Gaussian 09 GINC-KIMIK2019 CBGUSER 000192898 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 204.13729999999993 0 1 AuxInfo=1/0/N:16,15,9,10,6,5,13,11,7,14,12,8,4,3,2,1/E:(3,4)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:32OO1O1CCCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s1s7;s4;s4;s8;s2s7;s11;s3s12s13;s11;s13;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14879.inp" -scrdir="/scratch/" chk=000192898.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 000192898 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 13 13 15 15 15 16 16 16 4 8 12 14 5 9 10 6 17 18 7 19 20 8 12 11 21 22 23 24 25 26 13 15 14 14 16 27 28 29 30 31 32 1.498 1.3549 1.2062 1.204 1.5334 1.5225 1.5247 1.533 1.1094 1.1059 1.4974 1.1129 1.1101 1.3613 1.4644 1.4858 1.0953 1.0984 1.0979 1.0985 1.0977 1.0953 1.352 1.4893 1.56 1.5015 1.4874 1.1001 1.1007 1.1026 1.0992 1.1002 1.1045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 1 5 5 9 4 4 4 6 6 17 5 5 5 7 7 19 6 6 8 1 1 7 4 4 4 21 21 22 4 4 4 24 24 25 8 8 13 2 2 7 11 11 14 3 3 12 11 11 11 27 27 28 13 13 13 30 30 31 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 8 5 9 10 9 10 10 6 17 18 17 18 18 7 19 20 19 20 20 8 12 12 7 11 11 21 22 23 22 23 23 24 25 26 25 26 26 13 15 15 7 14 14 14 16 16 12 13 13 27 28 29 28 29 29 30 31 32 31 32 32 118.637 109.9663 105.7883 100.7652 113.7651 112.6717 112.8116 111.7021 109.6656 109.9329 109.2333 110.3248 105.8078 110.8816 110.1278 110.822 109.6352 109.7355 105.4992 121.5521 117.974 120.4008 124.4167 112.2174 123.3259 111.7097 111.6865 111.2802 107.5613 107.7387 106.6113 111.2298 111.6486 111.4723 106.4747 107.7425 108.0414 118.9038 117.8363 123.2588 125.7695 120.3222 113.9083 120.4475 123.9145 115.6166 121.172 123.1697 115.6282 111.3959 111.2345 112.4121 107.3403 107.2671 106.9134 112.1999 111.1739 111.6263 107.5148 106.8889 107.1633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 4 4 1 1 1 9 9 9 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 9 9 9 4 4 4 17 17 17 18 18 18 5 5 19 19 20 20 6 6 12 12 6 6 8 8 1 1 7 7 8 8 15 15 8 8 8 13 13 13 2 2 7 7 11 11 16 16 11 11 11 14 14 14 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 4 4 4 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 16 16 5 9 10 7 11 6 17 18 6 17 18 6 17 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 7 19 20 7 19 20 7 19 20 8 12 8 12 8 12 1 11 1 11 2 14 2 14 13 15 13 15 14 16 14 16 27 28 29 27 28 29 3 13 3 13 3 12 3 12 30 31 32 30 31 32 -35.4664 87.7836 -154.5787 7.4856 -174.7535 54.404 -66.8437 177.2234 -64.0386 174.7138 58.7808 165.943 44.6954 -71.2376 172.7566 -66.7238 52.2922 -66.4305 54.089 173.105 63.518 -175.9625 -56.9465 -56.4941 62.2903 -176.7668 -173.6309 -54.8464 66.0964 55.8661 174.6505 -64.4066 -45.7117 -167.2363 76.4124 75.7863 -45.7383 -162.0896 -168.3074 70.168 -46.1833 18.0397 -158.8634 139.853 -37.0501 -104.7161 78.3809 1.8996 -175.6194 178.7284 1.2094 16.7466 -163.3459 -160.1937 19.7139 171.1778 -9.1974 -11.0328 168.5919 -2.702 179.0572 177.6948 -0.546 -122.97 117.316 -2.5432 56.6371 -63.0769 177.0639 -33.4275 148.51 146.6594 -31.4031 -154.4408 23.5787 23.9402 -158.0403 45.1521 -75.2891 165.1076 -133.166 106.3928 -13.2105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42000 LenC2= 7692 LenP2D= 25808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.28D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00129 0.00142 0.00313 0.00461 0.00631 0.00791 0.01171 0.01405 0.01581 0.01626 0.01963 0.02001 0.03364 0.03655 0.03869 0.04150 0.04229 0.05002 0.05566 0.05612 0.05618 0.05675 0.05730 0.05943 0.06513 0.07266 0.07288 0.07640 0.08183 0.08307 0.09280 0.09563 0.11316 0.14463 0.15531 0.15851 0.15972 0.15975 0.15998 0.16004 0.16014 0.16052 0.16063 0.16093 0.16198 0.16634 0.17340 0.20376 0.23069 0.24806 0.24960 0.25015 0.25070 0.25194 0.26014 0.27247 0.28058 0.28585 0.29640 0.30048 0.30366 0.31299 0.31672 0.32362 0.32597 0.32694 0.32824 0.33057 0.33206 0.33253 0.33596 0.33643 0.33766 0.33788 0.33884 0.33909 0.33928 0.33954 0.34110 0.34234 0.34345 0.35024 0.35914 0.42031 0.49179 0.52212 0.55880 0.81433 1.01921 RFO step: Lambda=-1.96352199D-07. 1 2 3 0.00125659 0.00000132 0.00000000 0.00000132 0.00000042 0.00000042 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 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 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 2.88189 2.62418 2.40463 2.39169 2.92095 2.91307 2.89763 2.91480 2.09152 2.08931 2.86241 2.08804 2.09378 2.62207 2.75544 2.80753 2.08839 2.08419 2.08524 2.08543 2.08553 2.08755 2.61282 2.85731 2.94635 2.81835 2.86445 2.07807 2.08934 2.08852 2.08949 2.08980 2.08155 2.06536 1.89688 1.85992 1.80653 1.97414 1.95978 1.95495 1.95482 1.89066 1.89676 1.91563 1.93033 1.87337 1.93001 1.93447 1.93700 1.89904 1.92489 1.83608 2.12725 2.08054 2.07475 2.15296 1.95946 2.17074 1.91913 1.94847 1.92460 1.88882 1.89173 1.88972 1.93057 1.93390 1.92018 1.89238 1.89207 1.89371 2.09839 2.04181 2.14294 2.13675 2.08625 2.06017 2.08612 2.15741 2.03962 2.08320 2.12478 2.07520 1.95076 1.93245 1.93193 1.89803 1.90080 1.84653 1.95054 1.94855 1.90864 1.87514 1.88948 1.88949 -0.66400 1.46876 -2.75028 0.14820 -3.00105 1.00190 -1.11333 3.13977 -1.05993 3.10803 1.07794 2.98973 0.87450 -1.15559 3.13799 -1.04855 1.05293 -1.06197 1.03469 3.13616 1.17408 -3.01246 -0.91098 -0.99199 1.10722 -3.08190 -3.03459 -0.93538 1.15868 1.00496 3.10416 -1.08496 -0.82001 -2.92759 1.32204 1.28074 -0.82684 -2.86038 -2.93867 1.23694 -0.79661 0.29190 -2.81088 2.42044 -0.68234 -1.85720 1.32321 0.05420 -3.07881 -3.12608 0.02409 -0.01927 3.11741 -3.12322 0.01345 3.11479 -0.01677 -0.03455 3.11708 0.00387 -3.12922 3.13484 0.00174 -3.09875 1.06546 -0.97662 0.05314 -2.06582 2.17528 -0.04074 3.09568 3.10562 -0.04114 -3.11494 0.03195 0.01872 -3.11757 1.03473 -1.06604 3.12657 -2.09858 2.08385 -0.00674 -0.00004 -0.00002 0.00010 0.00005 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00004 -0.00007 -0.00003 0.00008 0.00000 -0.00005 0.00010 -0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00001 -0.00004 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00009 0.00008 -0.00001 0.00002 -0.00001 -0.00004 0.00003 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00006 -0.00005 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00005 -0.00002 -0.00002 0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00005 0.00002 -0.00004 -0.00002 -0.00004 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00003 0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00013 0.00007 -0.00012 -0.00004 -0.00005 -0.00002 0.00007 -0.00008 -0.00004 0.00000 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-0.00003 0.00019 0.00015 0.00021 -0.00009 -0.00003 0.00249 0.00266 0.00265 0.00273 0.00289 0.00289 -0.00040 -0.00029 -0.00053 -0.00042 0.00019 0.00007 0.00013 0.00002 -0.00120 -0.00139 -0.00119 -0.00114 -0.00133 -0.00114 -0.00011 -0.00003 0.00013 0.00007 0.00004 -0.00002 -0.00005 -0.00005 0.00001 0.00000 -0.00003 -0.00003 0.00005 0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00019 -0.00028 -0.00013 0.00030 -0.00002 -0.00010 0.00025 -0.00008 0.00000 0.00003 0.00001 0.00002 -0.00003 0.00002 -0.00005 0.00012 0.00005 -0.00013 -0.00006 -0.00003 0.00009 0.00002 0.00003 -0.00005 0.00000 0.00018 -0.00016 0.00002 -0.00002 -0.00003 -0.00007 0.00015 -0.00010 0.00002 -0.00010 0.00008 0.00004 0.00007 0.00001 -0.00004 -0.00003 -0.00006 -0.00010 0.00009 0.00002 0.00000 -0.00002 0.00001 0.00008 -0.00015 0.00007 -0.00007 0.00005 0.00001 -0.00016 -0.00014 0.00030 -0.00011 0.00004 0.00007 -0.00003 -0.00025 0.00012 0.00005 0.00072 -0.00064 0.00003 0.00007 -0.00006 -0.00005 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-0.00014 0.00007 -0.00006 0.00014 0.00014 -0.00018 -0.00016 -0.00004 0.00019 0.00004 0.00009 -0.00013 -0.00003 0.00031 -0.00024 0.00004 -0.00003 -0.00006 -0.00007 0.00016 -0.00011 -0.00004 -0.00007 0.00011 0.00012 0.00004 0.00007 -0.00010 -0.00002 -0.00012 -0.00022 0.00020 0.00012 -0.00005 -0.00007 0.00000 0.00002 -0.00019 0.00016 -0.00010 0.00008 0.00002 -0.00015 0.00004 0.00011 -0.00009 -0.00001 0.00010 0.00007 -0.00034 0.00017 -0.00008 0.00077 -0.00061 0.00018 0.00004 -0.00001 0.00003 -0.00018 -0.00006 -0.00042 -0.00029 -0.00048 0.00035 0.00030 0.00043 0.00050 0.00057 0.00035 0.00043 0.00049 0.00035 0.00043 0.00050 0.00211 0.00209 0.00201 0.00207 0.00204 0.00197 0.00223 0.00220 0.00213 0.00242 0.00235 0.00257 0.00255 0.00248 0.00270 0.00239 0.00232 0.00253 -0.00040 -0.00063 -0.00061 -0.00052 -0.00076 -0.00073 -0.00059 -0.00083 -0.00081 0.00032 0.00114 0.00071 0.00154 0.00065 0.00148 -0.00028 -0.00023 -0.00110 -0.00105 0.00083 0.00094 0.00163 0.00174 -0.00030 0.00040 -0.00034 0.00035 0.00090 0.00099 0.00016 0.00025 0.00126 0.00156 0.00241 0.00198 0.00227 0.00313 -0.00137 -0.00109 -0.00148 -0.00120 0.00015 -0.00014 0.00007 -0.00022 0.00082 0.00064 0.00070 0.00091 0.00072 0.00079 2.88176 2.62412 2.40482 2.39177 2.92095 2.91304 2.89754 2.91473 2.09154 2.08931 2.86236 2.08802 2.09384 2.62213 2.75546 2.80746 2.08838 2.08422 2.08526 2.08546 2.08556 2.08753 2.61276 2.85711 2.94610 2.81861 2.86439 2.07796 2.08966 2.08836 2.08945 2.08983 2.08157 2.06535 1.89674 1.85999 1.80647 1.97428 1.95992 1.95477 1.95466 1.89063 1.89695 1.91567 1.93043 1.87324 1.92998 1.93478 1.93677 1.89908 1.92486 1.83602 2.12718 2.08070 2.07464 2.15292 1.95939 2.17085 1.91925 1.94851 1.92467 1.88872 1.89171 1.88960 1.93036 1.93410 1.92030 1.89234 1.89200 1.89371 2.09841 2.04162 2.14310 2.13666 2.08633 2.06019 2.08596 2.15746 2.03974 2.08311 2.12477 2.07530 1.95083 1.93211 1.93209 1.89795 1.90157 1.84592 1.95072 1.94859 1.90863 1.87517 1.88930 1.88942 -0.66442 1.46848 -2.75076 0.14854 -3.00075 1.00233 -1.11282 3.14034 -1.05958 3.10846 1.07843 2.99008 0.87493 -1.15509 3.14010 -1.04646 1.05494 -1.05990 1.03673 3.13813 1.17630 -3.01025 -0.90886 -0.98957 1.10957 -3.07934 -3.03204 -0.93290 1.16138 1.00735 3.10649 -1.08242 -0.82041 -2.92822 1.32143 1.28022 -0.82759 -2.86112 -2.93926 1.23611 -0.79742 0.29222 -2.80973 2.42115 -0.68080 -1.85655 1.32469 0.05392 -3.07904 -3.12718 0.02304 -0.01844 3.11835 -3.12159 0.01520 3.11449 -0.01638 -0.03489 3.11743 0.00477 -3.12823 3.13500 0.00199 -3.09749 1.06702 -0.97420 0.05512 -2.06355 2.17841 -0.04211 3.09459 3.10414 -0.04234 -3.11479 0.03182 0.01879 -3.11779 1.03555 -1.06540 3.12727 -2.09767 2.08457 -0.00595 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000022 0.005111 0.001257 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.767813e-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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 13 13 15 15 15 16 16 16 4 8 12 14 5 9 10 6 17 18 7 19 20 8 12 11 21 22 23 24 25 26 13 15 14 14 16 27 28 29 30 31 32 1.525 1.3887 1.2725 1.2656 1.5457 1.5415 1.5334 1.5424 1.1068 1.1056 1.5147 1.1049 1.108 1.3875 1.4581 1.4857 1.1051 1.1029 1.1035 1.1036 1.1036 1.1047 1.3826 1.512 1.5591 1.4914 1.5158 1.0997 1.1056 1.1052 1.1057 1.1059 1.1015 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 4 1 1 1 5 5 9 4 4 4 6 6 17 5 5 5 7 7 19 6 6 8 1 1 7 4 4 4 21 21 22 4 4 4 24 24 25 8 8 13 2 2 7 11 11 14 3 3 12 11 11 11 27 27 28 13 13 13 30 30 31 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 8 5 9 10 9 10 10 6 17 18 17 18 18 7 19 20 19 20 20 8 12 12 7 11 11 21 22 23 22 23 23 24 25 26 25 26 26 13 15 15 7 14 14 14 16 16 12 13 13 27 28 29 28 29 29 30 31 32 31 32 32 118.3363 108.6832 106.5655 103.5065 113.1098 112.287 112.0102 112.0031 108.3271 108.6765 109.7575 110.6 107.3362 110.5813 110.8369 110.9822 108.807 110.2881 105.1994 121.8826 119.2062 118.8746 123.3555 112.2686 124.3744 109.958 111.6391 110.2715 108.2213 108.3881 108.2731 110.6136 110.8042 110.0183 108.4255 108.4077 108.5014 120.2291 116.987 122.7813 122.427 119.5333 118.0391 119.5257 123.6108 116.8619 119.3583 121.7409 118.9001 111.7702 110.7213 110.6913 108.7493 108.9077 105.7983 111.7578 111.6436 109.3572 107.4379 108.2595 108.2597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 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 8 8 8 4 4 1 1 1 9 9 9 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 9 9 9 4 4 4 17 17 17 18 18 18 5 5 19 19 20 20 6 6 12 12 6 6 8 8 1 1 7 7 8 8 15 15 8 8 8 13 13 13 2 2 7 7 11 11 16 16 11 11 11 14 14 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 4 4 4 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 16 5 9 10 7 11 6 17 18 6 17 18 6 17 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 7 19 20 7 19 20 7 19 20 8 12 8 12 8 12 1 11 1 11 2 14 2 14 13 15 13 15 14 16 14 16 27 28 29 27 28 29 3 13 3 13 3 12 3 12 30 31 32 30 31 -38.0447 84.154 -157.5796 8.491 -171.9476 57.4044 -63.789 179.8954 -60.7295 178.0771 61.7614 171.2988 50.1054 -66.2102 179.7934 -60.0773 60.3284 -60.8461 59.2832 179.6889 67.2695 -172.6011 -52.1955 -56.8368 63.4388 -176.58 -173.8693 -53.5936 66.3875 57.5798 177.8555 -62.1634 -46.9832 -167.7387 75.7475 73.3813 -47.3743 -163.888 -168.3731 70.8714 -45.6424 16.7246 -161.0514 138.6809 -39.0951 -106.4097 75.8142 3.1056 -176.4027 -179.1113 1.3805 -1.104 178.6143 -178.9475 0.7708 178.4645 -0.9609 -1.9793 178.5953 0.2219 -179.2913 179.6128 0.0997 -177.5455 61.0464 -55.9561 3.045 -118.363 124.6344 -2.3342 177.3696 177.939 -2.3571 -178.4727 1.8309 1.0728 -178.6237 59.2856 -61.0793 179.1391 -120.2395 119.3956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 204.13729999999993 AuxInfo=1/0/N:16,15,9,10,6,5,13,11,7,14,12,8,4,3,2,1/E:(3,4)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:32OO1O1CCCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s1s7;s4;s4;s8;s2s7;s11;s3s12s13;s11;s13;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.755143 0.000000 5.295382 2.855098 0.000000 1.498019 5.126699 6.211778 0.000000 2.482773 4.321150 6.074074 1.533410 0.000000 2.915169 2.911248 4.822850 2.537733 1.533036 0.000000 2.402860 2.380020 3.587218 2.853116 2.495736 1.497360 0.000000 1.354899 3.559325 3.981105 2.454645 2.798867 2.495665 1.361273 0.000000 2.408954 5.610750 6.389448 1.522470 2.559467 3.097995 3.448150 3.160300 0.000000 2.328505 6.453516 7.521744 1.524677 2.545254 3.888592 4.200184 3.576372 2.538205 0.000000 2.359185 4.084380 3.548286 3.763473 4.255220 3.885425 2.506607 1.485800 4.358354 4.635376 0.000000 3.727394 1.206247 2.414104 4.316674 3.825772 2.538425 1.464389 2.452557 4.789811 5.647968 2.918821 0.000000 3.597136 3.642074 2.383814 4.881532 5.130724 4.393207 2.896154 2.444900 5.347660 5.899921 1.352039 2.591243 0.000000 4.168291 2.405987 1.204049 5.134654 5.026753 3.902666 2.535702 2.831746 5.478921 6.390218 2.477917 1.560022 1.501517 0.000000 2.702160 5.538620 4.850836 4.191987 5.015538 5.026969 3.813766 2.548003 4.830394 4.620944 1.489342 4.391341 2.500960 3.877037 0.000000 4.862738 4.796695 2.863970 6.243124 6.580374 5.874861 4.377604 3.851793 6.680028 7.132213 2.506847 3.901892 1.487355 2.529405 2.998745 0.000000 2.786563 4.495348 6.380826 2.174162 1.109363 2.168261 2.872337 3.077756 3.504771 2.683892 4.381987 4.074904 5.271276 5.272697 5.030192 6.651637 0.000000 3.442878 5.019147 6.954366 2.175010 1.105914 2.179683 3.446890 3.858575 2.809117 2.891344 5.330304 4.687121 6.183853 5.974276 6.064933 7.647464 1.766962 0.000000 3.856019 2.584266 5.041082 3.491604 2.182449 1.112942 2.144925 3.313413 4.157955 4.683653 4.572083 2.674335 4.896424 4.209281 5.773757 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3.671682 3.777591 2.410832 4.976560 5.194236 4.479478 2.965875 2.487436 5.446832 6.052441 1.382647 2.627316 0.000000 4.245676 2.450724 1.265625 5.240968 5.070308 3.983152 2.587349 2.865649 5.641942 6.518071 2.483637 1.559143 1.491406 0.000000 2.698857 5.708859 4.949734 4.208851 5.061477 5.083831 3.865943 2.555823 4.785008 4.744393 1.512025 4.436806 2.542002 3.901441 0.000000 4.941286 5.011109 2.855577 6.346344 6.670851 5.994522 4.480780 3.911670 6.774988 7.299201 2.555316 3.995751 1.515801 2.562202 3.040391 0.000000 2.743213 4.636864 6.338238 2.165648 1.106784 2.181349 2.872084 3.060137 3.512193 2.707680 4.373487 4.103555 5.269476 5.211783 5.071811 6.686645 0.000000 3.451698 5.034038 7.139908 2.169350 1.105616 2.191245 3.468108 3.891222 2.824178 2.840397 5.363613 4.721613 6.257705 6.045515 6.097800 7.745657 1.782306 0.000000 3.880185 2.621755 5.063618 3.512236 2.193746 1.104944 2.143459 3.333632 4.143775 4.721773 4.603437 2.704905 4.944367 4.209954 5.843902 6.424359 2.455376 2.615395 0.000000 3.541842 3.093134 5.335916 2.955648 2.197879 1.107980 2.164686 3.175889 2.910455 4.381363 4.521347 2.977549 5.000886 4.408625 5.670358 6.492551 3.094704 2.462663 1.757973 0.000000 3.433897 6.024933 7.666650 2.181881 2.835329 3.472014 4.197268 4.170006 1.105131 2.859346 5.441113 5.483687 6.469335 6.533957 5.870864 7.833721 3.820932 2.634297 4.405593 3.115336 0.000000 2.715053 4.719932 6.053913 2.201506 2.847947 2.758852 2.954358 2.955391 1.102908 3.511052 4.093615 4.066256 4.946566 4.965753 4.751402 6.285946 3.855594 3.205447 3.824679 2.344270 1.788845 0.000000 2.696913 6.278478 7.267484 2.184637 3.526935 4.081369 4.167459 3.602681 1.103459 2.744257 4.514605 5.433366 5.660343 6.092214 4.596858 6.838591 4.334926 3.824162 5.164736 3.941909 1.791174 1.788074 0.000000 2.603770 7.205761 8.112441 2.181862 3.512923 4.725021 4.839924 3.989113 2.788298 1.103560 4.815444 6.255318 6.176591 6.848087 4.488067 7.284590 3.709532 3.858029 5.618396 5.109749 3.223159 3.771986 2.525562 0.000000 2.664654 6.674849 7.805761 2.184316 2.768798 4.165938 4.446055 3.828073 3.509838 1.103616 4.803341 5.833558 6.068413 6.564880 4.750081 7.267958 2.455289 3.160526 4.790178 4.846871 3.862631 4.357444 3.762956 1.790448 0.000000 3.389893 7.125554 8.608264 2.175134 2.858713 4.311503 4.974675 4.588860 2.816170 1.104685 5.772126 6.427819 7.028435 7.369522 5.827060 8.325298 3.105947 2.698017 5.033436 4.615992 2.681306 3.851415 3.090830 1.791115 1.792216 0.000000 3.793071 6.267257 5.005144 5.306529 6.111642 6.028035 4.703588 3.496621 5.833472 5.814425 2.174592 5.016806 2.672848 4.158343 1.099669 2.568759 6.076927 7.165114 6.723301 6.607407 6.928552 5.729897 5.593648 5.504417 5.768344 6.902748 0.000000 2.662688 6.163550 5.588585 4.022370 5.137511 5.258900 4.183452 2.852999 4.304658 4.503973 2.166020 4.908671 3.255002 4.518885 1.105631 3.776634 5.330505 6.081503 6.159163 5.679696 5.386847 4.323851 3.898311 4.056348 4.731710 5.532757 1.792567 0.000000 2.606052 6.136438 5.636094 4.041198 4.877876 5.178934 4.142639 2.815767 4.899047 4.269822 2.165311 4.892216 3.288605 4.544523 1.105195 3.841754 4.693950 5.892075 5.885060 5.901327 5.919842 5.081673 4.740195 4.024988 4.069538 5.374089 1.793985 1.763300 0.000000 5.167527 5.712799 3.617916 6.584583 7.120906 6.507612 5.011712 4.297126 6.823653 7.500128 2.900731 4.663958 2.182387 3.310384 3.030296 1.105711 7.246915 8.171637 7.072189 6.891187 7.904519 6.330479 6.726317 7.338202 7.582205 8.526261 2.402581 3.500177 3.986573 0.000000 5.194636 5.679465 3.618626 6.661483 6.993550 6.485739 5.006377 4.308787 7.280134 7.435054 2.910101 4.646074 2.181089 3.304034 3.050845 1.105874 6.846641 8.094359 6.869445 7.119439 8.347728 6.928210 7.316079 7.395985 7.256975 8.501311 2.387646 3.955928 3.607733 1.782811 0.000000 5.798927 4.925916 2.339754 7.122884 7.283479 6.420169 4.929669 4.633969 7.506213 8.177752 3.435368 4.127384 2.148910 2.571341 4.117447 1.101507 7.311461 8.333464 6.720036 6.863084 8.526652 6.907243 7.654477 8.239952 8.147471 9.170069 3.665502 4.828347 4.899580 1.788612 1.788747 0.000000 0.8721197 0.4019317 0.2955249 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= 189 189 189 189 189 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 8256 NPrTT= 42000 LenC2= 7664 LenP2D= 25652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.95D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 188 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -729.298644414987 -729.420597970645 -0.121953555658 -729.469082584881 -0.048484614236 -727.913301089832 1.555781495049 -729.461191169429 -1.547890079597 -729.510528168189 -0.049336998760 -729.673106163705 -0.162577995517 -729.681001940428 -0.007895776723 -729.682930064384 -0.001928123956 -729.683343250842 -0.000413186458 -729.683357290658 -0.000014039817 -729.683361400372 -0.000004109714 -729.683501929256 -0.000140528884 -729.683502002266 -0.000000073010 -729.683502129771 -0.000000127505 -729.683502364285 -0.000000234514 -729.683502394360 -0.000000030075 -729.683502395698 -0.000000001338 -729.683502396135 -0.000000000437 -729.683502396214 -0.000000000079 -729.683502396199 0.000000000015 -729.683502396 21 7.270642979124e+02 -3.976881946054e+03 1.382812604860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.24190391e+00 1.56476779e+00 1.06576358e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009103871 0.007759507 0.001344799 -0.018641852 -0.085431003 0.024221024 -0.073227199 -0.027090925 -0.035935084 0.008379200 0.007191069 0.004715007 0.003137829 -0.005959489 0.006964660 0.004160207 -0.012635710 0.002532265 -0.001474646 -0.023282416 -0.000021244 -0.020221438 0.012396836 -0.001467119 -0.001217964 -0.002163471 -0.009145259 0.007737132 0.002398453 0.000933819 0.019085274 -0.006103467 0.003383199 0.015561653 0.086326926 -0.025469894 -0.021495151 -0.012311461 -0.002400155 0.073523347 0.026996474 0.036557450 0.007279542 0.013665938 0.002458162 -0.012334258 0.008073503 -0.005250254 -0.000586991 0.002469081 -0.001793836 0.000802722 0.001603604 -0.002024944 0.000077906 0.003454094 -0.003403742 0.000548622 -0.000697144 0.000947921 0.005661323 -0.003285492 0.000546500 -0.002869804 -0.002734856 -0.000638542 0.000938835 0.004594562 0.000600381 -0.000646238 0.002340482 -0.004023645 -0.002279934 -0.002083586 0.004143719 0.005332227 -0.003703678 -0.000844405 -0.004030788 0.001722826 0.002090457 -0.002695384 0.003127094 -0.002478191 -0.002060898 -0.002093167 -0.000813742 0.000842163 0.004935019 -0.000743216 -0.000589292 0.002533260 0.004585056 0.002199985 -0.002012862 0.000428856 0.086326926 0.019127541 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -729.704292336684 -729.704312995521 -0.000020658838 -729.704312507912 0.000000487609 -729.704313027863 -0.000000519951 -729.704313047493 -0.000000019629 -729.704313053689 -0.000000006196 -729.704313054661 -0.000000000972 -729.704313054747 -0.000000000085 -729.704313054752 -0.000000000005 -729.704313055 9 7.261322775296e+02 -3.946512468653e+03 1.368226064489e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.81431 0.72043 0.73148 0.90492 0.91596 0.92073 0.21230 0.23397 0.20524 0.51185 0.26020 0.51188 0.26706 0.50745 0.22551 0.51046 0.25257 0.50801 0.27253 0.51071 0.24215 0.50904 0.25938 0.50867 0.25907 0.50934 0.25982 0.50809 0.27899 0.51244 0.24235 0.50488 0.24559 0.50499 0.24253 0.50726 0.26160 0.50704 0.26131 0.50463 0.20976 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.270702 -0.166311 -0.148603 0.360819 -0.472449 -0.526201 0.233535 0.086045 -0.727935 -0.727704 0.265946 -0.164304 0.233217 -0.149683 -0.815048 -0.833494 0.227950 0.221063 0.267044 0.236971 0.219469 0.247145 0.231580 0.232258 0.230840 0.212923 0.245215 0.249530 0.252480 0.231139 0.231654 0.285610 0.00000 2.50470075e+00 1.80919985e+00 1.48828107e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.3663 4.5985 0.0378 7.8535 -97.2490 -100.7529 -92.5723 -16.1464 -1.8136 -0.5667 -0.3909 -3.8948 4.2858 -16.1464 -1.8136 -0.5667 62.4909 29.9622 5.9428 12.7272 27.1634 1.9732 -6.6569 -6.1686 3.2179 0.2567 -3306.4679 -1524.6816 -294.4443 -86.2261 13.3310 -43.1326 -30.5079 41.5969 -20.9146 -807.0750 -578.3563 -280.3327 -9.4846 4.3726 18.0238 0 -729.7043131 9.779E-9 4.269E-5 -0.2906392,-2.8957178,3.186357,-12.0044473,-1.3483707,-0.4213384 C01 [X(C13H16O3)] 2.5047007 1.8091998 0.0148828 @ 0.000001038 -0.000015600 0.000011039 -0.000001309 -0.000105969 0.000017414 -0.000039628 -0.000030436 0.000005016 -0.000032945 0.000020435 -0.000017032 -0.000003449 0.000000699 -0.000021253 0.000001988 0.000033433 0.000047222 0.000022852 -0.000049471 -0.000027426 0.000010097 0.000023523 -0.000019251 0.000014502 0.000004698 0.000031101 -0.000009914 -0.000013518 -0.000025445 -0.000057765 0.000045719 0.000017820 -0.000038204 0.000122893 0.000030122 0.000033866 0.000086694 -0.000008447 0.000087379 -0.000066101 0.000035078 -0.000162363 -0.000033600 0.000198058 0.000035212 0.000013381 -0.000047000 0.000012054 0.000007622 0.000002424 0.000003571 0.000000731 0.000009388 -0.000001960 -0.000003364 -0.000016720 0.000013898 0.000000958 -0.000012993 -0.000010113 0.000001530 -0.000015232 -0.000006949 0.000001201 -0.000014221 -0.000003693 0.000003480 -0.000015046 -0.000006990 0.000012228 -0.000014956 0.000009339 0.000009024 -0.000002607 0.000000405 0.000016265 -0.000013797 0.000023202 -0.000045319 -0.000046304 0.000088366 0.000013859 -0.000058875 0.000060241 -0.000021591 -0.000084332 -0.000020970 -0.000021191 0.000018317 -0.000013241 -0.000005471 0.000020537 -0.000008518 -0.000006740 0.000017402 204.13729999999993 AuxInfo=1/0/N:16,15,9,10,6,5,13,11,7,14,12,8,4,3,2,1/E:(3,4)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:32OO1O1CCCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s1s7;s4;s4;s8;s2s7;s11;s3s12s13;s11;s13;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000192898 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:16,15,9,10,6,5,13,11,7,14,12,8,4,3,2,1/E:(3,4)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:32OO1O1CCCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s1s7;s4;s4;s8;s2s7;s11;s3s12s13;s11;s13;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16011.inp" -scrdir="/scratch/" chk=000192898-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 000192898 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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| 0.000259 0.000064 0.007913 0.002803 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.201343e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1122.4498199945 192 448 192 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:16,15,9,10,6,5,13,11,7,14,12,8,4,3,2,1/E:(3,4)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:32OO1O1CCCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s1s7;s4;s4;s8;s2s7;s11;s3s12s13;s11;s13;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.831718 0.000000 5.510761 2.807248 0.000000 1.525031 5.149830 6.476620 0.000000 2.495022 4.364170 6.212240 1.545702 0.000000 2.954560 2.890327 5.004015 2.560238 1.542446 0.000000 2.443866 2.394818 3.730833 2.887171 2.513200 1.514724 0.000000 1.388654 3.624695 4.130508 2.502886 2.828020 2.537689 1.387542 0.000000 2.458163 5.470354 6.810818 1.541531 2.576032 3.085141 3.439873 3.192613 0.000000 2.401919 6.564227 7.774967 1.533358 2.556970 3.922652 4.279409 3.680923 2.549355 0.000000 2.387305 4.202363 3.640406 3.808536 4.287694 3.932582 2.541710 1.485681 4.381847 4.758486 0.000000 3.753596 1.272478 2.442872 4.341823 3.853025 2.564358 1.458118 2.450584 4.750083 5.728594 2.931062 0.000000 3.671682 3.777591 2.410831 4.976560 5.194237 4.479478 2.965875 2.487436 5.446832 6.052442 1.382647 2.627317 0.000000 4.245675 2.450724 1.265625 5.240968 5.070309 3.983152 2.587349 2.865649 5.641942 6.518071 2.483637 1.559143 1.491406 0.000000 2.698857 5.708859 4.949733 4.208851 5.061476 5.083830 3.865942 2.555823 4.785008 4.744394 1.512024 4.436806 2.542002 3.901441 0.000000 4.941286 5.011110 2.855577 6.346344 6.670852 5.994523 4.480780 3.911671 6.774988 7.299201 2.555316 3.995751 1.515802 2.562202 3.040391 0.000000 2.743212 4.636865 6.338238 2.165647 1.106784 2.181349 2.872085 3.060137 3.512193 2.707680 4.373487 4.103556 5.269476 5.211783 5.071811 6.686645 0.000000 3.451697 5.034038 7.139908 2.169350 1.105616 2.191245 3.468107 3.891222 2.824178 2.840397 5.363613 4.721613 6.257705 6.045514 6.097799 7.745657 1.782306 0.000000 3.880185 2.621756 5.063618 3.512236 2.193746 1.104943 2.143460 3.333632 4.143776 4.721773 4.603437 2.704905 4.944367 4.209954 5.843902 6.424360 2.455376 2.615394 0.000000 3.541841 3.093134 5.335915 2.955648 2.197878 1.107980 2.164686 3.175889 2.910455 4.381363 4.521346 2.977549 5.000885 4.408624 5.670357 6.492551 3.094704 2.462663 1.757972 0.000000 3.433898 6.024934 7.666650 2.181882 2.835329 3.472014 4.197268 4.170006 1.105131 2.859346 5.441114 5.483687 6.469336 6.533958 5.870864 7.833722 3.820932 2.634297 4.405594 3.115336 0.000000 2.715053 4.719933 6.053913 2.201506 2.847947 2.758853 2.954358 2.955392 1.102908 3.511052 4.093616 4.066257 4.946567 4.965753 4.751402 6.285947 3.855595 3.205446 3.824679 2.344270 1.788845 0.000000 2.696913 6.278478 7.267484 2.184637 3.526934 4.081369 4.167458 3.602681 1.103458 2.744257 4.514605 5.433366 5.660344 6.092214 4.596857 6.838591 4.334926 3.824162 5.164736 3.941909 1.791174 1.788074 0.000000 2.603771 7.205762 8.112441 2.181862 3.512923 4.725021 4.839924 3.989113 2.788298 1.103560 4.815444 6.255319 6.176591 6.848087 4.488068 7.284590 3.709531 3.858029 5.618396 5.109749 3.223159 3.771986 2.525562 0.000000 2.664654 6.674849 7.805760 2.184315 2.768797 4.165937 4.446055 3.828072 3.509837 1.103617 4.803341 5.833558 6.068413 6.564880 4.750081 7.267958 2.455288 3.160526 4.790177 4.846870 3.862631 4.357444 3.762956 1.790448 0.000000 3.389893 7.125555 8.608264 2.175134 2.858713 4.311503 4.974675 4.588859 2.816170 1.104684 5.772126 6.427820 7.028435 7.369522 5.827060 8.325298 3.105946 2.698017 5.033436 4.615991 2.681307 3.851415 3.090831 1.791114 1.792215 0.000000 3.793071 6.267258 5.005144 5.306529 6.111642 6.028035 4.703588 3.496622 5.833472 5.814425 2.174592 5.016807 2.672849 4.158344 1.099670 2.568760 6.076927 7.165114 6.723302 6.607407 6.928553 5.729898 5.593649 5.504417 5.768344 6.902748 0.000000 2.662687 6.163550 5.588585 4.022369 5.137511 5.258900 4.183451 2.852999 4.304658 4.503973 2.166020 4.908671 3.255003 4.518885 1.105631 3.776635 5.330505 6.081503 6.159163 5.679695 5.386847 4.323851 3.898311 4.056348 4.731710 5.532757 1.792567 0.000000 2.606052 6.136438 5.636094 4.041198 4.877875 5.178934 4.142638 2.815766 4.899046 4.269822 2.165310 4.892216 3.288605 4.544523 1.105195 3.841754 4.693950 5.892074 5.885060 5.901326 5.919842 5.081672 4.740194 4.024988 4.069538 5.374089 1.793985 1.763299 0.000000 5.167526 5.712798 3.617915 6.584582 7.120905 6.507612 5.011711 4.297125 6.823652 7.500128 2.900730 4.663957 2.182386 3.310384 3.030295 1.105710 7.246914 8.171636 7.072188 6.891186 7.904518 6.330479 6.726316 7.338202 7.582204 8.526260 2.402581 3.500177 3.986573 0.000000 5.194636 5.679466 3.618626 6.661483 6.993551 6.485740 5.006378 4.308788 7.280135 7.435055 2.910101 4.646074 2.181089 3.304035 3.050845 1.105874 6.846641 8.094359 6.869445 7.119439 8.347729 6.928211 7.316080 7.395986 7.256975 8.501311 2.387647 3.955929 3.607734 1.782811 0.000000 5.798927 4.925916 2.339753 7.122884 7.283479 6.420170 4.929669 4.633969 7.506213 8.177753 3.435368 4.127384 2.148911 2.571342 4.117447 1.101508 7.311461 8.333463 6.720037 6.863084 8.526652 6.907243 7.654477 8.239953 8.147471 9.170070 3.665503 4.828347 4.899581 1.788612 1.788748 0.000000 C13H16O3 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 0 204.13729999999993 AuxInfo=1/0/N:16,15,9,10,6,5,13,11,7,14,12,8,4,3,2,1/E:(3,4)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:32OO1O1CCCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s1s7;s4;s4;s8;s2s7;s11;s3s12s13;s11;s13;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8721198 0.4019317 0.2955248 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= 8256 NPrTT= 42000 LenC2= 7664 LenP2D= 25652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.95D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 188 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -729.315470181892 -729.353210288953 -0.037740107061 -729.049584484994 0.303625803959 -729.371483740673 -0.321899255680 -729.626158687929 -0.254674947256 -729.667425696404 -0.041267008475 -729.696880142562 -0.029454446158 -729.702182097486 -0.005301954924 -729.703873472241 -0.001691374755 -729.704069021128 -0.000195548887 -729.704099920692 -0.000030899564 -729.704104954286 -0.000005033594 -729.704312998328 -0.000208044042 -729.704304778143 0.000008220185 -729.704313676239 -0.000008898096 -729.704313795869 -0.000000119630 -729.704313909416 -0.000000113547 -729.704313941820 -0.000000032404 -729.704313944026 -0.000000002206 -729.704313944223 -0.000000000197 -729.704313944264 -0.000000000040 -729.704313944264 -0.000000000001 -729.704313944 22 7.261322613214e+02 -3.946512567924e+03 1.368226172664e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256513. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.93D-15 1.01D-09 XBig12= 6.31D+02 1.88D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.93D-15 1.01D-09 XBig12= 4.19D+02 4.07D+00. 96 vectors produced by pass 2 Test12= 7.93D-15 1.01D-09 XBig12= 7.03D-01 9.01D-02. 96 vectors produced by pass 3 Test12= 7.93D-15 1.01D-09 XBig12= 3.41D-04 1.33D-03. 59 vectors produced by pass 4 Test12= 7.93D-15 1.01D-09 XBig12= 3.26D-08 1.38D-05. 8 vectors produced by pass 5 Test12= 7.93D-15 1.01D-09 XBig12= 2.34D-12 2.02D-07. 2 vectors produced by pass 6 Test12= 7.93D-15 1.01D-09 XBig12= 1.79D-15 4.34D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 453 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.053 -10.195 166.633 1.641 -0.070 93.572 385.498 -76.850 404.613 7.741 -3.442 152.050 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2057S 2017-10-18T14:45:44.000+02:00 -18.81493 -18.76475 -18.75177 -9.99221 -9.98957 -9.98938 -9.98140 -9.94833 -9.93200 -9.91942 -9.91706 -9.91205 -9.90680 -9.90571 -9.90564 -9.89462 -0.99110 -0.96120 -0.93314 -0.78888 -0.76341 -0.73547 -0.68179 -0.67614 -0.64638 -0.62421 -0.61218 -0.58205 -0.55948 -0.52039 -0.48483 -0.47625 -0.46304 -0.43254 -0.42370 -0.41168 -0.40272 -0.39093 -0.38081 -0.37527 -0.37500 -0.37142 -0.36549 -0.36140 -0.35884 -0.35667 -0.34629 -0.34043 -0.33817 -0.33548 -0.32697 -0.31421 -0.30986 -0.30385 -0.28493 -0.25080 -0.22343 -0.20237 -0.19139 -0.14342 -0.03120 -0.02621 0.02926 0.06305 0.07940 0.08073 0.08802 0.09459 0.10513 0.10781 0.11439 0.12232 0.13103 0.13829 0.13910 0.14385 0.15040 0.15183 0.15730 0.16004 0.16574 0.17172 0.17569 0.17779 0.18909 0.19258 0.19963 0.21145 0.21967 0.22776 0.23236 0.23986 0.24815 0.25431 0.26820 0.27748 0.28105 0.28358 0.28816 0.29370 0.30934 0.31317 0.32335 0.33569 0.34197 0.34861 0.35557 0.35961 0.36375 0.37483 0.37974 0.39934 0.40451 0.42967 0.43180 0.43883 0.44154 0.44651 0.46489 0.47675 0.48139 0.48990 0.49909 0.50472 0.50774 0.54049 0.55677 0.56143 0.58545 0.60450 0.64091 0.66814 0.69322 0.71504 0.73395 0.74945 0.80198 0.81939 0.82744 0.83978 0.86292 0.87578 0.88142 0.90025 0.91555 0.92532 0.94245 0.96835 0.98643 1.00520 1.03096 1.04003 1.05428 1.05701 1.07530 1.07545 1.10484 1.11008 1.11900 1.12370 1.13685 1.14719 1.15139 1.16052 1.17703 1.19915 1.24615 1.25670 1.26244 1.30243 1.31998 1.38668 1.46221 1.67650 1.68768 1.83693 22.29694 22.47429 22.55011 22.56893 22.59820 22.61317 22.61651 22.62736 22.63050 22.63975 22.66727 22.72198 22.79834 41.53432 41.54528 41.58489 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.270687 -0.166315 -0.148607 0.360572 -0.472378 -0.526236 0.233578 0.086035 -0.727861 -0.727606 0.265921 -0.164258 0.233197 -0.149667 -0.815083 -0.833481 0.227954 0.221089 0.267055 0.236981 0.219466 0.247135 0.231567 0.232234 0.230830 0.212901 0.245226 0.249552 0.252492 0.231143 0.231651 0.285601 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 C C C C C C C C C C C C C -0.270687 -0.166315 -0.148607 0.360572 -0.023335 -0.022200 0.233578 0.086035 -0.029693 -0.051641 0.265921 -0.164258 0.233197 -0.149667 -0.067813 -0.085087 0.00000 -2.45148345e+00 1.88078736e+00 -2.28329831e-03 2.00053311e+02 -1.01945044e+01 1.66632894e+02 1.64114408e+00 -7.01850153e-02 9.35724017e+01 -10.2646 -4.2856 0.0007 0.0008 0.0009 13.7738 43.0851 66.4927 80.1532 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.0378 66.4635 80.1404 82.1809 111.1705 149.5650 152.9393 176.0525 198.2372 214.0020 239.8740 272.5969 284.0027 317.6847 327.1045 340.0635 358.4296 377.6204 407.1281 420.6214 423.7416 454.7388 458.7742 533.4319 565.8914 588.8378 614.0130 666.1646 679.1639 730.6717 807.8029 837.9572 859.8830 875.3397 908.3068 928.4092 942.8105 985.1653 992.0634 1014.5126 1027.7758 1037.2126 1050.9505 1063.4129 1097.0157 1115.2358 1151.1775 1156.2980 1231.7155 1237.2367 1262.1776 1263.9082 1290.1537 1321.5842 1344.2617 1379.7693 1384.5347 1390.4123 1396.3527 1398.6538 1446.7513 1449.2997 1454.9803 1456.6271 1463.1195 1468.7361 1471.2371 1473.7467 1487.8390 1491.0260 1525.1747 1566.8872 1588.4709 1626.5768 2981.7757 2983.6194 2991.3651 2992.7083 2993.2611 2998.5125 3044.5603 3059.0808 3060.3086 3063.1386 3088.4648 3095.4402 3097.1679 3101.2844 3101.5936 3123.7118 4.8743 4.4036 3.3341 1.0756 2.4707 1.2772 1.2177 1.8564 3.4745 1.3896 1.8787 3.2228 2.9817 3.1887 2.8728 3.2379 5.8658 3.7059 3.6308 4.1878 3.9987 4.1654 4.2681 3.1984 5.6289 5.0680 5.8089 5.2069 4.2927 2.5839 3.6027 4.6969 2.3296 3.8277 2.1483 1.6871 1.9272 1.4421 2.4206 1.4312 1.8179 1.7758 1.6339 2.1075 2.5387 1.7935 1.7124 3.9383 1.6049 2.2062 2.5203 5.7773 2.8721 2.8715 1.6295 1.3482 2.9899 1.2514 1.2146 1.2085 1.0704 1.1059 1.0731 1.0554 1.0755 1.0669 1.0687 1.0635 1.0608 1.0470 11.7758 12.0384 7.9250 7.2391 1.0378 1.0668 1.0359 1.0388 1.0418 1.0549 1.0934 1.0976 1.1026 1.0953 1.0993 1.0992 1.1005 1.1000 1.0977 1.0980 0.0053 0.0115 0.0126 0.0043 0.0180 0.0168 0.0168 0.0339 0.0804 0.0375 0.0637 0.1411 0.1417 0.1896 0.1811 0.2206 0.4440 0.3114 0.3546 0.4365 0.4230 0.5075 0.5293 0.5362 1.0620 1.0353 1.2903 1.3614 1.1666 0.8128 1.3851 1.9431 1.0149 1.7280 1.0443 0.8568 1.0093 0.8246 1.4036 0.8679 1.1314 1.1256 1.0633 1.4042 1.8000 1.3143 1.3370 3.1024 1.4346 1.9898 2.3656 5.4376 2.8166 2.9549 1.7349 1.5122 3.3769 1.4254 1.3954 1.3929 1.3201 1.3686 1.3385 1.3193 1.3565 1.3561 1.3630 1.3609 1.3835 1.3714 16.1392 17.4138 11.7818 11.2846 5.4365 5.5954 5.4614 5.4819 5.4995 5.5883 5.9714 6.0517 6.0842 6.0552 6.1778 6.2055 6.2198 6.2336 6.2215 6.3122 0.5707 0.4410 4.7199 0.4333 0.2062 0.4809 0.8800 1.5198 0.5136 0.0564 0.6934 4.5722 2.0069 1.0384 0.0548 1.0319 1.9842 6.2890 3.2289 2.4034 3.6510 4.7754 1.7541 2.2992 4.5470 7.3319 5.2270 8.9393 10.1116 0.7857 8.8808 0.6124 3.2591 25.4982 8.2782 4.9082 11.0769 1.7403 1.3101 4.2359 12.4776 35.5126 0.1348 9.9010 145.9430 49.0724 31.3810 108.0827 9.8033 7.5514 6.7510 16.7688 5.4474 97.3632 21.2249 52.9009 54.8427 25.0862 20.1462 37.8863 0.6882 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