Gaussian 09 GINC-KIMIK2075 CBGUSER 000194501 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 248.14679999999987 0 1 AuxInfo=1/0/N:17,15,13,9,7,6,14,16,10,8,11,19,12,18,4,5,2,3,1/CRV:9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:39OOO1OO1CCC3CC3C3C3CCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s8;s1;s10s11;s9;s11;s10;s14;s13;s2s3s12;s4s5s16;s6;s6;s7;s7;s9;s9;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32364.inp" -scrdir="/scratch/" chk=000194501.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000194501 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 9 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 11 18 38 18 19 39 19 7 8 20 21 9 22 23 10 13 24 25 12 15 12 14 18 17 26 27 16 28 29 30 31 32 19 33 34 35 36 37 1.4263 1.3801 1.379 0.997 1.2176 1.3777 0.9947 1.2072 1.5394 1.4757 1.1116 1.113 1.5334 1.1079 1.1068 1.374 1.5347 1.1118 1.106 1.4542 1.4745 1.3873 1.4799 1.4483 1.5269 1.1079 1.1065 1.5322 1.1225 1.1157 1.1055 1.0976 1.1015 1.5026 1.1143 1.115 1.0944 1.0944 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 18 19 7 7 7 8 8 20 6 6 6 9 9 22 1 1 6 7 7 7 13 13 24 8 8 12 1 1 12 10 10 11 9 9 9 17 17 26 11 11 11 16 16 28 10 10 10 30 30 31 14 14 14 19 19 33 13 13 13 35 35 36 2 2 3 4 4 5 1 2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 11 38 39 8 20 21 20 21 21 9 22 23 22 23 23 6 10 10 13 24 25 24 25 25 12 15 15 12 14 14 11 18 18 17 26 27 26 27 27 16 28 29 28 29 29 30 31 32 31 32 32 19 33 34 33 34 34 35 36 37 36 37 37 3 12 12 5 16 16 106.4079 111.4203 112.6485 111.9496 109.8816 109.8109 109.4201 109.858 105.7311 111.8801 109.6441 109.1953 109.9617 109.9701 106.0165 113.5775 109.8488 136.5574 111.7677 109.9503 110.1454 109.4301 109.9133 105.4392 106.4937 127.4808 126.0212 110.351 116.5225 133.1261 106.8939 129.1053 124.0008 111.1669 109.7925 110.2092 109.5051 109.9951 106.0408 112.0849 108.5561 110.7302 108.9347 110.0867 106.2488 111.1683 112.5401 111.1012 107.6397 106.147 107.9537 112.4103 109.4047 110.6908 109.1651 109.1679 105.7767 111.7884 111.4197 111.1063 107.7466 107.1229 107.4316 118.2871 113.6303 128.0826 119.7372 110.5163 129.728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 8 8 38 38 39 39 8 8 8 20 20 20 21 21 21 7 7 20 20 21 21 6 6 6 22 22 22 23 23 23 1 1 6 6 7 7 7 24 24 24 25 25 25 8 8 15 15 8 8 8 12 12 12 1 1 14 14 1 1 1 12 12 12 10 10 11 11 9 9 9 26 26 26 27 27 27 11 11 11 28 28 28 29 29 29 14 14 33 33 34 34 1 1 1 1 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 8 8 11 11 18 18 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 15 15 12 12 12 12 14 14 14 14 14 14 18 18 18 18 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 6 10 12 14 3 12 5 16 9 22 23 9 22 23 9 22 23 1 10 1 10 1 10 13 24 25 13 24 25 13 24 25 12 15 12 15 17 26 27 17 26 27 17 26 27 11 18 11 18 30 31 32 30 31 32 10 18 10 18 16 28 29 16 28 29 2 3 2 3 35 36 37 35 36 37 35 36 37 19 33 34 19 33 34 19 33 34 4 5 4 5 4 5 178.2311 -0.5488 0.7159 -179.084 -0.0381 -179.9956 -2.123 179.2947 71.4148 -50.8597 -166.6121 -166.7865 70.939 -44.8134 -50.8919 -173.1665 71.0811 -88.4953 89.8356 149.4416 -32.2275 33.7846 -147.8845 -175.0317 -53.2951 62.4793 -52.9388 68.7978 -175.4278 63.4407 -174.8227 -59.0483 0.18 -179.0933 -178.1936 2.533 178.0008 56.677 -59.7726 55.965 -65.3588 178.1916 -59.3776 179.2985 62.8489 0.2547 -179.6722 179.5418 -0.3851 -147.3864 -26.5525 94.6382 33.4751 154.309 -84.5004 -0.6123 179.3192 179.1423 -0.9261 81.8805 -157.7488 -41.4768 -97.8625 22.5082 138.7802 -2.9509 177.0967 177.1335 -2.8189 65.0747 -174.2996 -54.5404 -173.4333 -52.8076 66.9516 -57.2759 63.3498 -176.891 -76.0336 162.5162 46.3372 163.8159 42.3657 -73.8133 47.6849 -73.7653 170.0557 -60.5396 121.061 61.0473 -117.352 176.2328 -2.1666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60490 LenC2= 10743 LenP2D= 34369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.25D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00114 0.00190 0.00290 0.00338 0.00391 0.00433 0.00634 0.00952 0.01181 0.01524 0.01712 0.01757 0.01968 0.01980 0.02084 0.03128 0.03426 0.03586 0.03775 0.04004 0.04351 0.04389 0.04583 0.04720 0.04802 0.04827 0.04929 0.05369 0.05532 0.05679 0.05873 0.06021 0.06481 0.07375 0.07491 0.08289 0.08409 0.08521 0.09054 0.09385 0.09771 0.12194 0.12281 0.12645 0.12781 0.13060 0.13205 0.15311 0.15918 0.15979 0.16011 0.16035 0.16082 0.16132 0.16352 0.20919 0.21800 0.21860 0.22127 0.22337 0.23597 0.24597 0.24763 0.24926 0.25047 0.25154 0.25392 0.25708 0.26286 0.28296 0.28934 0.29104 0.29285 0.29605 0.29802 0.31434 0.31934 0.32051 0.32211 0.32217 0.32345 0.32394 0.32705 0.32839 0.32878 0.32984 0.33027 0.33081 0.33206 0.33519 0.33640 0.33916 0.33985 0.34357 0.34527 0.34789 0.36022 0.37828 0.38367 0.39580 0.42484 0.45469 0.48105 0.48466 0.48754 0.49039 0.51487 0.51780 0.92038 0.99234 RFO step: Lambda=-9.74275724D-09. 1 2 3 0.00276168 0.00000468 0.00000000 0.00000326 0.00000003 0.00000003 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 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 2.70331 2.63399 2.65900 1.88169 2.38553 2.65418 1.88222 2.36497 2.94680 2.83099 2.09076 2.09223 2.91892 2.09505 2.09663 2.61840 2.92067 2.09082 2.09865 2.76886 2.84593 2.64497 2.82620 2.76348 2.91919 2.09572 2.09678 2.95933 2.08449 2.08571 2.08737 2.08550 2.08528 2.86135 2.08658 2.08015 2.09341 2.08921 2.09118 1.88218 1.88233 1.90514 1.99282 1.90421 1.90306 1.89541 1.89912 1.86502 1.98585 1.90317 1.88667 1.90867 1.91225 1.86319 2.02601 1.90707 2.34951 1.97492 1.91298 1.90682 1.89742 1.90980 1.85827 1.85614 2.19734 2.22967 1.89815 2.04439 2.34023 1.88120 2.26950 2.13246 1.96058 1.90421 1.91374 1.90639 1.91815 1.85786 1.97316 1.90115 1.90674 1.86622 1.90900 1.90640 1.94091 1.93586 1.94020 1.88966 1.85647 1.89809 1.95326 1.88669 1.91248 1.90382 1.90175 1.90533 1.93523 1.94840 1.92545 1.87828 1.88962 1.88479 2.10459 1.97659 2.20200 2.12407 1.94122 2.21761 3.10178 -0.00822 0.00490 -3.10987 0.00852 -3.13269 -0.03403 3.08354 1.07630 -1.05939 -3.07869 -3.08278 1.06472 -0.95458 -1.05175 3.09575 1.07645 -1.51464 1.58505 2.63960 -0.54389 0.61557 -2.56792 3.10166 -1.06064 0.96935 -1.04887 1.07201 3.10199 0.98768 3.10856 -1.14464 0.00803 -3.14152 -3.09371 0.03993 3.09340 0.97685 -1.05158 0.96379 -1.15276 3.10200 -1.05913 3.10750 1.07908 -0.00501 3.12846 -3.13845 -0.00498 -2.05550 0.04848 2.16266 1.07644 -3.10277 -0.98859 -0.00001 -3.13425 3.10835 -0.02589 1.71147 -2.49977 -0.41858 -1.39476 0.67719 2.75838 0.08148 -3.05971 -3.06926 0.07274 1.05648 -3.13254 -1.03677 -3.11140 -1.01724 1.07853 -1.07922 1.01494 3.11071 -1.07727 3.10900 1.03430 3.11382 1.01690 -1.05779 1.05151 -1.04541 -3.12010 -1.23960 1.87638 0.84728 -2.31993 2.92581 -0.24140 -0.00002 -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 0.00000 0.00000 0.00001 -0.00001 0.00000 -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 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 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0.00031 0.00036 0.00036 -0.00004 0.00010 0.00005 0.00020 -0.00001 0.00004 0.00005 -0.00012 -0.00007 -0.00006 0.00000 -0.00013 0.00055 0.00042 0.00020 -0.00003 0.00001 -0.00037 -0.00061 -0.00057 -0.00061 -0.00053 -0.00045 -0.00037 0.00049 0.00058 0.00073 0.00042 0.00051 0.00065 0.00044 0.00054 0.00068 -0.00153 -0.00149 -0.00147 -0.00131 -0.00128 -0.00125 -0.00122 -0.00119 -0.00116 -0.00456 -0.00464 -0.00467 -0.00475 -0.00436 -0.00444 2.70328 2.63399 2.65904 1.88169 2.38557 2.65425 1.88220 2.36494 2.94684 2.83101 2.09076 2.09221 2.91886 2.09506 2.09663 2.61841 2.92070 2.09082 2.09866 2.76882 2.84592 2.64501 2.82615 2.76345 2.91921 2.09574 2.09678 2.95950 2.08449 2.08570 2.08736 2.08549 2.08530 2.86128 2.08652 2.08015 2.09339 2.08921 2.09115 1.88218 1.88227 1.90519 1.99275 1.90419 1.90313 1.89540 1.89915 1.86503 1.98583 1.90307 1.88672 1.90875 1.91226 1.86318 2.02617 1.90708 2.34935 1.97492 1.91313 1.90679 1.89737 1.90977 1.85822 1.85614 2.19732 2.22969 1.89814 2.04463 2.34000 1.88119 2.26947 2.13249 1.96052 1.90418 1.91378 1.90640 1.91820 1.85785 1.97334 1.90099 1.90691 1.86603 1.90896 1.90643 1.94090 1.93588 1.94023 1.88971 1.85641 1.89807 1.95304 1.88665 1.91229 1.90392 1.90201 1.90541 1.93522 1.94840 1.92539 1.87836 1.88947 1.88493 2.10457 1.97659 2.20202 2.12410 1.94104 2.21776 3.10182 -0.00829 0.00493 -3.11026 0.00840 -3.13274 -0.03363 3.08387 1.07695 -1.05874 -3.07799 -3.08221 1.06528 -0.95397 -1.05114 3.09636 1.07710 -1.51571 1.58414 2.63863 -0.54471 0.61457 -2.56877 3.10225 -1.06000 0.96999 -1.04838 1.07256 3.10254 0.98821 3.10915 -1.14405 0.00809 -3.14155 -3.09378 0.03976 3.09377 0.97727 -1.05116 0.96400 -1.15250 3.10225 -1.05882 3.10787 1.07944 -0.00505 3.12856 -3.13840 -0.00478 -2.05550 0.04853 2.16271 1.07632 -3.10283 -0.98865 0.00000 -3.13438 3.10890 -0.02547 1.71167 -2.49980 -0.41857 -1.39513 0.67658 2.75781 0.08086 -3.06024 -3.06971 0.07237 1.05697 -3.13196 -1.03604 -3.11098 -1.01673 1.07919 -1.07878 1.01547 3.11139 -1.07880 3.10750 1.03284 3.11251 1.01562 -1.05904 1.05029 -1.04659 -3.12126 -1.24415 1.87174 0.84261 -2.32468 2.92145 -0.24583 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.022073 0.002762 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -5.954156e-08 Optimization completed on the basis of negligible forces. -- 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 4 4 5 6 6 6 6 7 7 7 8 9 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 11 18 38 18 19 39 19 7 8 20 21 9 22 23 10 13 24 25 12 15 12 14 18 17 26 27 16 28 29 30 31 32 19 33 34 35 36 37 1.4305 1.3938 1.4071 0.9957 1.2624 1.4045 0.996 1.2515 1.5594 1.4981 1.1064 1.1072 1.5446 1.1087 1.1095 1.3856 1.5456 1.1064 1.1106 1.4652 1.506 1.3997 1.4956 1.4624 1.5448 1.109 1.1096 1.566 1.1031 1.1037 1.1046 1.1036 1.1035 1.5142 1.1042 1.1008 1.1078 1.1056 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 18 19 7 7 7 8 8 20 6 6 6 9 9 22 1 1 6 7 7 7 13 13 24 8 8 12 1 1 12 10 10 11 9 9 9 17 17 26 11 11 11 16 16 28 10 10 10 30 30 31 14 14 14 19 19 33 13 13 13 35 35 36 2 2 3 4 4 5 1 2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 11 38 39 8 20 21 20 21 21 9 22 23 22 23 23 6 10 10 13 24 25 24 25 25 12 15 15 12 14 14 11 18 18 17 26 27 26 27 27 16 28 29 28 29 29 30 31 32 31 32 32 19 33 34 33 34 34 35 36 37 36 37 37 3 12 12 5 16 16 107.8412 107.8494 109.1565 114.1802 109.1033 109.0375 108.5991 108.8116 106.8576 113.7811 109.0437 108.0984 109.3587 109.5638 106.7529 116.0818 109.2671 134.6171 113.1543 109.6056 109.2529 108.7141 109.4234 106.4712 106.3488 125.8985 127.7509 108.7558 117.1349 134.0852 107.7849 130.0327 122.1808 112.3329 109.1032 109.649 109.2282 109.902 106.4474 113.0538 108.9279 109.2483 106.9263 109.3777 109.2286 111.2062 110.9167 111.1651 108.2698 106.3677 108.7526 111.9138 108.0993 109.5769 109.0808 108.9622 109.1672 110.8805 111.6351 110.3201 107.6177 108.2674 107.9903 120.5842 113.2503 126.1655 121.7002 111.2236 127.0597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 8 8 38 38 39 39 8 8 8 20 20 20 21 21 21 7 7 20 20 21 21 6 6 6 22 22 22 23 23 23 1 1 6 6 7 7 7 24 24 24 25 25 25 8 8 15 15 8 8 8 12 12 12 1 1 14 14 1 1 1 12 12 12 10 10 11 11 9 9 9 26 26 26 27 27 27 11 11 11 28 28 28 29 29 29 14 14 33 33 34 1 1 1 1 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 8 8 11 11 18 18 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 15 15 12 12 12 12 14 14 14 14 14 14 18 18 18 18 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 19 19 19 19 19 6 10 12 14 3 12 5 16 9 22 23 9 22 23 9 22 23 1 10 1 10 1 10 13 24 25 13 24 25 13 24 25 12 15 12 15 17 26 27 17 26 27 17 26 27 11 18 11 18 30 31 32 30 31 32 10 18 10 18 16 28 29 16 28 29 2 3 2 3 35 36 37 35 36 37 35 36 37 19 33 34 19 33 34 19 33 34 4 5 4 5 4 177.719 -0.4712 0.2807 -178.1825 0.4882 -179.49 -1.9498 176.6736 61.6672 -60.6983 -176.3957 -176.6305 61.004 -54.6934 -60.2609 177.3736 61.6762 -86.7827 90.8169 151.2378 -31.1625 35.2694 -147.131 177.7122 -60.7702 55.5394 -60.096 61.4215 177.7312 56.5897 178.1072 -65.5832 0.4598 -179.9961 -177.2564 2.2877 177.239 55.9694 -60.251 55.2212 -66.0484 177.7313 -60.6835 178.0469 61.8265 -0.2869 179.2475 -179.8199 -0.2854 -117.7713 2.7778 123.9113 61.6755 -177.7754 -56.6419 -0.0003 -179.5792 178.0955 -1.4834 98.06 -143.226 -23.9826 -79.9139 38.8001 158.0435 4.6683 -175.3085 -175.8555 4.1677 60.532 -179.4814 -59.4026 -178.27 -58.2835 61.7953 -61.8349 58.1516 178.2305 -61.723 178.1325 59.2613 178.4086 58.2641 -60.6071 60.2471 -59.8975 -178.7687 -71.0236 107.5086 48.5458 -132.9219 167.6368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 248.14679999999987 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2.600015 1.544625 3.138307 0.000000 2.296606 2.966830 3.807546 5.626991 4.725221 2.660835 3.564927 1.385596 4.213200 0.000000 1.393845 3.710165 2.958481 3.771521 3.550035 3.670153 4.478454 2.282768 4.359129 2.314889 0.000000 2.270775 2.396441 2.431232 4.989393 4.218413 3.772653 4.614009 2.282470 4.853848 1.465215 1.399659 0.000000 4.730956 7.968768 8.045195 5.094440 4.256942 3.980315 2.579150 4.580942 1.545552 5.503129 5.705053 6.134273 0.000000 2.465971 4.608070 3.062478 3.063444 3.481357 4.941457 5.636172 3.683768 5.183619 3.799399 1.495563 2.666168 6.421573 0.000000 3.757398 2.948161 4.588203 7.042999 5.877179 3.324712 4.070013 2.575850 5.059061 1.506001 3.780349 2.667735 6.165938 5.236160 0.000000 3.413006 5.133831 3.391719 2.409388 2.478487 5.734344 6.053018 4.544450 5.313672 4.605995 2.554092 3.475923 6.257418 1.566012 5.955318 0.000000 5.309849 8.690471 8.387552 4.501680 3.902232 5.166990 3.952181 5.529327 2.567000 6.439996 6.133134 6.775966 1.544767 6.512547 7.290173 6.062149 0.000000 3.666107 1.407080 1.262370 5.788190 4.874814 5.187177 5.966374 3.716933 6.179742 2.653647 2.505557 1.462370 7.350905 3.223295 3.328631 3.783101 7.901365 0.000000 3.358131 5.931973 4.591944 1.404529 1.251490 5.322099 5.288049 4.428292 4.265320 4.795805 3.068602 4.048165 4.994839 2.552449 6.129941 1.514163 4.618076 4.692908 0.000000 3.355968 5.698823 6.622730 6.699735 6.163274 1.106383 2.187467 2.127359 3.537630 2.877197 4.383737 4.202069 4.761805 5.750600 3.059405 6.632705 6.077794 5.510360 6.332084 0.000000 2.592470 6.361238 6.673028 5.513323 5.535126 1.107158 2.187183 2.130672 2.845067 3.436096 3.924931 4.328640 4.266933 4.994557 4.261711 5.905504 5.305768 5.777767 5.480627 1.777732 0.000000 3.792478 5.988805 6.763575 6.049430 4.875212 2.188368 1.108653 2.826496 2.179512 3.420295 4.693092 4.542620 2.825071 5.939112 3.616101 6.227126 4.240343 5.748650 5.507885 2.518348 3.097365 0.000000 4.277478 7.362099 7.992734 6.436423 5.824196 2.176590 1.109487 3.492195 2.182783 4.508214 5.500351 5.643942 2.801105 6.637476 4.839643 7.094055 4.255040 7.006393 6.270167 2.462939 2.508236 1.780218 0.000000 2.682432 6.118380 5.969676 3.588050 2.747523 2.854028 2.181033 2.819805 1.106415 3.717447 3.545160 4.088248 2.170299 4.288458 4.729440 4.276651 2.760340 5.330061 3.244373 3.862723 3.215403 2.520153 3.096691 0.000000 3.268839 7.431110 7.286208 4.161196 4.182744 2.809287 2.179557 3.439582 1.110558 4.698439 4.502234 5.237836 2.182580 5.151492 5.693641 5.412708 2.816460 6.623192 4.375093 3.801735 2.602585 3.094446 2.548541 1.776027 0.000000 5.092670 7.685221 7.954641 5.637396 4.344984 4.263721 2.789068 4.748433 2.177277 5.433174 5.913299 6.116006 1.109008 6.733975 5.889681 6.477736 2.178210 7.215344 5.277634 4.912717 4.794461 2.579350 3.089424 2.535362 3.094734 0.000000 5.432415 8.788793 8.989894 5.981409 5.341168 4.271888 2.831410 5.166535 2.184758 6.174246 6.536306 6.952457 1.109567 7.305008 6.728547 7.258195 2.187326 8.230300 6.010722 4.914134 4.437785 3.190317 2.598595 3.089963 2.527886 1.777033 0.000000 3.300971 4.393031 2.562144 4.007489 4.395951 5.713823 6.547575 4.366199 6.221493 4.223668 2.126902 2.908128 7.482792 1.103065 5.544839 2.162172 7.601656 3.022977 3.473361 6.403958 5.781488 6.794722 7.550630 5.330640 6.204358 7.746005 8.365104 0.000000 2.547197 5.571381 4.114040 2.769787 3.869388 4.968247 5.694544 3.934479 5.137328 4.373973 2.131480 3.473736 6.407267 1.103709 5.864238 2.194887 6.420211 4.220878 2.800417 5.837676 4.778404 6.189018 6.598086 4.375389 4.869405 6.891963 7.202893 1.799122 0.000000 4.355523 2.803642 4.582778 7.245232 5.760672 4.043128 4.447534 3.284045 5.318866 2.166017 4.220197 3.020785 6.225184 5.594935 1.104589 6.052867 7.298266 3.381430 6.184791 3.874752 5.063545 3.760167 5.255543 4.900440 6.105571 5.770195 6.861069 5.904533 6.347136 0.000000 4.095694 4.044155 5.644308 7.477059 6.363083 2.924988 3.597866 2.714487 4.840645 2.161640 4.454396 3.551772 5.884946 5.947913 1.103599 6.693817 7.165924 4.390809 6.683179 2.370018 3.895802 3.138180 4.168508 4.755617 5.471562 5.617285 6.283629 6.364200 6.440074 1.789513 0.000000 4.369652 2.661752 4.556313 7.748640 6.708529 4.120706 5.060319 3.314950 6.069051 2.164661 4.208184 2.989692 7.236670 5.588509 1.103484 6.447893 8.343738 3.323673 6.836366 3.728190 4.930478 4.678189 5.775784 5.722774 6.619517 6.989663 7.781622 5.695071 6.237642 1.767700 1.794049 0.000000 4.322025 5.970781 3.975604 2.583708 3.227856 6.706837 7.043139 5.548476 6.208177 5.641227 3.479336 4.446530 7.097015 2.178521 7.002360 1.104169 6.727889 4.602598 2.145919 7.623842 6.771473 7.277299 8.053110 5.203492 6.191718 7.382623 8.083820 2.454326 2.503234 7.115580 7.756984 7.432214 0.000000 3.864186 4.496767 2.746079 3.335645 2.637852 6.034649 6.309965 4.742123 5.702175 4.500547 2.804161 3.285719 6.571145 2.195287 5.681237 1.100767 6.461216 3.243977 2.141862 6.842026 6.385227 6.293021 7.397649 4.615113 5.992214 6.608335 7.618568 2.490876 3.100607 5.607675 6.521995 6.137156 1.796940 0.000000 5.356602 9.177734 8.718437 4.272464 4.273563 5.328475 4.288734 5.752316 2.836276 6.810250 6.268513 7.091620 2.198489 6.510100 7.788602 6.157347 1.107786 8.283519 4.719525 6.290550 5.235123 4.817216 4.503780 3.119281 2.632770 3.105918 2.551530 7.611492 6.231873 7.928778 7.654696 8.798570 6.715022 6.726183 0.000000 6.387540 9.555328 9.303502 5.414054 4.700130 6.111089 4.777213 6.533587 3.533856 7.386058 7.175357 7.753297 2.206335 7.543835 8.130258 6.984841 1.105564 8.825141 5.513203 6.951942 6.290079 4.940773 4.945655 3.781935 3.831238 2.528336 2.538190 8.623416 7.480335 8.049705 7.963912 9.207777 7.614398 7.319426 1.786289 0.000000 4.997191 8.103341 7.627537 3.779042 2.923826 5.305217 4.244083 5.360976 2.818228 6.124104 5.599884 6.253202 2.190465 5.851206 7.051878 5.205353 1.106604 7.254719 3.735119 6.271312 5.528638 4.415029 4.790254 2.554723 3.177005 2.531794 3.106579 6.913659 5.863037 6.979918 7.093782 8.082144 5.846799 5.542823 1.794511 1.789571 0.000000 5.509670 0.995746 2.358703 7.645726 6.476544 6.613822 7.349942 5.259385 7.763165 3.953265 4.446677 3.239232 8.822020 5.125228 3.893484 5.526100 9.468643 1.957115 6.455608 6.692796 7.334370 6.919627 8.334474 6.963709 8.334492 8.504260 9.678845 4.749610 6.135932 3.637520 4.976625 3.517469 6.251573 4.774944 9.973164 10.309080 8.814150 0.000000 4.091556 7.664702 6.455369 0.996027 2.392456 5.605172 5.328503 5.183202 3.962072 5.971172 4.385730 5.540096 4.432812 3.917896 7.323223 3.274936 3.654526 6.446379 1.970508 6.706565 5.483280 5.814349 6.077651 3.294527 3.703256 5.047354 5.278816 4.921331 3.606317 7.496364 7.639719 8.124927 3.528080 4.087791 3.357250 4.523824 2.989135 8.284046 0.000000 0.4374772 0.2790756 0.1974699 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= 225 225 225 225 225 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60490 LenC2= 10737 LenP2D= 34215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.00D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 224 224 224 224 224 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -919.969525860762 -920.137274670445 -0.167748809683 -920.283837502955 -0.146562832510 -919.201145028123 1.082692474832 -920.351870614841 -1.150725586718 -920.456920179244 -0.105049564402 -920.463547863151 -0.006627683907 -920.463898862585 -0.000350999434 -920.463986512487 -0.000087649903 -920.464001930638 -0.000015418151 -920.463976792689 0.000025137950 -920.463976478219 0.000000314469 -920.463977235454 -0.000000757234 -920.463977319938 -0.000000084484 -920.463977346630 -0.000000026692 -920.463977347695 -0.000000001065 -920.463977347800 -0.000000000105 -920.463977347803 -0.000000000003 -920.463977348 18 9.169930017414e+02 -5.183310472708e+03 1.830207580084e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.66695824e-01 4.48178364e-01 3.58856083e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002809425 0.002926342 -0.002114190 0.008446080 0.028134041 -0.011255558 0.022213554 -0.065637592 0.002405107 0.003613862 -0.012732279 0.027313559 -0.042674057 0.026677860 -0.046835812 -0.000065731 0.017245444 0.008675648 -0.005119858 0.003469983 0.000737167 -0.004193226 -0.003033541 0.008729756 0.003791832 -0.000938165 -0.005242792 -0.001197281 -0.007032957 -0.000159962 0.006368622 -0.013234552 0.006486140 -0.007292495 0.004271274 0.002267515 -0.000439973 -0.000574089 -0.000230219 0.022020827 -0.009382295 0.014817383 0.006154778 0.016388154 -0.010831029 0.005408390 -0.010113891 -0.019725705 0.000874755 -0.006884845 -0.005734082 -0.012872345 0.033358939 -0.000497902 0.030175322 -0.021271702 0.025087310 0.000018279 -0.002258107 -0.001550070 0.001341389 0.000179530 -0.003912700 0.000681134 -0.000689494 -0.000216594 -0.001732125 0.000521369 0.000865448 -0.003564018 0.003393915 -0.001117950 -0.001765711 0.000966897 0.002487115 0.001708425 0.000014907 -0.000086358 -0.000976253 0.002146284 0.000858428 -0.010935955 0.004895314 -0.001758417 -0.000438447 0.002257571 -0.006807696 -0.002084629 0.000464893 0.003387739 -0.004048260 0.002899396 0.001778536 0.002541738 0.002464729 0.001638996 -0.003797593 0.004236696 0.002947490 -0.002887795 -0.001177707 0.007095672 -0.004591008 -0.000559962 0.006933392 -0.006062950 0.000058793 -0.005611859 0.001286224 0.000340243 0.000103471 -0.003983311 -0.003656332 0.003339875 0.001268389 0.001864937 -0.004266853 0.065637592 0.012449611 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -920.481373515483 -920.481395435867 -0.000021920384 -920.481683676289 -0.000288240421 -920.481671534371 0.000012141918 -920.481684935052 -0.000013400681 -920.481685406048 -0.000000470996 -920.481685485037 -0.000000078989 -920.481685487289 -0.000000002252 -920.481685487673 -0.000000000384 -920.481685487710 -0.000000000037 -920.481685487739 -0.000000000029 -920.481685488 11 9.161012043449e+02 -5.160838191172e+03 1.819452986048e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.832842 -18.811405 -18.808969 -18.769244 -18.761826 -10.039932 -10.039604 -9.975467 -9.956803 -9.925982 -9.923769 -9.921948 -9.921425 -9.911037 -9.894772 -9.894167 -9.884312 -9.880758 -9.875042 -1.023041 -1.016914 -1.012560 -0.936647 -0.930272 -0.757440 -0.753542 -0.727736 -0.701265 -0.672741 -0.646079 -0.627620 -0.611945 -0.588441 -0.551687 -0.541826 -0.528662 -0.508218 -0.480609 -0.465385 -0.447501 -0.429512 -0.424754 -0.417939 -0.410879 -0.405963 -0.401560 -0.393124 -0.384599 -0.380853 -0.370182 -0.366725 -0.361314 -0.357108 -0.355287 -0.347565 -0.340202 -0.336682 -0.331908 -0.327871 -0.325987 -0.312676 -0.308342 -0.292491 -0.280681 -0.277462 -0.275411 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0.942178 0.975611 0.988826 0.997317 1.012039 1.024984 1.035710 1.039327 1.079118 1.081869 1.086934 1.091494 1.098240 1.117556 1.119718 1.136490 1.145387 1.153820 1.158621 1.190636 1.201498 1.230033 1.249758 1.275872 1.291041 1.320683 1.334957 1.379197 1.404469 1.466459 1.620425 1.638967 1.683503 1.735998 1.781553 22.323802 22.424889 22.487619 22.534467 22.545637 22.599057 22.614287 22.621562 22.643722 22.653620 22.671590 22.679537 22.690668 22.790910 41.456491 41.467698 41.518972 41.544829 41.554286 29.115102 29.116259 29.116084 29.116902 29.117248 15.956271 15.957586 15.954467 15.955068 15.952309 15.956609 15.954168 15.955866 15.956820 15.958246 15.956023 15.958900 15.957744 15.957592 2.472365 2.512518 2.506503 2.860650 2.842365 1.759851 1.509258 1.391913 1.493668 1.501328 1.575177 1.566002 1.665744 1.716897 1.693103 1.547713 1.690108 1.281498 1.552862 1.602044 1.486820 1.353991 1.598616 1.361401 1.991026 1.786094 1.471534 1.352328 1.522272 1.223860 1.426532 1.535113 1.105775 1.444746 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2.675088 2.640072 2.709205 2.734524 2.597809 2.663147 2.855004 2.899598 2.774187 2.840312 2.908018 3.012114 3.060127 2.894573 2.945762 2.880356 2.931450 2.801345 2.993795 2.824346 2.872235 2.663994 2.918053 2.676631 2.748135 2.786507 2.823471 2.765897 2.654320 2.640522 2.710169 2.774516 2.602901 2.843706 2.768884 2.721277 3.057317 2.830793 2.879651 2.924195 3.033557 2.840385 4.874856 4.812694 5.142384 5.223233 5.416752 57.410241 57.405142 57.415010 57.411382 57.407554 57.407712 57.404588 57.397731 57.388546 57.385108 57.379552 57.384970 57.384591 57.392605 105.853016 105.852576 105.843925 105.842360 105.840881 9.161012043449D+02 PT7901.800S 2017-10-21T01:00:27.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.251607 -0.444454 -0.245247 -0.418521 -0.205730 -0.575621 -0.371655 0.254780 -0.355041 0.160360 0.299558 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22.42489 22.48762 22.53447 22.54564 22.59906 22.61429 22.62156 22.64372 22.65362 22.67159 22.67954 22.69067 22.79091 41.45649 41.46770 41.51897 41.54483 41.55429 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83284 -18.81140 -18.80897 -18.76924 -18.76183 -10.03993 -10.03960 -9.97547 -9.95680 -9.92598 -9.92377 -9.92195 -9.92142 -9.91104 -9.89477 -9.89417 -9.88431 -9.88076 -9.87504 -1.02304 -1.01691 -1.01256 -0.93665 -0.93027 -0.75744 -0.75354 -0.72774 -0.70127 -0.67274 -0.64608 -0.62762 -0.61194 -0.58844 -0.55169 -0.54183 -0.52866 -0.50822 -0.48061 -0.46538 -0.44750 -0.42951 -0.42475 -0.41794 -0.41088 -0.40596 -0.40156 -0.39312 -0.38460 -0.38085 -0.37018 -0.36672 -0.36131 -0.35711 -0.35529 -0.34757 -0.34020 -0.33668 -0.33191 -0.32787 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6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13241 0.85922 0.95721 0.90378 1.16577 1.04255 1.20846 0.34708 0.21917 0.42257 1.13237 0.85935 0.95317 0.89927 1.07832 1.17393 1.18964 0.30864 0.40290 0.43423 1.13252 0.85918 0.97170 0.86684 1.20573 1.06327 1.10831 0.40862 0.24601 0.41166 1.13238 0.85937 0.95504 0.88824 1.01512 1.24151 1.18484 0.22666 0.49146 0.42107 1.13255 0.85913 0.97685 0.85803 1.27638 1.02227 1.07366 0.41425 0.34381 0.28555 1.17423 0.81419 0.72033 0.67896 0.87002 0.90772 0.90927 0.12652 0.18818 0.17517 1.17433 0.81420 0.72553 0.62696 0.86859 0.88619 0.88967 0.09490 0.12987 0.14590 1.17446 0.81386 0.76556 0.38051 0.93268 0.72202 0.86218 0.00695 -0.03432 0.13443 1.17429 0.81422 0.72364 0.62372 0.88564 0.87588 0.89710 0.10466 0.10608 0.14472 1.17433 0.81388 0.74452 0.43423 0.87284 0.89020 0.83731 0.02476 -0.07310 0.12578 1.17445 0.81381 0.77043 0.37459 0.77300 0.90835 0.82981 0.06742 -0.13437 0.13068 1.17422 0.81394 0.74074 0.46726 0.88134 0.90093 0.87153 0.07581 -0.07476 0.17854 1.17431 0.81428 0.72428 0.60809 0.87914 0.87173 0.89830 0.11484 0.09998 0.16149 1.17422 0.81422 0.72248 0.68666 0.95738 0.84172 0.89264 0.21137 0.09421 0.13162 1.17417 0.81431 0.72333 0.71769 0.93605 0.87718 0.92344 0.21300 0.18052 0.22069 1.17425 0.81417 0.72913 0.65636 0.85091 0.91502 0.91756 0.08199 0.16925 0.15865 1.17426 0.81435 0.72364 0.69316 0.91334 0.87453 0.91193 0.22348 0.16284 0.22455 1.17462 0.81372 0.79907 0.27769 0.85644 0.82002 0.76715 0.15586 0.08746 0.17001 1.17472 0.81387 0.81350 0.25212 0.89464 0.73073 0.78333 0.09935 0.14742 0.08822 0.51105 0.26664 0.50923 0.26464 0.51299 0.28455 0.51389 0.28949 0.51385 0.25070 0.51319 0.30860 0.51370 0.28910 0.51430 0.29847 0.50525 0.23213 0.50771 0.23969 0.50708 0.24883 0.51186 0.27459 0.50709 0.24576 0.50741 0.25239 0.50594 0.22196 0.51130 0.29150 0.51150 0.27185 0.50888 0.25629 0.47273 0.14511 0.47278 0.14569 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.258233 -0.431844 -0.273851 -0.415700 -0.242487 -0.564602 -0.356153 0.241675 -0.349947 0.155242 0.291832 -0.029567 -0.346432 -0.526518 -0.780361 -0.467291 -0.716086 0.077965 0.202084 0.222309 0.226130 0.202456 0.196621 0.235456 0.178211 0.197195 0.187229 0.262610 0.252607 0.244094 0.213556 0.247149 0.240194 0.272095 0.197208 0.216644 0.234825 0.382159 0.381527 0.00000 -1.16436499e-01 6.16253772e-01 4.40539705e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2960 1.5664 1.1197 1.9480 -107.0997 -107.2360 -115.7825 2.7457 -5.5557 -2.7569 2.9397 2.8034 -5.7431 2.7457 -5.5557 -2.7569 54.2232 -12.2931 8.8149 3.0493 7.7797 -10.9913 28.9465 3.8118 9.2991 -7.3091 -3996.0709 -2517.8278 -628.4266 205.9824 -170.7711 34.6785 7.2608 -54.4464 -37.5948 -1162.4224 -757.5297 -556.3744 -45.6012 2.3504 -1.8965 0 -920.4816855 5.246E-9 6.129E-6 2.1855947,2.0842613,-4.269856,2.041363,-4.1305446,-2.0497071 C01 [X(C14H20O5)] -0.1164365 0.6162538 0.4405397 @ 0.000014173 0.000015599 -0.000002655 0.000001750 0.000005848 -0.000005456 0.000002132 -0.000001342 -0.000002157 -0.000000746 -0.000006792 -0.000011513 0.000000631 0.000008242 -0.000000706 0.000002345 0.000008878 -0.000000899 -0.000002076 0.000001029 -0.000003799 0.000000143 -0.000016107 0.000006449 0.000002430 0.000002528 0.000002764 -0.000001885 0.000007930 -0.000010778 -0.000011077 -0.000010752 -0.000003094 -0.000003431 -0.000004170 0.000002523 0.000004520 0.000003794 -0.000000789 0.000006479 0.000022234 -0.000002634 -0.000005109 -0.000001502 0.000008662 -0.000013010 -0.000028505 -0.000016867 -0.000002510 0.000001857 0.000005785 0.000000449 -0.000007419 0.000004551 0.000000089 0.000009064 0.000013589 -0.000000001 -0.000003640 0.000003728 -0.000002448 -0.000005705 0.000002111 -0.000000674 0.000000224 0.000000117 0.000003485 0.000000499 0.000003951 0.000003956 -0.000001579 0.000000617 -0.000000786 -0.000001004 0.000000814 -0.000000741 0.000002131 0.000002718 -0.000001231 -0.000001834 0.000002609 0.000000542 -0.000003795 -0.000003995 0.000001929 -0.000002898 0.000000613 0.000000883 -0.000002454 -0.000001390 -0.000000867 0.000000309 -0.000000660 0.000000668 0.000002549 0.000002775 -0.000000186 0.000007714 0.000006962 0.000004244 -0.000000097 -0.000003463 -0.000001009 0.000001191 0.000002917 -0.000000785 0.000000388 0.000000853 0.000001928 -0.000000984 -0.000003589 -0.000002145 -0.000000860 -0.000001441 -0.000002061 -0.000000569 0.000000781 248.14679999999987 AuxInfo=1/0/N:17,15,13,9,7,6,14,16,10,8,11,19,12,18,4,5,2,3,1/CRV:9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:39OOO1OO1CCC3CC3C3C3CCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s8;s1;s10s11;s9;s11;s10;s14;s13;s2s3s12;s4s5s16;s6;s6;s7;s7;s9;s9;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000194501 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H20O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.14679999999987 0 1 AuxInfo=1/0/N:17,15,13,9,7,6,14,16,10,8,11,19,12,18,4,5,2,3,1/CRV:9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:39OOO1OO1CCC3CC3C3C3CCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s8;s1;s10s11;s9;s11;s10;s14;s13;s2s3s12;s4s5s16;s6;s6;s7;s7;s9;s9;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1043.inp" -scrdir="/scratch/" chk=000194501-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000194501 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000025 0.117808 0.027509 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.374715e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1504.8023117871 230 536 230 72 72 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 0 248.14679999999987 AuxInfo=1/0/N:17,15,13,9,7,6,14,16,10,8,11,19,12,18,4,5,2,3,1/CRV:9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:39OOO1OO1CCC3CC3C3C3CCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s8;s1;s10s11;s9;s11;s10;s14;s13;s2s3s12;s4s5s16;s6;s6;s7;s7;s9;s9;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.647711 0.000000 4.311778 2.319695 0.000000 3.732375 7.079333 5.679100 0.000000 3.688387 5.925282 4.952728 2.320828 0.000000 2.484980 5.625517 6.189140 5.623138 5.187273 0.000000 3.334492 6.390060 6.922896 5.592475 4.843124 1.559379 0.000000 1.430531 4.292218 4.693414 4.967403 4.420558 1.498096 2.567045 0.000000 3.258158 6.865251 6.917703 4.391666 3.796543 2.600015 1.544624 3.138307 0.000000 2.296606 2.966829 3.807546 5.626991 4.725221 2.660835 3.564927 1.385596 4.213200 0.000000 1.393846 3.710165 2.958481 3.771521 3.550035 3.670152 4.478454 2.282769 4.359129 2.314889 0.000000 2.270775 2.396441 2.431231 4.989393 4.218413 3.772653 4.614010 2.282471 4.853848 1.465215 1.399659 0.000000 4.730956 7.968768 8.045195 5.094440 4.256942 3.980316 2.579150 4.580943 1.545553 5.503130 5.705053 6.134274 0.000000 2.465971 4.608070 3.062478 3.063444 3.481358 4.941457 5.636172 3.683768 5.183619 3.799398 1.495562 2.666168 6.421573 0.000000 3.757398 2.948160 4.588203 7.042999 5.877179 3.324712 4.070013 2.575850 5.059061 1.506001 3.780349 2.667735 6.165939 5.236160 0.000000 3.413006 5.133831 3.391719 2.409388 2.478488 5.734344 6.053018 4.544450 5.313672 4.605995 2.554092 3.475922 6.257419 1.566012 5.955318 0.000000 5.309849 8.690471 8.387553 4.501680 3.902232 5.166990 3.952181 5.529327 2.567000 6.439996 6.133135 6.775967 1.544766 6.512548 7.290173 6.062150 0.000000 3.666107 1.407080 1.262370 5.788190 4.874815 5.187177 5.966373 3.716932 6.179742 2.653646 2.505557 1.462370 7.350906 3.223295 3.328630 3.783101 7.901365 0.000000 3.358131 5.931973 4.591945 1.404530 1.251490 5.322099 5.288049 4.428292 4.265320 4.795804 3.068602 4.048164 4.994839 2.552449 6.129941 1.514163 4.618077 4.692907 0.000000 3.355968 5.698823 6.622731 6.699736 6.163274 1.106383 2.187468 2.127360 3.537630 2.877198 4.383738 4.202070 4.761806 5.750601 3.059406 6.632705 6.077794 5.510360 6.332084 0.000000 2.592470 6.361237 6.673028 5.513323 5.535126 1.107158 2.187184 2.130672 2.845066 3.436096 3.924931 4.328640 4.266934 4.994556 4.261711 5.905504 5.305768 5.777766 5.480627 1.777731 0.000000 3.792478 5.988805 6.763575 6.049431 4.875212 2.188368 1.108653 2.826496 2.179512 3.420295 4.693092 4.542620 2.825072 5.939112 3.616102 6.227127 4.240343 5.748650 5.507885 2.518348 3.097364 0.000000 4.277478 7.362099 7.992734 6.436423 5.824197 2.176589 1.109487 3.492194 2.182783 4.508214 5.500351 5.643942 2.801107 6.637476 4.839643 7.094055 4.255040 7.006392 6.270168 2.462939 2.508235 1.780218 0.000000 2.682432 6.118380 5.969676 3.588050 2.747523 2.854028 2.181033 2.819806 1.106415 3.717448 3.545160 4.088248 2.170299 4.288458 4.729440 4.276651 2.760340 5.330060 3.244373 3.862723 3.215403 2.520154 3.096692 0.000000 3.268840 7.431110 7.286209 4.161196 4.182744 2.809288 2.179557 3.439582 1.110559 4.698439 4.502235 5.237837 2.182580 5.151492 5.693642 5.412709 2.816460 6.623193 4.375094 3.801736 2.602586 3.094447 2.548541 1.776027 0.000000 5.092670 7.685220 7.954641 5.637396 4.344984 4.263722 2.789068 4.748433 2.177277 5.433174 5.913300 6.116007 1.109008 6.733975 5.889682 6.477736 2.178209 7.215344 5.277634 4.912718 4.794461 2.579351 3.089425 2.535362 3.094734 0.000000 5.432414 8.788792 8.989894 5.981408 5.341168 4.271887 2.831409 5.166534 2.184757 6.174246 6.536306 6.952457 1.109567 7.305008 6.728547 7.258195 2.187326 8.230299 6.010722 4.914133 4.437785 3.190316 2.598595 3.089963 2.527885 1.777033 0.000000 3.300972 4.393032 2.562145 4.007489 4.395952 5.713823 6.547576 4.366200 6.221493 4.223668 2.126903 2.908128 7.482792 1.103065 5.544840 2.162172 7.601656 3.022977 3.473361 6.403959 5.781488 6.794723 7.550631 5.330640 6.204358 7.746006 8.365104 0.000000 2.547197 5.571381 4.114040 2.769787 3.869388 4.968247 5.694543 3.934479 5.137327 4.373972 2.131480 3.473736 6.407267 1.103708 5.864238 2.194886 6.420211 4.220877 2.800417 5.837676 4.778404 6.189018 6.598086 4.375388 4.869405 6.891962 7.202893 1.799122 0.000000 4.355523 2.803642 4.582778 7.245233 5.760672 4.043128 4.447534 3.284044 5.318866 2.166017 4.220197 3.020786 6.225185 5.594935 1.104589 6.052867 7.298266 3.381431 6.184791 3.874753 5.063545 3.760166 5.255543 4.900441 6.105571 5.770195 6.861068 5.904534 6.347136 0.000000 4.095694 4.044155 5.644308 7.477059 6.363082 2.924988 3.597866 2.714486 4.840645 2.161640 4.454396 3.551773 5.884947 5.947912 1.103599 6.693817 7.165924 4.390808 6.683179 2.370018 3.895802 3.138179 4.168508 4.755617 5.471562 5.617286 6.283629 6.364200 6.440074 1.789513 0.000000 4.369652 2.661751 4.556312 7.748639 6.708529 4.120706 5.060319 3.314950 6.069051 2.164661 4.208184 2.989692 7.236671 5.588508 1.103483 6.447892 8.343738 3.323672 6.836365 3.728191 4.930477 4.678189 5.775784 5.722774 6.619517 6.989663 7.781621 5.695071 6.237642 1.767700 1.794049 0.000000 4.322025 5.970781 3.975605 2.583708 3.227856 6.706837 7.043138 5.548476 6.208177 5.641227 3.479336 4.446530 7.097015 2.178521 7.002360 1.104169 6.727890 4.602598 2.145919 7.623843 6.771473 7.277299 8.053110 5.203491 6.191719 7.382623 8.083820 2.454326 2.503234 7.115580 7.756984 7.432214 0.000000 3.864186 4.496767 2.746080 3.335645 2.637851 6.034649 6.309965 4.742123 5.702175 4.500547 2.804162 3.285719 6.571145 2.195288 5.681238 1.100767 6.461216 3.243977 2.141862 6.842027 6.385227 6.293022 7.397649 4.615113 5.992214 6.608335 7.618568 2.490876 3.100606 5.607675 6.521995 6.137156 1.796940 0.000000 5.356603 9.177734 8.718438 4.272465 4.273563 5.328476 4.288735 5.752317 2.836277 6.810251 6.268513 7.091621 2.198489 6.510100 7.788603 6.157348 1.107787 8.283519 4.719525 6.290551 5.235124 4.817217 4.503781 3.119282 2.632771 3.105918 2.551531 7.611493 6.231873 7.928778 7.654696 8.798570 6.715022 6.726183 0.000000 6.387539 9.555328 9.303502 5.414055 4.700130 6.111089 4.777213 6.533587 3.533856 7.386058 7.175357 7.753297 2.206334 7.543835 8.130258 6.984842 1.105564 8.825140 5.513203 6.951942 6.290079 4.940773 4.945655 3.781935 3.831237 2.528336 2.538190 8.623416 7.480334 8.049705 7.963912 9.207776 7.614398 7.319426 1.786288 0.000000 4.997192 8.103341 7.627538 3.779043 2.923826 5.305218 4.244083 5.360977 2.818229 6.124104 5.599885 6.253203 2.190464 5.851206 7.051879 5.205354 1.106604 7.254720 3.735119 6.271313 5.528638 4.415030 4.790254 2.554724 3.177005 2.531794 3.106579 6.913660 5.863037 6.979919 7.093782 8.082144 5.846799 5.542823 1.794511 1.789571 0.000000 5.509670 0.995746 2.358702 7.645726 6.476544 6.613822 7.349942 5.259385 7.763164 3.953265 4.446677 3.239232 8.822020 5.125228 3.893483 5.526100 9.468642 1.957115 6.455608 6.692797 7.334370 6.919627 8.334474 6.963709 8.334492 8.504260 9.678844 4.749610 6.135932 3.637521 4.976624 3.517469 6.251573 4.774944 9.973164 10.309080 8.814150 0.000000 4.091556 7.664702 6.455369 0.996027 2.392455 5.605172 5.328503 5.183202 3.962072 5.971172 4.385730 5.540096 4.432812 3.917896 7.323223 3.274936 3.654527 6.446379 1.970508 6.706566 5.483281 5.814349 6.077651 3.294527 3.703256 5.047354 5.278816 4.921331 3.606317 7.496364 7.639719 8.124926 3.528080 4.087791 3.357250 4.523824 2.989135 8.284046 0.000000 C14H20O5 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 0 248.14679999999987 AuxInfo=1/0/N:17,15,13,9,7,6,14,16,10,8,11,19,12,18,4,5,2,3,1/CRV:9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:39OOO1OO1CCC3CC3C3C3CCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s8;s1;s10s11;s9;s11;s10;s14;s13;s2s3s12;s4s5s16;s6;s6;s7;s7;s9;s9;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4374772 0.2790756 0.1974699 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60490 LenC2= 10737 LenP2D= 34215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.00D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 224 224 224 224 224 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -919.995203774960 -920.150659629191 -0.155455854231 -920.240536196316 -0.089876567125 -919.414402675531 0.826133520785 -920.414462561534 -1.000059886003 -920.460805019173 -0.046342457639 -920.480430886625 -0.019625867452 -920.481339443145 -0.000908556520 -920.481431500748 -0.000092057603 -920.481450377208 -0.000018876460 -920.481660666669 -0.000210289461 -920.481660833272 -0.000000166602 -920.481661061196 -0.000000227925 -920.481661282666 -0.000000221469 -920.481661308462 -0.000000025797 -920.481661311097 -0.000000002635 -920.481661311176 -0.000000000079 -920.481661311261 -0.000000000084 -920.481661311206 0.000000000054 -920.481661311 19 9.161012922709e+02 -5.160838273469e+03 1.819453008099e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206447. IVT= 180472 IEndB= 180472 NGot= 402653184 MDV= 49609818 LenX= 49609818 LenY= 49556477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037408. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 2.55D+02 7.77D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.18D+02 2.59D+00. 117 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 3.14D-01 5.34D-02. 117 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 2.14D-04 1.41D-03. 66 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 1.91D-08 1.09D-05. 8 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 1.66D-12 1.29D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 5.22D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 545 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.465 -5.152 177.782 15.760 9.086 129.511 309.157 -16.567 308.447 54.134 37.536 251.173 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3156.500S 2017-10-21T01:13:44.000+02:00 -18.83284 -18.81141 -18.80897 -18.76924 -18.76183 -10.03993 -10.03960 -9.97547 -9.95680 -9.92598 -9.92377 -9.92194 -9.92143 -9.91103 -9.89477 -9.89417 -9.88431 -9.88076 -9.87504 -1.02304 -1.01691 -1.01256 -0.93665 -0.93027 -0.75744 -0.75354 -0.72774 -0.70126 -0.67274 -0.64608 -0.62762 -0.61195 -0.58844 -0.55169 -0.54183 -0.52866 -0.50822 -0.48061 -0.46538 -0.44750 -0.42951 -0.42475 -0.41794 -0.41088 -0.40596 -0.40156 -0.39312 -0.38460 -0.38085 -0.37018 -0.36672 -0.36131 -0.35711 -0.35529 -0.34756 -0.34020 -0.33668 -0.33191 -0.32787 -0.32599 -0.31268 -0.30834 -0.29249 -0.28068 -0.27746 -0.27541 -0.27440 -0.26933 -0.24571 -0.23457 -0.23233 -0.19906 -0.07928 -0.05540 -0.02017 0.02548 0.03993 0.05468 0.07236 0.07908 0.09447 0.10216 0.10850 0.11316 0.11554 0.12260 0.12737 0.13286 0.13703 0.13848 0.14581 0.14754 0.15139 0.16160 0.16548 0.16669 0.17327 0.17607 0.18353 0.18757 0.18789 0.19390 0.19771 0.20459 0.21233 0.21734 0.22250 0.23094 0.23739 0.24488 0.25094 0.25831 0.26294 0.26601 0.27594 0.28416 0.29143 0.29362 0.29620 0.30204 0.31459 0.31856 0.32172 0.32544 0.33173 0.35140 0.35226 0.36408 0.36836 0.37709 0.39174 0.39438 0.40250 0.40779 0.41539 0.42287 0.42860 0.43444 0.44666 0.45079 0.46339 0.47940 0.48187 0.48801 0.49775 0.49950 0.50702 0.51358 0.53450 0.54023 0.55349 0.55813 0.60932 0.62968 0.63450 0.63509 0.64916 0.66483 0.67638 0.68888 0.70343 0.72347 0.75731 0.77122 0.78278 0.80537 0.81121 0.82460 0.84866 0.85199 0.87628 0.88509 0.89525 0.91006 0.91844 0.92020 0.94218 0.97561 0.98883 0.99732 1.01204 1.02498 1.03571 1.03933 1.07912 1.08187 1.08693 1.09149 1.09824 1.11756 1.11971 1.13649 1.14539 1.15382 1.15862 1.19064 1.20150 1.23003 1.24976 1.27588 1.29104 1.32068 1.33496 1.37919 1.40447 1.46646 1.62043 1.63898 1.68350 1.73600 1.78155 22.32380 22.42489 22.48762 22.53447 22.54564 22.59906 22.61429 22.62156 22.64372 22.65362 22.67159 22.67954 22.69067 22.79091 41.45649 41.46770 41.51897 41.54483 41.55428 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.258233 -0.431842 -0.273855 -0.415716 -0.242504 -0.564502 -0.356276 0.241751 -0.349919 0.155212 0.291746 -0.029514 -0.346415 -0.526552 -0.780345 -0.467236 -0.716092 0.077953 0.202104 0.222292 0.226100 0.202483 0.196642 0.235449 0.178205 0.197185 0.187226 0.262616 0.252616 0.244082 0.213554 0.247135 0.240199 0.272080 0.197206 0.216651 0.234825 0.382159 0.381531 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O C C C C C C C C C C C C C C -0.258233 -0.049683 -0.273855 -0.034185 -0.242504 -0.116110 0.042849 0.241751 0.063735 0.155212 0.291746 -0.029514 0.037996 -0.011320 -0.075575 0.045043 -0.067410 0.077953 0.202104 0.00000 1.36447685e-01 -6.19973865e-01 4.29357917e-01 1.95464559e+02 -5.15210830e+00 1.77781621e+02 1.57599705e+01 9.08646190e+00 1.29511401e+02 -4.6960 -0.0009 -0.0009 -0.0007 4.1559 6.3913 13.7139 23.7075 27.5377 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 10.9564 23.6251 27.3965 49.7066 53.8218 66.2231 74.0285 87.1492 100.9023 110.2386 127.4615 139.0615 144.0995 195.1040 200.4890 248.3223 262.0151 271.0069 283.1050 300.8169 352.3507 376.4697 387.9711 403.3347 409.9970 476.2740 521.8048 536.0011 563.7035 583.2228 597.9055 606.1810 666.3676 671.2066 683.9835 694.2339 732.6008 756.3485 774.1355 782.3411 805.0633 835.7523 899.2575 914.9093 925.1484 938.1963 957.7027 980.2225 1005.0451 1022.2512 1033.3752 1044.9583 1047.4937 1080.1905 1087.1663 1108.1222 1129.3716 1134.6000 1171.9424 1186.5953 1207.2599 1213.1597 1232.3362 1267.0731 1273.9437 1285.1623 1293.8010 1300.4499 1308.3963 1322.0795 1332.8296 1343.2054 1354.4803 1364.1634 1388.6615 1399.1524 1417.9121 1441.6887 1452.5729 1453.9097 1458.3278 1461.6040 1467.7376 1472.1127 1477.6288 1482.5707 1493.6399 1566.5064 1622.7117 1635.5920 1659.9013 2960.7796 2964.5041 2965.8152 2971.0701 2989.5578 2991.5749 3008.4792 3019.3517 3024.3798 3032.6485 3045.7439 3052.4878 3062.6231 3071.4502 3074.9694 3092.1270 3093.4645 3118.2300 3511.1000 3513.9258 5.5955 6.3649 5.3836 7.0202 5.1773 9.0631 1.8137 2.9709 3.3228 3.7117 1.0542 3.8959 2.6285 3.3488 3.9139 1.1501 3.1199 3.3903 2.3393 3.1077 4.8235 4.9141 2.5540 4.0807 2.6012 3.5398 4.2468 3.0627 3.5332 1.4656 2.1906 1.7963 3.7399 4.4233 3.5183 3.2821 1.1391 6.7377 2.2152 2.6075 2.4782 1.5324 2.2430 2.0080 2.3871 1.5859 2.4734 3.9287 3.2875 2.0766 2.0853 1.6222 2.4792 1.9139 2.2665 2.0170 2.0655 2.1767 2.0246 1.2515 1.6561 1.5830 1.3952 1.5975 1.2872 1.2317 1.6968 1.1041 2.3053 1.4493 1.5365 1.7072 1.7415 1.6411 1.2183 1.6246 2.6768 1.1742 1.0992 1.1018 1.0489 1.0863 1.0716 1.0774 1.0497 1.0768 1.0651 9.4341 7.5520 7.9376 8.3458 1.0593 1.0589 1.0391 1.0625 1.0611 1.0372 1.0949 1.0991 1.0587 1.0615 1.1004 1.1018 1.1005 1.1000 1.0974 1.1000 1.1034 1.1022 1.0641 1.0638 0.0004 0.0021 0.0024 0.0102 0.0088 0.0234 0.0059 0.0133 0.0199 0.0266 0.0101 0.0444 0.0322 0.0751 0.0927 0.0418 0.1262 0.1467 0.1105 0.1657 0.3528 0.4104 0.2265 0.3911 0.2576 0.4731 0.6813 0.5184 0.6615 0.2937 0.4614 0.3889 0.9785 1.1741 0.9698 0.9320 0.3602 2.2709 0.7822 0.9403 0.9463 0.6306 1.0687 0.9903 1.2038 0.8224 1.3366 2.2241 1.9565 1.2786 1.3120 1.0437 1.6027 1.3158 1.5783 1.4592 1.5522 1.6509 1.6383 1.0382 1.4222 1.3727 1.2484 1.5111 1.2308 1.1986 1.6734 1.1002 2.3252 1.4925 1.6082 1.8147 1.8824 1.7994 1.3842 1.8738 3.1707 1.4379 1.3665 1.3722 1.3143 1.3673 1.3601 1.3756 1.3503 1.3944 1.4001 13.6400 11.7164 12.5110 13.5483 5.4710 5.4828 5.3851 5.5260 5.5874 5.4689 5.8387 5.9034 5.7057 5.7518 6.0141 6.0485 6.0816 6.1142 6.1138 6.1969 6.2214 6.3141 7.7286 7.7394 0.7458 0.4859 0.4031 0.8281 0.9321 1.3045 0.0533 0.0509 1.3128 0.5399 0.0433 1.6881 0.1029 0.2058 0.1464 0.0297 0.4203 3.4401 4.0202 2.1421 2.0358 2.7537 0.3718 3.2010 4.5321 1.0690 42.3171 12.4078 4.5509 128.8342 42.5096 49.7820 71.4105 21.8508 16.2735 24.0101 9.9294 6.4142 1.8140 2.0907 0.9851 0.7079 5.8053 6.7554 11.5083 10.2465 54.1850 366.4025 7.8887 2.0513 28.6242 4.3012 3.6272 66.2715 6.4225 3.7394 11.2581 164.6875 1.3287 8.9746 18.1286 3.8104 0.1377 5.9326 0.2268 0.8183 16.5122 0.7574 64.0737 3.7608 5.4186 21.1827 1.4981 2.2687 13.1825 42.7866 1.9161 16.2137 16.4037 21.3262 8.1931 3.3525 0.8468 16.0912 10.2057 6.2679 16.0566 106.4266 110.2490 187.4498 227.1269 9.6267 4.1301 29.2510 103.2817 21.1911 30.4425 14.2574 9.9908 8.7253 17.3361 21.8596 25.3596 98.7356 67.1450 14.4755 20.4976 2.7622 5.2815 20.5436 43.8708 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.02 0.01 0.03 -0.04 -0.03 0.00 -0.03 -0.06 -0.11 0.35 0.07 0.10 0.01 0.21 0.00 0.02 0.05 -0.02 -0.05 0.01 0.01 0.01 0.02 0.03 -0.08 -0.05 0.02 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.02 -0.04 -0.14 -0.13 -0.05 0.00 -0.02 0.04 -0.02 0.02 -0.04 0.02 0.00 0.03 -0.17 -0.16 0.01 -0.03 -0.04 -0.01 0.11 0.10 -0.01 0.03 0.11 0.03 0.07 0.02 -0.06 -0.07 0.03 -0.04 -0.07 0.01 0.03 -0.05 0.00 0.11 -0.08 -0.07 -0.13 -0.11 -0.11 -0.05 -0.19 -0.19 -0.06 -0.02 -0.05 -0.08 0.02 0.00 0.06 -0.03 0.01 0.05 -0.01 0.04 0.04 -0.02 0.00 -0.14 0.01 -0.03 0.03 -0.05 -0.04 0.14 -0.21 -0.18 -0.03 -0.21 -0.24 0.03 -0.12 -0.07 0.03 -0.06 -0.05 -0.08 0.42 0.15 0.01 0.04 -0.12 -0.15 -0.10 0.17 -0.10 -0.06 0.00 -0.02 -0.10 0.20 0.25 0.19 0.00 0.00 0.03 -0.07 0.00 0.04 -0.06 -0.01 0.02 -0.06 0.04 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