Gaussian 09 GINC-KIMIK2029 CBGUSER 000243713 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 208.12599999999992 0 1 AuxInfo=1/0/N:15,16,13,14,9,10,7,8,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,13.1,14.1/rA:36OOO1O1CCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8s9;s1s3;s2s4;s11;s12;s13;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13199.inp" -scrdir="/scratch/" chk=000243713.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 000243713 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 5 11 6 12 11 12 6 7 17 8 18 9 19 20 10 21 22 10 23 24 25 26 13 14 15 27 28 16 29 30 31 32 33 34 35 36 1.4685 1.3756 1.4684 1.3756 1.2069 1.2069 1.5443 1.5295 1.1159 1.5295 1.1159 1.5346 1.1086 1.1077 1.5346 1.1086 1.1077 1.5339 1.1052 1.1088 1.1052 1.1088 1.5068 1.5068 1.5221 1.1127 1.1121 1.5221 1.1127 1.1121 1.1006 1.0965 1.0971 1.1006 1.0965 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 1 1 1 6 6 7 2 2 2 5 5 8 5 5 5 9 9 19 6 6 6 10 10 21 7 7 7 10 10 23 8 8 8 9 9 25 1 1 3 2 2 4 11 11 11 15 15 27 12 12 12 16 16 29 13 13 13 31 31 32 14 14 14 34 34 35 1 2 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 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 11 12 6 7 17 7 17 17 5 8 18 8 18 18 9 19 20 19 20 20 10 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 3 13 13 4 14 14 15 27 28 27 28 28 16 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 120.6951 120.715 109.8919 103.0542 106.7682 113.2972 110.5884 112.7576 109.921 103.0477 106.7578 113.2915 110.5837 112.757 111.7578 108.4704 109.4861 110.272 109.9068 106.8115 111.7563 108.4699 109.4865 110.2715 109.9069 106.8138 111.286 109.915 109.0821 110.1685 109.8195 106.4456 111.2857 109.9148 109.0824 110.1683 109.8199 106.4455 122.522 107.8054 129.6724 122.5285 107.8013 129.67 110.7723 108.1229 110.4179 110.6918 111.0019 105.6791 110.7732 108.1228 110.4175 110.6926 111.0025 105.6772 111.3376 111.1266 111.8265 107.59 107.1478 107.5921 111.3373 111.1273 111.8265 107.5905 107.1462 107.5928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 11 11 11 5 5 12 12 12 6 6 1 1 1 7 7 7 17 17 17 1 1 1 6 6 6 17 17 17 2 2 2 5 5 5 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 1 1 1 3 3 3 2 2 2 4 4 4 11 11 11 27 27 27 28 28 28 12 12 12 29 29 29 30 30 30 1 1 1 1 1 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 5 5 5 11 11 6 6 6 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 6 7 17 3 13 5 8 18 4 14 2 8 18 2 8 18 2 8 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 10 23 24 10 23 24 10 23 24 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 8 25 26 15 27 28 15 27 28 16 29 30 16 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 62.0351 -176.924 -57.9382 -7.3134 172.8198 61.8938 -177.0614 -58.0839 -7.3146 172.8178 -178.9226 66.4037 -61.297 66.4108 -48.2629 -175.9635 -61.2991 -175.9729 56.3265 -68.4785 169.7435 53.5343 50.2148 -71.5631 172.2276 176.7865 55.0086 -61.2007 -68.4999 169.7242 53.5123 50.2214 -71.5545 172.2336 176.7814 55.0055 -61.2065 -54.9294 -177.2536 66.3904 65.8048 -56.5194 -172.8754 -176.7002 60.9756 -55.3804 -54.9389 -177.2625 66.3815 65.7934 -56.5303 -172.8863 -176.7091 60.9672 -55.3888 57.4842 179.6613 -63.4045 179.6618 -58.1611 58.7731 -63.404 58.7731 175.7073 137.8874 -100.661 14.5058 -41.9667 79.4849 -165.3483 137.964 -100.583 14.5813 -41.8911 79.562 -165.2737 52.9456 172.8639 -66.8847 -66.9809 52.9374 173.1888 175.99 -64.0917 56.1597 52.9288 172.8481 -66.8992 -66.9987 52.9206 173.1732 175.9736 -64.107 56.1456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 216 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 36 36 36 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= 9316 NPrTT= 46756 LenC2= 8509 LenP2D= 27697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.90D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00315 0.00424 0.00474 0.00506 0.00509 0.00626 0.00676 0.00784 0.00798 0.01948 0.02015 0.02029 0.02161 0.03644 0.03829 0.03920 0.03974 0.03984 0.04232 0.04528 0.04635 0.04818 0.04875 0.04944 0.05270 0.05323 0.05614 0.05624 0.05644 0.05646 0.05658 0.05689 0.05948 0.06878 0.07419 0.07865 0.08026 0.08027 0.08214 0.08454 0.08498 0.09557 0.09600 0.10429 0.12027 0.13098 0.13204 0.13596 0.15049 0.15581 0.16000 0.16000 0.16009 0.16011 0.16189 0.16611 0.17806 0.21017 0.21939 0.22092 0.22644 0.24998 0.25003 0.25015 0.25653 0.25688 0.27407 0.27824 0.27883 0.29026 0.29266 0.29912 0.30166 0.31442 0.31677 0.31985 0.32151 0.32327 0.32362 0.32398 0.32482 0.32674 0.32724 0.32726 0.32752 0.32850 0.32928 0.33100 0.33108 0.33611 0.33637 0.33882 0.34010 0.34069 0.34202 0.35180 0.35933 0.39165 0.42374 0.49924 0.87050 1.01445 RFO step: Lambda=-3.43362748D-07. 1 2 3 0.00127459 0.00000218 0.00000000 0.00000103 0.00000040 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.84072 2.65165 2.84079 2.65163 2.36376 2.36377 2.91058 2.90715 2.08767 2.90711 2.08767 2.92237 2.09340 2.08813 2.92238 2.09341 2.08811 2.92622 2.09084 2.09393 2.09084 2.09393 2.87473 2.87474 2.90959 2.09482 2.08834 2.90956 2.09481 2.08837 2.08446 2.08657 2.08584 2.08446 2.08657 2.08583 2.03735 2.03745 1.81447 1.92156 1.88432 1.97504 1.93113 1.93200 1.81423 1.92182 1.88430 1.97504 1.93107 1.93205 1.96035 1.86793 1.90309 1.91246 1.94641 1.86978 1.96040 1.86786 1.90313 1.91240 1.94645 1.86978 1.93711 1.91272 1.91061 1.92568 1.90816 1.86823 1.93713 1.91268 1.91064 1.92569 1.90817 1.86820 2.15054 1.92215 2.21045 2.15057 1.92210 2.21048 1.96794 1.87244 1.89146 1.92880 1.95159 1.84582 1.96799 1.87251 1.89137 1.92891 1.95151 1.84577 1.93495 1.92610 1.93950 1.89632 1.87490 1.89044 1.93500 1.92609 1.93948 1.89630 1.87489 1.89045 2.63806 -1.52451 0.58640 -0.02162 3.11009 2.63748 -1.52509 0.58602 -0.02210 3.11098 -2.96171 1.23674 -0.94296 1.23691 -0.84783 -3.02753 -0.94278 -3.02752 1.07597 -1.13798 3.04560 1.02861 0.88392 -1.21568 3.05051 3.06313 0.96354 -1.05346 -1.13796 3.04573 1.02875 0.88382 -1.21568 3.05053 3.06299 0.96349 -1.05349 -0.95320 -3.08446 1.15470 1.12042 -1.01084 -3.05487 -3.09555 1.05637 -0.98766 -0.95312 -3.08437 1.15483 1.12040 -1.01086 -3.05484 -3.09559 1.05634 -0.98764 0.98447 3.10813 -1.12493 3.10817 -1.05136 0.99877 -1.12488 0.99878 3.04891 2.89152 -1.26410 0.72152 -0.26038 1.86718 -2.43038 2.89205 -1.26335 0.72220 -0.25842 1.86937 -2.42827 0.97034 3.07223 -1.11347 -1.12509 0.97680 3.07428 3.10693 -1.07437 1.02312 0.97089 3.07278 -1.11293 -1.12474 0.97715 3.07463 3.10732 -1.07397 1.02351 0.00005 -0.00005 0.00003 -0.00004 0.00026 0.00025 -0.00002 0.00001 -0.00004 0.00000 -0.00004 0.00005 0.00000 0.00002 0.00005 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00004 -0.00003 -0.00002 0.00004 -0.00003 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00004 0.00000 0.00004 0.00002 0.00002 -0.00003 -0.00004 0.00000 0.00004 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00005 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00005 0.00004 0.00003 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00011 0.00021 0.00011 0.00021 0.00016 0.00016 -0.00017 0.00003 -0.00010 0.00004 -0.00010 0.00005 0.00000 0.00004 0.00005 0.00000 0.00004 0.00003 -0.00003 0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00005 0.00000 -0.00001 -0.00005 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00018 -0.00008 -0.00002 0.00008 0.00010 -0.00024 0.00017 -0.00006 -0.00003 0.00008 0.00012 -0.00026 -0.00002 -0.00006 0.00000 0.00002 0.00006 0.00000 -0.00002 -0.00006 0.00000 0.00002 0.00006 0.00000 -0.00002 -0.00001 -0.00011 0.00005 0.00001 0.00007 -0.00001 -0.00001 -0.00011 0.00006 0.00001 0.00007 0.00006 -0.00001 -0.00005 0.00005 -0.00001 -0.00004 -0.00006 -0.00026 0.00002 -0.00004 0.00015 0.00019 -0.00006 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0.00009 0.00027 -0.00033 -0.00021 0.00010 0.00010 0.00005 -0.00002 -0.00008 0.00022 -0.00012 -0.00012 0.00015 -0.00003 -0.00008 0.00021 -0.00007 -0.00017 0.00015 0.00010 -0.00001 -0.00018 -0.00018 0.00008 0.00020 0.00008 0.00001 -0.00021 -0.00017 0.00007 0.00022 -0.00012 0.00024 -0.00012 -0.00014 0.00025 -0.00012 0.00004 -0.00050 0.00010 -0.00003 0.00017 0.00020 0.00002 -0.00051 0.00013 -0.00005 0.00020 0.00021 -0.00025 -0.00024 0.00001 0.00025 0.00013 0.00012 -0.00026 -0.00024 0.00002 0.00025 0.00013 0.00013 -0.00136 -0.00124 -0.00134 -0.00089 -0.00124 -0.00119 -0.00109 -0.00135 -0.00022 -0.00166 -0.00023 -0.00005 -0.00028 -0.00022 -0.00004 -0.00027 -0.00041 -0.00023 -0.00046 -0.00027 -0.00004 -0.00028 -0.00012 0.00010 -0.00013 0.00003 0.00025 0.00001 -0.00026 -0.00010 -0.00034 -0.00007 0.00008 -0.00016 0.00018 0.00034 0.00010 0.00025 0.00042 0.00029 0.00005 0.00022 0.00009 0.00007 0.00025 0.00012 0.00023 0.00039 0.00023 0.00007 0.00022 0.00007 0.00011 0.00026 0.00011 -0.00026 -0.00031 -0.00010 -0.00033 -0.00038 -0.00017 -0.00015 -0.00019 0.00002 0.00093 0.00057 0.00061 0.00057 0.00021 0.00024 0.00144 0.00103 0.00108 -0.00006 -0.00047 -0.00042 0.00048 0.00047 0.00048 0.00112 0.00111 0.00111 0.00077 0.00076 0.00077 0.00041 0.00039 0.00040 0.00109 0.00107 0.00109 0.00074 0.00072 0.00073 2.84092 2.65150 2.84093 2.65148 2.36413 2.36413 2.91047 2.90719 2.08756 2.90713 2.08757 2.92257 2.09340 2.08819 2.92258 2.09341 2.08819 2.92629 2.09080 2.09388 2.09081 2.09388 2.87479 2.87479 2.90957 2.09487 2.08832 2.90955 2.09485 2.08834 2.08439 2.08657 2.08582 2.08439 2.08657 2.08582 2.03718 2.03721 1.81460 1.92144 1.88410 1.97512 1.93115 1.93209 1.81450 1.92149 1.88409 1.97514 1.93117 1.93211 1.96033 1.86784 1.90330 1.91234 1.94628 1.86993 1.96036 1.86778 1.90333 1.91234 1.94628 1.86993 1.93721 1.91271 1.91043 1.92550 1.90824 1.86843 1.93721 1.91269 1.91043 1.92552 1.90824 1.86842 2.15042 1.92238 2.21033 2.15042 1.92235 2.21036 1.96798 1.87194 1.89156 1.92877 1.95177 1.84603 1.96800 1.87200 1.89149 1.92886 1.95171 1.84598 1.93470 1.92586 1.93951 1.89657 1.87503 1.89056 1.93474 1.92585 1.93950 1.89656 1.87501 1.89058 2.63670 -1.52575 0.58505 -0.02251 3.10885 2.63628 -1.52618 0.58467 -0.02233 3.10931 -2.96193 1.23668 -0.94324 1.23669 -0.84788 -3.02781 -0.94318 -3.02775 1.07551 -1.13825 3.04556 1.02833 0.88380 -1.21558 3.05038 3.06316 0.96379 -1.05345 -1.13821 3.04563 1.02841 0.88375 -1.21560 3.05037 3.06317 0.96382 -1.05340 -0.95295 -3.08404 1.15499 1.12047 -1.01062 -3.05478 -3.09548 1.05662 -0.98754 -0.95289 -3.08399 1.15506 1.12046 -1.01063 -3.05477 -3.09548 1.05660 -0.98753 0.98421 3.10782 -1.12503 3.10784 -1.05174 0.99860 -1.12502 0.99859 3.04892 2.89245 -1.26353 0.72213 -0.25982 1.86739 -2.43014 2.89349 -1.26232 0.72328 -0.25848 1.86889 -2.42869 0.97082 3.07270 -1.11300 -1.12397 0.97790 3.07539 3.10771 -1.07360 1.02389 0.97129 3.07317 -1.11252 -1.12365 0.97823 3.07572 3.10806 -1.07324 1.02424 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000261 0.000031 0.005928 0.001274 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.834769e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 5 11 6 12 11 12 6 7 17 8 18 9 19 20 10 21 22 10 23 24 25 26 13 14 15 27 28 16 29 30 31 32 33 34 35 36 1.5032 1.4032 1.5033 1.4032 1.2508 1.2509 1.5402 1.5384 1.1047 1.5384 1.1047 1.5465 1.1078 1.105 1.5465 1.1078 1.105 1.5485 1.1064 1.1081 1.1064 1.1081 1.5212 1.5212 1.5397 1.1085 1.1051 1.5397 1.1085 1.1051 1.103 1.1042 1.1038 1.103 1.1042 1.1038 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 1 1 1 6 6 7 2 2 2 5 5 8 5 5 5 9 9 19 6 6 6 10 10 21 7 7 7 10 10 23 8 8 8 9 9 25 1 1 3 2 2 4 11 11 11 15 15 27 12 12 12 16 16 29 13 13 13 31 31 32 14 14 14 34 34 35 1 2 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 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 11 12 6 7 17 7 17 17 5 8 18 8 18 18 9 19 20 19 20 20 10 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 3 13 13 4 14 14 15 27 28 27 28 28 16 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 116.7318 116.7374 103.9613 110.0972 107.9635 113.1614 110.6459 110.6955 103.9479 110.1123 107.9622 113.1612 110.642 110.6986 112.32 107.0244 109.0388 109.576 111.5208 107.1306 112.3225 107.0203 109.0412 109.5726 111.5232 107.1306 110.9881 109.5911 109.4701 110.3334 109.3294 107.0416 110.9892 109.5883 109.4716 110.3341 109.3304 107.04 123.2168 110.1308 126.6496 123.2183 110.1283 126.6513 112.7548 107.2831 108.3727 110.5119 111.8181 105.7579 112.7573 107.2871 108.3673 110.5186 111.8133 105.7549 110.8645 110.3574 111.1252 108.651 107.424 108.3142 110.8675 110.357 111.1238 108.6502 107.4231 108.3148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 11 11 11 5 5 12 12 12 6 6 1 1 1 7 7 7 17 17 17 1 1 1 6 6 6 17 17 17 2 2 2 5 5 5 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 1 1 1 3 3 3 2 2 2 4 4 4 11 11 11 27 27 27 28 28 28 12 12 12 29 29 29 30 30 1 1 1 1 1 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 5 5 5 11 11 6 6 6 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 6 7 17 3 13 5 8 18 4 14 2 8 18 2 8 18 2 8 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 10 23 24 10 23 24 10 23 24 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 8 25 26 15 27 28 15 27 28 16 29 30 16 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 151.1495 -87.3478 33.598 -1.2388 178.1949 151.1164 -87.3812 33.5766 -1.2664 178.2458 -169.6932 70.8599 -54.0276 70.8695 -48.5774 -173.4649 -54.0171 -173.464 61.6485 -65.2017 174.5003 58.9349 50.6448 -69.6532 174.7814 175.5046 55.2065 -60.3588 -65.2001 174.5074 58.943 50.6394 -69.6532 174.7825 175.4963 55.2037 -60.3607 -54.6144 -176.7266 66.1592 64.1952 -57.917 -175.0312 -177.3622 60.5256 -56.5886 -54.6096 -176.7216 66.1668 64.1941 -57.9179 -175.0295 -177.3641 60.5239 -56.5877 56.406 178.0826 -64.4539 178.0849 -60.2384 57.2251 -64.4507 57.226 174.6895 165.6716 -72.4278 41.3399 -14.9189 106.9817 -139.2506 165.7023 -72.3845 41.3791 -14.8063 107.1069 -139.1295 55.5964 176.0257 -63.7974 -64.4628 55.9664 176.1434 178.0141 -61.5566 58.6204 55.6276 176.0575 -63.766 -64.443 55.9868 176.1633 178.0365 -61.5337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13234 0.85929 0.94576 0.89809 1.03177 1.17886 1.23313 0.22451 0.34221 0.43625 1.13234 0.85929 0.94575 0.89804 1.03187 1.17895 1.23299 0.22459 0.34246 0.43588 1.13244 0.85923 0.97295 0.83370 1.26066 1.11204 1.04465 0.37185 0.29333 0.32880 1.13244 0.85923 0.97294 0.83371 1.26058 1.11188 1.04490 0.37181 0.29384 0.32836 1.17444 0.81398 0.74357 0.61325 0.67123 0.96921 0.91238 -0.00363 0.12591 0.05992 1.17444 0.81398 0.74357 0.61316 0.67129 0.96912 0.91238 -0.00347 0.12611 0.05983 1.17425 0.81416 0.72354 0.63983 0.92326 0.85343 0.89992 0.22343 0.03458 0.16376 1.17425 0.81416 0.72354 0.63981 0.92327 0.85343 0.89990 0.22340 0.03459 0.16375 1.17427 0.81427 0.72282 0.62033 0.91299 0.88436 0.87084 0.18435 0.13486 0.07649 1.17427 0.81427 0.72283 0.62033 0.91295 0.88436 0.87088 0.18434 0.13476 0.07658 1.17458 0.81393 0.81108 0.21501 0.92452 0.78947 0.76082 0.01491 0.10574 0.11428 1.17458 0.81393 0.81108 0.21502 0.92452 0.78912 0.76117 0.01484 0.10599 0.11403 1.17421 0.81423 0.72501 0.64700 0.85142 0.94156 0.90266 0.09835 0.20777 0.13530 1.17421 0.81423 0.72501 0.64697 0.85139 0.94158 0.90267 0.09829 0.20786 0.13531 1.17421 0.81441 0.72561 0.67585 0.90880 0.93470 0.88104 0.19761 0.22987 0.14420 1.17421 0.81441 0.72561 0.67584 0.90876 0.93471 0.88107 0.19753 0.22993 0.14420 0.50672 0.17930 0.50677 0.17942 0.51154 0.28100 0.51145 0.26905 0.51154 0.28101 0.51145 0.26904 0.51594 0.28022 0.51192 0.27318 0.51594 0.28022 0.51192 0.27319 0.50495 0.26156 0.50632 0.24888 0.50495 0.26153 0.50631 0.24888 0.50932 0.24632 0.51395 0.26153 0.51339 0.26740 0.50931 0.24631 0.51395 0.26154 0.51339 0.26740 0.0002 -2.7738 0.0047 2.7738 -80.8674 -104.1881 -94.8510 0.0112 2.3851 0.0156 12.4347 -10.8859 -1.5488 0.0112 2.3851 0.0156 -0.0258 -20.8655 0.0522 0.0667 14.4580 0.0143 -0.0282 0.4648 0.0578 12.8625 -3739.6227 -1337.5951 -543.4546 -0.2200 108.8676 -0.2344 0.3154 73.8201 0.2375 -909.5482 -774.3485 -301.3147 0.1236 41.6140 -0.1734 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 0 208.12599999999992 AuxInfo=1/0/N:15,16,13,14,9,10,7,8,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,13.1,14.1/rA:36OOO1O1CCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8s9;s1s3;s2s4;s11;s12;s13;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.684589 0.000000 2.335935 4.957087 0.000000 4.957237 2.335946 6.453581 0.000000 1.503246 2.397563 2.780536 4.160022 0.000000 2.397755 1.503282 4.160291 2.780705 1.540215 0.000000 2.493129 3.010792 3.383135 5.150945 1.538397 2.569602 0.000000 3.010906 2.493369 5.150879 3.384276 2.569582 1.538376 2.986382 0.000000 3.053989 3.627759 4.526229 5.504133 2.562268 2.990609 1.546452 2.550462 0.000000 3.627633 3.054306 5.503411 4.527456 2.990590 2.562291 2.550441 1.546457 1.548489 0.000000 1.403194 4.770548 1.250849 6.068754 2.475144 3.656000 3.253002 4.410169 4.049728 4.905165 0.000000 4.770603 1.403185 6.068649 1.250853 3.655734 2.475241 4.410077 3.253663 4.905542 4.050482 5.854191 0.000000 2.398426 6.029022 2.480020 7.040621 3.801476 4.735155 4.516343 5.203128 4.960726 5.774710 1.521244 7.021688 0.000000 6.028727 2.398383 7.039638 2.480044 4.734597 3.801534 5.202881 4.517317 5.775307 4.961992 7.021055 1.521246 8.303949 0.000000 3.759662 7.227536 2.910090 8.200778 5.011734 6.044478 5.718365 6.675060 6.340003 7.244811 2.548869 8.181105 1.539689 9.399233 0.000000 7.227365 3.759705 8.200184 2.909928 6.044033 5.011825 6.674873 5.719236 7.245351 6.341119 8.180717 2.548894 9.399618 1.539675 10.426602 0.000000 2.122399 2.584302 2.421583 4.294511 1.104748 2.189208 2.188235 3.521345 3.520416 3.981571 2.570466 3.715794 4.039729 4.629128 4.983379 5.852067 0.000000 2.584585 2.122413 4.295262 2.421467 2.189158 1.104748 3.521335 2.188255 3.981563 3.520452 3.716361 2.570474 4.630276 4.039596 5.853007 4.983321 2.549728 0.000000 3.428229 2.706538 4.065660 5.022370 2.142838 2.859691 1.107779 3.393447 2.183273 2.824515 4.154783 4.068626 5.517758 4.561436 6.642490 6.074351 2.453043 3.867070 0.000000 2.719617 3.988709 2.890599 6.124271 2.167195 3.509374 1.104993 3.988009 2.205957 3.521125 2.996508 5.384777 4.232792 6.122995 5.253532 7.580931 2.516373 4.334278 1.780253 0.000000 2.706605 3.428381 5.022342 4.066713 2.859611 2.142768 3.393416 1.107785 2.824482 2.183238 4.068731 4.155347 4.561711 5.518581 6.074538 6.643262 3.867009 2.452990 4.070203 4.216540 0.000000 3.988879 2.720003 6.124401 2.892324 3.509368 2.167198 3.988013 1.104981 3.521150 2.205983 5.385004 2.997536 6.123523 4.234330 7.581381 5.254928 4.334323 2.516442 4.216591 5.032688 1.780247 0.000000 4.055646 4.398155 5.228380 6.379372 3.511746 4.001389 2.182458 3.512817 1.106424 2.193779 4.890541 5.668008 5.781012 6.337462 7.086292 7.847328 4.348028 5.036086 2.501588 2.546404 3.835356 4.370496 0.000000 2.761220 4.356113 4.359664 6.008466 2.857449 3.381000 2.182114 2.823584 1.108059 2.182081 3.665121 5.591703 4.277142 6.626210 5.695078 8.042529 3.871292 4.185470 3.095732 2.520534 2.645674 3.841299 1.780605 0.000000 4.397973 4.056004 6.378561 5.229898 4.001346 3.511733 3.512807 2.182429 2.193789 1.106427 5.667560 4.891466 6.336695 5.782661 7.846630 7.087785 5.036071 4.348020 3.835409 4.370479 2.501508 2.546387 2.540590 2.506781 0.000000 4.356080 2.761689 6.007807 4.360964 3.381076 2.857570 2.823602 2.182139 2.182095 1.108061 5.591403 3.666014 6.625727 4.278711 8.042092 5.696421 4.185596 3.871441 2.645754 3.841322 3.095725 2.520588 2.506779 3.093769 1.780591 0.000000 2.731184 6.399189 3.081177 7.556020 4.116476 5.068700 4.501629 5.255843 4.664382 5.598405 2.131909 7.483899 1.108533 8.758476 2.189890 9.946729 4.558203 5.140710 5.575355 4.150305 4.539653 6.224093 5.365660 3.814685 6.017055 6.525646 0.000000 2.509002 5.956151 3.247518 6.619242 3.977412 4.565584 4.910372 4.935479 5.208160 5.746784 2.143644 6.789625 1.105103 8.173209 2.203786 9.166436 4.306768 4.262564 5.903018 4.857703 4.172014 5.726061 6.136507 4.506790 6.241246 6.642502 1.765072 0.000000 6.398998 2.730822 7.554688 3.081964 5.068053 4.116591 5.255330 4.502948 5.599022 4.665885 7.483217 2.131956 8.758464 1.108524 9.946303 2.189955 5.139352 4.558295 4.538807 6.223272 5.576658 4.152359 6.017757 6.526326 5.367773 3.816318 9.089904 8.652491 0.000000 5.955331 2.509111 6.617500 3.247038 4.564749 3.977308 4.935233 4.911248 5.747480 5.209601 6.788278 2.143586 8.172344 1.105118 9.165090 2.203724 4.260968 4.306245 4.171994 5.725418 5.903570 4.859126 6.242278 6.642899 6.138316 4.508822 8.651603 8.176483 1.765041 0.000000 4.131887 7.503662 2.751264 8.726341 5.207469 6.436056 5.688524 7.114678 6.410609 7.493899 2.784166 8.558769 2.190235 9.669773 1.103050 10.768472 5.092894 6.390931 6.558508 5.034126 6.613219 8.092285 7.028021 5.823935 8.133412 8.229138 2.569948 3.117614 10.186560 9.323849 0.000000 4.569594 8.132711 3.989328 8.988228 5.927420 6.865074 6.599941 7.342988 7.049921 7.925972 3.499745 9.056493 2.184639 10.333835 1.104164 11.341584 5.999057 6.631774 7.577797 6.147786 6.619944 8.216671 7.777745 6.285212 8.417905 8.799443 2.508574 2.561740 10.861246 10.159037 1.793015 0.000000 4.037051 7.198177 3.022110 7.983445 5.165067 6.104233 6.083447 6.922341 6.865397 7.650814 2.851788 8.024121 2.194076 9.216575 1.103777 10.123433 4.950147 5.759013 6.913671 5.700200 6.393370 7.753905 7.682911 6.334721 8.336185 8.376664 3.111449 2.554746 9.869925 8.966132 1.778818 1.789814 0.000000 7.504228 4.132059 8.726625 2.752015 6.436098 5.207964 7.114702 5.689657 7.494532 6.411687 8.559278 2.784481 9.671229 2.190260 10.769645 1.103050 6.390586 5.093514 6.613032 8.092134 6.559758 5.035725 8.134032 8.229853 7.029445 5.824932 10.188076 9.326293 2.569943 3.117606 11.200873 11.621475 10.486698 0.000000 8.132279 4.569554 8.986924 3.989330 6.864384 5.927467 7.342630 6.601047 7.926626 7.051367 9.055614 3.499776 10.333730 2.184621 11.340950 1.104166 6.630378 5.998906 6.619553 8.215931 7.578789 6.149569 8.418775 8.799992 7.779750 6.286938 10.861195 10.159993 2.508779 2.561511 11.619556 12.286202 11.042333 1.793008 0.000000 7.197642 4.037116 7.982986 3.020842 6.103662 5.164838 6.922184 6.083749 7.651129 6.866121 8.023526 2.851550 9.216664 2.194045 10.123186 1.103775 5.758130 4.949577 6.393472 7.753534 6.913720 5.700869 8.336761 8.376704 7.683850 6.335857 9.870048 8.967104 3.111484 2.554784 10.485335 11.042707 9.712107 1.778806 1.789820 0.000000 0.8590713 0.2418031 0.2160186 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= 197 197 197 197 197 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9316 NPrTT= 46756 LenC2= 8305 LenP2D= 26771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.93D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 196 196 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -768.775603760209 -768.756039754036 0.019564006173 -769.056741592764 -0.300701838728 -768.943471391793 0.113270200971 -769.173175725840 -0.229704334047 -769.207836640223 -0.034660914383 -769.208210578517 -0.000373938293 -769.208252915341 -0.000042336824 -769.208255321168 -0.000002405827 -769.208205029794 0.000050291374 -769.208205404515 -0.000000374722 -769.208205206820 0.000000197695 -769.208205513307 -0.000000306487 -769.208205521406 -0.000000008099 -769.208205521605 -0.000000000199 -769.208205521661 -0.000000000056 -769.208205521667 -0.000000000006 -769.208205522 17 7.662801436199e+02 -4.205264984672e+03 1.465880857297e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.40732307e-05 -1.09128277e+00 1.85829898e-03 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007887998 -0.017870425 -0.007942198 0.007904867 -0.017831094 0.007991092 0.020580126 0.056906188 0.034806626 -0.020587165 0.056778329 -0.035001421 0.003255219 0.007383185 -0.009742319 -0.003276967 0.007379999 0.009725571 0.008137747 0.000452499 -0.006898442 -0.008148934 0.000453621 0.006895961 -0.003574243 -0.006215715 -0.002209763 0.003580657 -0.006199183 0.002217129 -0.023709644 -0.043601196 -0.031321433 0.023730250 -0.043475790 0.031476089 -0.009085769 -0.002010998 -0.007380409 0.009086863 -0.001986167 0.007368655 -0.007800585 0.006897103 0.006538062 0.007795729 0.006893500 -0.006544316 0.000327431 -0.007002216 0.005452043 -0.000337296 -0.006988671 -0.005433702 -0.000129491 -0.000945650 0.000604025 0.000688250 0.002755602 0.001449255 0.000133865 -0.000946726 -0.000602680 -0.000690393 0.002753590 -0.001451130 0.000655199 -0.000515321 -0.001034763 0.000785801 0.000499738 0.000316614 -0.000654131 -0.000514219 0.001034809 -0.000783172 0.000497580 -0.000314443 0.001039074 0.000185053 0.003109274 0.004251553 0.005352838 0.002073662 -0.001040108 0.000177026 -0.003106923 -0.004255318 0.005341422 -0.002084077 0.001233553 0.002303348 -0.000025885 -0.005037501 -0.000585780 -0.001304502 0.001453994 -0.004018039 0.003132772 -0.001235571 0.002299759 0.000022090 0.005038813 -0.000576990 0.001310584 -0.001444708 -0.004026199 -0.003125907 0.056906188 0.013333949 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -769.228230479924 -769.228578480169 -0.000348000246 -769.228578943995 -0.000000463826 -769.228578918363 0.000000025632 -769.228873000921 -0.000294082558 -769.228871747396 0.000001253526 -769.228873807850 -0.000002060454 -769.228874084419 -0.000000276569 -769.228874158359 -0.000000073940 -769.228874160557 -0.000000002198 -769.228874160809 -0.000000000252 -769.228874160829 -0.000000000020 -769.228874160826 0.000000000003 -769.228874161 13 7.654821701860e+02 -4.111053235764e+03 1.419181597125e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804355 -18.804351 -18.761977 -18.761974 -10.028886 -10.028884 -9.962139 -9.962052 -9.917298 -9.917295 -9.897310 -9.897293 -9.893360 -9.893281 -9.890286 -9.890283 -1.007266 -1.004189 -0.933234 -0.928130 -0.762073 -0.716907 -0.714419 -0.680415 -0.678744 -0.612720 -0.592428 -0.561467 -0.552570 -0.534202 -0.485618 -0.462396 -0.461752 -0.448445 -0.432165 -0.429731 -0.428190 -0.408324 -0.408277 -0.394054 -0.387164 -0.365924 -0.365625 -0.360856 -0.350312 -0.342107 -0.341956 -0.330899 -0.330849 -0.327232 -0.323937 -0.309529 -0.308231 -0.305636 -0.300061 -0.281361 -0.279428 -0.271163 -0.254903 -0.250592 -0.230360 -0.227885 -0.047453 -0.045368 0.029078 0.075750 0.085621 0.089337 0.097622 0.101380 0.107361 0.112485 0.114342 0.122767 0.132956 0.137831 0.143382 0.157350 0.162328 0.163844 0.165364 0.167916 0.168794 0.171646 0.176111 0.178537 0.184254 0.188783 0.189036 0.191918 0.196884 0.201762 0.204348 0.208238 0.211954 0.222156 0.223199 0.245668 0.251590 0.264964 0.265526 0.270783 0.271250 0.275845 0.282165 0.291920 0.295203 0.302655 0.306355 0.323304 0.335771 0.347942 0.348337 0.362133 0.376119 0.384001 0.390080 0.398881 0.414994 0.415556 0.428089 0.443224 0.450380 0.461630 0.471492 0.481624 0.491030 0.507101 0.513060 0.523429 0.531026 0.567835 0.582258 0.586272 0.626776 0.631265 0.659088 0.679652 0.711640 0.717733 0.759352 0.772553 0.792365 0.843249 0.850997 0.865354 0.875166 0.888236 0.889946 0.898339 0.900990 0.930356 0.948466 0.954181 0.979013 0.979984 1.037795 1.044445 1.066639 1.072543 1.077636 1.082603 1.092370 1.097317 1.097775 1.115401 1.123476 1.129891 1.130220 1.180449 1.181009 1.199231 1.224275 1.244919 1.286289 1.297443 1.351503 1.359252 1.399197 1.416543 1.676188 1.677762 1.770081 1.774286 22.381633 22.382331 22.444794 22.564440 22.568362 22.584343 22.607212 22.638527 22.642216 22.645030 22.672814 22.674673 41.514851 41.522332 41.544331 41.548979 29.115569 29.115610 29.117009 29.117013 15.957645 15.957671 15.959247 15.957736 15.956466 15.956494 15.956582 15.957047 15.959117 15.957603 15.957688 15.957695 2.461967 2.498388 2.762841 2.834895 1.498645 1.461831 1.438256 1.528223 1.467419 1.597528 1.512941 1.428976 1.513557 1.534687 1.844289 1.454036 1.133682 1.453356 1.366156 1.135918 1.390980 1.275670 1.447099 1.880798 1.684646 1.355683 1.363967 1.227504 1.327522 1.376546 1.328299 1.397611 1.480115 1.230157 1.238719 1.696270 1.328210 1.232513 1.777756 1.780898 1.366694 1.618593 1.970417 2.246810 2.414124 2.419699 2.232986 2.266963 2.536089 1.500666 1.395408 1.169761 1.038555 1.319696 1.158592 1.122188 1.132946 1.171622 1.831298 1.995473 1.287587 1.469999 1.099947 0.960575 1.254611 1.259602 1.109705 1.234058 1.399303 1.389298 1.232674 1.161196 1.304851 1.291700 1.369098 1.750864 1.475282 1.168023 1.407389 1.742971 1.757917 1.530001 1.442212 1.332350 1.387031 1.411508 1.671559 1.229530 1.879746 1.508042 1.535009 1.471803 1.586290 1.326012 1.283332 1.406074 1.576376 1.425943 2.230262 2.407269 2.262542 1.918066 1.928405 2.340331 2.737852 2.364056 2.160692 2.066173 2.400389 2.626369 2.241345 3.083267 2.940975 1.631845 2.169096 1.798930 2.403692 1.661032 2.395498 2.094272 2.639437 2.339669 2.230209 2.718194 2.145010 2.041859 2.364382 2.832341 2.757178 2.754746 2.776054 2.971053 2.909404 2.949697 2.949731 2.811032 3.094341 2.922102 3.043302 3.042795 2.948538 2.843429 2.722471 2.568103 2.681495 2.616419 2.819606 2.632019 2.707592 2.660612 2.642145 2.784925 2.663032 2.796025 2.800637 2.997531 2.904615 2.860175 2.832090 2.766348 2.972934 2.858519 3.014365 3.175513 5.117651 5.030224 5.252073 5.169578 57.406075 57.405614 57.420889 57.404183 57.403910 57.412529 57.410490 57.379440 57.378413 57.376716 57.388618 57.374861 105.849865 105.848801 105.840755 105.841590 7.654821701860D+02 PT4279.200S 2018-01-20T12:19:04.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.282208 -0.282153 -0.209639 -0.209682 -0.080259 -0.080419 -0.450166 -0.450106 -0.395596 -0.395568 0.275658 0.275711 -0.497503 -0.497509 -0.686292 -0.686277 0.313980 0.313811 0.207457 0.219503 0.207455 0.219512 0.203845 0.214906 0.203847 0.214892 0.233488 0.244802 0.233521 0.244808 0.244368 0.224518 0.219212 0.244373 0.224502 0.219210 0.00000 -10.02888 -9.96214 -9.96205 -9.91730 -9.91730 -9.89731 -9.89729 -9.89336 -9.89328 -9.89029 -9.89028 -1.00727 -1.00419 -0.93323 -0.92813 -0.76207 -0.71691 -0.71442 -0.68042 -0.67874 -0.61272 -0.59243 -0.56147 -0.55257 -0.53420 -0.48562 -0.46240 -0.46175 -0.44845 -0.43216 -0.42973 -0.42819 -0.40832 -0.40828 -0.39405 -0.38716 -0.36592 -0.36563 -0.36086 -0.35031 -0.34211 -0.34196 -0.33090 -0.33085 -0.32723 -0.32394 -0.30953 -0.30823 -0.30564 -0.30006 -0.28136 -0.27943 -0.27116 -0.25490 -0.25059 -0.23036 -0.22788 -0.04745 -0.04537 0.02908 0.07575 0.08562 0.08934 0.09762 0.10138 0.10736 0.11249 0.11434 0.12277 0.13296 0.13783 0.14338 0.15735 0.16233 0.16384 0.16536 0.16792 0.16879 0.17165 0.17611 0.17854 0.18425 0.18878 0.18904 0.19192 0.19688 0.20176 0.20435 0.20824 0.21195 0.22216 0.22320 0.24567 0.25159 0.26496 0.26553 0.27078 0.27125 0.27585 0.28216 0.29192 0.29520 0.30266 0.30635 0.32330 0.33577 0.34794 0.34834 0.36213 0.37612 0.38400 0.39008 0.39888 0.41499 0.41556 0.42809 0.44322 0.45038 0.46163 0.47149 0.48162 0.49103 0.50710 0.51306 0.52343 0.53103 0.56784 0.58226 0.58627 0.62678 0.63127 0.65909 0.67965 0.71164 0.71773 0.75935 0.77255 0.79236 0.84325 0.85100 0.86535 0.87517 0.88824 0.88995 0.89834 0.90099 0.93036 0.94847 0.95418 0.97901 0.97998 1.03780 1.04445 1.06664 1.07254 1.07764 1.08260 1.09237 1.09732 1.09777 1.11540 1.12348 1.12989 1.13022 1.18045 1.18101 1.19923 1.22427 1.24492 1.28629 1.29744 1.35150 1.35925 1.39920 1.41654 1.67619 1.67776 1.77008 1.77429 22.38163 22.38233 22.44479 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5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13241 0.85927 0.94782 0.91697 0.99754 1.22004 1.19492 0.19738 0.43123 0.39828 1.13241 0.85927 0.94782 0.91697 0.99762 1.21996 1.19491 0.19749 0.43107 0.39835 1.13254 0.85915 0.97638 0.85755 1.28332 1.04523 1.04804 0.43732 0.36636 0.23824 1.13254 0.85915 0.97639 0.85755 1.28315 1.04534 1.04808 0.43727 0.36629 0.23836 1.17447 0.81394 0.74449 0.61754 0.69788 0.95828 0.87941 0.00535 0.12559 0.05065 1.17447 0.81394 0.74448 0.61756 0.69790 0.95831 0.87936 0.00539 0.12560 0.05058 1.17426 0.81420 0.72374 0.63863 0.93613 0.84617 0.89059 0.23508 0.02409 0.15633 1.17426 0.81420 0.72374 0.63863 0.93612 0.84620 0.89057 0.23501 0.02409 0.15633 1.17429 0.81428 0.72253 0.62834 0.89422 0.88200 0.88158 0.15069 0.13001 0.11027 1.17429 0.81428 0.72253 0.62834 0.89422 0.88196 0.88161 0.15071 0.12996 0.11032 1.17470 0.81398 0.81164 0.23957 0.85613 0.72549 0.83890 0.03277 0.13701 0.07322 1.17470 0.81398 0.81164 0.23955 0.85604 0.72559 0.83889 0.03287 0.13686 0.07331 1.17424 0.81422 0.72572 0.64493 0.85843 0.91649 0.91072 0.10407 0.16489 0.17857 1.17424 0.81422 0.72572 0.64492 0.85852 0.91649 0.91063 0.10415 0.16483 0.17854 1.17423 0.81442 0.72498 0.68243 0.88680 0.89714 0.92529 0.17843 0.17977 0.19825 1.17423 0.81442 0.72499 0.68242 0.88683 0.89710 0.92529 0.17847 0.17972 0.19824 0.51112 0.22668 0.51112 0.22669 0.50953 0.26645 0.51280 0.25182 0.50952 0.26647 0.51280 0.25185 0.51488 0.28139 0.51287 0.27865 0.51488 0.28140 0.51287 0.27864 0.50625 0.25514 0.50765 0.24975 0.50626 0.25514 0.50764 0.24975 0.50831 0.25538 0.51066 0.27320 0.50956 0.26546 0.50832 0.25542 0.51066 0.27322 0.50956 0.26543 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 O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.295858 -0.295880 -0.244131 -0.244122 -0.067597 -0.067588 -0.439209 -0.439162 -0.388208 -0.388222 0.296609 0.296569 -0.492282 -0.492264 -0.661750 -0.661721 0.262199 0.262194 0.224019 0.235384 0.224006 0.235347 0.203732 0.208477 0.203726 0.208489 0.238607 0.242603 0.238607 0.242618 0.236304 0.216132 0.224983 0.236260 0.216122 0.225009 0.00000 -9.25717437e-05 -7.91180222e-01 1.32024351e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0002 -2.0110 0.0003 2.0110 -84.4720 -95.9736 -105.3310 -0.0002 -11.6938 -0.0103 10.7869 -0.7147 -10.0722 -0.0002 -11.6938 -0.0103 -0.0377 24.5526 -0.0062 -0.0235 6.1317 -0.0177 0.0169 -6.7997 -0.0349 -20.2041 -4706.2895 -1253.6231 -649.2247 -0.7631 -384.0898 -0.9330 0.0640 -337.6763 0.0670 -1074.1764 -1029.8455 -325.2757 -0.0499 -116.0688 -0.3347 0 -769.2288742 5.279E-9 6.541E-5 8.0197945,-0.5313828,-7.4884117,-0.0001308,-8.6940344,-0.0076404 C01 [X(C12H20O4)] -0.0000926 -0.7911802 0.000132 @ -0.000078740 0.000048572 -0.000024044 0.000077076 -0.000013711 0.000061662 0.000030410 0.000108152 -0.000237974 -0.000016022 0.000051670 0.000252766 0.000091525 -0.000016358 0.000001286 -0.000105698 0.000016784 -0.000030261 -0.000024272 0.000077157 -0.000047347 0.000025897 0.000078773 0.000033580 -0.000028303 -0.000078509 0.000027037 0.000036225 -0.000085937 -0.000022207 0.000021153 -0.000146350 0.000280201 -0.000060193 -0.000004820 -0.000323775 -0.000070253 0.000065039 0.000030835 0.000080801 0.000023890 -0.000021444 -0.000022840 0.000017442 -0.000045997 0.000023910 0.000016514 0.000051208 -0.000018162 -0.000030698 0.000023532 0.000024091 -0.000033106 -0.000016455 0.000013033 -0.000004243 0.000013705 -0.000019776 -0.000018798 -0.000010025 -0.000010523 -0.000001621 -0.000012334 0.000028595 -0.000021354 0.000014060 0.000020799 0.000011869 0.000006757 0.000006690 0.000022925 -0.000013479 -0.000021547 0.000010948 -0.000008334 -0.000008130 0.000026348 0.000012839 0.000025151 -0.000025676 -0.000038103 -0.000003695 0.000001402 -0.000004862 -0.000014413 -0.000025804 0.000034871 -0.000001542 -0.000001136 0.000010657 0.000024870 -0.000016749 0.000015150 0.000017588 -0.000014119 0.000021482 0.000009943 -0.000003066 -0.000007878 -0.000025025 -0.000016435 -0.000014784 -0.000018063 -0.000015455 -0.000021349 -0.000010558 -0.000003538 0.000009025 208.12599999999992 AuxInfo=1/0/N:15,16,13,14,9,10,7,8,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,13.1,14.1/rA:36OOO1O1CCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8s9;s1s3;s2s4;s11;s12;s13;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000243713 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.12599999999992 0 1 AuxInfo=1/0/N:15,16,13,14,9,10,7,8,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,13.1,14.1/rA:36OOO1O1CCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8s9;s1s3;s2s4;s11;s12;s13;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14123.inp" -scrdir="/scratch/" chk=000243713-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 000243713 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000273 0.000084 0.109459 0.028835 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.191518e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1157.1606127320 200 464 200 62 62 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 36 36 36 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 0 208.12599999999992 AuxInfo=1/0/N:15,16,13,14,9,10,7,8,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,13.1,14.1/rA:36OOO1O1CCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8s9;s1s3;s2s4;s11;s12;s13;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.684590 0.000000 2.335935 4.957087 0.000000 4.957238 2.335946 6.453582 0.000000 1.503247 2.397564 2.780536 4.160022 0.000000 2.397756 1.503282 4.160291 2.780705 1.540215 0.000000 2.493129 3.010792 3.383136 5.150945 1.538397 2.569602 0.000000 3.010906 2.493369 5.150879 3.384277 2.569581 1.538375 2.986381 0.000000 3.053989 3.627759 4.526230 5.504133 2.562267 2.990609 1.546452 2.550461 0.000000 3.627633 3.054306 5.503411 4.527456 2.990590 2.562290 2.550440 1.546458 1.548488 0.000000 1.403194 4.770548 1.250849 6.068754 2.475143 3.656000 3.253002 4.410169 4.049728 4.905165 0.000000 4.770604 1.403184 6.068649 1.250853 3.655734 2.475241 4.410077 3.253663 4.905541 4.050482 5.854190 0.000000 2.398426 6.029022 2.480020 7.040622 3.801476 4.735155 4.516343 5.203128 4.960726 5.774710 1.521245 7.021688 0.000000 6.028727 2.398382 7.039638 2.480044 4.734597 3.801534 5.202881 4.517317 5.775306 4.961992 7.021054 1.521246 8.303949 0.000000 3.759661 7.227536 2.910090 8.200778 5.011734 6.044478 5.718365 6.675060 6.340003 7.244810 2.548869 8.181105 1.539689 9.399233 0.000000 7.227366 3.759705 8.200184 2.909927 6.044033 5.011825 6.674872 5.719235 7.245350 6.341119 8.180717 2.548894 9.399618 1.539675 10.426601 0.000000 2.122399 2.584302 2.421583 4.294510 1.104748 2.189208 2.188235 3.521344 3.520416 3.981571 2.570465 3.715794 4.039729 4.629128 4.983379 5.852066 0.000000 2.584585 2.122413 4.295262 2.421468 2.189158 1.104747 3.521334 2.188255 3.981563 3.520452 3.716360 2.570474 4.630277 4.039595 5.853007 4.983320 2.549728 0.000000 3.428230 2.706539 4.065661 5.022371 2.142838 2.859691 1.107780 3.393447 2.183273 2.824514 4.154783 4.068626 5.517758 4.561436 6.642490 6.074350 2.453044 3.867070 0.000000 2.719617 3.988710 2.890600 6.124271 2.167195 3.509374 1.104994 3.988009 2.205957 3.521125 2.996508 5.384777 4.232792 6.122995 5.253532 7.580931 2.516373 4.334278 1.780253 0.000000 2.706605 3.428381 5.022341 4.066714 2.859610 2.142768 3.393415 1.107786 2.824481 2.183238 4.068731 4.155347 4.561710 5.518581 6.074537 6.643262 3.867008 2.452990 4.070203 4.216539 0.000000 3.988880 2.720003 6.124402 2.892324 3.509368 2.167198 3.988013 1.104982 3.521150 2.205983 5.385004 2.997536 6.123524 4.234329 7.581380 5.254928 4.334323 2.516442 4.216591 5.032689 1.780248 0.000000 4.055646 4.398154 5.228380 6.379372 3.511746 4.001389 2.182457 3.512816 1.106424 2.193778 4.890542 5.668007 5.781012 6.337461 7.086292 7.847328 4.348028 5.036086 2.501587 2.546404 3.835356 4.370496 0.000000 2.761219 4.356113 4.359664 6.008466 2.857448 3.380999 2.182113 2.823584 1.108059 2.182081 3.665121 5.591703 4.277142 6.626210 5.695078 8.042529 3.871291 4.185470 3.095732 2.520534 2.645673 3.841299 1.780606 0.000000 4.397973 4.056004 6.378561 5.229899 4.001345 3.511733 3.512807 2.182429 2.193789 1.106427 5.667560 4.891466 6.336695 5.782661 7.846629 7.087785 5.036071 4.348020 3.835408 4.370479 2.501508 2.546388 2.540590 2.506782 0.000000 4.356080 2.761688 6.007808 4.360964 3.381076 2.857570 2.823602 2.182139 2.182095 1.108061 5.591403 3.666013 6.625727 4.278711 8.042092 5.696421 4.185596 3.871440 2.645754 3.841322 3.095725 2.520588 2.506779 3.093769 1.780591 0.000000 2.731184 6.399189 3.081177 7.556021 4.116476 5.068700 4.501629 5.255843 4.664383 5.598405 2.131910 7.483899 1.108533 8.758476 2.189889 9.946729 4.558203 5.140710 5.575356 4.150305 4.539652 6.224094 5.365660 3.814686 6.017055 6.525646 0.000000 2.509002 5.956151 3.247518 6.619242 3.977413 4.565584 4.910372 4.935480 5.208161 5.746785 2.143644 6.789625 1.105103 8.173209 2.203785 9.166436 4.306768 4.262565 5.903018 4.857703 4.172014 5.726062 6.136507 4.506790 6.241247 6.642502 1.765072 0.000000 6.398998 2.730821 7.554688 3.081964 5.068053 4.116591 5.255329 4.502948 5.599021 4.665885 7.483217 2.131956 8.758464 1.108524 9.946303 2.189956 5.139352 4.558294 4.538807 6.223272 5.576659 4.152359 6.017756 6.526326 5.367773 3.816318 9.089904 8.652492 0.000000 5.955332 2.509111 6.617501 3.247039 4.564749 3.977309 4.935233 4.911248 5.747480 5.209601 6.788278 2.143587 8.172345 1.105118 9.165090 2.203724 4.260968 4.306246 4.171994 5.725418 5.903571 4.859126 6.242278 6.642899 6.138316 4.508822 8.651604 8.176484 1.765040 0.000000 4.131887 7.503662 2.751264 8.726341 5.207469 6.436056 5.688525 7.114678 6.410610 7.493899 2.784166 8.558769 2.190235 9.669773 1.103050 10.768472 5.092895 6.390931 6.558508 5.034126 6.613219 8.092286 7.028022 5.823935 8.133412 8.229138 2.569948 3.117614 10.186560 9.323849 0.000000 4.569594 8.132712 3.989328 8.988229 5.927420 6.865074 6.599941 7.342988 7.049922 7.925972 3.499746 9.056493 2.184639 10.333836 1.104164 11.341584 5.999058 6.631775 7.577797 6.147787 6.619944 8.216672 7.777745 6.285212 8.417905 8.799443 2.508574 2.561740 10.861246 10.159038 1.793016 0.000000 4.037050 7.198177 3.022109 7.983445 5.165066 6.104233 6.083447 6.922340 6.865397 7.650813 2.851787 8.024120 2.194076 9.216574 1.103777 10.123432 4.950146 5.759013 6.913671 5.700199 6.393369 7.753905 7.682910 6.334720 8.336184 8.376663 3.111448 2.554745 9.869924 8.966132 1.778818 1.789814 0.000000 7.504229 4.132059 8.726625 2.752014 6.436098 5.207964 7.114701 5.689657 7.494531 6.411687 8.559277 2.784481 9.671230 2.190261 10.769645 1.103051 6.390586 5.093514 6.613032 8.092134 6.559758 5.035724 8.134032 8.229853 7.029445 5.824932 10.188076 9.326294 2.569943 3.117606 11.200873 11.621476 10.486698 0.000000 8.132280 4.569554 8.986925 3.989329 6.864385 5.927468 7.342630 6.601047 7.926626 7.051367 9.055614 3.499776 10.333730 2.184622 11.340950 1.104166 6.630378 5.998905 6.619554 8.215931 7.578789 6.149569 8.418775 8.799992 7.779750 6.286938 10.861195 10.159993 2.508779 2.561511 11.619556 12.286202 11.042333 1.793007 0.000000 7.197642 4.037116 7.982986 3.020841 6.103662 5.164838 6.922184 6.083749 7.651129 6.866122 8.023525 2.851551 9.216665 2.194045 10.123186 1.103775 5.758130 4.949577 6.393472 7.753534 6.913721 5.700868 8.336761 8.376704 7.683850 6.335857 9.870048 8.967104 3.111484 2.554784 10.485335 11.042707 9.712106 1.778806 1.789819 0.000000 C12H20O4 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 0 208.12599999999992 AuxInfo=1/0/N:15,16,13,14,9,10,7,8,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,13.1,14.1/rA:36OOO1O1CCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8s9;s1s3;s2s4;s11;s12;s13;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8590713 0.2418031 0.2160186 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= 9316 NPrTT= 46756 LenC2= 8305 LenP2D= 26771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.93D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 196 196 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -768.794015139108 -768.927192498741 -0.133177359634 -768.988912366071 -0.061719867329 -768.413649395413 0.575262970658 -769.187027035533 -0.773377640120 -769.226685620776 -0.039658585244 -769.228702459069 -0.002016838293 -769.228764427885 -0.000061968815 -769.228774320525 -0.000009892641 -769.228782461528 -0.000008141003 -769.228782691710 -0.000000230182 -769.228782667547 0.000000024162 -769.228782748306 -0.000000080758 -769.228782772859 -0.000000024553 -769.228782773042 -0.000000000183 -769.228782773078 -0.000000000036 -769.228782773062 0.000000000015 -769.228782773 17 7.654825313442e+02 -4.111053379520e+03 1.419181452671e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 939524096 MDV= 737367689 LenX= 737367689 LenY= 737327248 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= 20100 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085792. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.56D-15 1.00D-09 XBig12= 1.50D+02 3.52D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.56D-15 1.00D-09 XBig12= 9.61D+01 1.91D+00. 108 vectors produced by pass 2 Test12= 8.56D-15 1.00D-09 XBig12= 2.32D-01 4.85D-02. 108 vectors produced by pass 3 Test12= 8.56D-15 1.00D-09 XBig12= 8.26D-05 7.83D-04. 54 vectors produced by pass 4 Test12= 8.56D-15 1.00D-09 XBig12= 4.54D-09 6.71D-06. 3 vectors produced by pass 5 Test12= 8.56D-15 1.00D-09 XBig12= 2.43D-13 4.06D-08. 1 vectors produced by pass 6 Test12= 8.56D-15 1.00D-09 XBig12= 1.31D-16 1.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 490 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.797 -0.004 125.694 1.862 -0.002 123.924 229.034 -0.007 195.069 -3.984 -0.006 242.386 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2124.400S 2018-01-20T12:28:09.000+01:00 -18.80437 -18.80436 -18.76197 -18.76197 -10.02889 -10.02889 -9.96213 -9.96205 -9.91730 -9.91730 -9.89731 -9.89729 -9.89335 -9.89327 -9.89029 -9.89029 -1.00727 -1.00419 -0.93323 -0.92813 -0.76206 -0.71691 -0.71442 -0.68042 -0.67875 -0.61272 -0.59243 -0.56147 -0.55257 -0.53420 -0.48562 -0.46240 -0.46173 -0.44845 -0.43216 -0.42973 -0.42819 -0.40832 -0.40828 -0.39405 -0.38717 -0.36592 -0.36563 -0.36086 -0.35032 -0.34210 -0.34196 -0.33090 -0.33085 -0.32723 -0.32394 -0.30953 -0.30823 -0.30564 -0.30006 -0.28137 -0.27943 -0.27117 -0.25491 -0.25060 -0.23036 -0.22788 -0.04745 -0.04537 0.02909 0.07574 0.08563 0.08933 0.09761 0.10140 0.10736 0.11249 0.11434 0.12276 0.13295 0.13783 0.14337 0.15735 0.16230 0.16384 0.16536 0.16791 0.16879 0.17166 0.17611 0.17853 0.18425 0.18878 0.18904 0.19192 0.19687 0.20175 0.20435 0.20823 0.21195 0.22215 0.22319 0.24567 0.25158 0.26495 0.26551 0.27078 0.27124 0.27584 0.28214 0.29189 0.29517 0.30265 0.30634 0.32331 0.33575 0.34790 0.34833 0.36216 0.37613 0.38399 0.39007 0.39896 0.41501 0.41554 0.42810 0.44323 0.45036 0.46161 0.47147 0.48162 0.49102 0.50709 0.51305 0.52341 0.53105 0.56782 0.58231 0.58622 0.62677 0.63126 0.65908 0.67972 0.71167 0.71770 0.75938 0.77251 0.79235 0.84327 0.85104 0.86536 0.87514 0.88825 0.88994 0.89837 0.90099 0.93037 0.94847 0.95418 0.97901 0.98000 1.03780 1.04443 1.06664 1.07255 1.07765 1.08261 1.09237 1.09733 1.09777 1.11541 1.12347 1.12991 1.13022 1.18047 1.18100 1.19927 1.22425 1.24491 1.28631 1.29746 1.35151 1.35925 1.39919 1.41655 1.67619 1.67776 1.77006 1.77426 22.38162 22.38232 22.44479 22.56444 22.56836 22.58434 22.60721 22.63853 22.64222 22.64503 22.67281 22.67467 41.51485 41.52233 41.54433 41.54898 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 O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.295898 -0.295922 -0.244106 -0.244098 -0.067536 -0.067523 -0.439183 -0.439141 -0.388159 -0.388174 0.296464 0.296428 -0.492179 -0.492161 -0.661856 -0.661829 0.262224 0.262220 0.223976 0.235424 0.223965 0.235387 0.203710 0.208425 0.203703 0.208437 0.238610 0.242601 0.238609 0.242616 0.236347 0.216141 0.225010 0.236303 0.216131 0.225036 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O C C C C C C C C C C C C -0.295898 -0.295922 -0.244106 -0.244098 0.194687 0.194696 0.020217 0.020211 0.023976 0.023967 0.296464 0.296428 -0.010968 -0.010936 0.015641 0.015641 0.00000 -4.27962541e-04 7.91049555e-01 3.15987886e-04 1.71797329e+02 -3.75636683e-03 1.25693856e+02 1.86243986e+00 -2.40656946e-03 1.23924397e+02 -10.1449 -9.9513 -6.6306 -0.0006 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