Gaussian 09 GINC-KIMIK2132 CBGUSER 000031462 EM64L-G09RevD.01 1-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 192.12659999999994 0 1 AuxInfo=1/0/N:15,12,13,9,14,7,11,5,6,10,8,4,3,1,2/E:(2,3)(8,9)(14,15)/rA:39OOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s4;s1s2;s4;s8;s3s7;s10;s10;s3;s14;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-552.inp" -scrdir="/scratch/" chk=000031462.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000031462 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 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 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 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 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 R39 1 1 2 2 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 8 6 8 11 14 5 6 7 9 16 17 18 19 11 20 21 10 22 23 24 25 12 13 26 27 28 29 30 31 32 33 34 15 35 36 37 38 39 1.4284 1.4293 1.4283 1.4296 1.4209 1.4214 1.5402 1.5404 1.5331 1.541 1.0972 1.0938 1.0957 1.0973 1.5154 1.0981 1.0982 1.5192 1.0985 1.096 1.0945 1.0959 1.5299 1.5299 1.0976 1.0937 1.0939 1.0952 1.0957 1.0948 1.0951 1.0953 1.0952 1.5138 1.0959 1.0957 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 5 6 11 5 5 5 6 6 7 1 1 1 4 4 16 2 2 2 4 4 18 4 4 4 11 11 20 1 1 1 2 2 10 4 4 4 23 23 24 8 8 8 12 12 13 3 3 3 7 7 27 10 10 10 29 29 30 10 10 10 32 32 33 3 3 3 15 15 35 14 14 14 37 37 38 1 2 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 14 14 14 14 14 14 15 15 15 15 15 15 8 8 14 6 7 9 7 9 9 4 16 17 16 17 17 4 18 19 18 19 19 11 20 21 20 21 21 2 10 22 10 22 22 23 24 25 24 25 25 12 13 26 13 26 26 7 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 35 36 35 36 36 37 38 39 38 39 39 110.9116 110.9128 111.5549 108.4046 110.0904 109.5229 110.0826 109.5222 109.2029 110.7681 108.7216 105.8788 111.5691 112.1162 107.545 110.778 107.7306 108.6032 110.9359 111.4279 107.2131 111.3106 110.7322 110.6036 109.6067 109.0919 105.3126 112.417 107.7815 109.4334 107.7755 109.7517 109.6219 111.4502 112.5628 111.1556 106.1261 107.0538 108.1969 110.8579 110.865 108.7167 110.2805 107.4589 108.5568 108.3331 107.9973 107.8045 111.7444 111.573 109.2411 111.992 110.2933 111.5837 107.4402 108.1064 107.2143 111.955 110.4818 110.7995 107.6489 108.1403 107.6529 109.0084 109.8193 109.8218 109.611 109.6166 108.9521 110.952 110.6215 110.6207 108.8231 108.8213 106.8878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 5 8 8 8 6 6 6 14 14 14 11 11 11 6 6 6 7 7 7 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 7 7 7 4 4 4 20 20 20 21 21 21 1 1 1 2 2 2 22 22 22 8 8 8 13 13 13 26 26 26 8 8 8 12 12 12 26 26 26 3 3 3 35 35 35 36 36 36 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 5 5 5 8 8 8 6 6 6 8 8 8 11 11 11 14 14 14 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 4 16 17 2 10 22 4 18 19 1 10 22 7 27 28 15 35 36 1 16 17 1 16 17 1 16 17 2 18 19 2 18 19 2 18 19 11 20 21 11 20 21 11 20 21 23 24 25 23 24 25 23 24 25 3 27 28 3 27 28 3 27 28 12 13 26 12 13 26 12 13 26 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 37 38 39 37 38 39 37 38 39 56.8816 -66.0513 178.6507 -60.7782 -179.4055 61.4435 -56.8476 -178.3512 65.836 60.7619 179.3927 -61.2794 -179.9953 58.8065 -59.1148 -179.9969 -59.8978 59.8958 -52.8114 68.456 -170.8439 -173.278 -52.0105 68.6896 66.6376 -172.0949 -51.3948 52.8015 172.3995 -68.2259 173.2729 -67.1291 52.2455 -66.6481 52.95 172.3246 -58.0717 179.7344 63.3772 -177.5219 60.2842 -56.073 62.2061 -59.9878 -176.345 -68.9321 50.1727 171.733 49.8271 168.9319 -69.5078 170.4425 -70.4527 51.1076 -179.2099 -60.3553 62.2745 -56.3675 62.487 -174.8831 58.4641 177.3186 -60.0515 60.772 -176.3953 -57.1377 -60.7866 62.0461 -178.6964 179.803 -57.3644 61.8932 62.2318 -178.167 -59.1147 -60.9386 58.6625 177.7149 -179.0951 -59.4939 59.5584 -64.0483 175.9834 56.7633 59.1181 -60.8503 179.9297 176.5981 56.6298 -62.5903 -179.9994 -59.1201 59.1242 59.7731 -179.3476 -61.1033 -59.7655 61.1138 179.358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 9591 NPrTT= 47358 LenC2= 8544 LenP2D= 27605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.26D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00231 0.00294 0.00373 0.00387 0.00503 0.00585 0.00614 0.01169 0.01242 0.01410 0.02179 0.03365 0.03531 0.03781 0.04265 0.04587 0.04754 0.04863 0.04990 0.05114 0.05329 0.05397 0.05441 0.05486 0.05540 0.05547 0.05577 0.05605 0.05632 0.05652 0.05717 0.05754 0.05778 0.05847 0.05883 0.06192 0.07761 0.09080 0.09278 0.09954 0.11145 0.11509 0.11667 0.11696 0.12032 0.12566 0.12968 0.13536 0.13617 0.15154 0.15344 0.15738 0.15918 0.15986 0.16000 0.16000 0.16000 0.16004 0.16005 0.16016 0.16032 0.16116 0.16227 0.16833 0.17110 0.20026 0.20692 0.21872 0.22312 0.23674 0.24142 0.27477 0.27885 0.28394 0.29401 0.29784 0.29969 0.30811 0.30892 0.31440 0.33526 0.33828 0.33905 0.33958 0.34003 0.34044 0.34067 0.34112 0.34150 0.34151 0.34160 0.34171 0.34202 0.34222 0.34234 0.34239 0.34251 0.34265 0.34321 0.34332 0.34377 0.34407 0.34478 0.36131 0.37659 0.38743 0.40117 0.40777 0.42384 0.42733 RFO step: Lambda=-5.82723827D-08. 1 2 0.00073403 0.00000058 0.00000047 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.78967 2.76449 2.78417 2.76685 2.77334 2.77895 2.93996 2.94191 2.93819 2.92500 2.10658 2.08255 2.08456 2.10612 2.89971 2.09431 2.09562 2.89970 2.11739 2.08420 2.08898 2.09096 2.92090 2.92195 2.09511 2.10133 2.10467 2.08626 2.08901 2.08527 2.08657 2.08817 2.09164 2.88805 2.10423 2.10454 2.08869 2.08564 2.08563 1.93167 1.92604 1.96396 1.85711 1.92576 1.92861 1.87368 1.91220 1.96262 1.95122 1.90895 1.82895 1.91427 1.95475 1.90347 1.95327 1.83921 1.90842 1.94096 1.91653 1.90352 2.01634 1.90501 1.91731 1.88089 1.87884 1.85883 1.93628 1.89779 1.88859 1.90756 1.88390 1.95006 1.91968 1.94846 1.93288 1.88277 1.89255 1.88580 1.94751 1.92227 1.83997 1.95269 1.89603 1.90122 1.85773 1.91783 1.91372 1.94243 1.94638 1.88583 1.92727 1.92384 1.93319 1.89320 1.89078 1.89456 1.92639 1.92556 1.94923 1.89169 1.88666 1.88260 1.87752 1.91513 1.91527 1.93791 1.93687 1.88135 1.92944 1.92704 1.92759 1.89524 1.89515 1.88837 1.01895 -1.10468 3.13993 -1.05480 3.13008 1.00876 -1.02795 -3.13984 1.09952 1.05770 -3.13300 -1.00870 3.12368 1.01846 -1.05184 3.13777 -1.03530 1.02883 -0.94150 1.17906 -2.98816 -2.96871 -0.84815 1.26781 1.13303 -3.02960 -0.91364 0.94888 3.00075 -1.17393 3.01077 -1.22055 0.88795 -1.13637 0.91550 3.02400 -1.14866 3.01242 0.98035 3.11769 0.99558 -1.03649 1.01326 -1.10884 -3.14091 -1.11717 0.97224 3.07437 0.92357 3.01298 -1.16807 3.00567 -1.18810 0.91403 3.11296 -1.08091 1.02641 -1.03521 1.05410 -3.12177 0.96351 3.05282 -1.12305 1.08763 -3.01587 -0.96748 -1.02837 1.15131 -3.08348 -3.11223 -0.93255 1.11584 1.11648 -3.07516 -0.97810 -1.04614 1.04541 -3.14071 3.13755 -1.05408 1.04298 -1.08252 3.11044 1.01680 1.09419 -0.99603 -3.08967 -3.09254 1.10043 -0.99321 -3.13981 -1.04225 1.04556 1.04764 -3.13799 -1.05018 -1.04451 1.05305 3.14086 0.00000 0.00006 -0.00001 0.00003 -0.00002 -0.00009 -0.00001 0.00004 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 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 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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0.00001 0.00002 -0.00027 -0.00029 -0.00029 -0.00033 -0.00034 -0.00035 -0.00026 -0.00027 -0.00028 -0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00009 -0.00008 -0.00007 -0.00041 -0.00035 -0.00039 -0.00035 -0.00028 -0.00032 -0.00040 -0.00034 -0.00037 -0.00006 0.00020 -0.00008 0.00009 -0.00009 -0.00041 0.00001 0.00025 -0.00016 -0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00006 0.00000 -0.00006 -0.00006 -0.00002 -0.00003 -0.00002 -0.00002 0.00003 0.00001 0.00002 0.00000 -0.00006 -0.00006 -0.00001 -0.00004 0.00000 0.00006 0.00006 0.00005 0.00000 -0.00005 -0.00004 -0.00006 -0.00003 0.00011 -0.00024 -0.00008 0.00013 -0.00003 -0.00002 0.00020 0.00003 0.00001 0.00005 -0.00022 0.00008 0.00006 0.00006 -0.00005 0.00005 0.00000 -0.00018 0.00013 -0.00012 0.00019 0.00013 -0.00012 -0.00013 0.00006 -0.00010 0.00000 -0.00007 0.00005 -0.00008 0.00019 -0.00007 0.00002 -0.00010 0.00006 0.00013 -0.00003 -0.00007 0.00008 -0.00013 0.00002 0.00013 -0.00004 0.00003 0.00004 -0.00003 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-0.00074 -0.00070 -0.00059 -0.00083 -0.00079 -0.00069 -0.00049 -0.00045 -0.00035 2.78960 2.76469 2.78409 2.76694 2.77325 2.77854 2.93997 2.94216 2.93803 2.92499 2.10657 2.08256 2.08453 2.10612 2.89972 2.09429 2.09556 2.89970 2.11732 2.08413 2.08896 2.09093 2.92088 2.92193 2.09513 2.10134 2.10468 2.08626 2.08896 2.08521 2.08656 2.08813 2.09164 2.88811 2.10428 2.10459 2.08869 2.08559 2.08559 1.93162 1.92602 1.96407 1.85687 1.92569 1.92874 1.87365 1.91218 1.96282 1.95126 1.90896 1.82900 1.91405 1.95482 1.90354 1.95332 1.83916 1.90848 1.94096 1.91635 1.90366 2.01622 1.90520 1.91744 1.88077 1.87871 1.85889 1.93618 1.89779 1.88853 1.90761 1.88383 1.95025 1.91961 1.94848 1.93278 1.88282 1.89268 1.88577 1.94744 1.92236 1.83985 1.95271 1.89616 1.90118 1.85776 1.91787 1.91369 1.94247 1.94643 1.88571 1.92705 1.92385 1.93320 1.89320 1.89084 1.89471 1.92640 1.92560 1.94919 1.89181 1.88649 1.88264 1.87759 1.91520 1.91544 1.93785 1.93685 1.88112 1.92937 1.92704 1.92746 1.89530 1.89515 1.88853 1.01924 -1.10414 3.14037 -1.05486 3.13001 1.00851 -1.02809 -3.13998 1.09923 1.05769 -3.13303 -1.00852 3.12355 1.01826 -1.05190 3.13645 -1.03661 1.02740 -0.94173 1.17872 -2.98853 -2.96873 -0.84829 1.26765 1.13271 -3.03003 -0.91409 0.94904 3.00089 -1.17375 3.01070 -1.22064 0.88791 -1.13622 0.91563 3.02417 -1.14826 3.01291 0.98059 3.11843 0.99642 -1.03590 1.01393 -1.10809 -3.14041 -1.11679 0.97267 3.07470 0.92374 3.01319 -1.16796 3.00591 -1.18782 0.91422 3.11390 -1.07988 1.02734 -1.03420 1.05520 -3.12076 0.96447 3.05386 -1.12210 1.08714 -3.01633 -0.96801 -1.02878 1.15094 -3.08393 -3.11269 -0.93298 1.11534 1.11499 -3.07677 -0.97951 -1.04769 1.04373 3.14099 3.13595 -1.05581 1.04145 -1.08402 3.10876 1.01507 1.09267 -0.99773 -3.09142 -3.09391 1.09887 -0.99482 -3.14054 -1.04295 1.04497 1.04681 -3.13878 -1.05087 -1.04500 1.05260 3.14051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000011 0.003473 0.000734 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.074703e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 8 6 8 11 14 5 6 7 9 16 17 18 19 11 20 21 10 22 23 24 25 12 13 26 27 28 29 30 31 32 33 34 15 35 36 37 38 39 1.4762 1.4629 1.4733 1.4642 1.4676 1.4706 1.5558 1.5568 1.5548 1.5478 1.1148 1.102 1.1031 1.1145 1.5345 1.1083 1.109 1.5345 1.1205 1.1029 1.1054 1.1065 1.5457 1.5462 1.1087 1.112 1.1137 1.104 1.1055 1.1035 1.1042 1.105 1.1068 1.5283 1.1135 1.1137 1.1053 1.1037 1.1037 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 5 6 11 5 5 5 6 6 7 1 1 1 4 4 16 2 2 2 4 4 18 4 4 4 11 11 20 1 1 1 2 2 10 4 4 4 23 23 24 8 8 8 12 12 13 3 3 3 7 7 27 10 10 10 29 29 30 10 10 10 32 32 33 3 3 3 15 15 35 14 14 14 37 37 38 1 2 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 14 14 14 14 14 14 15 15 15 15 15 15 8 8 14 6 7 9 7 9 9 4 16 17 16 17 17 4 18 19 18 19 19 11 20 21 20 21 21 2 10 22 10 22 22 23 24 25 24 25 25 12 13 26 13 26 26 7 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 35 36 35 36 36 37 38 39 38 39 39 110.6767 110.3542 112.5264 106.4046 110.338 110.5013 107.3542 109.5609 112.45 111.7969 109.375 104.7914 109.6795 111.9987 109.0611 111.914 105.379 109.3444 111.2089 109.8093 109.0638 115.5279 109.1491 109.8536 107.7673 107.6496 106.5031 110.9406 108.7351 108.2084 109.2951 107.9396 111.7305 109.9895 111.6385 110.7458 107.8745 108.435 108.0483 111.5841 110.1381 105.4227 111.8811 108.6347 108.9322 106.4403 109.8834 109.6483 111.2933 111.5192 108.0502 110.4246 110.2277 110.7638 108.4721 108.3337 108.5504 110.3743 110.3266 111.6829 108.3856 108.0976 107.865 107.5738 109.7287 109.7367 111.0342 110.9744 107.7933 110.549 110.4112 110.4429 108.589 108.5842 108.1959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 5 5 5 8 8 8 6 6 6 14 14 14 11 11 11 6 6 6 7 7 7 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 7 7 7 4 4 4 20 20 20 21 21 21 1 1 1 2 2 2 22 22 22 8 8 8 13 13 13 26 26 26 8 8 8 12 12 12 26 26 26 3 3 3 35 35 35 36 36 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 5 5 5 8 8 8 6 6 6 8 8 8 11 11 11 14 14 14 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 4 16 17 2 10 22 4 18 19 1 10 22 7 27 28 15 35 36 1 16 17 1 16 17 1 16 17 2 18 19 2 18 19 2 18 19 11 20 21 11 20 21 11 20 21 23 24 25 23 24 25 23 24 25 3 27 28 3 27 28 3 27 28 12 13 26 12 13 26 12 13 26 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 37 38 39 37 38 39 37 38 58.3813 -63.2934 179.905 -60.4354 179.3403 57.7978 -58.8973 -179.8997 62.9979 60.6015 -179.5077 -57.7945 178.9739 58.3537 -60.2658 179.7807 -59.3184 58.9476 -53.9438 67.5553 -171.2092 -170.0945 -48.5954 72.6401 64.9178 -173.5831 -52.3475 54.3667 171.9303 -67.2615 172.5041 -69.9323 50.8759 -65.1092 52.4544 173.2626 -65.8134 172.5988 56.1697 178.6306 57.0427 -59.3863 58.0558 -63.5321 -179.9611 -64.0091 55.7054 176.1484 52.9168 172.6312 -66.9257 172.2125 -68.0731 52.3699 178.3596 -61.9316 58.8087 -59.3132 60.3957 -178.8641 55.205 174.9139 -64.3458 62.3169 -172.7966 -55.4323 -58.9214 65.9651 -176.6705 -178.3177 -53.4312 63.9332 63.9694 -176.1934 -56.0408 -59.9394 59.8978 180.0504 179.7685 -60.3943 59.7583 -62.0239 178.2154 58.2586 62.6923 -57.0684 -177.0252 -177.1894 63.0499 -56.9069 -179.8977 -59.7164 59.9063 60.0252 -179.7935 -60.1708 -59.846 60.3353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.12659999999994 AuxInfo=1/0/N:15,12,13,9,14,7,11,5,6,10,8,4,3,1,2/E:(2,3)(8,9)(14,15)/rA:39OOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s4;s1s2;s4;s8;s3s7;s10;s10;s3;s14;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.375955 0.000000 5.658022 6.131587 0.000000 2.443943 2.444158 3.749608 0.000000 1.428433 2.824397 4.258702 1.540196 0.000000 2.824277 1.428317 4.899800 1.540393 2.498626 0.000000 3.781355 3.781388 2.381168 1.533110 2.518898 2.518940 0.000000 1.429343 1.429578 6.355109 2.815927 2.353919 2.354034 4.177843 0.000000 2.986138 2.986513 4.256888 1.540987 2.516578 2.516728 2.505832 3.534404 0.000000 2.382661 2.382756 7.800933 4.200937 3.675365 3.675357 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-94.3507 -95.7214 -92.6694 -5.9963 4.4149 0.1407 -0.1035 -1.4743 1.5778 -5.9963 4.4149 0.1407 17.1511 9.1980 -8.5004 7.9426 -36.3843 -1.2888 -1.2062 3.1278 1.1475 2.3954 -6151.0665 -506.7143 -458.0722 -62.1653 39.0863 9.0168 16.0602 11.7523 10.4743 -1174.0677 -1149.4500 -158.0493 13.5222 1.9420 3.3826 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 0 192.12659999999994 AuxInfo=1/0/N:15,12,13,9,14,7,11,5,6,10,8,4,3,1,2/E:(2,3)(8,9)(14,15)/rA:39OOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s4;s1s2;s4;s8;s3s7;s10;s10;s3;s14;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.411408 0.000000 5.887550 6.233522 0.000000 2.511018 2.511241 3.842089 0.000000 1.476227 2.863740 4.433915 1.555759 0.000000 2.858181 1.473322 4.900765 1.556792 2.492391 0.000000 3.864404 3.834077 2.404797 1.554825 2.553294 2.507004 0.000000 1.462905 1.464156 6.527018 2.914469 2.417521 2.411443 4.262402 0.000000 3.049137 3.034378 4.454447 1.547844 2.550089 2.536331 2.579025 3.621539 0.000000 2.436523 2.446028 8.017832 4.325483 3.764107 3.764961 5.753614 1.534454 4.708069 0.000000 4.569011 5.110024 1.467587 2.613116 3.160725 3.927330 1.534458 5.338082 3.122169 6.772391 0.000000 2.958872 2.935424 8.454617 4.665160 4.317191 4.297965 6.208622 2.547281 4.524939 1.545674 7.100962 0.000000 3.801585 2.981364 8.924149 5.281864 4.938926 4.311034 6.591683 2.525685 5.787463 1.546229 7.800264 2.561508 0.000000 6.892106 7.520707 1.470558 5.046139 5.454552 6.257282 3.753154 7.714835 5.432559 9.161679 2.443355 9.515909 10.179089 0.000000 8.202004 8.646081 2.419789 6.258433 6.735471 7.289568 4.814818 8.901604 6.756691 10.393483 3.759235 10.841721 11.299786 1.528293 0.000000 2.124571 3.292480 4.391105 2.197984 1.114754 2.784943 2.704003 2.695790 3.513576 4.091854 3.377857 4.965421 5.070382 5.458499 6.589956 0.000000 2.055337 3.840455 4.311987 2.217957 1.102039 3.477076 2.928387 3.331206 2.763974 4.491465 2.972353 4.845509 5.809881 5.072962 6.459928 1.805427 0.000000 3.839158 2.061439 5.101673 2.209742 3.472929 1.103100 2.840287 3.333460 2.734572 4.506571 4.266154 4.829536 4.873702 6.476682 7.419075 3.824506 4.357299 0.000000 3.282397 2.121473 4.888675 2.200393 2.784294 1.114512 2.662650 2.685189 3.504301 4.087370 4.140121 4.943388 4.423591 6.301702 7.186737 2.612635 3.829146 1.806121 0.000000 4.669343 4.115762 2.610323 2.185453 3.507165 2.699778 1.108259 4.860859 2.846899 6.307903 2.149574 6.669968 7.000016 3.986681 4.857674 3.705896 3.942033 2.581038 2.917174 0.000000 4.084643 4.064714 2.574173 2.195091 2.762848 2.730794 1.108956 4.323473 3.532955 5.857730 2.148535 6.567487 6.561732 3.970738 4.821600 2.445466 3.271028 3.208286 2.412050 1.776588 0.000000 2.102363 2.099960 6.454352 3.243167 2.631055 2.620173 4.295339 1.120472 4.310213 2.209780 5.429807 3.532660 2.747521 7.684497 8.754484 2.419324 3.615794 3.610097 2.401648 4.938422 4.065483 0.000000 2.745514 2.634715 5.528869 2.186182 2.823759 2.715880 3.526184 3.195675 1.102910 3.989056 4.167760 3.556931 5.100160 6.502317 7.845909 3.857816 3.120243 2.948303 3.775284 3.802593 4.358480 4.100204 0.000000 3.395338 3.991988 4.284733 2.209008 2.782750 3.511636 2.918315 4.310012 1.105441 5.342790 2.888479 5.080259 6.576695 5.000669 6.430793 3.782371 2.539123 3.796439 4.373672 3.335225 3.910245 4.985122 1.785171 0.000000 4.067885 3.516739 4.476679 2.198517 3.518044 2.844186 2.781860 4.414629 1.106491 5.481811 3.361922 5.230990 6.389474 5.472238 6.679537 4.363857 3.782271 2.597797 3.816378 2.603313 3.807869 5.061471 1.792361 1.790038 0.000000 2.582161 3.369160 8.352404 4.861459 3.959884 4.524528 6.229041 2.118623 5.321364 1.108682 7.103467 2.171042 2.175406 9.409581 10.660742 4.167300 4.531261 5.389521 4.726505 6.922896 6.252162 2.506818 4.662400 5.792955 6.212924 0.000000 4.866863 5.370774 2.121404 2.911581 3.619114 4.297411 2.197794 5.715412 2.827262 7.050114 1.111976 7.138522 8.151185 2.692981 4.089053 4.113352 3.294832 4.483824 4.752471 2.507822 3.089433 6.003908 3.889712 2.357420 2.912364 7.436847 0.000000 4.254107 5.305464 2.119770 2.892110 2.849012 4.303360 2.201985 5.225819 3.487593 6.606017 1.113741 6.995976 7.742779 2.705226 4.092385 2.982657 2.377103 4.870021 4.453076 3.094795 2.537133 5.274411 4.398708 3.077620 4.014115 6.765956 1.801216 0.000000 3.412515 2.635227 8.352128 4.529664 4.559323 3.989367 6.048656 2.835088 4.231730 2.190644 7.036814 1.104000 2.815664 9.469148 10.756787 5.268913 5.170092 4.281641 4.755435 6.332996 6.492957 3.851265 3.221122 4.932624 4.733673 3.093541 6.998439 7.104375 0.000000 3.929859 3.958764 9.544923 5.767678 5.345550 5.364830 7.310103 3.503898 5.586834 2.189224 8.181451 1.105458 2.812916 10.584372 11.924030 5.946615 5.818164 5.864230 5.960000 7.772488 7.646025 4.374360 4.582780 6.091054 6.271263 2.512193 8.202821 8.034490 1.792825 0.000000 2.601792 3.265814 8.031321 4.391602 3.923865 4.405938 5.932862 2.777139 4.065606 2.194564 6.614918 1.103479 3.521383 8.970717 10.364875 4.718876 4.223897 4.997670 5.141878 6.478147 6.394219 3.824747 3.100818 4.410148 4.881455 2.515098 6.563252 6.427253 1.789659 1.793283 0.000000 4.163216 2.662455 8.804120 5.149343 5.139004 3.971421 6.417450 2.791805 5.572885 2.190616 7.727894 2.837245 1.104165 10.118506 11.193725 5.337497 6.081074 4.303458 4.158262 6.655298 6.448932 3.093364 4.896057 6.481009 5.999776 3.096016 8.026593 7.828309 2.643323 3.204560 3.841324 0.000000 4.613793 3.978976 9.970179 6.279524 5.872477 5.365060 7.640097 3.489539 6.653986 2.190642 8.804384 2.792076 1.105011 11.195804 12.350963 6.047293 6.662493 5.883396 5.525184 8.053334 7.642520 3.768874 5.864366 7.395516 7.262937 2.536067 9.107077 8.707606 3.136958 2.589720 3.808845 1.791620 0.000000 4.090646 3.385556 8.904728 5.502324 5.060294 4.481817 6.651053 2.782423 6.267485 2.209206 7.891118 3.531111 1.106848 10.183425 11.216846 4.945167 5.981141 5.125441 4.314680 7.101039 6.435257 2.537194 5.731109 7.054386 6.887256 2.517637 8.381866 7.793565 3.845293 3.817418 4.377878 1.789854 1.787899 0.000000 7.117759 7.720556 2.123196 5.226568 5.755443 6.513350 4.083810 8.003413 5.288954 9.393093 2.699633 9.568902 10.473134 1.113509 2.190251 5.962991 5.293113 6.636568 6.735632 4.199600 4.561397 8.121851 6.349488 4.735878 5.224347 9.689080 2.468749 3.072736 9.464034 10.626451 8.958498 10.369568 11.458962 10.590118 0.000000 6.715010 7.684355 2.123422 5.220704 5.306621 6.528194 4.093915 7.668330 5.668815 9.070251 2.696902 9.465579 10.168192 1.113673 2.189618 5.252518 4.770730 6.915566 6.542179 4.585046 4.219686 7.608178 6.672887 5.125248 5.911018 9.188234 3.045817 2.478420 9.546629 10.499174 8.858339 10.228070 11.152909 10.142492 1.799465 0.000000 9.024140 9.615223 3.392532 7.177751 7.572253 8.293052 5.795035 9.818872 7.572576 11.286533 4.602442 11.687401 12.257107 2.177885 1.105286 7.458521 7.179095 8.439623 8.228116 5.875279 5.848002 9.699350 8.653310 7.128984 7.511711 11.506730 4.799993 4.807590 11.633723 12.756392 11.144199 12.184910 13.291851 12.190564 2.537714 2.535746 0.000000 8.221400 8.670868 2.670069 6.390177 6.746287 7.306273 4.914831 8.841931 7.118666 10.352163 4.048438 10.951131 11.182490 2.174924 1.103675 6.419744 6.554870 7.513707 7.038065 5.041819 4.668842 8.557732 8.183778 6.885991 7.124087 10.571312 4.629371 4.266134 10.917760 12.027349 10.537874 11.117116 12.247100 10.992421 3.106374 2.535984 1.793738 0.000000 8.553844 8.705682 2.672101 6.397606 7.104877 7.296086 4.909230 9.134955 6.824404 10.637079 4.052370 11.042595 11.461628 2.175321 1.103668 7.011727 6.943886 7.262491 7.220165 4.699326 4.980734 9.017387 7.926430 6.605181 6.571749 11.009225 4.276049 4.636125 10.848785 12.140492 10.624069 11.249630 12.527563 11.407070 2.536220 3.106271 1.793678 1.787993 0.000000 1.8729593 0.1950256 0.1933950 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= 191 191 191 191 191 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 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= 9591 NPrTT= 47358 LenC2= 8457 LenP2D= 27206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.30D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 192 192 192 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -696.034453463732 -696.144920771569 -0.110467307838 -696.384117743614 -0.239196972045 -696.387388588550 -0.003270844936 -696.392359556228 -0.004970967678 -696.392415275995 -0.000055719767 -696.392422254955 -0.000006978960 -696.392460185293 -0.000037930339 -696.392460383724 -0.000000198430 -696.392460426402 -0.000000042678 -696.392460487698 -0.000000061296 -696.392460490353 -0.000000002655 -696.392460490511 -0.000000000158 -696.392460490531 -0.000000000020 -696.392460490533 -0.000000000002 -696.392460491 15 6.939583811505e+02 -3.838763608099e+03 1.341455194789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153763. IVT= 139012 IEndB= 139012 NGot= 4160749568 MDV= 3966536006 LenX= 3966536006 LenY= 3966496361 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.46078801e-01 -2.22696070e-01 -2.40848048e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 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 -0.011983780 -0.018156690 0.006252410 -0.016443138 0.007496627 0.013460066 0.008100192 0.028448115 -0.009822107 0.008303477 -0.000008843 0.008109187 0.011326237 0.000666367 -0.000807170 0.015001469 0.004853220 -0.000338573 -0.002511478 0.001249860 -0.004385758 -0.022313568 -0.008021991 -0.002547663 -0.008821298 -0.000690425 0.004537781 -0.008400402 0.001134086 0.008714311 -0.003206694 0.003947629 0.000302070 -0.001615426 -0.005258616 0.006409984 -0.002126072 0.001523029 -0.003512843 0.017005050 -0.003928731 -0.000800479 0.001967465 0.005298016 -0.001879662 0.004616401 0.005750605 -0.010999570 0.002469592 -0.003655189 0.002776842 -0.000632155 0.002721766 0.005078665 0.005174015 0.002342752 -0.011554608 0.001590185 0.003078357 0.005603172 0.000956618 0.000058035 -0.007481147 0.006175710 0.005741408 -0.012920077 -0.005853787 -0.000208696 -0.000619780 0.004346771 -0.004759145 0.000207036 0.003846684 0.005170821 0.002895232 0.003063331 -0.004120283 -0.006110144 -0.004474259 -0.005626257 0.010546480 -0.005991890 -0.010931346 -0.005011839 0.001925094 0.005426524 0.001753614 -0.006934454 -0.001881685 0.000208034 0.004828298 -0.003699726 0.000794917 0.002810910 0.003785720 0.003404632 -0.005936273 -0.002687789 0.000399470 -0.000257095 0.003669665 -0.007612556 -0.000369771 -0.006857270 0.010827158 -0.002489097 -0.011737001 -0.004999520 0.005298279 -0.004690762 0.000720768 0.000058849 0.000632366 -0.006268542 0.001496011 0.003925477 0.004670206 0.028448115 0.007049345 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -696.407025875453 -696.407229795717 -0.000203920264 -696.407230149420 -0.000000353703 -696.407464298204 -0.000234148784 -696.407463743153 0.000000555051 -696.407464719177 -0.000000976024 -696.407464728113 -0.000000008935 -696.407464734329 -0.000000006216 -696.407464734526 -0.000000000197 -696.407464734553 -0.000000000027 -696.407464734557 -0.000000000004 -696.407464735 11 6.928766820452e+02 -3.791179906748e+03 1.318466028142e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153763. IVT= 139012 IEndB= 139012 NGot= 4160749568 MDV= 3966536006 LenX= 3966536006 LenY= 3966496361 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.763041 -18.762948 -18.757920 -9.985564 -9.943548 -9.942979 -9.942652 -9.942156 -9.920351 -9.899630 -9.899003 -9.885708 -9.880094 -9.875000 -9.866369 -0.967386 -0.927265 -0.903673 -0.758032 -0.716160 -0.691747 -0.648532 -0.625679 -0.614655 -0.602400 -0.588969 -0.550269 -0.541824 -0.505524 -0.484783 -0.449264 -0.444872 -0.435367 -0.424936 -0.418925 -0.407986 -0.395439 -0.389432 -0.378618 -0.373690 -0.363580 -0.348880 -0.336929 -0.334630 -0.331807 -0.325065 -0.322003 -0.320918 -0.311574 -0.306322 -0.295087 -0.292281 -0.286281 -0.280468 -0.267108 -0.262663 -0.258221 -0.216488 -0.206268 -0.202553 0.052733 0.055455 0.056415 0.077366 0.094156 0.100115 0.102685 0.107428 0.112681 0.119072 0.120911 0.128222 0.130882 0.136889 0.143475 0.144816 0.151443 0.156502 0.158262 0.160152 0.169828 0.172835 0.176981 0.182499 0.186965 0.188316 0.191175 0.193323 0.194376 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29.116838 29.116939 29.118011 15.960500 15.957838 15.957699 15.959041 15.960074 15.959224 15.956452 15.958196 15.956683 15.956194 15.957056 15.956989 2.311737 2.468019 2.687765 1.410982 1.448213 1.497503 1.583584 1.459802 1.568571 1.362206 1.608373 1.583666 1.439136 1.436491 1.305320 1.513904 1.289882 1.088574 1.332379 1.142772 1.097135 1.104470 1.276641 1.117323 1.254503 1.269780 1.322213 1.159020 1.341018 1.238359 1.258068 1.065574 1.211756 1.364376 1.270694 1.352213 1.273179 1.313168 1.266656 1.945540 1.929709 1.984388 2.139344 2.350753 2.145852 1.695476 1.788319 1.856104 1.320866 1.388348 1.318126 1.415047 1.194656 1.216394 1.280926 1.117304 1.156982 1.065408 1.291187 1.376595 1.217190 1.288231 1.280986 1.791264 1.419004 1.208705 1.169312 1.233738 1.335154 1.142478 1.501731 1.288185 1.384537 1.318655 1.408134 1.287986 1.460863 1.347746 1.204004 1.382369 1.457983 1.552690 1.610517 1.735510 1.257001 1.719251 1.408768 1.358521 1.480974 1.674821 1.319318 1.474499 1.541139 1.646466 1.325638 1.899399 1.616254 2.012738 1.722907 1.891638 1.984529 1.662225 2.176398 2.223645 2.523396 1.696169 1.677219 2.176847 2.448511 2.170203 2.215115 2.246271 2.242684 2.223969 1.982546 1.735550 1.844471 1.971571 2.033750 1.924733 2.215187 2.624033 2.872097 2.715971 2.833717 3.044743 2.865920 2.806219 2.874772 2.937287 2.901313 3.071433 2.997125 2.972470 2.949552 2.861705 2.723678 2.737222 2.879776 2.990702 2.837769 2.671202 2.578879 2.673101 2.678541 2.614964 2.680938 2.708867 2.751159 2.647511 2.722270 2.676654 2.790655 2.784509 2.730868 2.909806 2.681795 2.792267 2.861149 2.830018 2.866494 2.924845 2.911034 3.055393 3.055652 5.064268 5.292987 5.261972 57.404042 57.404789 57.408618 57.399753 57.401945 57.402588 57.385049 57.396774 57.398782 57.390239 57.380134 57.379265 105.846004 105.842944 105.845932 6.928766820452D+02 PT1788.900S Mon May 1 09:18:30 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O 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 -0.226193 -0.224260 -0.247069 0.356352 -0.438070 -0.412069 -0.502997 0.028753 -0.769333 -0.123970 -0.312837 -0.732775 -0.719370 -0.214305 -0.690091 0.201227 0.241323 0.237305 0.196576 0.228540 0.222769 0.202773 0.265931 0.210169 0.214389 0.215864 0.215624 0.206561 0.231221 0.207307 0.240412 0.241789 0.216390 0.203202 0.183786 0.182834 0.205058 0.228318 0.228865 0.00000 -9.94298 -9.94265 -9.94216 -9.92035 -9.89963 -9.89900 -9.88571 -9.88009 -9.87500 -9.86637 -0.96739 -0.92727 -0.90367 -0.75803 -0.71616 -0.69175 -0.64853 -0.62568 -0.61465 -0.60240 -0.58897 -0.55027 -0.54182 -0.50552 -0.48478 -0.44926 -0.44487 -0.43537 -0.42494 -0.41893 -0.40799 -0.39544 -0.38943 -0.37862 -0.37369 -0.36358 -0.34888 -0.33693 -0.33463 -0.33181 -0.32506 -0.32200 -0.32092 -0.31157 -0.30632 -0.29509 -0.29228 -0.28628 -0.28047 -0.26711 -0.26266 -0.25822 -0.21649 -0.20627 -0.20255 0.05273 0.05546 0.05641 0.07737 0.09416 0.10011 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22.64597 22.65107 22.66999 22.67942 22.68621 41.53722 41.55337 41.57636 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76304 -18.76295 -18.75792 -9.98556 -9.94355 -9.94298 -9.94265 -9.94216 -9.92035 -9.89963 -9.89900 -9.88571 -9.88009 -9.87500 -9.86637 -0.96739 -0.92727 -0.90367 -0.75803 -0.71616 -0.69175 -0.64853 -0.62568 -0.61465 -0.60240 -0.58897 -0.55027 -0.54182 -0.50552 -0.48478 -0.44926 -0.44487 -0.43537 -0.42494 -0.41893 -0.40799 -0.39544 -0.38943 -0.37862 -0.37369 -0.36358 -0.34888 -0.33693 -0.33463 -0.33181 -0.32506 -0.32200 -0.32092 -0.31157 -0.30632 -0.29509 -0.29228 -0.28628 -0.28047 -0.26711 -0.26266 -0.25822 -0.21649 -0.20627 -0.20255 0.05273 0.05546 0.05641 0.07737 0.09416 0.10011 0.10268 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6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13241 0.85931 0.94568 0.92007 0.96325 1.11734 1.32753 0.19432 0.33162 0.45838 1.13240 0.85932 0.94508 0.91864 1.03491 1.15070 1.22419 0.28316 0.32208 0.37821 1.13241 0.85936 0.94475 0.92217 0.94490 1.15069 1.30984 0.15896 0.39200 0.45623 1.17436 0.81404 0.72574 0.47523 0.85572 0.85658 0.86291 -0.00167 -0.03517 -0.06379 1.17443 0.81403 0.74141 0.64008 0.71719 0.93411 0.92774 0.07922 0.20256 0.17525 1.17443 0.81401 0.74163 0.63886 0.71774 0.90572 0.95459 0.05707 0.15383 0.23448 1.17428 0.81414 0.72135 0.65940 0.85428 0.88790 0.92481 0.06781 0.14706 0.22006 1.17461 0.81394 0.76196 0.52287 0.88546 0.71379 0.86786 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7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O 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 -0.249906 -0.248692 -0.271307 0.336050 -0.406012 -0.392358 -0.471068 0.055627 -0.745453 -0.117058 -0.298042 -0.713146 -0.708116 -0.206606 -0.677664 0.190947 0.230614 0.233405 0.190218 0.222113 0.215086 0.189839 0.261019 0.205211 0.207423 0.210628 0.205739 0.198533 0.227634 0.204344 0.237101 0.237640 0.214274 0.202833 0.186048 0.184318 0.202434 0.227921 0.228429 0.00000 7.82392626e-01 -2.43165823e-01 -1.92085802e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9886 -0.6181 -0.4882 2.1389 -91.3760 -96.4551 -93.0677 -5.9888 5.1206 0.0365 2.2569 -2.8222 0.5653 -5.9888 5.1206 0.0365 33.8310 11.5834 -11.6218 10.7256 -32.1651 -2.1661 -0.3119 4.5199 0.4997 3.0265 -6385.0164 -493.6558 -495.1338 -73.3188 61.7967 -3.5297 25.7881 30.6073 19.8748 -1245.2833 -1225.1588 -162.7163 15.4041 7.1881 -0.5975 0 -696.4074647 3.522E-9 2.443E-5 1.6779495,-2.0982142,0.4202646,-4.4525189,3.8070483,0.0271019 C01 [X(C12H24O3)] 0.7823926 -0.2431658 -0.1920858 @ 0.000041019 -0.000045539 0.000021776 0.000021933 0.000027425 0.000022935 0.000063034 -0.000060136 0.000041938 0.000084182 -0.000039648 0.000037444 -0.000006324 0.000000866 -0.000016323 -0.000038441 0.000040318 -0.000021356 -0.000057918 0.000025509 -0.000021450 -0.000060436 0.000024453 -0.000069526 -0.000030304 -0.000004041 0.000020175 -0.000008642 0.000016708 0.000017779 0.000000371 0.000016817 -0.000020553 -0.000004319 -0.000031151 0.000016897 -0.000029725 -0.000013046 0.000007858 -0.000084318 0.000077111 -0.000028760 0.000014080 0.000022783 -0.000029871 -0.000004101 0.000014024 0.000013496 -0.000001458 -0.000001219 -0.000002826 -0.000007342 -0.000012391 0.000001482 0.000004584 -0.000015437 0.000002212 0.000015573 -0.000006734 -0.000003311 0.000011819 -0.000014258 0.000019328 0.000013769 -0.000000684 0.000022861 0.000015521 0.000000778 -0.000013212 0.000000524 0.000008241 -0.000001221 0.000002735 -0.000007737 -0.000010908 0.000008432 0.000000295 -0.000010440 -0.000002882 -0.000009838 -0.000006504 0.000006258 -0.000000774 0.000002948 0.000005368 0.000002814 -0.000012966 0.000012995 0.000017010 -0.000004878 -0.000007738 0.000010727 -0.000011106 0.000004132 -0.000001268 -0.000008115 0.000012276 -0.000000298 -0.000009423 0.000008526 0.000009272 0.000008259 0.000006153 -0.000009371 0.000003859 -0.000000285 -0.000011882 0.000012427 -0.000000270 -0.000001244 0.000009746 -0.000000637 -0.000013094 0.000013876 -0.000008145 -0.000015360 0.000005456 192.12659999999994 AuxInfo=1/0/N:15,12,13,9,14,7,11,5,6,10,8,4,3,1,2/E:(2,3)(8,9)(14,15)/rA:39OOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s4;s1s2;s4;s8;s3s7;s10;s10;s3;s14;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000031462 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H24O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:15,12,13,9,14,7,11,5,6,10,8,4,3,1,2/E:(2,3)(8,9)(14,15)/rA:39OOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s4;s1s2;s4;s8;s3s7;s10;s10;s3;s14;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22745.inp" -scrdir="/scratch/" chk=000031462-Freq.chk nprocshared=8 mem=21GB #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 000031462 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 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 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 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 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| 0.000224 0.000057 0.067564 0.014921 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.239576e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1083.4297566408 198 456 198 60 60 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 0 192.12659999999994 AuxInfo=1/0/N:15,12,13,9,14,7,11,5,6,10,8,4,3,1,2/E:(2,3)(8,9)(14,15)/rA:39OOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s4;s1s2;s4;s8;s3s7;s10;s10;s3;s14;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.411408 0.000000 5.887550 6.233523 0.000000 2.511018 2.511241 3.842088 0.000000 1.476228 2.863740 4.433915 1.555759 0.000000 2.858181 1.473322 4.900765 1.556792 2.492391 0.000000 3.864404 3.834077 2.404797 1.554825 2.553293 2.507004 0.000000 1.462905 1.464155 6.527018 2.914469 2.417522 2.411443 4.262402 0.000000 3.049137 3.034378 4.454446 1.547844 2.550090 2.536331 2.579025 3.621539 0.000000 2.436522 2.446027 8.017831 4.325483 3.764106 3.764959 5.753614 1.534453 4.708069 0.000000 4.569011 5.110024 1.467586 2.613116 3.160725 3.927330 1.534458 5.338082 3.122170 6.772390 0.000000 2.958872 2.935424 8.454616 4.665160 4.317191 4.297964 6.208622 2.547281 4.524939 1.545674 7.100963 0.000000 3.801585 2.981364 8.924149 5.281865 4.938927 4.311034 6.591684 2.525685 5.787464 1.546230 7.800264 2.561509 0.000000 6.892106 7.520707 1.470558 5.046139 5.454552 6.257282 3.753153 7.714835 5.432559 9.161678 2.443355 9.515908 10.179090 0.000000 8.202004 8.646081 2.419790 6.258433 6.735471 7.289569 4.814819 8.901605 6.756691 10.393483 3.759235 10.841721 11.299787 1.528293 0.000000 2.124570 3.292480 4.391105 2.197984 1.114754 2.784942 2.704003 2.695790 3.513575 4.091854 3.377857 4.965421 5.070383 5.458499 6.589956 0.000000 2.055338 3.840456 4.311987 2.217957 1.102039 3.477076 2.928387 3.331206 2.763975 4.491465 2.972353 4.845509 5.809882 5.072962 6.459928 1.805426 0.000000 3.839158 2.061439 5.101673 2.209742 3.472928 1.103100 2.840287 3.333459 2.734572 4.506570 4.266154 4.829536 4.873702 6.476682 7.419075 3.824505 4.357299 0.000000 3.282396 2.121473 4.888675 2.200393 2.784294 1.114512 2.662650 2.685188 3.504301 4.087369 4.140122 4.943387 4.423591 6.301702 7.186737 2.612636 3.829146 1.806121 0.000000 4.669343 4.115763 2.610323 2.185452 3.507165 2.699779 1.108259 4.860859 2.846899 6.307903 2.149574 6.669968 7.000017 3.986681 4.857674 3.705896 3.942033 2.581037 2.917174 0.000000 4.084643 4.064715 2.574173 2.195091 2.762847 2.730794 1.108956 4.323474 3.532955 5.857729 2.148534 6.567487 6.561732 3.970738 4.821600 2.445466 3.271027 3.208286 2.412051 1.776588 0.000000 2.102363 2.099960 6.454351 3.243167 2.631055 2.620172 4.295339 1.120473 4.310213 2.209779 5.429807 3.532660 2.747522 7.684497 8.754484 2.419324 3.615794 3.610096 2.401647 4.938422 4.065483 0.000000 2.745513 2.634715 5.528868 2.186181 2.823759 2.715880 3.526183 3.195674 1.102910 3.989056 4.167760 3.556930 5.100160 6.502317 7.845909 3.857815 3.120243 2.948302 3.775284 3.802592 4.358480 4.100204 0.000000 3.395338 3.991988 4.284732 2.209007 2.782750 3.511636 2.918314 4.310011 1.105440 5.342790 2.888479 5.080258 6.576696 5.000669 6.430793 3.782370 2.539123 3.796439 4.373671 3.335225 3.910245 4.985121 1.785171 0.000000 4.067885 3.516739 4.476679 2.198516 3.518044 2.844187 2.781860 4.414629 1.106491 5.481811 3.361923 5.230990 6.389475 5.472237 6.679537 4.363857 3.782272 2.597796 3.816378 2.603312 3.807868 5.061471 1.792361 1.790038 0.000000 2.582160 3.369159 8.352404 4.861459 3.959884 4.524527 6.229041 2.118623 5.321365 1.108683 7.103467 2.171043 2.175406 9.409580 10.660742 4.167300 4.531261 5.389520 4.726504 6.922895 6.252162 2.506818 4.662400 5.792955 6.212924 0.000000 4.866863 5.370774 2.121404 2.911581 3.619114 4.297411 2.197793 5.715412 2.827261 7.050114 1.111976 7.138521 8.151185 2.692981 4.089054 4.113351 3.294832 4.483824 4.752471 2.507822 3.089433 6.003908 3.889711 2.357420 2.912364 7.436847 0.000000 4.254107 5.305464 2.119770 2.892110 2.849012 4.303360 2.201985 5.225819 3.487593 6.606017 1.113742 6.995976 7.742779 2.705227 4.092385 2.982657 2.377103 4.870020 4.453076 3.094795 2.537133 5.274411 4.398708 3.077620 4.014115 6.765956 1.801217 0.000000 3.412516 2.635227 8.352128 4.529665 4.559324 3.989366 6.048657 2.835088 4.231731 2.190644 7.036815 1.104001 2.815665 9.469149 10.756787 5.268914 5.170093 4.281641 4.755435 6.332996 6.492957 3.851266 3.221122 4.932624 4.733673 3.093541 6.998439 7.104376 0.000000 3.929859 3.958764 9.544923 5.767678 5.345550 5.364830 7.310103 3.503898 5.586835 2.189224 8.181452 1.105459 2.812916 10.584373 11.924031 5.946615 5.818165 5.864230 5.959999 7.772488 7.646026 4.374360 4.582780 6.091054 6.271264 2.512193 8.202821 8.034490 1.792826 0.000000 2.601791 3.265813 8.031320 4.391602 3.923865 4.405937 5.932861 2.777139 4.065605 2.194565 6.614918 1.103479 3.521384 8.970717 10.364875 4.718875 4.223897 4.997670 5.141877 6.478147 6.394218 3.824747 3.100817 4.410148 4.881455 2.515098 6.563251 6.427253 1.789659 1.793284 0.000000 4.163216 2.662455 8.804121 5.149344 5.139004 3.971421 6.417450 2.791805 5.572886 2.190616 7.727895 2.837246 1.104165 10.118506 11.193726 5.337498 6.081075 4.303458 4.158262 6.655299 6.448933 3.093365 4.896057 6.481009 5.999777 3.096016 8.026593 7.828309 2.643323 3.204559 3.841324 0.000000 4.613793 3.978976 9.970179 6.279524 5.872478 5.365059 7.640097 3.489538 6.653986 2.190642 8.804384 2.792076 1.105010 11.195804 12.350964 6.047293 6.662494 5.883395 5.525183 8.053334 7.642521 3.768874 5.864366 7.395516 7.262937 2.536068 9.107077 8.707606 3.136958 2.589719 3.808845 1.791620 0.000000 4.090646 3.385556 8.904728 5.502325 5.060295 4.481817 6.651054 2.782424 6.267485 2.209206 7.891118 3.531112 1.106848 10.183426 11.216846 4.945168 5.981142 5.125441 4.314680 7.101039 6.435258 2.537195 5.731109 7.054387 6.887256 2.517638 8.381867 7.793565 3.845293 3.817418 4.377879 1.789854 1.787899 0.000000 7.117759 7.720555 2.123195 5.226567 5.755442 6.513350 4.083809 8.003412 5.288953 9.393092 2.699633 9.568901 10.473134 1.113509 2.190250 5.962990 5.293112 6.636567 6.735632 4.199600 4.561396 8.121851 6.349488 4.735878 5.224347 9.689079 2.468749 3.072735 9.464034 10.626451 8.958497 10.369567 11.458962 10.590117 0.000000 6.715010 7.684355 2.123423 5.220704 5.306621 6.528194 4.093915 7.668330 5.668816 9.070250 2.696902 9.465579 10.168193 1.113674 2.189618 5.252518 4.770729 6.915566 6.542180 4.585046 4.219686 7.608178 6.672887 5.125249 5.911018 9.188234 3.045818 2.478420 9.546630 10.499174 8.858339 10.228071 11.152909 10.142492 1.799465 0.000000 9.024140 9.615223 3.392532 7.177751 7.572253 8.293052 5.795035 9.818872 7.572576 11.286532 4.602442 11.687401 12.257107 2.177885 1.105286 7.458521 7.179095 8.439623 8.228116 5.875279 5.848002 9.699349 8.653310 7.128984 7.511711 11.506729 4.799993 4.807590 11.633723 12.756392 11.144198 12.184911 13.291851 12.190565 2.537714 2.535746 0.000000 8.221400 8.670868 2.670069 6.390177 6.746286 7.306273 4.914831 8.841931 7.118666 10.352162 4.048437 10.951130 11.182490 2.174923 1.103675 6.419744 6.554869 7.513707 7.038066 5.041819 4.668842 8.557732 8.183778 6.885991 7.124086 10.571312 4.629370 4.266134 10.917760 12.027349 10.537874 11.117116 12.247100 10.992421 3.106373 2.535984 1.793737 0.000000 8.553844 8.705681 2.672101 6.397605 7.104876 7.296086 4.909230 9.134955 6.824404 10.637079 4.052369 11.042594 11.461628 2.175321 1.103669 7.011726 6.943886 7.262491 7.220165 4.699325 4.980733 9.017386 7.926429 6.605180 6.571748 11.009224 4.276049 4.636125 10.848784 12.140491 10.624069 11.249630 12.527563 11.407070 2.536220 3.106271 1.793679 1.787994 0.000000 C12H24O3 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 0 192.12659999999994 AuxInfo=1/0/N:15,12,13,9,14,7,11,5,6,10,8,4,3,1,2/E:(2,3)(8,9)(14,15)/rA:39OOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s4;s1s2;s4;s8;s3s7;s10;s10;s3;s14;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8729595 0.1950255 0.1933950 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= 9591 NPrTT= 47358 LenC2= 8457 LenP2D= 27206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.30D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 190 190 191 191 191 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -696.072186977633 -696.171586115409 -0.099399137776 -696.395735541117 -0.224149425708 -696.401649296334 -0.005913755217 -696.407218240693 -0.005568944360 -696.407285505796 -0.000067265102 -696.407293465244 -0.000007959448 -696.407473487451 -0.000180022208 -696.407473690659 -0.000000203207 -696.407473765633 -0.000000074974 -696.407473835304 -0.000000069670 -696.407473839757 -0.000000004453 -696.407473839979 -0.000000000222 -696.407473839986 -0.000000000007 -696.407473840028 -0.000000000042 -696.407473840 15 6.928766865794e+02 -3.791179864779e+03 1.318465947718e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198154099. IVT= 139348 IEndB= 139348 NGot= 2818572288 MDV= 2624358390 LenX= 2624358390 LenY= 2624318745 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= 19701 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= 2818571696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198026071. 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= 19701 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= 8.28D-15 1.00D-09 XBig12= 1.28D+02 1.62D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.28D-15 1.00D-09 XBig12= 1.48D+01 3.79D-01. 117 vectors produced by pass 2 Test12= 8.28D-15 1.00D-09 XBig12= 2.58D-02 1.39D-02. 117 vectors produced by pass 3 Test12= 8.28D-15 1.00D-09 XBig12= 5.35D-06 1.41D-04. 46 vectors produced by pass 4 Test12= 8.28D-15 1.00D-09 XBig12= 1.95D-10 1.51D-06. 3 vectors produced by pass 5 Test12= 8.28D-15 1.00D-09 XBig12= 1.16D-14 7.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 517 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.626 -0.546 122.528 -0.012 0.563 118.193 229.219 1.523 203.541 0.847 -4.220 201.623 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1681.500S Mon May 1 09:22:16 2017 -18.76302 -18.76296 -18.75793 -9.98556 -9.94354 -9.94298 -9.94266 -9.94215 -9.92035 -9.89964 -9.89900 -9.88571 -9.88010 -9.87500 -9.86637 -0.96738 -0.92727 -0.90368 -0.75804 -0.71616 -0.69175 -0.64853 -0.62568 -0.61466 -0.60240 -0.58897 -0.55027 -0.54182 -0.50552 -0.48478 -0.44926 -0.44487 -0.43537 -0.42493 -0.41893 -0.40799 -0.39544 -0.38943 -0.37862 -0.37369 -0.36358 -0.34888 -0.33693 -0.33463 -0.33181 -0.32507 -0.32200 -0.32092 -0.31158 -0.30632 -0.29509 -0.29228 -0.28628 -0.28047 -0.26711 -0.26266 -0.25822 -0.21649 -0.20627 -0.20256 0.05273 0.05545 0.05642 0.07737 0.09416 0.10011 0.10269 0.10742 0.11268 0.11907 0.12090 0.12823 0.13088 0.13689 0.14347 0.14481 0.15145 0.15649 0.15826 0.16015 0.16982 0.17282 0.17698 0.18249 0.18696 0.18831 0.19117 0.19332 0.19437 0.19802 0.20770 0.21472 0.21557 0.21952 0.23213 0.23694 0.23737 0.24978 0.25556 0.26741 0.26940 0.28019 0.29059 0.29290 0.29631 0.30010 0.30953 0.31307 0.32239 0.33592 0.33926 0.35401 0.35499 0.37146 0.37885 0.38108 0.38941 0.39838 0.40421 0.41271 0.42181 0.43997 0.45333 0.47131 0.47317 0.47637 0.48933 0.49931 0.50457 0.54216 0.56525 0.59043 0.60027 0.60299 0.62978 0.71331 0.78268 0.83622 0.84279 0.85427 0.86395 0.87016 0.87198 0.90326 0.92183 0.93107 0.94632 0.95731 0.96653 0.97141 0.98479 1.00955 1.01215 1.02192 1.04329 1.05811 1.06237 1.07646 1.07812 1.08403 1.09901 1.12067 1.12338 1.12404 1.14198 1.14910 1.17872 1.19104 1.20498 1.21077 1.21262 1.22635 1.25193 1.25426 1.27153 1.31334 1.33730 1.35720 1.41929 1.49039 1.75595 1.76142 1.82976 22.44650 22.49186 22.51266 22.56812 22.59434 22.59721 22.62132 22.64597 22.65108 22.66998 22.67942 22.68620 41.53721 41.55336 41.57637 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O 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 -0.249877 -0.248694 -0.271310 0.336182 -0.406063 -0.392366 -0.471328 0.055659 -0.745563 -0.116916 -0.297982 -0.713198 -0.708121 -0.206535 -0.677668 0.190931 0.230628 0.233420 0.190217 0.222175 0.215146 0.189739 0.261032 0.205254 0.207443 0.210612 0.205722 0.198535 0.227644 0.204342 0.237100 0.237633 0.214281 0.202832 0.186018 0.184306 0.202430 0.227914 0.228429 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 O O O C C C C C C C C C C C C -0.249877 -0.248694 -0.271310 0.336182 0.015495 0.031271 -0.034007 0.245398 -0.071834 0.093696 0.106275 -0.044112 -0.053376 0.163788 -0.018895 0.00000 -7.84090856e-01 7.54811098e-02 -2.96109186e-01 1.81626275e+02 -5.45974296e-01 1.22527927e+02 -1.18998364e-02 5.62851194e-01 1.18193401e+02 -10.4676 -0.0010 -0.0008 -0.0004 6.8641 17.0882 33.4336 45.0516 49.5405 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 33.2545 44.8139 49.3856 72.5906 85.7438 113.2287 124.9330 153.2613 181.6997 191.0062 202.6366 212.4814 225.7569 233.1414 238.1999 258.8497 279.9198 322.1400 339.9269 357.8571 399.0332 408.8749 437.1389 467.8355 486.0231 537.1035 604.2954 660.1540 767.1555 790.6224 817.3057 828.0495 841.9006 858.6147 897.6235 914.2898 927.9439 930.1058 949.5754 958.5075 968.7815 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