Gaussian 09 GINC-KIMIK2028 CBGUSER 000221634 EM64L-G09RevD.01 4-Dec-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 184.10459999999995 0 1 AuxInfo=1/0/N:14,11,9,13,10,7,8,6,12,5,4,3,2,1/CRV:9.3,11.1/rA:32OOOO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s5;s2s6;s5;s7;s6;s3s4s10;s3;s13;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7770.inp" -scrdir="/scratch/" chk=000221634.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000221634 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 5 6 5 8 12 13 12 7 9 8 11 15 10 16 17 18 19 20 21 22 12 23 24 25 26 27 14 28 29 30 31 32 1.443 1.4534 1.4481 1.4466 1.3748 1.4629 1.2105 1.5393 1.5135 1.5454 1.5161 1.1111 1.5276 1.1063 1.1139 1.1016 1.1012 1.1004 1.0951 1.0983 1.5023 1.1221 1.1094 1.0977 1.0945 1.1046 1.5144 1.1045 1.1053 1.0962 1.0976 1.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 12 1 1 1 2 2 7 1 1 1 8 8 11 5 5 5 10 10 16 2 2 2 6 6 18 5 5 5 20 20 21 7 7 7 12 12 23 6 6 6 25 25 26 3 3 4 3 3 3 14 14 28 13 13 13 30 30 31 1 2 3 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 13 13 13 13 13 13 14 14 14 14 14 14 6 8 13 2 7 9 7 9 9 8 11 15 11 15 15 10 16 17 16 17 17 6 18 19 18 19 19 20 21 22 21 22 22 12 23 24 23 24 24 25 26 27 26 27 27 4 10 10 14 28 29 28 29 29 30 31 32 31 32 32 110.1241 109.5598 118.3595 104.8472 111.014 108.1903 108.2703 108.1703 115.76 104.0272 109.6045 103.1413 114.0828 112.9619 112.0598 111.7717 109.7173 108.3467 111.1156 110.6598 104.9776 105.7591 107.0546 104.8882 114.0624 113.8945 110.4034 110.4997 112.0368 110.7606 107.558 107.1088 108.6953 111.1143 109.8483 111.475 107.62 111.0199 105.5381 110.9484 112.1146 112.3331 107.7997 105.7804 107.5412 122.0962 108.7713 129.13 109.848 108.5025 100.8367 112.661 113.3021 110.9607 111.4784 111.5579 111.1456 107.7801 107.4574 107.2059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 5 8 8 8 5 5 5 13 13 12 12 12 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 7 7 7 1 1 1 11 11 11 15 15 15 1 1 1 8 8 8 15 15 15 5 5 5 16 16 16 17 17 17 7 7 23 23 24 24 3 3 3 28 28 28 29 29 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 5 5 5 6 6 6 5 5 5 8 8 8 12 12 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 2 7 9 8 11 15 1 7 9 6 18 19 4 10 14 28 29 10 16 17 10 16 17 10 16 17 20 21 22 20 21 22 20 21 22 2 18 19 2 18 19 2 18 19 25 26 27 25 26 27 25 26 27 12 23 24 12 23 24 12 23 24 3 4 3 4 3 4 30 31 32 30 31 32 30 31 32 24.302 -92.3949 139.5598 -16.5476 105.8278 -134.6631 -22.4576 96.11 -137.7294 12.4316 -109.5546 133.13 -2.1873 177.2885 -77.6566 45.8982 162.5222 -42.3006 -166.0267 79.8884 -156.8762 79.3977 -34.6872 81.5264 -42.1997 -156.2846 -37.3724 82.5474 -155.9021 75.6895 -164.3907 -42.8402 -162.6596 -42.7399 78.8107 2.3845 119.7555 -112.2619 -116.9874 0.3836 128.3662 113.5067 -129.1222 -1.1397 60.0528 -179.3577 -58.1168 176.2221 -63.1884 58.0525 -53.8222 66.7673 -171.9918 138.9982 20.0268 -96.5921 -98.0672 142.9614 26.3425 18.1452 -100.8262 142.5549 141.1979 -39.3746 -98.5023 80.9252 16.531 -164.0415 -171.2645 -50.7146 68.8778 67.6497 -171.8004 -52.208 -59.357 61.1929 -179.2147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 192 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6710 LenP2D= 22270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.02D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00099 0.00156 0.00260 0.00420 0.00523 0.00530 0.00688 0.00749 0.02274 0.03692 0.03819 0.03887 0.04333 0.04701 0.04810 0.04848 0.05096 0.05211 0.05459 0.05571 0.05620 0.05704 0.05709 0.05786 0.05819 0.05844 0.05912 0.07962 0.08290 0.09190 0.09411 0.10089 0.10876 0.11137 0.11584 0.12389 0.12908 0.13063 0.13570 0.13780 0.15144 0.15554 0.15830 0.15970 0.16023 0.16042 0.16107 0.16253 0.16579 0.19719 0.20703 0.21223 0.21479 0.23177 0.24193 0.25451 0.26397 0.27219 0.28052 0.30018 0.30598 0.31174 0.31406 0.31685 0.32089 0.32394 0.32489 0.32917 0.33042 0.33130 0.33188 0.33219 0.33497 0.33582 0.33655 0.33774 0.33839 0.33950 0.34037 0.34149 0.34274 0.34388 0.35089 0.35849 0.37122 0.37785 0.39784 0.49473 0.91460 RFO step: Lambda=-3.32908308D-08. 1 2 0.00123290 0.00000086 0.00001022 0.00001020 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 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 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 2.82388 2.81971 2.80739 2.78807 2.64477 2.82830 2.36919 2.91376 2.88752 2.91495 2.88588 2.09684 2.91411 2.08971 2.08709 2.09668 2.08076 2.08270 2.08434 2.08626 2.86947 2.09524 2.08498 2.08501 2.08972 2.08645 2.89377 2.08680 2.08210 2.09008 2.08574 2.08425 1.89047 1.85317 2.03304 1.84516 1.88441 1.92678 1.91311 1.87487 2.01243 1.78690 1.89946 1.89044 2.02284 1.91802 1.93665 1.97075 1.89587 1.89738 1.92880 1.89907 1.86902 1.80186 1.94162 1.86656 1.93587 1.99139 1.92237 1.91501 1.93098 1.92316 1.89548 1.89755 1.90109 1.95767 1.89335 1.96719 1.87812 1.89817 1.86500 1.92752 1.92876 1.93027 1.88725 1.88972 1.89921 2.14876 1.92889 2.20546 1.93340 1.89362 1.80769 1.94243 1.95622 1.92524 1.91548 1.93562 1.93359 1.88868 1.88737 1.90189 -0.02814 -2.07455 1.99437 0.40276 2.55277 -1.62324 -0.38288 1.64410 -2.44047 0.63140 -1.44574 2.73758 -0.04262 3.08596 -1.49338 0.64365 2.68935 -0.98520 -3.13111 1.12399 -2.98717 1.15010 -0.87798 1.17830 -0.96761 -2.99570 -1.00475 1.08634 -3.09351 0.99909 3.09018 -1.08966 3.13737 -1.05473 1.04861 -0.62894 1.45218 -2.64782 -2.69352 -0.61240 1.57079 1.37704 -2.82503 -0.64184 1.04065 3.12812 -1.05087 3.04207 -1.15364 0.95056 -1.03786 1.04962 -3.12937 2.90960 0.83750 -1.22411 -1.24610 2.96498 0.90337 0.80138 -1.27073 2.95085 2.70243 -0.45270 -1.49969 1.62836 0.51458 -2.64055 -3.05744 -0.97157 1.14278 1.11742 -3.07990 -0.96556 -1.04790 1.03796 -3.13088 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00003 -0.00001 0.00002 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 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00007 -0.00008 -0.00003 0.00001 0.00001 0.00000 0.00011 0.00004 0.00016 0.00005 -0.00004 0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00007 0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00015 0.00010 -0.00002 0.00003 0.00021 -0.00017 0.00000 0.00007 -0.00014 0.00026 0.00021 -0.00023 -0.00032 0.00009 0.00001 -0.00002 -0.00007 0.00004 0.00005 0.00000 0.00000 0.00023 -0.00004 0.00000 0.00005 -0.00014 -0.00009 -0.00005 -0.00002 0.00002 0.00003 0.00002 0.00000 -0.00004 -0.00008 0.00001 0.00004 0.00006 0.00002 0.00007 -0.00006 -0.00013 -0.00003 0.00011 0.00004 0.00001 0.00002 -0.00003 0.00009 -0.00002 -0.00007 -0.00002 0.00003 -0.00001 0.00001 0.00004 -0.00004 0.00000 -0.00001 0.00000 0.00139 0.00127 0.00141 -0.00183 -0.00195 -0.00196 -0.00036 -0.00010 -0.00022 -0.00079 -0.00097 -0.00084 0.00033 0.00041 0.00040 0.00042 0.00036 0.00048 0.00047 0.00049 0.00032 0.00032 0.00034 0.00033 0.00032 0.00034 -0.00070 -0.00070 -0.00070 -0.00071 -0.00071 -0.00071 -0.00074 -0.00075 -0.00074 0.00160 0.00171 0.00152 0.00133 0.00144 0.00125 0.00150 0.00161 0.00142 0.00047 0.00044 0.00036 0.00075 0.00072 0.00065 0.00062 0.00059 0.00052 -0.00029 -0.00025 -0.00022 -0.00035 -0.00032 -0.00029 -0.00032 -0.00029 -0.00026 -0.00114 -0.00106 -0.00124 -0.00116 -0.00117 -0.00109 -0.00021 -0.00018 -0.00018 -0.00023 -0.00021 -0.00020 -0.00023 -0.00020 -0.00020 -0.00001 -0.00006 0.00002 -0.00001 0.00001 0.00000 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0.00058 0.00064 0.00001 0.00011 0.00002 -0.00002 0.00007 -0.00002 0.00005 0.00014 0.00005 0.00057 0.00059 0.00055 0.00059 0.00061 0.00057 0.00057 0.00059 0.00055 0.00024 0.00009 0.00028 0.00023 0.00008 0.00027 0.00024 0.00009 0.00028 0.00128 0.00143 0.00140 0.00155 0.00124 0.00139 -0.00015 -0.00013 -0.00012 -0.00027 -0.00025 -0.00023 -0.00020 -0.00018 -0.00017 -0.00017 -0.00012 -0.00006 -0.00005 0.00002 0.00001 -0.00001 0.00008 0.00007 0.00017 0.00013 -0.00004 0.00004 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00004 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00018 0.00012 0.00005 0.00015 0.00021 -0.00012 0.00001 -0.00004 -0.00018 0.00033 0.00025 -0.00025 -0.00044 0.00016 -0.00002 -0.00013 -0.00001 0.00004 0.00004 0.00011 -0.00005 0.00029 0.00000 0.00000 0.00009 -0.00022 -0.00014 -0.00016 0.00008 0.00000 0.00005 0.00004 0.00001 0.00011 -0.00008 -0.00002 0.00008 0.00002 -0.00012 0.00014 -0.00009 -0.00011 -0.00003 0.00009 0.00001 -0.00002 -0.00004 0.00006 0.00012 0.00006 -0.00011 -0.00003 0.00000 -0.00004 0.00001 0.00004 -0.00005 0.00001 -0.00003 0.00002 0.00115 0.00096 0.00112 -0.00170 -0.00191 -0.00193 -0.00011 0.00023 -0.00003 -0.00097 -0.00125 -0.00108 -0.00030 -0.00007 0.00060 0.00068 0.00060 0.00057 0.00061 0.00065 0.00027 0.00031 0.00035 0.00045 0.00049 0.00053 -0.00011 -0.00011 -0.00005 -0.00002 -0.00002 0.00004 -0.00016 -0.00016 -0.00010 0.00161 0.00182 0.00153 0.00131 0.00152 0.00124 0.00155 0.00176 0.00148 0.00103 0.00102 0.00090 0.00135 0.00134 0.00123 0.00119 0.00118 0.00107 -0.00004 -0.00016 0.00006 -0.00012 -0.00023 -0.00002 -0.00008 -0.00020 0.00001 0.00014 0.00037 0.00016 0.00039 0.00007 0.00030 -0.00036 -0.00032 -0.00030 -0.00050 -0.00045 -0.00044 -0.00042 -0.00037 -0.00036 2.82370 2.81959 2.80732 2.78802 2.64479 2.82831 2.36918 2.91384 2.88759 2.91513 2.88601 2.09680 2.91415 2.08971 2.08710 2.09668 2.08078 2.08270 2.08433 2.08626 2.86943 2.09525 2.08497 2.08500 2.08973 2.08645 2.89376 2.08681 2.08210 2.09009 2.08574 2.08425 1.89065 1.85329 2.03309 1.84531 1.88463 1.92666 1.91312 1.87483 2.01225 1.78723 1.89971 1.89018 2.02240 1.91818 1.93664 1.97062 1.89586 1.89742 1.92884 1.89918 1.86897 1.80215 1.94162 1.86656 1.93596 1.99116 1.92223 1.91484 1.93105 1.92316 1.89553 1.89758 1.90110 1.95777 1.89327 1.96717 1.87820 1.89819 1.86488 1.92766 1.92867 1.93016 1.88722 1.88980 1.89922 2.14874 1.92884 2.20552 1.93352 1.89367 1.80758 1.94240 1.95622 1.92520 1.91548 1.93566 1.93353 1.88869 1.88734 1.90190 -0.02699 -2.07359 1.99549 0.40106 2.55086 -1.62517 -0.38299 1.64433 -2.44049 0.63043 -1.44699 2.73650 -0.04292 3.08588 -1.49278 0.64432 2.68994 -0.98462 -3.13049 1.12464 -2.98690 1.15041 -0.87763 1.17875 -0.96712 -2.99517 -1.00486 1.08623 -3.09356 0.99907 3.09016 -1.08962 3.13720 -1.05489 1.04851 -0.62733 1.45400 -2.64628 -2.69221 -0.61088 1.57202 1.37859 -2.82327 -0.64037 1.04168 3.12914 -1.04996 3.04343 -1.15230 0.95179 -1.03666 1.05080 -3.12830 2.90956 0.83734 -1.22405 -1.24622 2.96475 0.90335 0.80129 -1.27093 2.95086 2.70257 -0.45233 -1.49953 1.62875 0.51465 -2.64025 -3.05780 -0.97188 1.14247 1.11692 -3.08035 -0.96600 -1.04833 1.03759 -3.13124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000008 0.005903 0.001233 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.017047e-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 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 5 6 5 8 12 13 12 7 9 8 11 15 10 16 17 18 19 20 21 22 12 23 24 25 26 27 14 28 29 30 31 32 1.4943 1.4921 1.4856 1.4754 1.3996 1.4967 1.2537 1.5419 1.528 1.5425 1.5271 1.1096 1.5421 1.1058 1.1044 1.1095 1.1011 1.1021 1.103 1.104 1.5185 1.1088 1.1033 1.1033 1.1058 1.1041 1.5313 1.1043 1.1018 1.106 1.1037 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 12 1 1 1 2 2 7 1 1 1 8 8 11 5 5 5 10 10 16 2 2 2 6 6 18 5 5 5 20 20 21 7 7 7 12 12 23 6 6 6 25 25 26 3 3 4 3 3 3 14 14 28 13 13 13 30 30 31 1 2 3 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 13 13 13 13 13 13 14 14 14 14 14 14 6 8 13 2 7 9 7 9 9 8 11 15 11 15 15 10 16 17 16 17 17 6 18 19 18 19 19 20 21 22 21 22 22 12 23 24 23 24 24 25 26 27 26 27 27 4 10 10 14 28 29 28 29 29 30 31 32 31 32 32 108.3157 106.1791 116.4848 105.72 107.9689 110.3965 109.6133 107.4222 115.3038 102.3816 108.831 108.314 115.9003 109.8947 110.9621 112.9158 108.6254 108.7118 110.5121 108.8087 107.0867 103.2388 111.2466 106.9459 110.9171 114.098 110.1437 109.7218 110.6368 110.189 108.6033 108.7215 108.9244 112.166 108.4809 112.7116 107.6084 108.7569 106.8569 110.4388 110.51 110.5965 108.1315 108.2727 108.8166 123.1148 110.5171 126.3634 110.7756 108.4962 103.5729 111.2929 112.0832 110.3083 109.7488 110.9027 110.7865 108.2134 108.1384 108.9701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 5 5 5 8 8 8 5 5 5 13 13 12 12 12 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 7 7 7 1 1 1 11 11 11 15 15 15 1 1 1 8 8 8 15 15 15 5 5 5 16 16 16 17 17 17 7 7 23 23 24 24 3 3 3 28 28 28 29 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 5 5 5 6 6 6 5 5 5 8 8 8 12 12 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 2 7 9 8 11 15 1 7 9 6 18 19 4 10 14 28 29 10 16 17 10 16 17 10 16 17 20 21 22 20 21 22 20 21 22 2 18 19 2 18 19 2 18 19 25 26 27 25 26 27 25 26 27 12 23 24 12 23 24 12 23 24 3 4 3 4 3 4 30 31 32 30 31 32 30 31 -1.6124 -118.8627 114.2687 23.0766 146.2631 -93.0047 -21.9375 94.2 -139.8284 36.1766 -82.8348 156.8517 -2.442 176.8123 -85.5645 36.8782 154.0881 -56.4476 -179.3993 64.4001 -171.1523 65.8959 -50.3047 67.5115 -55.4402 -171.6408 -57.568 62.2426 -177.2448 57.2437 177.0544 -62.4331 179.7579 -60.4315 60.0811 -36.0354 83.204 -151.7088 -154.3272 -35.0878 89.9994 78.8984 -161.8622 -36.775 59.6248 179.2281 -60.2101 174.2981 -66.0986 54.4631 -59.4647 60.1386 -179.2997 166.708 47.985 -70.1363 -71.3962 169.8808 51.7595 45.9156 -72.8074 169.0713 154.8378 -25.9378 -85.9259 93.2984 29.4832 -151.2925 -175.1782 -55.6667 65.4763 64.0232 -176.4653 -55.3224 -60.0405 59.4709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.10459999999995 AuxInfo=1/0/N:14,11,9,13,10,7,8,6,12,5,4,3,2,1/CRV:9.3,11.1/rA:32OOOO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s5;s2s6;s5;s7;s6;s3s4s10;s3;s13;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.291355 0.000000 4.967119 5.915683 0.000000 4.126839 4.767283 2.263609 0.000000 1.443011 1.448137 4.846782 4.130093 0.000000 1.453445 2.386433 5.663267 4.259873 2.374443 0.000000 2.458576 2.421577 3.583503 2.962569 1.539257 3.211888 0.000000 2.364215 1.446580 6.267967 4.717560 2.364819 1.545371 3.201694 0.000000 2.395139 2.398938 5.595280 5.376037 1.513539 3.570983 2.585560 3.550828 0.000000 2.807521 3.747643 2.340132 2.453107 2.539164 3.752919 1.527646 4.281462 3.307366 0.000000 2.426848 3.484324 5.050133 3.350566 3.312962 1.516056 3.513832 2.568782 4.681433 3.685298 0.000000 3.843396 4.685822 1.374778 1.210529 3.741594 4.387107 2.498828 4.929845 4.741536 1.502323 3.785133 0.000000 6.192995 7.101488 1.462887 2.725815 6.153533 6.686984 4.843467 7.295878 7.013160 3.722473 5.814030 2.437344 0.000000 6.405744 7.659147 2.436787 3.165017 6.696662 6.762793 5.597034 7.616224 7.629192 4.367615 5.695405 3.110195 1.514430 0.000000 2.020239 3.121878 6.545543 5.241082 3.149399 1.111101 4.205710 2.227652 4.037383 4.636213 2.190496 5.332839 7.569115 7.505801 0.000000 3.395039 2.837035 3.917702 3.637953 2.177645 4.190399 1.106267 3.907391 2.728681 2.185216 4.582008 3.085919 5.167165 6.149864 5.158206 0.000000 2.868393 2.472166 3.773235 2.497045 2.165553 3.107746 1.113948 2.889608 3.479344 2.185265 3.119791 2.516938 4.795722 5.510373 4.204340 1.761157 0.000000 3.148913 2.059335 6.190096 4.381474 3.002654 2.233818 3.357482 1.101607 4.331775 4.475094 2.640407 4.822989 7.061271 7.421537 3.041750 4.003316 2.687052 0.000000 3.093693 2.030749 7.350776 5.809897 3.143848 2.231494 4.190491 1.101243 4.022786 5.302604 3.387019 6.021379 8.393362 8.681783 2.425033 4.795372 3.943664 1.808905 0.000000 2.493075 2.789132 6.414296 6.121018 2.160599 3.571656 3.507982 3.685400 1.100394 4.113997 4.865424 5.537780 7.824911 8.292511 3.727503 3.795656 4.309391 4.643808 3.916247 0.000000 2.861617 3.355488 5.128301 5.354705 2.175724 4.229123 2.758769 4.450842 1.095085 3.013687 5.137226 4.512495 6.586160 7.229902 4.705248 2.810055 3.823027 5.167383 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5.220562 6.177762 0.000000 4.709448 5.173776 2.334040 0.000000 1.494331 1.485605 4.958494 4.386878 0.000000 1.492126 2.366116 6.528787 5.638385 2.420921 0.000000 2.456035 2.474322 3.722695 2.924336 1.541896 3.480203 0.000000 2.364925 1.475383 6.698063 5.425462 2.367540 1.542526 3.201171 0.000000 2.481814 2.429232 5.406255 5.391117 1.528010 3.457509 2.593508 3.582255 0.000000 2.929782 3.857315 2.398780 2.476890 2.570433 4.264505 1.542079 4.433844 3.199885 0.000000 2.455527 3.741085 6.851214 5.849349 3.679312 1.527140 4.368839 2.601822 4.818049 4.872082 0.000000 4.223929 4.985264 1.399551 1.253719 3.905762 5.405896 2.539813 5.421546 4.653586 1.518460 5.758766 0.000000 6.554031 7.435598 1.496670 2.767583 6.318605 7.772465 4.970510 7.863869 6.860237 3.791725 7.940222 2.463135 0.000000 6.893946 8.096718 2.492159 3.351276 6.972042 8.013423 5.725423 8.276166 7.660359 4.494007 7.891805 3.230866 1.531318 0.000000 2.120885 2.769963 7.339403 6.637877 2.935422 1.109600 4.262433 2.185287 3.536250 5.025304 2.185360 6.296582 8.654765 8.929526 0.000000 3.413010 2.754759 3.960740 3.199337 2.165506 4.337036 1.105824 3.779187 2.803077 2.189961 5.352038 2.895387 5.121443 6.110156 5.024610 0.000000 2.717766 2.630228 4.034905 2.582655 2.165609 3.387656 1.104440 2.909397 3.515803 2.167029 4.013905 2.670394 5.072720 5.658469 4.346361 1.777731 0.000000 2.818141 2.143406 6.382235 4.801715 2.826214 2.198283 3.120066 1.109515 4.251384 4.325029 2.724149 5.030211 7.397961 7.740010 3.095629 3.712140 2.461273 0.000000 3.325620 2.082345 7.776327 6.439501 3.285416 2.231312 4.207054 1.101093 4.273268 5.503879 3.157310 6.489169 8.931691 9.354711 2.456482 4.643817 3.914947 1.812419 0.000000 2.709133 2.644223 6.416673 6.369460 2.164728 3.337216 3.529882 3.621029 1.102116 4.173522 4.759044 5.659168 7.884142 8.603173 3.066292 3.806008 4.318415 4.504006 4.102571 0.000000 2.760837 3.402046 4.870345 5.309186 2.177013 4.012502 2.867610 4.409936 1.102986 2.899627 5.187302 4.368061 6.360656 7.138744 4.120434 3.165302 3.885917 4.983980 5.201242 1.790764 0.000000 3.440741 2.695163 5.636501 5.590539 2.172097 4.305245 2.858467 4.085361 1.103999 3.614030 5.715958 4.912042 7.031941 8.008858 4.401991 2.620036 3.806153 4.690237 4.669436 1.792914 1.795895 0.000000 2.461275 4.052377 2.852070 3.000723 2.709841 3.814467 2.165942 4.341729 3.416140 1.108752 4.192447 2.133930 4.192142 4.544112 4.564998 3.086417 2.570931 4.278261 5.430687 4.198663 3.028658 4.109724 0.000000 3.455864 4.319322 2.452107 3.287459 2.944060 4.893173 2.215660 5.126360 3.016584 1.103326 5.649950 2.144874 3.934839 4.814856 5.482107 2.520371 3.101616 5.186638 6.148133 4.022163 2.430037 3.317183 1.776552 0.000000 2.705230 4.484339 6.924997 6.245631 4.140310 2.174010 4.863906 3.540883 5.071397 5.070943 1.103342 5.998002 8.032902 7.871707 2.527310 5.908785 4.661974 3.756033 4.114233 4.952710 5.240966 6.077200 4.210685 5.745657 0.000000 3.425529 4.263088 7.897035 6.738729 4.514260 2.176787 5.267218 2.921174 5.630192 5.910445 1.105831 6.757309 8.943801 8.863044 2.533961 6.178571 4.824425 3.040722 3.105090 5.445376 6.110535 6.472969 5.280313 6.702009 1.788748 0.000000 2.712703 3.942600 6.264824 5.056087 3.791152 2.176579 4.077678 2.833925 5.119724 4.498897 1.104101 5.130686 7.218945 7.094792 3.103409 5.079114 3.510980 2.519762 3.547900 5.284980 5.436410 5.947451 3.855127 5.417451 1.788942 1.797084 0.000000 6.796043 7.364183 2.123231 2.440295 6.414975 7.911633 4.946644 7.793951 7.068540 4.050044 8.113007 2.583349 1.104285 2.189181 8.848527 4.951867 4.908098 7.229204 8.818278 8.124810 6.720734 7.130046 4.612696 4.324922 8.347648 9.057468 7.328050 0.000000 7.275644 8.140108 2.056205 3.754582 6.964333 8.576665 5.668783 8.694766 7.302983 4.433192 8.831702 3.285013 1.101801 2.197162 9.395046 5.709047 5.921194 8.306165 9.761121 8.334617 6.703965 7.400351 4.881991 4.315222 8.873077 9.864253 8.174395 1.810519 0.000000 7.971682 9.100268 3.446531 4.158217 8.020811 9.055551 6.721974 9.264417 8.719610 5.546308 8.884833 4.207670 2.170897 1.106023 9.994167 7.034855 6.600618 8.668049 10.329185 9.680475 8.205868 9.019998 5.641476 5.847386 8.879294 9.823630 8.039956 2.553790 2.538403 0.000000 6.864094 8.326703 2.725006 4.033014 7.088281 8.042756 6.004030 8.498965 7.657578 4.620580 7.884470 3.628277 2.183845 1.103726 8.882275 6.488918 6.055852 8.067956 9.593476 8.537813 7.014881 8.101579 4.481060 4.814856 7.712784 8.890600 7.177155 3.106497 2.551176 1.790141 0.000000 6.414999 7.619799 2.800686 2.890760 6.600385 7.393236 5.373608 7.632203 7.478980 4.301957 7.140061 3.049862 2.181782 1.102937 8.364810 5.868646 5.119883 7.011293 8.688541 8.380929 7.074100 7.892712 4.246007 4.861017 7.173998 8.055184 6.267201 2.512847 3.110056 1.788654 1.796143 0.000000 1.2653289 0.2845585 0.2620738 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= 175 175 175 175 175 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6557 LenP2D= 21479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.67D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 175 175 175 175 175 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -691.531253905444 -691.651506136952 -0.120252231508 -691.762406055983 -0.110899919032 -690.973543080455 0.788862975528 -691.783821601335 -0.810278520879 -691.868737448998 -0.084915847664 -691.870363344586 -0.001625895588 -691.870671282244 -0.000307937658 -691.870699335547 -0.000028053303 -691.870664238119 0.000035097428 -691.870664331551 -0.000000093432 -691.870664536689 -0.000000205138 -691.870664665732 -0.000000129043 -691.870664692921 -0.000000027190 -691.870664693635 -0.000000000713 -691.870664693655 -0.000000000020 -691.870664693670 -0.000000000015 -691.870664694 17 6.893556654047e+02 -3.596710442412e+03 1.226284353633e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.63483911e-01 3.04506354e-01 -1.00186571e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005712454 0.002107709 -0.023060434 -0.013175418 -0.023106515 0.002088924 0.004805091 -0.012534982 -0.015603937 -0.018808226 0.036758345 0.054594972 0.002206813 -0.008581006 0.002437058 -0.005608633 0.012400581 -0.000993910 -0.002564605 -0.002478433 0.008684331 -0.009096731 -0.000725062 0.007556062 -0.003188010 -0.007207048 -0.007313859 -0.001502660 -0.002301073 -0.013007912 0.008902688 0.005357875 0.004373479 0.014711169 -0.033775364 -0.047433337 0.007802510 -0.006234138 0.001290335 -0.000691574 0.010557341 0.000435219 0.000066329 0.001451466 0.007782470 -0.000904698 0.000074825 -0.001903330 -0.000044750 0.000612362 -0.006125592 0.000297745 0.008790320 0.002605845 -0.001555407 0.006333689 0.002492382 -0.001169139 0.002790668 0.000878434 0.005649537 -0.000973897 -0.002690255 0.001782307 -0.002767807 0.003535688 0.000907939 -0.003828387 0.007929424 0.002018242 0.004621930 0.004646190 -0.000039594 0.003241396 -0.004378513 -0.004756733 0.005054589 0.004496697 -0.002870207 -0.001180494 0.000998883 0.002545752 0.001682029 0.000926391 0.003108039 0.004783323 0.004802327 0.005547405 0.001217812 0.002577483 0.001535319 -0.002146038 -0.004671002 -0.001622953 0.000003983 0.002049490 0.054594972 0.011093769 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -691.888459300045 -691.888491276097 -0.000031976052 -691.888490024255 0.000001251842 -691.888541695575 -0.000051671320 -691.888541327798 0.000000367777 -691.888541915758 -0.000000587959 -691.888541966644 -0.000000050886 -691.888541985822 -0.000000019178 -691.888541986962 -0.000000001140 -691.888541987000 -0.000000000038 -691.888541986991 0.000000000009 -691.888541987 11 6.885836014526e+02 -3.511469538270e+03 1.184183091997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.799449 -18.767653 -18.763058 -18.755340 -10.023597 -10.000057 -9.958065 -9.952969 -9.948186 -9.907902 -9.896390 -9.894575 -9.892272 -9.885272 -1.000005 -0.977718 -0.923440 -0.890770 -0.743846 -0.712156 -0.689265 -0.662085 -0.616895 -0.611300 -0.569862 -0.541873 -0.507398 -0.489130 -0.461192 -0.448581 -0.431934 -0.424334 -0.416210 -0.398602 -0.393316 -0.381362 -0.375128 -0.373286 -0.369234 -0.355213 -0.345382 -0.344761 -0.336222 -0.327795 -0.322569 -0.319497 -0.311330 -0.301535 -0.289962 -0.284540 -0.271938 -0.251603 -0.223905 -0.215851 -0.206608 -0.039990 0.045856 0.051844 0.065335 0.088140 0.094728 0.098364 0.104122 0.107377 0.113179 0.120503 0.124616 0.130614 0.139236 0.142988 0.153389 0.157897 0.160893 0.169158 0.171131 0.175380 0.176098 0.184297 0.194902 0.197135 0.197988 0.201654 0.209710 0.218080 0.226963 0.235240 0.247351 0.252998 0.259013 0.267934 0.272339 0.278522 0.282322 0.294619 0.302441 0.308514 0.315173 0.325276 0.330341 0.331808 0.359349 0.364613 0.377433 0.387037 0.396193 0.410289 0.418014 0.429863 0.446192 0.453998 0.463194 0.463844 0.503383 0.513319 0.517967 0.542187 0.589634 0.612387 0.631989 0.688302 0.755512 0.790092 0.804138 0.810635 0.829953 0.840602 0.855482 0.855944 0.868235 0.884480 0.911602 0.927541 0.936518 0.941875 0.986737 0.994666 1.004214 1.018373 1.035248 1.051416 1.066733 1.079000 1.080337 1.088606 1.095086 1.111392 1.121107 1.126027 1.144164 1.157475 1.168103 1.222319 1.227768 1.262954 1.298580 1.309014 1.359160 1.460747 1.667572 1.708818 1.738530 1.826048 22.382913 22.454534 22.489335 22.514612 22.584939 22.614003 22.615170 22.636808 22.640005 22.684680 41.510347 41.542006 41.553937 41.586915 29.115849 29.117068 29.117225 29.117110 15.957373 15.961748 15.959977 15.959711 15.957734 15.955523 15.955982 15.956217 15.956927 15.954844 2.484638 2.239863 2.813642 2.761380 1.469085 1.539698 1.531564 1.517874 1.512449 1.597069 1.564084 1.537651 1.763475 1.652113 1.229870 1.275988 1.235754 1.368776 1.313352 1.773907 1.432781 1.234419 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2.689167 2.665129 2.911119 2.778627 2.891829 2.796039 2.708742 2.857520 2.929823 2.965058 2.903935 5.036157 5.215755 5.312422 5.390751 57.408441 57.408606 57.406731 57.417634 57.389448 57.382815 57.382913 57.395363 57.384785 57.384816 105.849728 105.842411 105.842026 105.845409 6.885836014526D+02 PT7090.900S Mon Dec 4 19:16:24 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 O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.293392 -0.268207 -0.256726 -0.230378 0.387197 -0.049443 -0.482106 -0.363045 -0.753402 -0.517376 -0.731929 0.262571 -0.264407 -0.685986 0.229582 0.237269 0.247590 0.217111 0.220724 0.242947 0.225367 0.234234 0.273045 0.251336 0.224390 0.213848 0.277428 0.225031 0.220125 0.221940 0.229503 0.255158 0.00000 -10.00006 -9.95806 -9.95297 -9.94819 -9.90790 -9.89639 -9.89457 -9.89227 -9.88527 -1.00000 -0.97772 -0.92344 -0.89077 -0.74385 -0.71216 -0.68926 -0.66209 -0.61690 -0.61130 -0.56986 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1.12111 1.12603 1.14416 1.15747 1.16810 1.22232 1.22777 1.26295 1.29858 1.30901 1.35916 1.46075 1.66757 1.70882 1.73853 1.82605 22.38291 22.45453 22.48934 22.51461 22.58494 22.61400 22.61517 22.63681 22.64001 22.68468 41.51035 41.54201 41.55394 41.58691 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79945 -18.76765 -18.76306 -18.75534 -10.02360 -10.00006 -9.95806 -9.95297 -9.94819 -9.90790 -9.89639 -9.89457 -9.89227 -9.88527 -1.00000 -0.97772 -0.92344 -0.89077 -0.74385 -0.71216 -0.68926 -0.66209 -0.61690 -0.61130 -0.56986 -0.54187 -0.50740 -0.48913 -0.46119 -0.44858 -0.43193 -0.42433 -0.41621 -0.39860 -0.39332 -0.38136 -0.37513 -0.37329 -0.36923 -0.35521 -0.34538 -0.34476 -0.33622 -0.32780 -0.32257 -0.31950 -0.31133 -0.30153 -0.28996 -0.28454 -0.27194 -0.25160 -0.22391 -0.21585 -0.20661 -0.03999 0.04586 0.05184 0.06533 0.08814 0.09473 0.09836 0.10412 0.10738 0.11318 0.12050 0.12462 0.13061 0.13924 0.14299 0.15339 0.15790 0.16089 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13244 0.85929 0.94438 0.94231 1.11365 1.01948 1.26282 0.33104 0.26401 0.44641 1.13244 0.85927 0.94857 0.92928 1.13516 1.07649 1.18491 0.31931 0.32664 0.36072 1.13243 0.85925 0.95299 0.89823 0.97292 1.24695 1.18876 0.15094 0.47158 0.39456 1.13253 0.85917 0.97560 0.85480 1.30653 1.02239 1.04948 0.45385 0.37500 0.21967 1.17470 0.81377 0.76600 0.46297 0.83081 0.74853 0.82936 -0.00351 -0.01014 0.02490 1.17449 0.81409 0.75061 0.52034 0.78218 0.88798 0.86297 0.07436 0.03095 0.10661 1.17427 0.81416 0.72685 0.62172 0.84282 0.93302 0.89832 0.03468 0.22913 0.14064 1.17442 0.81412 0.74886 0.61158 0.94503 0.73543 0.90883 0.22828 0.06787 0.11643 1.17421 0.81426 0.72832 0.69218 0.93544 0.90391 0.88918 0.23702 0.18415 0.17425 1.17421 0.81418 0.72359 0.65964 0.85714 0.93849 0.90078 0.07872 0.21640 0.15851 1.17423 0.81433 0.72709 0.68808 0.92563 0.86400 0.93018 0.21135 0.13100 0.23432 1.17469 0.81392 0.80805 0.25466 0.85518 0.71551 0.84885 0.03805 0.16883 0.06848 1.17444 0.81421 0.75070 0.60496 0.72225 0.91790 0.93316 0.08280 0.09939 0.16235 1.17423 0.81441 0.72802 0.67373 0.92498 0.85880 0.93378 0.21701 0.11357 0.22654 0.51744 0.26821 0.51144 0.26431 0.51002 0.24524 0.51353 0.28673 0.51448 0.25569 0.50839 0.25538 0.50949 0.26195 0.50765 0.26915 0.50096 0.22502 0.50957 0.24258 0.50849 0.25372 0.50782 0.28330 0.50805 0.26663 0.51022 0.25612 0.51619 0.26159 0.50719 0.27660 0.50866 0.26406 0.50852 0.24268 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 O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.315833 -0.272785 -0.268616 -0.249026 0.362597 -0.004589 -0.415610 -0.350840 -0.732918 -0.521663 -0.700195 0.253770 -0.262155 -0.665073 0.214357 0.224251 0.244739 0.199740 0.229830 0.236223 0.228559 0.223202 0.274017 0.247856 0.237790 0.208886 0.225325 0.233659 0.222217 0.216217 0.227272 0.248795 0.00000 -2.02446523e-03 4.56083621e-01 -3.35395484e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0051 1.1592 -0.8525 1.4390 -68.1268 -83.2404 -89.8598 -5.5467 -2.3503 2.7527 12.2822 -2.8314 -9.4508 -5.5467 -2.3503 2.7527 45.7975 -5.6233 12.3353 3.4073 28.3441 13.0273 -13.2216 -3.9934 2.1878 -8.6447 -3751.0253 -826.6231 -468.3901 -79.2900 -69.8134 -35.0331 -66.7129 -106.4537 -63.8530 -866.9063 -812.8477 -213.4094 -9.0565 -17.0253 -4.2853 0 -691.888542 8.09E-9 1.375E-5 9.1315322,-2.1050795,-7.0264527,-4.1238358,-1.7473696,2.0465937 C01 [X(C10H18O4)] -0.0020245 0.4560836 -0.3353955 @ -0.000033218 -0.000009113 -0.000014850 0.000003002 -0.000023985 0.000026939 -0.000002983 -0.000021417 -0.000004040 0.000004908 -0.000012308 -0.000006317 -0.000023295 0.000068903 0.000018200 0.000038140 -0.000022639 -0.000039168 -0.000003566 -0.000013267 0.000002173 -0.000001311 -0.000006340 0.000009991 0.000019304 -0.000012273 -0.000008058 0.000020355 -0.000007043 -0.000000793 0.000004609 0.000026338 0.000014335 -0.000010290 0.000031241 -0.000002176 -0.000002507 0.000015290 -0.000001201 0.000006475 -0.000005510 -0.000010666 0.000015315 0.000000297 -0.000006036 -0.000000933 -0.000002868 0.000002783 -0.000005949 -0.000006784 0.000005077 -0.000010092 0.000002972 0.000013248 0.000000652 0.000003707 0.000001987 -0.000006106 0.000008191 0.000011175 -0.000003435 -0.000006808 0.000000681 -0.000001025 -0.000005384 0.000005426 -0.000004081 -0.000004066 -0.000006209 -0.000004759 0.000007366 -0.000003923 -0.000011385 0.000004411 0.000005799 -0.000001650 -0.000003560 0.000004050 0.000008221 -0.000002825 -0.000000178 0.000010552 -0.000002484 -0.000001366 -0.000006229 -0.000001503 -0.000007530 0.000001247 0.000001812 -0.000000122 0.000001745 0.000000275 -0.000006200 -0.000001709 -0.000000626 -0.000003031 184.10459999999995 AuxInfo=1/0/N:14,11,9,13,10,7,8,6,12,5,4,3,2,1/CRV:9.3,11.1/rA:32OOOO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s5;s2s6;s5;s7;s6;s3s4s10;s3;s13;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000221634 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:14,11,9,13,10,7,8,6,12,5,4,3,2,1/CRV:9.3,11.1/rA:32OOOO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s5;s2s6;s5;s7;s6;s3s4s10;s3;s13;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15071.inp" -scrdir="/scratch/" chk=000221634-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000221634 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000183 0.000052 0.100716 0.030559 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.404013e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 946.8142870263 176 408 176 55 55 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 32 32 32 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 0 184.10459999999995 AuxInfo=1/0/N:14,11,9,13,10,7,8,6,12,5,4,3,2,1/CRV:9.3,11.1/rA:32OOOO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s5;s2s6;s5;s7;s6;s3s4s10;s3;s13;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.375499 0.000000 5.220562 6.177762 0.000000 4.709449 5.173776 2.334040 0.000000 1.494332 1.485604 4.958493 4.386878 0.000000 1.492125 2.366116 6.528786 5.638386 2.420922 0.000000 2.456036 2.474323 3.722695 2.924336 1.541897 3.480204 0.000000 2.364925 1.475383 6.698063 5.425463 2.367540 1.542526 3.201171 0.000000 2.481814 2.429232 5.406254 5.391117 1.528010 3.457509 2.593507 3.582255 0.000000 2.929783 3.857315 2.398780 2.476891 2.570433 4.264505 1.542079 4.433845 3.199885 0.000000 2.455527 3.741085 6.851214 5.849350 3.679313 1.527140 4.368840 2.601821 4.818049 4.872083 0.000000 4.223928 4.985263 1.399551 1.253720 3.905761 5.405896 2.539812 5.421546 4.653585 1.518460 5.758766 0.000000 6.554031 7.435598 1.496670 2.767583 6.318605 7.772465 4.970509 7.863870 6.860237 3.791725 7.940222 2.463136 0.000000 6.893945 8.096718 2.492159 3.351275 6.972041 8.013422 5.725423 8.276166 7.660358 4.494007 7.891805 3.230866 1.531318 0.000000 2.120885 2.769964 7.339403 6.637878 2.935422 1.109601 4.262433 2.185288 3.536250 5.025305 2.185360 6.296582 8.654765 8.929526 0.000000 3.413010 2.754759 3.960740 3.199338 2.165506 4.337036 1.105825 3.779187 2.803076 2.189961 5.352038 2.895387 5.121443 6.110156 5.024611 0.000000 2.717766 2.630227 4.034905 2.582655 2.165608 3.387656 1.104441 2.909397 3.515803 2.167029 4.013905 2.670395 5.072720 5.658469 4.346361 1.777732 0.000000 2.818141 2.143406 6.382234 4.801715 2.826214 2.198282 3.120066 1.109514 4.251383 4.325029 2.724148 5.030210 7.397961 7.740010 3.095630 3.712140 2.461273 0.000000 3.325620 2.082345 7.776327 6.439501 3.285416 2.231312 4.207055 1.101093 4.273267 5.503879 3.157309 6.489169 8.931691 9.354711 2.456482 4.643818 3.914947 1.812419 0.000000 2.709133 2.644222 6.416672 6.369460 2.164728 3.337216 3.529882 3.621029 1.102116 4.173522 4.759043 5.659168 7.884141 8.603173 3.066292 3.806007 4.318415 4.504006 4.102571 0.000000 2.760836 3.402046 4.870344 5.309186 2.177013 4.012502 2.867610 4.409936 1.102986 2.899627 5.187302 4.368060 6.360655 7.138744 4.120434 3.165302 3.885917 4.983979 5.201241 1.790763 0.000000 3.440740 2.695163 5.636501 5.590540 2.172097 4.305245 2.858468 4.085361 1.104000 3.614030 5.715957 4.912041 7.031941 8.008858 4.401991 2.620036 3.806154 4.690237 4.669436 1.792914 1.795896 0.000000 2.461275 4.052377 2.852070 3.000724 2.709841 3.814467 2.165942 4.341730 3.416139 1.108752 4.192448 2.133930 4.192142 4.544111 4.564998 3.086418 2.570932 4.278261 5.430687 4.198663 3.028657 4.109724 0.000000 3.455864 4.319322 2.452107 3.287460 2.944060 4.893173 2.215660 5.126360 3.016583 1.103326 5.649951 2.144874 3.934839 4.814856 5.482107 2.520372 3.101617 5.186638 6.148133 4.022163 2.430036 3.317183 1.776553 0.000000 2.705230 4.484338 6.924996 6.245631 4.140310 2.174010 4.863906 3.540883 5.071396 5.070943 1.103342 5.998001 8.032902 7.871706 2.527310 5.908784 4.661973 3.756032 4.114232 4.952710 5.240965 6.077199 4.210684 5.745656 0.000000 3.425529 4.263088 7.897035 6.738729 4.514260 2.176787 5.267218 2.921174 5.630192 5.910446 1.105830 6.757308 8.943801 8.863043 2.533961 6.178571 4.824425 3.040721 3.105090 5.445376 6.110534 6.472969 5.280313 6.702009 1.788748 0.000000 2.712703 3.942600 6.264824 5.056088 3.791152 2.176579 4.077679 2.833925 5.119724 4.498898 1.104101 5.130686 7.218945 7.094792 3.103410 5.079115 3.510980 2.519762 3.547900 5.284980 5.436410 5.947451 3.855128 5.417451 1.788941 1.797083 0.000000 6.796043 7.364182 2.123231 2.440295 6.414975 7.911633 4.946644 7.793951 7.068539 4.050044 8.113007 2.583350 1.104285 2.189181 8.848527 4.951867 4.908098 7.229204 8.818278 8.124809 6.720734 7.130046 4.612696 4.324923 8.347648 9.057468 7.328050 0.000000 7.275644 8.140108 2.056205 3.754581 6.964332 8.576665 5.668783 8.694766 7.302983 4.433191 8.831702 3.285013 1.101801 2.197162 9.395047 5.709047 5.921195 8.306165 9.761121 8.334616 6.703965 7.400352 4.881991 4.315222 8.873076 9.864253 8.174395 1.810519 0.000000 7.971682 9.100269 3.446531 4.158217 8.020811 9.055551 6.721974 9.264418 8.719609 5.546308 8.884834 4.207670 2.170898 1.106024 9.994167 7.034855 6.600619 8.668050 10.329186 9.680475 8.205868 9.019999 5.641477 5.847386 8.879294 9.823631 8.039956 2.553790 2.538403 0.000000 6.864094 8.326703 2.725006 4.033014 7.088280 8.042756 6.004029 8.498965 7.657577 4.620580 7.884470 3.628277 2.183846 1.103726 8.882275 6.488918 6.055852 8.067956 9.593476 8.537813 7.014881 8.101580 4.481060 4.814856 7.712783 8.890600 7.177155 3.106497 2.551176 1.790141 0.000000 6.414999 7.619799 2.800687 2.890760 6.600385 7.393236 5.373607 7.632204 7.478980 4.301957 7.140062 3.049863 2.181782 1.102936 8.364810 5.868646 5.119884 7.011293 8.688542 8.380928 7.074100 7.892712 4.246007 4.861017 7.173998 8.055184 6.267202 2.512846 3.110055 1.788654 1.796143 0.000000 C10H18O4 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 0 184.10459999999995 AuxInfo=1/0/N:14,11,9,13,10,7,8,6,12,5,4,3,2,1/CRV:9.3,11.1/rA:32OOOO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s5;s2s6;s5;s7;s6;s3s4s10;s3;s13;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2653289 0.2845585 0.2620738 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= 7260 NPrTT= 36394 LenC2= 6557 LenP2D= 21479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.67D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 175 175 175 175 175 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -691.548410235147 -691.661502635023 -0.113092399876 -691.723238212678 -0.061735577655 -691.207034889818 0.516203322860 -691.843998285724 -0.636963395906 -691.885304619503 -0.041306333779 -691.888399058140 -0.003094438637 -691.888504531287 -0.000105473147 -691.888519758228 -0.000015226942 -691.888544634333 -0.000024876105 -691.888544334553 0.000000299779 -691.888544811321 -0.000000476768 -691.888544839097 -0.000000027776 -691.888544873787 -0.000000034690 -691.888544874264 -0.000000000476 -691.888544874281 -0.000000000018 -691.888544874292 -0.000000000011 -691.888544874 17 6.885836175386e+02 -3.511469593830e+03 1.184183144391e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 939524096 MDV= 818096471 LenX= 818096471 LenY= 818065054 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= 15576 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095597. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.72D-15 1.01D-09 XBig12= 1.16D+02 3.81D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.72D-15 1.01D-09 XBig12= 3.29D+01 1.96D+00. 96 vectors produced by pass 2 Test12= 6.72D-15 1.01D-09 XBig12= 8.49D-02 3.95D-02. 96 vectors produced by pass 3 Test12= 6.72D-15 1.01D-09 XBig12= 1.95D-05 3.98D-04. 47 vectors produced by pass 4 Test12= 6.72D-15 1.01D-09 XBig12= 9.23D-10 2.97D-06. 3 vectors produced by pass 5 Test12= 6.72D-15 1.01D-09 XBig12= 8.90D-14 2.16D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 434 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.193 -4.092 113.757 -3.951 3.925 102.565 196.036 -8.934 177.091 -12.070 15.332 189.292 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1488.500S Mon Dec 4 19:22:52 2017 -18.79944 -18.76766 -18.76306 -18.75534 -10.02359 -10.00006 -9.95806 -9.95297 -9.94818 -9.90790 -9.89639 -9.89457 -9.89227 -9.88528 -1.00000 -0.97772 -0.92344 -0.89077 -0.74385 -0.71215 -0.68926 -0.66209 -0.61690 -0.61130 -0.56986 -0.54187 -0.50740 -0.48913 -0.46119 -0.44858 -0.43193 -0.42434 -0.41621 -0.39860 -0.39332 -0.38136 -0.37513 -0.37328 -0.36923 -0.35521 -0.34538 -0.34476 -0.33622 -0.32779 -0.32257 -0.31950 -0.31133 -0.30153 -0.28996 -0.28454 -0.27194 -0.25160 -0.22390 -0.21585 -0.20661 -0.03999 0.04587 0.05185 0.06534 0.08814 0.09473 0.09836 0.10413 0.10738 0.11318 0.12050 0.12461 0.13061 0.13924 0.14299 0.15339 0.15791 0.16090 0.16916 0.17113 0.17539 0.17610 0.18430 0.19490 0.19713 0.19799 0.20164 0.20971 0.21808 0.22696 0.23524 0.24736 0.25299 0.25904 0.26794 0.27235 0.27853 0.28233 0.29464 0.30244 0.30853 0.31518 0.32528 0.33034 0.33182 0.35935 0.36461 0.37744 0.38706 0.39619 0.41027 0.41803 0.42988 0.44618 0.45401 0.46318 0.46382 0.50339 0.51331 0.51796 0.54221 0.58964 0.61238 0.63199 0.68831 0.75551 0.79008 0.80413 0.81064 0.82996 0.84060 0.85547 0.85594 0.86823 0.88448 0.91160 0.92754 0.93653 0.94188 0.98672 0.99467 1.00421 1.01835 1.03526 1.05142 1.06673 1.07900 1.08034 1.08861 1.09508 1.11139 1.12110 1.12603 1.14417 1.15748 1.16810 1.22233 1.22775 1.26296 1.29858 1.30901 1.35917 1.46077 1.66757 1.70882 1.73854 1.82605 22.38292 22.45453 22.48933 22.51461 22.58494 22.61400 22.61517 22.63681 22.64001 22.68468 41.51035 41.54200 41.55394 41.58691 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 O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.315836 -0.272800 -0.268627 -0.249047 0.362582 -0.004409 -0.415735 -0.350812 -0.732983 -0.521642 -0.700188 0.253804 -0.262025 -0.665121 0.214321 0.224267 0.244756 0.199722 0.229834 0.236239 0.228573 0.223239 0.274009 0.247852 0.237766 0.208850 0.225324 0.233610 0.222191 0.216211 0.227271 0.248802 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 O O O O C C C C C C C C C C -0.315836 -0.272800 -0.268627 -0.249047 0.362582 0.209912 0.053289 0.078744 -0.044932 0.000219 -0.028247 0.253804 0.193776 0.027162 0.00000 -1.25866414e-02 3.40778788e-01 -4.51802480e-01 1.45192830e+02 -4.09239758e+00 1.13757188e+02 -3.95085177e+00 3.92513366e+00 1.02564716e+02 -13.4861 -8.1352 -0.0005 0.0006 0.0006 5.0412 18.5056 23.1826 49.4225 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6350 21.8543 49.4155 61.8997 82.7044 105.0816 121.6619 163.4091 186.5382 197.4759 217.7418 221.6588 260.6000 276.8838 315.3354 329.8174 363.4770 414.6199 445.2606 463.9181 501.2201 568.1710 577.0399 620.5010 665.7322 731.4008 768.5608 784.5198 804.8516 817.8915 836.3900 888.9927 898.2446 925.5773 948.2574 969.8428 994.2318 1013.1640 1061.6141 1067.2069 1091.9135 1094.1043 1107.2553 1126.2711 1140.5092 1155.2746 1156.1124 1190.0058 1208.7870 1232.5943 1278.1191 1281.5552 1291.6891 1303.1108 1310.9609 1350.3060 1359.1314 1366.7994 1383.1655 1388.8430 1392.6975 1441.7505 1456.2033 1457.7946 1459.8498 1461.1081 1462.5322 1466.5954 1469.9549 1479.1027 1484.1993 1638.9652 2967.0279 2980.1963 2990.0790 2992.1479 2992.8070 3000.5188 3010.3380 3028.4714 3060.1595 3082.8347 3085.9567 3087.0909 3092.3750 3095.3534 3100.9668 3101.3348 3110.3770 3118.5068 4.5175 3.5702 3.3377 4.3361 2.8071 2.7496 2.8416 2.3706 1.3843 1.5587 1.0964 1.7465 2.2788 3.2153 2.7268 3.1056 2.9885 3.2027 2.4425 3.5181 3.3653 3.3303 3.2200 4.9029 3.7623 5.6443 1.8707 1.8142 1.8034 2.0170 3.7065 2.0965 2.9990 2.1857 1.5100 1.9895 3.5115 2.8291 2.5373 2.7564 1.8916 2.2083 2.2195 1.9099 2.1647 1.8203 1.9661 1.3694 1.7942 1.9549 1.1302 1.4437 1.3312 1.3052 1.2808 1.3160 1.5260 1.6081 1.2829 1.2346 1.2549 1.0799 1.0958 1.0740 1.0523 1.0563 1.0445 1.0760 1.0779 1.0506 1.0512 8.8337 1.0755 1.0764 1.0365 1.0366 1.0626 1.0362 1.0597 1.0595 1.0972 1.1007 1.0988 1.0973 1.1032 1.0989 1.0995 1.1003 1.1002 1.1059 0.0008 0.0010 0.0048 0.0098 0.0113 0.0179 0.0248 0.0373 0.0284 0.0358 0.0306 0.0506 0.0912 0.1452 0.1598 0.1990 0.2326 0.3244 0.2853 0.4461 0.4981 0.6334 0.6317 1.1122 0.9824 1.7790 0.6511 0.6579 0.6883 0.7949 1.5277 0.9762 1.4257 1.1032 0.8000 1.1026 2.0451 1.7110 1.6848 1.8497 1.3288 1.5575 1.6032 1.4274 1.6590 1.4314 1.5483 1.1426 1.5446 1.7499 1.0878 1.3971 1.3086 1.3059 1.2970 1.4138 1.6609 1.7699 1.4461 1.4031 1.4341 1.3226 1.3691 1.3448 1.3213 1.3287 1.3163 1.3636 1.3722 1.3543 1.3643 13.9809 5.5782 5.6328 5.4598 5.4677 5.6075 5.4967 5.6578 5.7254 6.0538 6.1634 6.1652 6.1611 6.2156 6.2033 6.2291 6.2351 6.2713 6.3365 2.0819 1.3037 1.6426 0.6432 0.3816 4.2835 2.2153 3.5992 0.6620 1.9124 1.2236 1.2429 1.4800 4.1500 14.6974 2.7923 5.5938 7.5764 3.9472 10.8126 16.8664 2.3945 7.2649 2.3263 3.2068 8.5430 26.8090 18.3346 13.3913 9.7944 33.5049 16.2189 11.4278 1.7693 0.7168 9.9918 95.0068 51.0244 44.7401 26.7915 2.8397 76.4971 177.5571 14.5341 93.5817 9.5756 43.6440 39.4064 52.6268 46.4427 1.7547 134.0502 20.7430 16.0958 4.1440 1.3431 3.6380 12.4013 46.8072 20.8732 19.6624 11.0923 19.3722 9.7872 10.4137 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