Gaussian 09 GINC-KIMIK2065 CBGUSER 000030193 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 224.1253999999999 0 1 AuxInfo=1/0/N:12,16,17,15,8,13,14,7,11,9,10,6,4,5,3,1,2/E:(2,3)(6,7)(10,11)(13,14)(16,17)/CRV:10.3,11.3,13.1,14.1/rA:39OOOO1O1CCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s3s7;s8;s1;s2;s3;s13;s14;s7;s7;s8;s8;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4876.inp" -scrdir="/scratch/" chk=000030193.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000030193 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 13 10 14 11 15 9 10 7 8 9 10 11 18 19 12 20 21 22 23 24 25 26 16 27 28 17 29 30 31 32 33 34 35 36 37 38 39 1.3671 1.4311 1.364 1.4313 1.4243 1.42 1.2254 1.2265 1.5567 1.5536 1.5449 1.5436 1.5283 1.0988 1.099 1.5277 1.0975 1.097 1.0957 1.0954 1.0949 1.094 1.0943 1.5138 1.0958 1.0957 1.5139 1.0957 1.0957 1.0934 1.0943 1.0943 1.0936 1.0951 1.0949 1.0935 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 9 10 11 7 7 7 8 8 9 6 6 6 11 11 18 6 6 6 12 12 20 1 1 4 2 2 5 3 3 3 7 7 22 8 8 8 24 24 25 1 1 1 16 16 27 2 2 2 17 17 29 3 3 3 31 31 32 13 13 13 34 34 35 14 14 14 37 37 38 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 14 15 8 9 10 9 10 10 11 18 19 18 19 19 12 20 21 20 21 21 4 6 6 5 6 6 7 22 23 22 23 23 24 25 26 25 26 26 16 27 28 27 28 28 17 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 115.741 115.8682 111.4278 111.2973 107.4674 106.5032 107.916 112.7112 110.8444 116.0904 109.8809 109.7561 108.0624 108.1234 104.2518 114.3865 109.1181 110.5679 107.8465 108.5334 106.0241 124.7434 110.7832 124.4509 124.6076 111.6587 123.6557 109.4291 108.9258 108.8383 110.353 110.5379 108.7201 109.8616 111.643 111.2705 107.6578 107.7921 108.4693 109.0111 109.4495 109.4481 109.741 109.7433 109.4333 109.0083 109.4557 109.4359 109.7499 109.7386 109.4379 108.3518 110.5734 110.5711 108.5712 108.543 110.1626 110.9668 110.5936 110.5854 108.8602 108.8583 106.8627 110.9641 110.5981 110.5825 108.8629 108.8581 106.8615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 9 9 9 14 14 10 10 10 15 15 15 11 11 11 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 1 1 1 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 13 13 13 10 10 14 14 14 11 11 11 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 4 6 16 27 28 5 6 17 29 30 7 22 23 31 32 33 11 18 19 11 18 19 11 18 19 12 20 21 12 20 21 12 20 21 1 4 1 4 1 4 2 5 2 5 2 5 3 22 23 3 22 23 3 22 23 24 25 26 24 25 26 24 25 26 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 0.0149 -178.3228 179.9998 -59.9643 59.9618 -0.0018 -176.8824 180.0 -59.9512 59.9768 177.8667 -61.4144 56.9757 179.5086 60.6324 -61.651 178.9626 -58.068 56.0135 -63.081 59.8884 173.9699 55.7541 178.7235 -67.195 177.685 -61.4328 54.8062 59.9998 -179.1181 -62.8791 -62.7324 58.1497 174.3888 -65.6592 115.9974 54.4668 -123.8766 178.3345 -0.0089 60.3183 -116.5973 -62.0023 121.0821 176.9204 0.0048 179.5097 59.663 -60.637 55.5937 -64.253 175.447 -56.6906 -176.5372 63.1627 177.5893 -63.0493 58.2969 56.0062 175.3675 -63.2862 -58.4371 60.9242 -177.7295 -179.992 59.0908 -59.0827 60.1522 -60.7651 -178.9385 -60.1364 178.9463 60.7729 -179.9779 59.1002 -59.0726 60.1551 -60.7667 -178.9396 -60.1419 178.9363 60.7634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53724 LenC2= 9737 LenP2D= 31046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.62D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00337 0.00386 0.00424 0.00571 0.00582 0.00600 0.00703 0.01069 0.01306 0.01364 0.01426 0.02152 0.02176 0.03486 0.03583 0.04244 0.04454 0.04544 0.04907 0.05222 0.05410 0.05492 0.05517 0.05544 0.05554 0.05624 0.05658 0.05670 0.05699 0.05782 0.05816 0.05821 0.06420 0.07037 0.08736 0.08846 0.10022 0.10569 0.10784 0.11135 0.11351 0.12500 0.12530 0.13416 0.13565 0.13571 0.14877 0.15622 0.15921 0.15972 0.16000 0.16000 0.16001 0.16006 0.16007 0.16018 0.16042 0.16145 0.16244 0.18044 0.19955 0.21565 0.21906 0.22163 0.22257 0.23807 0.24210 0.24427 0.25034 0.25086 0.26071 0.26604 0.27212 0.28152 0.29663 0.29800 0.30415 0.30831 0.30983 0.33152 0.33645 0.33895 0.34024 0.34096 0.34146 0.34161 0.34163 0.34170 0.34196 0.34233 0.34238 0.34245 0.34266 0.34273 0.34308 0.34324 0.34401 0.34407 0.34427 0.34547 0.34813 0.35159 0.38269 0.40851 0.41636 0.42418 0.48915 0.52432 0.88209 0.93494 RFO step: Lambda=-4.96745137D-08. 1 2 3 0.00145252 0.00000153 0.00000000 0.00000073 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.63517 2.82977 2.63992 2.82890 2.77819 2.75898 2.36378 2.36158 2.96158 2.97033 2.91444 2.91252 2.89827 2.09072 2.08544 2.91351 2.09288 2.08760 2.09755 2.09975 2.08890 2.08509 2.08607 2.88145 2.08845 2.08764 2.88162 2.08858 2.08786 2.08177 2.10041 2.10045 2.08877 2.08526 2.08521 2.08882 2.08511 2.08512 2.02082 2.02145 1.95289 1.88296 1.87123 1.97378 1.97961 1.86672 1.89187 2.02421 1.88853 1.88563 1.89848 1.88343 1.87880 2.02633 1.86299 1.86774 1.91838 1.90943 1.87251 2.14085 1.95129 2.18710 2.14172 1.93964 2.19780 1.84373 1.91937 1.92037 1.95574 1.93470 1.88993 1.91445 1.93823 1.95975 1.88213 1.88363 1.88314 1.86393 1.88833 1.88673 1.96686 1.96828 1.88665 1.86355 1.88855 1.88839 1.96674 1.96815 1.88553 1.85785 1.94680 1.94749 1.90905 1.90866 1.89343 1.91464 1.93820 1.93722 1.89015 1.89012 1.89220 1.91505 1.93790 1.93698 1.89072 1.89112 1.89079 0.00429 3.05519 3.13686 -1.02472 1.01445 0.00069 3.05114 3.11704 -1.04477 0.99408 -3.12424 -1.01055 1.06981 3.13537 1.05417 -1.06671 3.10995 -1.03539 0.99404 -1.03524 1.10261 3.13205 1.04907 -3.09627 -1.06683 -3.13730 -0.99196 1.00850 1.07591 -3.06192 -1.06147 -1.00886 1.13649 3.13695 -1.62897 1.41905 0.44775 -2.78742 2.51808 -0.71709 0.56007 -2.67623 -1.51025 1.53664 2.63245 -0.60384 -3.11409 1.07919 -1.03442 1.03650 -1.05340 3.11617 -0.99701 -3.08691 1.08266 3.12824 -1.07622 1.03395 1.01217 3.09089 -1.08213 -1.03965 1.03907 -3.13395 -3.13982 1.05459 -1.05169 1.07225 -1.01653 -3.12281 -1.06984 3.12456 1.01828 3.13969 1.05012 -1.05401 1.06861 -1.02096 -3.12510 -1.07180 3.12182 1.01768 -0.00004 0.00002 0.00003 0.00000 0.00003 0.00001 0.00007 -0.00001 -0.00001 0.00001 0.00000 0.00006 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00005 0.00003 0.00002 -0.00006 0.00001 0.00005 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 -0.00004 -0.00010 0.00004 -0.00002 0.00009 0.00003 -0.00002 -0.00001 -0.00001 0.00003 0.00003 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00004 -0.00012 0.00004 0.00146 0.00150 0.00147 0.00020 0.00010 -0.00235 -0.00246 -0.00246 -0.00030 -0.00024 -0.00024 -0.00012 -0.00014 -0.00011 -0.00114 -0.00115 -0.00128 -0.00085 -0.00086 -0.00099 -0.00100 -0.00100 -0.00113 0.00084 0.00074 0.00085 0.00073 0.00063 0.00074 0.00061 0.00051 0.00062 -0.00214 -0.00198 -0.00205 -0.00188 -0.00192 -0.00175 0.00204 0.00192 0.00220 0.00207 0.00189 0.00177 -0.00119 -0.00124 -0.00135 -0.00121 -0.00126 -0.00136 -0.00120 -0.00124 -0.00135 0.00082 0.00090 0.00093 0.00086 0.00095 0.00098 0.00089 0.00098 0.00100 0.00021 0.00022 0.00019 0.00024 0.00025 0.00022 0.00012 0.00012 0.00010 -0.00053 -0.00050 -0.00053 -0.00037 -0.00034 -0.00037 -0.00046 -0.00043 -0.00045 2.63509 2.82991 2.63997 2.82900 2.77833 2.75903 2.36386 2.36156 2.96165 2.97027 2.91441 2.91265 2.89824 2.09077 2.08543 2.91356 2.09286 2.08761 2.09750 2.09978 2.08889 2.08507 2.08611 2.88146 2.08844 2.08765 2.88161 2.08860 2.08786 2.08178 2.10042 2.10046 2.08878 2.08526 2.08521 2.08883 2.08511 2.08512 2.02074 2.02142 1.95285 1.88292 1.87121 1.97362 1.97989 1.86670 1.89185 2.02439 1.88849 1.88547 1.89841 1.88353 1.87877 2.02628 1.86303 1.86785 1.91831 1.90938 1.87255 2.14072 1.95164 2.18690 2.14165 1.93939 2.19811 1.84361 1.91943 1.92027 1.95582 1.93476 1.88994 1.91447 1.93824 1.95972 1.88219 1.88355 1.88317 1.86389 1.88829 1.88665 1.96693 1.96833 1.88668 1.86352 1.88845 1.88842 1.96671 1.96824 1.88556 1.85783 1.94679 1.94748 1.90908 1.90869 1.89342 1.91463 1.93818 1.93720 1.89016 1.89012 1.89224 1.91504 1.93788 1.93697 1.89071 1.89113 1.89083 0.00417 3.05523 3.13832 -1.02322 1.01592 0.00089 3.05125 3.11469 -1.04723 0.99162 -3.12453 -1.01078 1.06956 3.13525 1.05403 -1.06681 3.10880 -1.03654 0.99276 -1.03609 1.10176 3.13106 1.04808 -3.09727 -1.06797 -3.13646 -0.99121 1.00935 1.07665 -3.06129 -1.06073 -1.00824 1.13700 3.13757 -1.63111 1.41708 0.44570 -2.78930 2.51616 -0.71884 0.56211 -2.67431 -1.50805 1.53871 2.63435 -0.60208 -3.11529 1.07795 -1.03577 1.03529 -1.05466 3.11481 -0.99821 -3.08816 1.08131 3.12906 -1.07532 1.03487 1.01304 3.09184 -1.08115 -1.03876 1.04004 -3.13295 -3.13960 1.05481 -1.05150 1.07249 -1.01628 -3.12259 -1.06973 3.12469 1.01838 3.13916 1.04963 -1.05453 1.06823 -1.02130 -3.12546 -1.07226 3.12139 1.01723 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000012 0.005604 0.001452 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.504036e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 13 10 14 11 15 9 10 7 8 9 10 11 18 19 12 20 21 22 23 24 25 26 16 27 28 17 29 30 31 32 33 34 35 36 37 38 39 1.3945 1.4975 1.397 1.497 1.4702 1.46 1.2509 1.2497 1.5672 1.5718 1.5423 1.5412 1.5337 1.1064 1.1036 1.5418 1.1075 1.1047 1.11 1.1111 1.1054 1.1034 1.1039 1.5248 1.1052 1.1047 1.5249 1.1052 1.1048 1.1016 1.1115 1.1115 1.1053 1.1035 1.1034 1.1054 1.1034 1.1034 -DE/DX = 0.0|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 9 10 11 7 7 7 8 8 9 6 6 6 11 11 18 6 6 6 12 12 20 1 1 4 2 2 5 3 3 3 7 7 22 8 8 8 24 24 25 1 1 1 16 16 27 2 2 2 17 17 29 3 3 3 31 31 32 13 13 13 34 34 35 14 14 14 37 37 38 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 14 15 8 9 10 9 10 10 11 18 19 18 19 19 12 20 21 20 21 21 4 6 6 5 6 6 7 22 23 22 23 23 24 25 26 25 26 26 16 27 28 27 28 28 17 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 115.7846 115.8203 111.8924 107.8855 107.2137 113.0895 113.4235 106.9551 108.3964 115.9786 108.205 108.0388 108.7749 107.9125 107.647 116.1001 106.7417 107.0137 109.915 109.402 107.2872 122.6617 111.8006 125.3118 122.7115 111.1332 125.9245 105.638 109.9718 110.0289 112.0554 110.8503 108.2852 109.6901 111.0523 112.2857 107.838 107.924 107.8958 106.7951 108.1933 108.1015 112.6926 112.7744 108.0972 106.7738 108.2061 108.1967 112.6858 112.7665 108.033 106.4468 111.5435 111.5831 109.3805 109.3581 108.4856 109.701 111.0505 110.9944 108.2975 108.2958 108.4153 109.7241 111.0337 110.9805 108.3303 108.3534 108.3344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 13 13 9 9 9 14 14 10 10 10 15 15 15 11 11 11 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 1 1 1 27 27 27 28 28 28 2 2 2 29 29 29 30 30 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 9 9 13 13 13 10 10 14 14 14 11 11 11 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 4 6 16 27 28 5 6 17 29 30 7 22 23 31 32 33 11 18 19 11 18 19 11 18 19 12 20 21 12 20 21 12 20 21 1 4 1 4 1 4 2 5 2 5 2 5 3 22 23 3 22 23 3 22 23 24 25 26 24 25 26 24 25 26 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 0.2457 175.0494 179.7289 -58.712 58.1235 0.0394 174.8177 178.5932 -59.8609 56.9565 -179.0056 -57.9002 61.2954 179.6434 60.3995 -61.1178 178.1867 -59.3237 56.9545 -59.3146 63.1749 179.4531 60.1074 -177.403 -61.1249 -179.7543 -56.8348 57.7829 61.6452 -175.4353 -60.8176 -57.8032 65.1163 179.7341 -93.3329 81.3057 25.6542 -159.7072 144.2751 -41.0863 32.0895 -153.3366 -86.5309 88.0429 150.8285 -34.5976 -178.4244 61.8332 -59.2681 59.387 -60.3554 178.5434 -57.1247 -176.8671 62.0317 179.2352 -61.6629 59.2407 57.9931 177.0949 -62.0014 -59.5677 59.5342 -179.5622 -179.8982 60.4236 -60.2574 61.4353 -58.2429 -178.9239 -61.2974 179.0244 58.3434 179.8912 60.1677 -60.3903 61.2266 -58.4969 -179.0548 -61.4095 178.867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1253999999999 AuxInfo=1/0/N:12,16,17,15,8,13,14,7,11,9,10,6,4,5,3,1,2/E:(2,3)(6,7)(10,11)(13,14)(16,17)/CRV:10.3,11.3,13.1,14.1/rA:39OOOO1O1CCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s3s7;s8;s1;s2;s3;s13;s14;s7;s7;s8;s8;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.801515 0.000000 4.629086 4.441379 0.000000 2.297873 4.174638 4.955976 0.000000 4.161211 2.294638 4.898780 2.520425 0.000000 2.398849 2.407780 3.838375 2.455629 2.446501 0.000000 2.917238 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13229 0.85934 0.94394 0.88692 0.99334 1.26150 1.20637 0.12192 0.45571 0.38236 1.13228 0.85934 0.94415 0.88523 0.99264 1.26147 1.20786 0.11760 0.45563 0.38267 1.13228 0.85948 0.93866 0.89510 1.35054 0.96078 1.14005 0.46138 0.13477 0.37580 1.13251 0.85912 0.97840 0.84531 1.32317 0.99922 1.06839 0.41309 0.35480 0.19234 1.13251 0.85912 0.97832 0.84679 1.32555 0.99798 1.06666 0.41408 0.35384 0.19382 1.17430 0.81377 0.71922 0.61829 0.84445 0.88264 0.87855 0.01494 -0.02758 -0.04798 1.17424 0.81409 0.72155 0.66335 0.95832 0.83342 0.88946 0.21915 0.05639 0.14566 1.17426 0.81418 0.72284 0.64584 0.94870 0.85312 0.87101 0.19978 0.05096 0.15632 1.17454 0.81381 0.79706 0.26898 0.86348 0.73604 0.87044 0.07716 0.19945 0.05645 1.17453 0.81381 0.79728 0.27160 0.86220 0.74070 0.86951 0.07753 0.20276 0.05668 1.17433 0.81412 0.74302 0.61675 0.96512 0.77289 0.88143 0.22050 0.00433 0.11927 1.17419 0.81431 0.72349 0.69659 0.92935 0.87619 0.92424 0.23212 0.14236 0.20193 1.17432 0.81424 0.74893 0.57443 0.74078 0.98534 0.89612 0.01028 0.19103 0.09268 1.17432 0.81424 0.74898 0.57528 0.74406 0.98253 0.89546 0.00990 0.19204 0.09219 1.17429 0.81429 0.75039 0.64426 0.95591 0.83322 0.87734 0.18145 0.12752 0.15475 1.17418 0.81433 0.72675 0.67230 0.89610 0.93676 0.90513 0.15892 0.22625 0.17442 1.17418 0.81433 0.72673 0.67247 0.89415 0.93860 0.90534 0.15596 0.22901 0.17419 0.51222 0.23986 0.51198 0.24124 0.51563 0.25494 0.51442 0.24932 0.52314 0.26598 0.52401 0.26960 0.51455 0.26614 0.51610 0.25297 0.51547 0.25504 0.51788 0.25817 0.51783 0.25806 0.51766 0.25579 0.51788 0.26004 0.51789 0.24765 0.51969 0.27729 0.51973 0.27862 0.51181 0.27193 0.51255 0.25752 0.51283 0.26004 0.51184 0.27196 0.51268 0.25900 0.51253 0.25767 0.1841 0.4131 1.6804 1.7402 -81.5075 -97.1005 -114.6958 -0.2996 -1.3860 -10.1778 16.2604 0.6674 -16.9279 -0.2996 -1.3860 -10.1778 -4.7164 20.6955 12.7256 8.2023 -12.0266 -18.8014 -0.5702 0.6614 -18.6801 -0.6072 -3302.0246 -1980.9544 -655.3582 -40.3061 8.0230 30.6487 -26.3146 1.7154 5.5308 -968.6104 -742.3758 -483.0150 11.9599 -5.9808 -3.4428 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1253999999999 AuxInfo=1/0/N:12,16,17,15,8,13,14,7,11,9,10,6,4,5,3,1,2/E:(2,3)(6,7)(10,11)(13,14)(16,17)/CRV:10.3,11.3,13.1,14.1/rA:39OOOO1O1CCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s3s7;s8;s1;s2;s3;s13;s14;s7;s7;s8;s8;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.815801 0.000000 5.119808 4.208529 0.000000 2.322048 4.072184 4.528629 0.000000 4.004909 2.323832 5.551175 3.014472 0.000000 2.433206 2.424773 3.850029 2.484627 2.489435 0.000000 3.242361 2.768794 2.393570 3.204490 3.749238 1.567199 0.000000 2.756629 3.160344 4.917479 3.773134 3.263304 1.571832 2.537686 0.000000 1.394473 3.684933 4.357389 1.250858 2.889930 1.542253 2.503042 2.603176 0.000000 3.657109 1.396985 4.470016 2.915848 1.249694 1.541240 2.593462 2.501804 2.500852 0.000000 4.026655 3.211231 1.470156 3.150804 4.166231 2.629462 1.533698 3.958429 3.043580 3.169817 0.000000 3.168007 3.915557 6.358152 4.250107 3.227784 2.641968 3.966367 1.541764 3.202568 3.033628 5.255310 0.000000 1.497450 6.117772 5.999988 2.736890 5.025736 3.817437 4.496354 4.240547 2.450216 4.891384 4.958676 4.439950 0.000000 6.100246 1.496992 5.391507 5.103731 2.740384 3.811220 4.245293 4.428180 4.915618 2.452399 4.461431 4.846954 7.330835 0.000000 6.172846 5.169985 1.459987 5.193237 6.408306 5.044633 3.729943 6.265208 5.330950 5.463607 2.427666 7.643232 6.838855 6.135498 0.000000 2.426292 7.237844 7.001684 4.227364 6.232399 4.844048 5.455713 4.837305 3.721344 6.052293 6.125598 4.901272 1.524799 8.501715 7.928563 0.000000 7.240667 2.425660 5.527010 6.319058 4.230402 4.834364 4.851815 5.352753 6.086668 3.723370 4.966422 5.970104 8.530833 1.524885 6.173323 9.662178 0.000000 3.003581 3.823493 2.611000 3.568554 4.609533 2.182555 1.106362 2.734380 2.736931 3.525389 2.160675 4.195046 4.167331 5.314319 3.977677 4.899286 5.885853 0.000000 4.162297 2.488368 2.577453 4.191909 4.074016 2.178324 1.103568 2.710515 3.457987 2.826889 2.147376 4.173665 5.505413 3.899753 3.958751 6.370265 4.221439 1.783862 0.000000 3.814581 2.877605 4.899494 4.609897 3.643642 2.167979 2.691800 1.107505 3.519856 2.731205 4.137059 2.183312 5.309165 4.070872 6.286704 5.881289 4.743830 3.009503 2.393591 0.000000 2.492669 4.090157 4.939896 4.065331 4.233287 2.169607 2.703265 1.104710 2.819856 3.449750 4.165656 2.174628 3.904925 5.443711 6.325779 4.235029 6.275087 2.431396 2.989722 1.781598 0.000000 3.672927 3.968601 2.123237 2.553398 4.363295 2.937440 2.205166 4.356691 2.750431 3.585333 1.109974 5.516943 4.308365 5.172613 2.674156 5.557716 5.854687 2.531772 3.092246 4.777806 4.459928 0.000000 4.647501 2.662672 2.124842 3.351394 3.746902 2.899938 2.190883 4.306400 3.443713 2.855000 1.111140 5.459191 5.598808 3.663369 2.702407 6.875672 4.148146 3.093960 2.510916 4.380539 4.760196 1.800163 0.000000 3.940202 4.714034 7.090819 5.301652 4.253061 3.578175 4.716417 2.178847 4.198457 4.021539 6.116414 1.105396 5.155286 5.585376 8.443295 5.334059 6.571523 4.808892 4.776936 2.503878 2.504818 6.440112 6.375660 0.000000 2.612630 4.583508 6.681873 3.879368 3.429529 2.930522 4.335909 2.194693 2.918055 3.455059 5.496417 1.103385 3.643343 5.530133 7.895872 4.054975 6.772892 4.451261 4.783946 3.106004 2.524188 5.537126 5.768814 1.785104 0.000000 3.891142 3.542279 6.668639 4.431346 2.631413 2.931489 4.343627 2.210539 3.590635 2.723717 5.483768 1.103902 5.112006 4.175137 7.877747 5.750679 5.385128 4.811400 4.456400 2.567786 3.110351 5.800441 5.463292 1.786498 1.784552 0.000000 2.120648 6.315881 5.535242 2.678142 5.422959 4.102188 4.456445 4.803471 2.703270 5.188780 4.611115 5.258333 1.105160 7.556387 6.200320 2.201501 8.676496 4.086301 5.532684 5.799195 4.450391 3.790495 5.313587 6.029776 4.576278 5.891577 0.000000 2.119143 6.254086 6.628411 2.671962 4.782884 4.151457 5.070818 4.648178 2.697373 4.926107 5.440136 4.565644 1.104733 7.307493 7.388810 2.202180 8.622434 4.943798 6.069389 5.738662 4.532477 4.758640 5.900828 5.351206 3.651572 5.053646 1.788941 0.000000 6.254118 2.120465 6.286292 5.480349 2.698861 4.102034 4.827360 4.406512 5.189579 2.713679 5.281646 4.490662 7.499799 1.105228 7.132082 8.582305 2.201545 5.829269 4.492345 4.047025 5.488861 5.938960 4.588627 5.128900 5.213986 3.647853 7.874501 7.400385 0.000000 6.256619 2.120062 5.566479 4.877780 2.659866 4.145548 4.623758 5.027428 4.963776 2.692286 4.538982 5.381145 7.331978 1.104848 6.103646 8.621231 2.202248 5.718810 4.488311 4.865762 6.027389 5.081040 3.603084 6.236798 5.891953 4.679157 7.481115 7.192404 1.788363 0.000000 6.990183 5.979799 2.062978 6.213831 7.394551 5.892077 4.456334 6.974657 6.258491 6.384533 3.352959 8.421037 7.661106 6.934789 1.101627 8.637330 6.790230 4.554317 4.530207 6.901886 6.944212 3.665470 3.688267 9.143256 8.724241 8.707990 7.001123 8.294391 7.937632 6.987305 0.000000 5.993606 5.720931 2.135125 4.908827 6.595830 5.262036 4.094231 6.569679 5.221099 5.769327 2.715694 7.875100 6.425318 6.719765 1.111491 7.534838 6.948861 4.223893 4.577201 6.767993 6.563327 2.483715 3.100819 8.727500 7.974993 8.154171 5.654967 6.949266 7.682744 6.568311 1.806000 0.000000 6.658980 4.923910 2.135626 5.376653 6.221322 5.265301 4.109465 6.567883 5.636124 5.365209 2.721971 7.866356 7.371752 5.653175 1.111508 8.576397 5.596930 4.608279 4.232138 6.526567 6.803915 3.066530 2.521424 8.714868 8.167327 7.947213 6.784044 7.792310 6.710742 5.509759 1.805764 1.803965 0.000000 3.398685 8.196930 7.780647 4.867134 7.067243 5.829564 6.409230 5.919431 4.581756 6.976448 6.928468 5.924679 2.164047 9.427684 8.583918 1.105328 10.621385 5.849788 7.369070 6.973495 5.338018 6.240830 7.672370 6.358867 5.013364 6.723279 2.551031 2.551124 9.521034 9.466498 9.287988 8.073017 9.244637 0.000000 2.683071 7.341791 6.661463 4.655496 6.672787 4.917761 5.255487 4.815705 4.005163 6.291498 5.985766 5.132026 2.179768 8.702477 7.634704 1.103471 9.736934 4.510640 6.110988 5.761566 4.014727 5.493300 6.859090 5.464590 4.460484 6.086902 2.550621 3.116512 8.846578 8.914024 8.230050 7.285250 8.388025 1.790320 0.000000 2.680833 7.287885 7.594243 4.651663 6.162935 4.958050 5.785121 4.659422 4.000506 6.075790 6.645340 4.417730 2.179043 8.486417 8.628091 1.103445 9.688019 5.299484 6.600220 5.699320 4.104126 6.201146 7.323254 4.703158 3.503288 5.278357 3.115661 2.551368 8.426282 8.672448 9.355261 8.330425 9.222782 1.790280 1.790122 0.000000 8.191118 3.398290 6.538732 7.158596 4.871183 5.821305 5.930526 6.314903 7.009404 4.584162 5.976475 6.776898 9.447670 2.164440 7.068453 10.607319 1.105356 6.977063 5.325728 5.713309 7.281027 6.816638 5.084776 7.351789 7.570033 6.073071 9.611719 9.456877 2.550082 2.552227 7.674287 7.832163 6.388470 11.549471 10.737502 10.598330 0.000000 7.326067 2.680047 5.663030 6.742123 4.666593 4.906774 4.855387 5.131570 6.311946 4.010576 5.232828 5.787878 8.708379 2.179572 6.477808 9.710741 1.103390 5.788347 4.042722 4.338122 5.997038 6.209988 4.596572 6.228547 6.707233 5.283953 8.915709 8.893506 2.551891 3.116374 6.989624 7.327609 6.038043 10.723459 9.698946 9.677656 1.790649 0.000000 7.330180 2.681112 4.854203 6.263504 4.644608 4.945206 4.655589 5.675810 6.129381 3.997347 4.484355 6.504690 8.566112 2.178908 5.326574 9.747211 1.103397 5.679840 4.041083 5.112686 6.495967 5.397330 3.615017 7.170151 7.248349 6.043298 8.572138 8.722693 3.115575 2.550944 5.890477 6.151086 4.668693 10.677040 9.762826 9.894698 1.790914 1.789106 0.000000 0.4997776 0.3122788 0.2259904 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= 209 209 209 209 209 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 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= 10731 NPrTT= 53724 LenC2= 9695 LenP2D= 30817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.85D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 209 209 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -845.046789239263 -845.184657724342 -0.137868485079 -845.254129373445 -0.069471649103 -844.685455187734 0.568674185711 -845.461235392733 -0.775780204999 -845.497618753397 -0.036383360663 -845.500053004985 -0.002434251588 -845.500133345677 -0.000080340692 -845.500146911669 -0.000013565992 -845.500143928381 0.000002983287 -845.500143200455 0.000000727926 -845.500144303707 -0.000001103253 -845.500144326488 -0.000000022780 -845.500144335070 -0.000000008583 -845.500144335573 -0.000000000502 -845.500144335865 -0.000000000293 -845.500144335880 -0.000000000015 -845.500144336 17 8.425565921192e+02 -4.690249185978e+03 1.645920720284e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 402653184 MDV= 137868086 LenX= 137868086 LenY= 137821849 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.24185964e-02 1.62538898e-01 6.61114415e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006151258 0.003742579 0.024771336 -0.006135270 0.002673028 0.027958725 -0.002936844 -0.000034762 0.031048497 -0.019602176 -0.000803095 -0.032580753 0.018896404 -0.007848554 -0.031401845 -0.004482294 0.010043602 0.006326441 0.000007153 0.007307728 0.017310787 0.007357179 -0.001015273 0.006554113 0.033384453 -0.006218913 0.011905132 -0.034854068 0.001797977 0.010983184 -0.003131846 -0.016723868 -0.003400784 0.000249020 -0.000208426 -0.001079647 -0.027712747 0.001593588 -0.010982989 0.027672664 -0.003973936 -0.010692713 0.001946413 0.012752276 -0.001332210 0.003299114 0.001148641 0.009039480 -0.003244152 0.001622587 0.009074108 -0.006631313 -0.000904271 -0.000422982 0.006078036 -0.002708157 0.000170636 0.006469670 0.003297313 0.002129635 -0.004336627 0.006142392 -0.000175680 -0.007697684 -0.001597323 -0.010325636 0.008562621 -0.004289235 -0.008887187 -0.000693648 -0.004494458 0.004593207 -0.005497405 -0.001364359 -0.004939108 0.004396306 -0.003347968 -0.004907627 0.001587872 0.001880672 -0.007782215 0.001300084 -0.004341882 -0.006983923 -0.001791325 -0.003951118 -0.006995123 -0.001602757 0.002290786 -0.007894941 0.000108917 0.003885520 0.004480211 -0.005932763 0.002896320 -0.010481296 0.008718167 0.000266397 -0.008806709 -0.005215177 -0.000091771 -0.003782896 -0.000646914 0.006247426 0.001982176 -0.001728111 -0.005366658 0.003716634 0.005174935 -0.000877385 -0.003855842 0.000896331 -0.005479403 0.003616198 0.001616525 0.006051981 0.002051607 0.034854068 0.010369232 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -845.523679459250 -845.523721698124 -0.000042238873 -845.523721858619 -0.000000160495 -845.523721904767 -0.000000046148 -845.523722047769 -0.000000143003 -845.523722061816 -0.000000014047 -845.523722062302 -0.000000000486 -845.523722062303 -0.000000000001 -845.523722062310 -0.000000000007 -845.523722062 9 8.414833146410e+02 -4.652424780041e+03 1.627836462426e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 402653184 MDV= 137868086 LenX= 137868086 LenY= 137821849 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806763 -18.805618 -18.759241 -18.758943 -18.753912 -10.027987 -10.027246 -9.958397 -9.958011 -9.946864 -9.932528 -9.929454 -9.904517 -9.901652 -9.898333 -9.897552 -9.878555 -1.010910 -1.005169 -0.931818 -0.927452 -0.922133 -0.763931 -0.707176 -0.699796 -0.684039 -0.645021 -0.598149 -0.596865 -0.573536 -0.552986 -0.534216 -0.523851 -0.498037 -0.463610 -0.439357 -0.437766 -0.427755 -0.416904 -0.415133 -0.405867 -0.396609 -0.393419 -0.382508 -0.374219 -0.370170 -0.362913 -0.355778 -0.353817 -0.351143 -0.348995 -0.343031 -0.331863 -0.319275 -0.317935 -0.314294 -0.311151 -0.301215 -0.296900 -0.292460 -0.288278 -0.260826 -0.256517 -0.254025 -0.225774 -0.221876 -0.195606 -0.050259 -0.045961 0.037902 0.054274 0.063098 0.079242 0.082779 0.097211 0.098859 0.102205 0.112706 0.119164 0.125570 0.134150 0.138514 0.144737 0.147927 0.156664 0.158687 0.161200 0.164129 0.166785 0.170922 0.173268 0.176019 0.180786 0.182550 0.185149 0.186501 0.189082 0.192164 0.195513 0.199934 0.203810 0.217308 0.228782 0.236305 0.242662 0.243766 0.253852 0.256755 0.267402 0.270914 0.272054 0.273743 0.279020 0.286013 0.294627 0.306077 0.312250 0.318883 0.324010 0.327409 0.340136 0.352001 0.353410 0.362452 0.368574 0.383259 0.386813 0.415145 0.425889 0.432304 0.453282 0.462063 0.464222 0.484769 0.487892 0.508054 0.529913 0.538357 0.542049 0.571515 0.578381 0.585396 0.612259 0.630303 0.718445 0.735432 0.749881 0.769461 0.785618 0.790659 0.792929 0.820149 0.830475 0.857371 0.858812 0.864258 0.881686 0.886219 0.901429 0.918418 0.940722 0.945058 0.952843 0.977167 1.006158 1.014736 1.024798 1.030701 1.053054 1.055935 1.059719 1.065068 1.068886 1.074438 1.083638 1.086138 1.096410 1.101013 1.106984 1.128600 1.159660 1.169913 1.187622 1.209699 1.230398 1.250847 1.257463 1.263870 1.282151 1.355983 1.442095 1.494276 1.707050 1.724252 1.744500 1.795086 1.829709 22.397990 22.488683 22.489892 22.498445 22.515909 22.568726 22.607083 22.614178 22.618156 22.663598 22.674312 22.697481 41.517130 41.522111 41.534461 41.579397 41.602758 29.115339 29.115340 29.116358 29.116336 29.118478 15.955838 15.955880 15.959671 15.959697 15.956722 15.958773 15.958783 15.957587 15.955983 15.956559 15.956560 15.956866 2.454003 2.509282 2.790293 2.836151 2.492038 1.465124 1.530758 1.534345 1.441466 1.544349 1.613977 1.621653 1.544690 1.401169 1.494138 1.620572 1.721991 1.359688 1.133790 1.248426 1.382452 1.435019 1.384012 1.901077 1.852256 1.310081 1.413063 1.408112 1.331680 1.395791 1.264406 1.232745 1.352009 1.342711 1.478000 1.265697 1.257340 1.410830 1.375708 1.224709 1.989907 1.349403 1.730708 1.630014 2.139630 2.193116 2.267000 2.387155 2.435297 2.173059 2.297102 2.311349 2.117954 1.692015 2.201870 1.283078 1.156286 1.354256 1.202685 1.214034 1.129518 1.391177 1.541576 1.456628 1.436560 1.588348 1.003457 1.060424 1.223672 1.160283 1.197034 1.353054 1.288681 1.510456 1.243470 1.316772 1.240234 1.314029 1.172618 1.235637 1.470416 1.289858 1.558310 1.812482 1.434226 1.535993 1.499372 1.620973 1.118803 1.439677 1.319677 1.419403 1.677605 1.481011 1.406730 1.523445 1.664676 1.360564 1.714429 1.874542 1.621064 1.435750 2.145551 2.065066 1.688168 2.227664 2.160286 1.799747 2.033758 2.336177 1.952735 2.092725 2.463534 2.101426 2.459902 2.350773 2.718311 2.732989 1.905468 2.181192 2.193064 2.012368 1.978992 2.517890 2.075885 1.942501 2.274990 2.478854 2.491063 2.649008 2.624509 2.477442 2.471319 2.608500 2.746615 2.762842 2.977008 2.974326 2.982234 2.835672 2.852459 2.938746 2.875474 2.986975 2.977294 3.060184 2.900712 2.711407 2.572601 2.884416 2.866728 2.645437 2.665984 2.485737 2.551368 2.649937 2.662037 2.684964 2.645414 2.674976 2.762099 2.737514 2.752449 2.851722 2.639101 2.951288 2.772789 2.714571 2.800555 2.699013 2.745978 2.868116 3.442274 3.103496 3.403231 5.096958 5.088614 5.052726 5.442836 5.452217 57.403739 57.405629 57.405149 57.397312 57.390516 57.404688 57.406723 57.382393 57.384372 57.390036 57.388675 57.391400 105.848804 105.848078 105.846418 105.836873 105.838080 8.414833146410D+02 PT5853.700S Mon May 1 21:47:05 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.243689 -0.238865 -0.248839 -0.166347 -0.168666 0.129400 -0.475628 -0.436989 0.142593 0.133401 -0.311765 -0.714768 -0.228156 -0.228994 -0.513437 -0.685137 -0.684968 0.247925 0.246786 0.229432 0.236268 0.210886 0.206389 0.219315 0.230923 0.229487 0.223948 0.224107 0.226546 0.222076 0.234458 0.203020 0.201645 0.216257 0.229930 0.227137 0.216205 0.228314 0.229800 0.00000 -10.02799 -10.02725 -9.95840 -9.95801 -9.94686 -9.93253 -9.92945 -9.90452 -9.90165 -9.89833 -9.89755 -9.87855 -1.01091 -1.00517 -0.93182 -0.92745 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13241 0.85924 0.95061 0.90651 0.97554 1.24476 1.19232 0.15181 0.45793 0.40072 1.13241 0.85924 0.94989 0.90870 0.97633 1.22386 1.21244 0.15226 0.43293 0.42649 1.13240 0.85938 0.94511 0.91266 1.33594 0.95780 1.11324 0.46282 0.16986 0.38480 1.13253 0.85912 0.97534 0.86340 1.31038 1.01657 1.05001 0.44155 0.35722 0.22257 1.13253 0.85911 0.97599 0.86264 1.31034 1.02703 1.03879 0.43981 0.30218 0.27211 1.17435 0.81377 0.72236 0.60928 0.83838 0.88344 0.86928 0.05568 -0.02260 -0.03614 1.17428 0.81408 0.72424 0.66120 0.94579 0.83220 0.88636 0.17997 0.04992 0.14366 1.17431 0.81414 0.72392 0.65046 0.93731 0.86042 0.85164 0.15889 0.05267 0.15264 1.17464 0.81380 0.80154 0.28875 0.84370 0.73465 0.85176 0.06342 0.17344 0.06164 1.17464 0.81381 0.80095 0.28809 0.83700 0.78661 0.80717 0.06497 0.14150 0.09949 1.17441 0.81414 0.74149 0.63818 0.95196 0.76672 0.86512 0.22661 0.02813 0.11165 1.17422 0.81434 0.72135 0.70822 0.92971 0.86149 0.92253 0.24035 0.14425 0.20317 1.17444 0.81421 0.75065 0.60152 0.72598 0.96833 0.87986 0.02024 0.18220 0.10445 1.17444 0.81421 0.75054 0.60150 0.73671 0.92217 0.91512 0.02140 0.14781 0.13927 1.17437 0.81433 0.74796 0.65817 0.94109 0.80038 0.88760 0.19003 0.11654 0.16861 1.17422 0.81436 0.72604 0.68316 0.88487 0.93111 0.90512 0.15214 0.22276 0.18065 1.17422 0.81436 0.72608 0.68302 0.88153 0.92187 0.91766 0.14741 0.20724 0.19973 0.51065 0.26491 0.50827 0.24829 0.51273 0.27626 0.51111 0.26076 0.51478 0.26714 0.51456 0.27458 0.51058 0.27943 0.50993 0.25353 0.51059 0.25439 0.51305 0.26049 0.51238 0.25275 0.51315 0.26066 0.51250 0.25429 0.51430 0.25520 0.51248 0.28587 0.51266 0.28756 0.50710 0.27938 0.50875 0.26179 0.50861 0.26097 0.50715 0.28035 0.50875 0.26168 0.50852 0.26026 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.271854 -0.274533 -0.274027 -0.228685 -0.220541 0.092197 -0.411697 -0.376402 0.192666 0.185773 -0.318413 -0.719637 -0.221880 -0.223179 -0.499083 -0.674434 -0.673100 0.224433 0.243433 0.211013 0.228122 0.218075 0.210865 0.209992 0.236536 0.235016 0.226459 0.234867 0.226189 0.233213 0.230503 0.201654 0.199783 0.213514 0.229457 0.230412 0.212506 0.229570 0.231216 0.00000 5.62481780e-03 1.36989300e-01 4.88389589e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0143 0.3482 1.2414 1.2893 -79.0682 -100.9682 -111.5581 -0.7154 -1.9513 -8.6220 18.1300 -3.7701 -14.3599 -0.7154 -1.9513 -8.6220 -11.0055 32.1134 -1.5987 9.2919 -17.8204 -27.4814 1.8090 -5.4723 -15.3775 -8.2706 -3352.9297 -2096.1198 -633.3782 -187.7593 15.2592 -84.0425 -50.8559 -8.6950 -0.3000 -991.5907 -738.6026 -515.0221 14.1164 -3.4321 -44.6317 0 -845.5237221 7.422E-9 1.921E-5 13.4792039,-2.8029582,-10.6762457,-0.5319153,-1.4507511,-6.4102403 C01 [X(C12H22O5)] 0.0056248 0.1369893 0.4883896 @ 0.000035495 -0.000019780 -0.000038309 0.000036724 -0.000029356 0.000025560 0.000012273 0.000015215 0.000023484 -0.000022155 0.000016356 -0.000071960 0.000046201 0.000007086 0.000000774 -0.000023237 0.000034705 0.000016596 0.000012851 -0.000002171 0.000006657 0.000011677 0.000000601 0.000002751 -0.000003850 0.000005421 0.000121278 -0.000048681 -0.000017025 -0.000047815 -0.000017231 -0.000030506 -0.000005825 -0.000015129 -0.000009593 0.000000730 -0.000021406 0.000026108 -0.000006087 -0.000000416 0.000021452 -0.000012757 0.000000841 0.000005580 0.000014196 -0.000011322 -0.000001750 0.000008573 0.000004111 0.000006914 0.000009264 -0.000013681 0.000000953 0.000002163 -0.000005915 -0.000010533 -0.000005931 -0.000004047 -0.000002392 -0.000000928 -0.000008593 -0.000004083 0.000000518 0.000004453 0.000002960 -0.000007233 0.000006429 0.000006625 0.000001925 -0.000003784 0.000002373 -0.000002469 0.000003237 0.000002569 -0.000007733 0.000001632 -0.000002395 -0.000003895 0.000008020 -0.000000031 -0.000010650 0.000003363 -0.000003455 -0.000009487 0.000002657 -0.000008074 0.000008875 -0.000003692 -0.000010237 -0.000002654 0.000002654 0.000000040 0.000012096 0.000000839 -0.000000175 -0.000001502 0.000007049 -0.000000956 -0.000000115 0.000000547 0.000004304 -0.000010503 0.000002489 0.000006843 -0.000006081 0.000002437 0.000002109 -0.000011521 0.000002364 -0.000006246 0.000002697 -0.000004060 -0.000007626 0.000004083 -0.000001143 -0.000001832 0.000001235 224.1253999999999 AuxInfo=1/0/N:12,16,17,15,8,13,14,7,11,9,10,6,4,5,3,1,2/E:(2,3)(6,7)(10,11)(13,14)(16,17)/CRV:10.3,11.3,13.1,14.1/rA:39OOOO1O1CCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s3s7;s8;s1;s2;s3;s13;s14;s7;s7;s8;s8;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000030193 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H22O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1253999999999 0 1 AuxInfo=1/0/N:12,16,17,15,8,13,14,7,11,9,10,6,4,5,3,1,2/E:(2,3)(6,7)(10,11)(13,14)(16,17)/CRV:10.3,11.3,13.1,14.1/rA:39OOOO1O1CCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s3s7;s8;s1;s2;s3;s13;s14;s7;s7;s8;s8;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19891.inp" -scrdir="/scratch/" chk=000030193-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000030193 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000390 0.000084 0.100868 0.027605 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.197273e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1337.5812864168 214 496 214 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1253999999999 AuxInfo=1/0/N:12,16,17,15,8,13,14,7,11,9,10,6,4,5,3,1,2/E:(2,3)(6,7)(10,11)(13,14)(16,17)/CRV:10.3,11.3,13.1,14.1/rA:39OOOO1O1CCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s3s7;s8;s1;s2;s3;s13;s14;s7;s7;s8;s8;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.815802 0.000000 5.119808 4.208530 0.000000 2.322048 4.072184 4.528629 0.000000 4.004908 2.323832 5.551174 3.014472 0.000000 2.433205 2.424773 3.850029 2.484627 2.489434 0.000000 3.242361 2.768794 2.393570 3.204490 3.749237 1.567199 0.000000 2.756629 3.160344 4.917479 3.773134 3.263303 1.571832 2.537686 0.000000 1.394472 3.684934 4.357390 1.250858 2.889929 1.542253 2.503043 2.603176 0.000000 3.657109 1.396984 4.470016 2.915848 1.249693 1.541240 2.593462 2.501804 2.500853 0.000000 4.026655 3.211231 1.470157 3.150804 4.166230 2.629462 1.533698 3.958429 3.043580 3.169817 0.000000 3.168007 3.915557 6.358152 4.250108 3.227785 2.641968 3.966367 1.541764 3.202568 3.033629 5.255310 0.000000 1.497450 6.117772 5.999987 2.736890 5.025735 3.817436 4.496354 4.240547 2.450216 4.891384 4.958676 4.439949 0.000000 6.100246 1.496991 5.391507 5.103730 2.740384 3.811219 4.245293 4.428180 4.915617 2.452398 4.461430 4.846954 7.330834 0.000000 6.172846 5.169985 1.459988 5.193237 6.408305 5.044634 3.729944 6.265208 5.330950 5.463607 2.427666 7.643232 6.838855 6.135498 0.000000 2.426291 7.237844 7.001683 4.227363 6.232398 4.844047 5.455713 4.837305 3.721343 6.052293 6.125597 4.901272 1.524799 8.501714 7.928563 0.000000 7.240667 2.425660 5.527010 6.319058 4.230403 4.834365 4.851815 5.352753 6.086669 3.723370 4.966422 5.970105 8.530833 1.524886 6.173323 9.662177 0.000000 3.003581 3.823493 2.611000 3.568555 4.609533 2.182555 1.106362 2.734380 2.736932 3.525389 2.160675 4.195047 4.167331 5.314319 3.977677 4.899285 5.885853 0.000000 4.162297 2.488369 2.577452 4.191909 4.074016 2.178325 1.103568 2.710515 3.457987 2.826889 2.147375 4.173665 5.505412 3.899753 3.958750 6.370265 4.221439 1.783862 0.000000 3.814581 2.877605 4.899494 4.609897 3.643642 2.167979 2.691800 1.107505 3.519856 2.731205 4.137059 2.183312 5.309164 4.070872 6.286704 5.881289 4.743831 3.009503 2.393591 0.000000 2.492669 4.090157 4.939896 4.065332 4.233286 2.169607 2.703265 1.104710 2.819856 3.449750 4.165656 2.174628 3.904925 5.443711 6.325780 4.235029 6.275087 2.431396 2.989723 1.781597 0.000000 3.672927 3.968601 2.123237 2.553398 4.363294 2.937441 2.205167 4.356692 2.750432 3.585333 1.109974 5.516943 4.308366 5.172613 2.674156 5.557715 5.854687 2.531773 3.092246 4.777806 4.459929 0.000000 4.647501 2.662672 2.124842 3.351393 3.746901 2.899938 2.190883 4.306400 3.443713 2.854999 1.111139 5.459191 5.598808 3.663369 2.702407 6.875671 4.148146 3.093959 2.510915 4.380538 4.760195 1.800163 0.000000 3.940201 4.714034 7.090819 5.301652 4.253061 3.578174 4.716416 2.178846 4.198457 4.021539 6.116413 1.105395 5.155285 5.585376 8.443295 5.334059 6.571523 4.808891 4.776936 2.503878 2.504817 6.440112 6.375659 0.000000 2.612630 4.583509 6.681874 3.879368 3.429530 2.930522 4.335909 2.194693 2.918055 3.455060 5.496417 1.103385 3.643342 5.530133 7.895872 4.054975 6.772892 4.451262 4.783947 3.106005 2.524188 5.537126 5.768814 1.785104 0.000000 3.891143 3.542279 6.668639 4.431347 2.631413 2.931489 4.343627 2.210539 3.590635 2.723717 5.483768 1.103903 5.112006 4.175137 7.877747 5.750679 5.385128 4.811401 4.456401 2.567787 3.110352 5.800442 5.463291 1.786498 1.784553 0.000000 2.120648 6.315881 5.535241 2.678141 5.422958 4.102187 4.456445 4.803471 2.703269 5.188780 4.611115 5.258333 1.105160 7.556387 6.200319 2.201501 8.676496 4.086301 5.532683 5.799195 4.450392 3.790495 5.313587 6.029775 4.576278 5.891577 0.000000 2.119143 6.254087 6.628411 2.671963 4.782884 4.151456 5.070818 4.648178 2.697373 4.926107 5.440136 4.565644 1.104732 7.307492 7.388810 2.202179 8.622435 4.943798 6.069389 5.738662 4.532478 4.758641 5.900828 5.351205 3.651573 5.053646 1.788941 0.000000 6.254118 2.120465 6.286292 5.480349 2.698861 4.102034 4.827360 4.406512 5.189579 2.713679 5.281646 4.490663 7.499798 1.105228 7.132082 8.582305 2.201546 5.829269 4.492346 4.047025 5.488861 5.938960 4.588627 5.128900 5.213987 3.647853 7.874501 7.400385 0.000000 6.256619 2.120062 5.566479 4.877779 2.659866 4.145548 4.623758 5.027428 4.963776 2.692285 4.538982 5.381146 7.331978 1.104848 6.103645 8.621231 2.202248 5.718810 4.488311 4.865762 6.027388 5.081039 3.603083 6.236798 5.891954 4.679157 7.481114 7.192404 1.788363 0.000000 6.990183 5.979799 2.062978 6.213830 7.394551 5.892077 4.456334 6.974657 6.258491 6.384532 3.352958 8.421036 7.661105 6.934789 1.101627 8.637328 6.790229 4.554317 4.530206 6.901885 6.944212 3.665470 3.688267 9.143256 8.724241 8.707990 7.001122 8.294390 7.937632 6.987305 0.000000 5.993605 5.720931 2.135125 4.908826 6.595829 5.262036 4.094231 6.569678 5.221099 5.769326 2.715694 7.875100 6.425318 6.719764 1.111491 7.534837 6.948860 4.223893 4.577200 6.767993 6.563327 2.483714 3.100819 8.727499 7.974993 8.154171 5.654967 6.949266 7.682743 6.568311 1.806000 0.000000 6.658979 4.923910 2.135626 5.376652 6.221322 5.265301 4.109465 6.567882 5.636124 5.365208 2.721970 7.866356 7.371752 5.653174 1.111508 8.576396 5.596930 4.608279 4.232137 6.526567 6.803915 3.066529 2.521424 8.714867 8.167327 7.947213 6.784043 7.792310 6.710742 5.509758 1.805765 1.803964 0.000000 3.398685 8.196930 7.780646 4.867134 7.067242 5.829563 6.409230 5.919431 4.581755 6.976449 6.928468 5.924679 2.164047 9.427684 8.583918 1.105328 10.621385 5.849788 7.369069 6.973495 5.338018 6.240830 7.672369 6.358866 5.013363 6.723279 2.551032 2.551124 9.521034 9.466498 9.287987 8.073017 9.244636 0.000000 2.683071 7.341791 6.661462 4.655496 6.672787 4.917761 5.255487 4.815706 4.005163 6.291498 5.985766 5.132027 2.179768 8.702477 7.634704 1.103471 9.736934 4.510640 6.110988 5.761566 4.014728 5.493300 6.859090 5.464590 4.460484 6.086903 2.550621 3.116511 8.846578 8.914024 8.230050 7.285249 8.388024 1.790319 0.000000 2.680834 7.287886 7.594243 4.651664 6.162935 4.958050 5.785121 4.659423 4.000506 6.075790 6.645340 4.417730 2.179043 8.486417 8.628092 1.103445 9.688020 5.299485 6.600220 5.699321 4.104127 6.201147 7.323253 4.703157 3.503288 5.278358 3.115661 2.551368 8.426282 8.672448 9.355261 8.330425 9.222782 1.790280 1.790122 0.000000 8.191118 3.398290 6.538732 7.158597 4.871184 5.821306 5.930527 6.314903 7.009404 4.584162 5.976475 6.776899 9.447670 2.164440 7.068453 10.607319 1.105356 6.977063 5.325728 5.713309 7.281027 6.816638 5.084776 7.351789 7.570034 6.073071 9.611719 9.456878 2.550082 2.552228 7.674288 7.832163 6.388471 11.549471 10.737503 10.598331 0.000000 7.326067 2.680046 5.663030 6.742123 4.666594 4.906774 4.855387 5.131570 6.311946 4.010576 5.232828 5.787879 8.708378 2.179573 6.477808 9.710741 1.103391 5.788347 4.042722 4.338122 5.997037 6.209988 4.596572 6.228547 6.707234 5.283953 8.915708 8.893506 2.551891 3.116374 6.989624 7.327609 6.038043 10.723459 9.698946 9.677656 1.790649 0.000000 7.330180 2.681112 4.854204 6.263503 4.644608 4.945206 4.655589 5.675809 6.129381 3.997346 4.484355 6.504690 8.566112 2.178908 5.326574 9.747210 1.103396 5.679840 4.041083 5.112685 6.495967 5.397330 3.615017 7.170151 7.248349 6.043298 8.572137 8.722693 3.115575 2.550944 5.890477 6.151085 4.668693 10.677039 9.762826 9.894698 1.790914 1.789106 0.000000 C12H22O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1253999999999 AuxInfo=1/0/N:12,16,17,15,8,13,14,7,11,9,10,6,4,5,3,1,2/E:(2,3)(6,7)(10,11)(13,14)(16,17)/CRV:10.3,11.3,13.1,14.1/rA:39OOOO1O1CCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s3s7;s8;s1;s2;s3;s13;s14;s7;s7;s8;s8;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4997776 0.3122789 0.2259904 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= 10731 NPrTT= 53724 LenC2= 9695 LenP2D= 30817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.85D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 209 209 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -845.092630124922 -845.220926892820 -0.128296767898 -845.284736595953 -0.063809703133 -844.687059083395 0.597677512558 -845.483785833242 -0.796726749847 -845.520812598729 -0.037026765487 -845.523383523606 -0.002570924878 -845.523506761289 -0.000123237683 -845.523514980739 -0.000008219450 -845.523522262373 -0.000007281634 -845.523598731584 -0.000076469211 -845.523599212767 -0.000000481183 -845.523599193140 0.000000019627 -845.523599240350 -0.000000047210 -845.523599247925 -0.000000007575 -845.523599248026 -0.000000000101 -845.523599248066 -0.000000000040 -845.523599248085 -0.000000000019 -845.523599248 18 8.414839957707e+02 -4.652426210606e+03 1.627837329171e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754539. IVT= 158944 IEndB= 158944 NGot= 402653184 MDV= 137867726 LenX= 137867726 LenY= 137821489 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269606975. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 9.85D-15 1.00D-09 XBig12= 1.53D+02 3.79D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.85D-15 1.00D-09 XBig12= 1.10D+02 2.71D+00. 117 vectors produced by pass 2 Test12= 9.85D-15 1.00D-09 XBig12= 3.39D-01 6.37D-02. 117 vectors produced by pass 3 Test12= 9.85D-15 1.00D-09 XBig12= 1.13D-04 7.55D-04. 58 vectors produced by pass 4 Test12= 9.85D-15 1.00D-09 XBig12= 7.22D-09 7.30D-06. 3 vectors produced by pass 5 Test12= 9.85D-15 1.00D-09 XBig12= 8.14D-13 8.08D-08. 1 vectors produced by pass 6 Test12= 9.85D-15 1.00D-09 XBig12= 2.86D-16 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 530 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.867 2.873 142.888 -1.592 -1.332 125.447 243.050 8.263 210.491 -0.157 6.763 242.212 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2642.900S Mon May 1 21:58:12 2017 -18.80676 -18.80559 -18.75922 -18.75891 -18.75391 -10.02796 -10.02722 -9.95839 -9.95800 -9.94685 -9.93253 -9.92946 -9.90452 -9.90164 -9.89832 -9.89754 -9.87856 -1.01090 -1.00516 -0.93181 -0.92744 -0.92213 -0.76393 -0.70717 -0.69979 -0.68404 -0.64502 -0.59814 -0.59686 -0.57353 -0.55298 -0.53422 -0.52385 -0.49803 -0.46360 -0.43934 -0.43776 -0.42775 -0.41690 -0.41513 -0.40586 -0.39660 -0.39341 -0.38251 -0.37421 -0.37016 -0.36291 -0.35577 -0.35381 -0.35114 -0.34899 -0.34302 -0.33186 -0.31927 -0.31793 -0.31429 -0.31115 -0.30121 -0.29690 -0.29245 -0.28827 -0.26082 -0.25651 -0.25402 -0.22576 -0.22185 -0.19560 -0.05025 -0.04595 0.03792 0.05427 0.06311 0.07927 0.08282 0.09721 0.09888 0.10222 0.11271 0.11917 0.12557 0.13418 0.13852 0.14474 0.14795 0.15667 0.15871 0.16121 0.16414 0.16680 0.17093 0.17328 0.17602 0.18079 0.18256 0.18515 0.18650 0.18909 0.19217 0.19553 0.19993 0.20382 0.21731 0.22880 0.23633 0.24268 0.24377 0.25386 0.25678 0.26745 0.27092 0.27208 0.27376 0.27905 0.28603 0.29473 0.30608 0.31227 0.31890 0.32411 0.32745 0.34015 0.35201 0.35343 0.36247 0.36858 0.38326 0.38682 0.41514 0.42596 0.43234 0.45329 0.46208 0.46422 0.48478 0.48789 0.50815 0.52994 0.53847 0.54210 0.57169 0.57839 0.58544 0.61227 0.63031 0.71847 0.73546 0.74989 0.76946 0.78564 0.79074 0.79299 0.82020 0.83048 0.85738 0.85881 0.86426 0.88169 0.88622 0.90143 0.91842 0.94074 0.94508 0.95287 0.97718 1.00615 1.01472 1.02480 1.03069 1.05306 1.05594 1.05971 1.06507 1.06888 1.07444 1.08364 1.08616 1.09641 1.10103 1.10700 1.12859 1.15966 1.16991 1.18763 1.20971 1.23040 1.25086 1.25749 1.26388 1.28217 1.35602 1.44210 1.49427 1.70710 1.72428 1.74454 1.79510 1.82973 22.39801 22.48870 22.48991 22.49846 22.51591 22.56873 22.60708 22.61419 22.61817 22.66361 22.67432 22.69749 41.51714 41.52214 41.53447 41.57942 41.60278 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.271982 -0.274602 -0.274005 -0.228894 -0.220648 0.092021 -0.411499 -0.376333 0.193265 0.185976 -0.318460 -0.719531 -0.221890 -0.223108 -0.499163 -0.674430 -0.673078 0.224390 0.243371 0.210962 0.228123 0.218056 0.210833 0.209975 0.236444 0.234978 0.226414 0.234866 0.226156 0.233186 0.230519 0.201682 0.199805 0.213486 0.229438 0.230430 0.212476 0.229544 0.231224 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O C C C C C C C C C C C C -0.271982 -0.274602 -0.274005 -0.228894 -0.220648 0.092021 0.056262 0.062752 0.193265 0.185976 0.110430 -0.038134 0.239391 0.236234 0.132843 -0.001075 0.000166 0.00000 2.90174931e-02 1.32219710e-01 4.89005330e-01 1.73866768e+02 2.87276287e+00 1.42888002e+02 -1.59171993e+00 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