183 0.022716 0.073991 0.033873 -0.065513 -0.061583 0.00000 -2.36904711e-01 2.77444342e-02 7.27966648e-01 1.61234415e+02 -2.31467665e+00 1.26668647e+02 -1.20676935e-01 -1.21761856e+00 1.16449408e+02 -14.7570 -3.9930 -0.0005 -0.0004 0.0010 14.0860 23.8010 46.3959 51.4994 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 22.7813 46.3388 50.8522 62.1938 76.7691 95.2223 100.3444 115.8578 128.2642 145.2943 155.1766 209.9537 228.1557 230.8383 235.3450 247.3227 296.5646 326.4402 342.5931 400.5330 432.8393 463.5876 474.0558 536.3170 719.7037 724.7969 740.6236 745.7816 786.4959 825.1631 846.7183 884.3375 888.5011 900.1275 920.9231 944.6643 987.1549 1001.1005 1020.9223 1030.1340 1041.7050 1062.7020 1067.6088 1073.1542 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