Gaussian 09 GINC-KIMIK2029 CBGUSER 000253087 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 296.1895999999998 0 1 AuxInfo=1/0/N:23,22,21,16,17,15,19,20,14,12,11,13,18,10,9,8,6,7,4,3,5,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:41OOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s7;s3s6;s4s6;s8;s9s11;;s10;s13s14;s13;s13;s5;s16s18;s17s18;s1;s2;s5;s11;s12;s14;s15;s16;s17;s19;s20;s3;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28896.inp" -scrdir="/scratch/" chk=000253087.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 000253087 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 5 5 6 6 6 7 8 9 10 11 11 12 13 13 13 14 14 15 16 16 17 17 18 18 19 20 21 21 21 22 22 22 23 23 23 7 21 8 22 9 32 10 18 23 7 9 10 8 11 12 14 12 24 25 15 16 17 15 26 27 19 28 20 29 19 20 30 31 33 34 35 36 37 38 39 40 41 1.3631 1.4552 1.3954 1.4536 1.3374 1.0636 1.243 1.3736 1.449 1.4241 1.4257 1.4675 1.4095 1.4076 1.4167 1.4721 1.3801 1.092 1.0881 1.4634 1.4123 1.4065 1.3448 1.0942 1.1011 1.3874 1.0921 1.3956 1.0919 1.4119 1.4017 1.0877 1.0847 1.0929 1.097 1.0955 1.0925 1.0929 1.0954 1.0937 1.0937 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 18 7 7 9 1 1 6 2 2 7 3 3 6 4 4 6 8 8 12 9 9 11 15 15 16 10 10 15 13 13 14 13 13 19 13 13 20 5 5 19 16 16 18 17 17 18 1 1 1 33 33 34 2 2 2 36 36 37 5 5 5 39 39 40 1 2 3 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 21 22 32 23 9 10 10 6 8 8 7 11 11 6 12 12 6 14 14 12 24 24 11 25 25 16 17 17 15 26 26 14 27 27 19 28 28 20 29 29 19 20 20 18 30 30 18 31 31 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 119.5693 113.4953 112.9545 118.0427 116.8643 125.0684 118.0663 113.9086 125.7705 120.3196 120.044 118.8662 120.9239 123.0583 114.6138 122.3275 118.9059 119.0458 122.0359 120.3008 118.7256 120.9734 119.1617 118.6386 122.1997 121.7776 119.1945 119.0276 120.9659 116.5236 122.5007 124.9946 115.524 119.481 120.9421 119.4433 119.6138 121.1752 119.7576 119.0662 112.6752 125.6475 121.6771 118.7111 121.8734 119.4154 118.4651 119.9596 121.5753 109.4323 110.5277 101.5372 110.9617 111.9052 112.0922 110.5935 110.1337 102.1648 111.029 111.6838 110.9181 110.331 110.3283 101.7009 112.057 110.9746 110.9918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 7 7 7 22 22 8 8 8 32 32 23 23 18 18 18 9 9 10 10 7 7 10 10 7 7 9 9 1 1 6 6 2 2 7 7 3 3 6 6 4 4 6 6 8 8 24 24 16 16 17 17 15 15 17 17 15 15 16 16 10 10 26 26 13 13 28 28 13 13 29 29 5 5 20 20 5 5 19 19 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 7 21 21 21 8 8 22 22 22 9 9 18 18 23 23 23 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 6 8 33 34 35 7 11 36 37 38 6 12 19 20 39 40 41 1 8 1 8 3 12 3 12 4 14 4 14 2 11 2 11 12 24 12 24 11 25 11 25 15 26 15 26 9 25 9 25 14 27 14 27 19 28 19 28 20 29 20 29 13 27 13 27 18 30 18 30 18 31 18 31 16 30 16 30 17 31 17 31 176.3748 -3.2138 70.5291 -51.9623 -171.0608 -113.0953 71.5414 57.6487 -65.447 176.6461 1.6279 -178.5796 -179.8288 0.3071 62.0297 -62.3273 179.8419 178.5889 -1.7978 -1.0476 178.5657 -176.7129 3.5103 2.9499 -176.8269 172.1813 -9.1063 -7.4512 171.2612 3.2679 178.5344 -176.2964 -1.03 177.641 -2.525 2.3198 -177.8462 177.8742 -2.0258 -2.3316 177.7684 -21.4296 157.4631 159.8597 -21.2476 -0.6533 179.2429 179.5165 -0.5873 16.0583 -164.1777 -164.1496 15.6144 179.964 0.2953 0.1716 -179.4972 179.7463 0.1046 -0.4558 179.9025 179.7793 0.0238 0.954 -178.8014 0.1829 -179.8942 179.8511 -0.226 0.3699 -179.6341 -179.9859 0.01 179.8582 -0.0667 -0.2716 179.8036 179.8505 -0.1454 -0.0022 -179.9981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 246 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 12203 LenP2D= 38133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 2.83D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00329 0.00575 0.00749 0.00782 0.00996 0.01045 0.01074 0.01635 0.01750 0.01790 0.01888 0.01946 0.01981 0.02010 0.02036 0.02041 0.02051 0.02063 0.02076 0.02090 0.02096 0.02111 0.02115 0.02141 0.02154 0.02206 0.02243 0.02771 0.02851 0.03613 0.04106 0.09948 0.10072 0.10170 0.10619 0.10650 0.10819 0.12221 0.15428 0.15819 0.15840 0.15965 0.15995 0.16000 0.16001 0.16003 0.16006 0.16012 0.16030 0.16033 0.16062 0.16157 0.16194 0.16439 0.16714 0.21123 0.21983 0.22187 0.22332 0.22561 0.23003 0.23801 0.24034 0.24319 0.24711 0.25046 0.25132 0.25463 0.25705 0.25765 0.29055 0.29584 0.31551 0.33581 0.33776 0.33882 0.34018 0.34198 0.34215 0.34355 0.34389 0.34445 0.34542 0.34575 0.34589 0.34606 0.34737 0.34984 0.35061 0.35102 0.35480 0.36260 0.36676 0.37315 0.38270 0.38369 0.38802 0.40274 0.40928 0.41473 0.42796 0.43406 0.43751 0.44430 0.44691 0.45488 0.46961 0.47707 0.48527 0.50128 0.50721 0.55914 0.64532 0.66442 0.76022 0.77746 1.61769 RFO step: Lambda=-1.10391878D-07. 1 2 3 0.00107638 0.00000114 0.00000000 0.00000080 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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 2.67719 2.80765 2.68050 2.79934 2.58790 2.00375 2.48050 2.63918 2.77360 2.71930 2.75126 2.80653 2.67382 2.67686 2.68277 2.77280 2.64460 2.06857 2.06521 2.75925 2.70544 2.69112 2.60084 2.06130 2.07846 2.64353 2.06919 2.66186 2.07255 2.68900 2.68043 2.06759 2.06681 2.08519 2.08943 2.08031 2.08807 2.09137 2.08039 2.09153 2.09147 2.07748 1.99750 1.99632 1.84416 2.05783 2.04265 2.19471 2.04582 2.10210 2.06932 2.11159 2.12127 2.06180 2.09880 2.12155 2.05010 2.11153 2.06096 2.07317 2.14851 2.10479 2.06092 2.11746 2.09537 2.05859 2.12923 2.15311 2.07746 2.05261 2.10326 2.03766 2.14227 2.21456 2.03729 2.03134 2.11527 2.08976 2.07814 2.12867 2.07423 2.08028 2.00954 2.17795 2.09569 2.09513 2.12266 2.06539 2.07898 2.08880 2.11540 1.92487 1.91662 1.83913 1.92913 1.93107 1.92113 1.93388 1.92348 1.84111 1.91841 1.92810 1.91766 1.94002 1.94005 1.83312 1.91622 1.91646 1.91642 1.99312 -1.16846 1.01337 -1.11677 3.09790 -1.21634 1.98013 1.04901 -1.07821 3.13593 -0.03203 3.10426 3.13827 -0.00183 1.07216 -1.06797 -3.13948 -3.09858 0.06349 0.04540 -3.07571 3.10309 -0.03301 -0.04069 3.10640 -3.03917 0.13833 0.10482 -3.00086 0.01991 3.10548 3.14140 -0.05622 3.10313 -0.03109 0.01568 -3.11855 3.14151 0.00289 -0.00535 3.13921 0.07378 -3.06704 -3.10396 0.03841 0.01481 -3.12988 -3.13439 0.00410 0.03163 -3.11209 -3.11172 0.02775 -3.14015 0.00737 0.00317 -3.13249 3.13928 -0.00169 -0.00396 3.13825 -3.12635 0.01736 0.01442 -3.12505 -0.00019 -3.13924 3.13551 -0.00353 0.00172 -3.14063 -3.14049 0.00034 3.14085 -0.00321 -0.00216 3.13697 3.14144 0.00062 0.00141 -3.13941 -0.00009 -0.00004 0.00003 0.00001 -0.00003 0.00008 -0.00003 -0.00003 0.00000 -0.00003 0.00008 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00008 -0.00005 0.00000 -0.00003 0.00000 -0.00010 0.00010 0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00001 0.00004 -0.00001 -0.00003 0.00009 -0.00002 -0.00007 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00003 0.00000 -0.00001 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00007 -0.00001 2.67700 2.80757 2.68060 2.79937 2.58782 2.00397 2.48050 2.63911 2.77359 2.71926 2.75138 2.80653 2.67384 2.67682 2.68280 2.77285 2.64460 2.06858 2.06523 2.75927 2.70545 2.69110 2.60081 2.06132 2.07846 2.64351 2.06920 2.66186 2.07256 2.68901 2.68045 2.06761 2.06683 2.08521 2.08947 2.08031 2.08809 2.09139 2.08040 2.09155 2.09148 2.07748 1.99749 1.99603 1.84409 2.05776 2.04270 2.19461 2.04587 2.10221 2.06925 2.11154 2.12105 2.06195 2.09888 2.12154 2.05017 2.11147 2.06109 2.07312 2.14844 2.10476 2.06095 2.11745 2.09539 2.05851 2.12928 2.15309 2.07749 2.05261 2.10321 2.03764 2.14233 2.21458 2.03724 2.03136 2.11529 2.08977 2.07812 2.12866 2.07427 2.08025 2.00959 2.17795 2.09564 2.09515 2.12267 2.06537 2.07902 2.08877 2.11539 1.92478 1.91663 1.83913 1.92916 1.93106 1.92119 1.93385 1.92346 1.84119 1.91849 1.92801 1.91764 1.94004 1.94003 1.83311 1.91621 1.91646 1.91645 1.99312 -1.16866 1.01276 -1.11736 3.09724 -1.21803 1.97830 1.04866 -1.07863 3.13550 -0.03186 3.10439 3.13828 -0.00183 1.07214 -1.06798 -3.13950 -3.09922 0.06305 0.04505 -3.07587 3.10342 -0.03265 -0.04061 3.10650 -3.03958 0.13781 0.10469 -3.00111 0.02019 3.10590 3.14149 -0.05598 3.10332 -0.03101 0.01574 -3.11859 3.14145 0.00283 -0.00544 3.13913 0.07436 -3.06632 -3.10326 0.03924 0.01468 -3.13001 -3.13442 0.00408 0.03144 -3.11237 -3.11199 0.02738 -3.14028 0.00727 0.00314 -3.13250 3.13937 -0.00153 -0.00396 3.13832 -3.12640 0.01740 0.01423 -3.12515 -0.00017 -3.13920 3.13551 -0.00352 0.00177 -3.14064 -3.14051 0.00026 3.14087 -0.00320 -0.00213 3.13699 3.14138 0.00063 0.00134 -3.13942 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000021 0.007033 0.001077 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.104550e-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 R39 R40 R41 R42 1 1 2 2 3 3 4 5 5 6 6 6 7 8 9 10 11 11 12 13 13 13 14 14 15 16 16 17 17 18 18 19 20 21 21 21 22 22 22 23 23 23 7 21 8 22 9 32 10 18 23 7 9 10 8 11 12 14 12 24 25 15 16 17 15 26 27 19 28 20 29 19 20 30 31 33 34 35 36 37 38 39 40 41 1.4167 1.4857 1.4185 1.4813 1.3695 1.0603 1.3126 1.3966 1.4677 1.439 1.4559 1.4852 1.4149 1.4165 1.4197 1.4673 1.3995 1.0946 1.0929 1.4601 1.4317 1.4241 1.3763 1.0908 1.0999 1.3989 1.095 1.4086 1.0967 1.423 1.4184 1.0941 1.0937 1.1034 1.1057 1.1009 1.105 1.1067 1.1009 1.1068 1.1068 1.0994 -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 = 0.0001|-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 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 7 8 9 18 7 7 9 1 1 6 2 2 7 3 3 6 4 4 6 8 8 12 9 9 11 15 15 16 10 10 15 13 13 14 13 13 19 13 13 20 5 5 19 16 16 18 17 17 18 1 1 1 33 33 34 2 2 2 36 36 37 5 5 5 39 39 40 1 2 3 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 21 22 32 23 9 10 10 6 8 8 7 11 11 6 12 12 6 14 14 12 24 24 11 25 25 16 17 17 15 26 26 14 27 27 19 28 28 20 29 29 19 20 20 18 30 30 18 31 31 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 114.4481 114.3809 105.6627 117.9049 117.0351 125.7478 117.217 120.4414 118.5633 120.9852 121.5397 118.1327 120.2526 121.5559 117.4618 120.9816 118.0844 118.784 123.1005 120.5954 118.0819 121.3212 120.0557 117.9482 121.9958 123.3641 119.0297 117.6061 120.5077 116.7492 122.7431 126.8848 116.728 116.387 121.1962 119.7344 119.0686 121.964 118.8447 119.1913 115.1384 124.7873 120.0742 120.0422 121.6193 118.3384 119.1169 119.6797 121.2034 110.2872 109.8142 105.3743 110.5312 110.642 110.0727 110.803 110.2072 105.4878 109.9168 110.4721 109.8737 111.1552 111.157 105.0301 109.7915 109.805 109.8027 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 21 21 7 7 7 22 22 8 8 8 32 32 23 23 18 18 18 9 9 10 10 7 7 10 10 7 7 9 9 1 1 6 6 2 2 7 7 3 3 6 6 4 4 6 6 8 8 24 24 16 16 17 17 15 15 17 17 15 15 16 16 10 10 26 26 13 13 28 28 13 13 29 29 5 5 20 20 5 5 19 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 7 7 21 21 21 8 8 22 22 22 9 9 18 18 23 23 23 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 6 8 33 34 35 7 11 36 37 38 6 12 19 20 39 40 41 1 8 1 8 3 12 3 12 4 14 4 14 2 11 2 11 12 24 12 24 11 25 11 25 15 26 15 26 9 25 9 25 14 27 14 27 19 28 19 28 20 29 20 29 13 27 13 27 18 30 18 30 18 31 18 31 16 30 16 30 17 31 17 114.1973 -66.9478 58.0619 -63.9863 177.4967 -69.691 113.453 60.1038 -61.7769 179.6758 -1.8353 177.8608 179.8097 -0.1047 61.4304 -61.1901 -179.8789 -177.5358 3.6374 2.6014 -176.2254 177.7941 -1.8914 -2.3311 177.9834 -174.1314 7.926 6.006 -171.9366 1.1405 177.9307 179.9889 -3.2209 177.7964 -1.7816 0.8984 -178.6796 179.9954 0.1657 -0.3066 179.8637 4.2272 -175.7285 -177.8439 2.2005 0.8484 -179.329 -179.5875 0.2352 1.8122 -178.3095 -178.2883 1.59 -179.9174 0.4222 0.1818 -179.4786 179.8677 -0.0968 -0.227 179.8085 -179.1266 0.9947 0.8263 -179.0524 -0.0108 -179.8651 179.6518 -0.2025 0.0986 -179.9451 -179.937 0.0193 179.9572 -0.1838 -0.124 179.735 179.9912 0.0356 0.0807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 296.1895999999998 AuxInfo=1/0/N:23,22,21,16,17,15,19,20,14,12,11,13,18,10,9,8,6,7,4,3,5,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:41OOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s7;s3s6;s4s6;s8;s9s11;;s10;s13s14;s13;s13;s5;s16s18;s17s18;s1;s2;s5;s11;s12;s14;s15;s16;s17;s19;s20;s3;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.907509 0.000000 4.762710 5.507917 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12.753925 5.162835 7.668839 6.585539 4.896607 4.303013 2.454247 3.729435 2.895765 9.767337 12.015994 0.000000 4.592564 2.616445 4.560791 6.124297 12.681124 3.964408 3.432351 2.159774 3.444150 5.446365 1.094638 2.179315 8.916018 6.415008 7.747652 9.016252 10.204899 11.443306 10.321394 11.391947 5.064591 3.618289 13.895110 0.000000 5.350058 4.614270 2.575530 4.796754 12.634696 3.476979 3.934182 3.448652 2.159647 4.669985 2.184859 1.092864 8.512881 6.015663 7.135050 9.009038 9.596578 11.289488 10.399473 10.927008 6.083448 5.565698 13.670242 2.547575 0.000000 2.071259 4.834545 4.928017 3.349168 6.524080 2.782770 2.779558 4.143126 4.211254 2.187136 5.180415 5.212992 2.853716 1.090794 2.169802 2.849797 4.253380 5.257334 4.208038 5.279100 3.028931 4.921786 7.707357 6.188304 6.232137 0.000000 4.936268 7.471974 4.842486 2.400032 6.270303 4.107644 5.043528 6.414181 4.990685 2.624938 6.976598 6.380363 2.187755 2.109376 1.099872 3.501764 2.659055 4.882996 4.653534 4.066561 5.713566 7.780059 6.956233 8.071070 7.110292 3.106084 0.000000 3.716684 6.434424 7.044326 5.151833 4.534521 4.982770 4.811720 6.063965 6.404284 4.220739 7.240561 7.389598 2.191715 2.792408 2.790726 1.094968 3.440569 3.431892 2.155060 3.929050 4.223551 6.197596 5.851421 8.185427 8.418260 2.200811 3.872557 0.000000 6.757875 9.494257 7.188060 4.752559 4.651740 6.412874 7.174000 8.581250 7.369517 4.952187 9.276177 8.750882 2.176661 4.056327 2.680433 3.437528 1.096748 3.429515 3.913655 2.166553 7.353527 9.646446 4.961330 10.366603 9.492206 4.745455 2.382438 4.350052 0.000000 6.072601 8.652629 9.472344 7.411168 2.553437 7.483334 7.270913 8.462244 8.898442 6.632253 9.695752 9.892496 3.466407 5.168429 4.722954 2.181487 3.910659 2.167938 1.094123 3.440517 6.309164 8.243510 4.018870 10.602727 10.922103 4.701468 5.635119 2.504642 5.007384 0.000000 8.284706 11.110080 9.567314 7.129123 2.789874 8.493161 9.001723 10.406181 9.605093 7.111239 11.286635 10.935078 3.459827 5.941339 4.654658 3.927777 2.169329 2.194434 3.460521 1.093707 8.715498 11.065921 2.596723 12.353676 11.757057 6.302785 4.730486 5.022704 2.485070 4.350872 0.000000 4.831295 6.034067 1.060337 1.463104 9.939050 2.427862 3.852870 4.631006 1.945193 2.223572 4.386903 3.246162 5.697083 3.622130 4.239660 6.610784 6.488419 8.544533 7.976869 7.886782 5.764675 6.748472 10.755103 5.370702 3.601078 4.401496 3.845675 6.403848 6.163371 8.756004 8.569825 0.000000 2.135856 2.358438 6.189697 5.992911 9.503702 3.979054 2.710652 2.784582 4.933661 4.794344 4.038533 4.950877 6.567956 4.752570 5.950307 6.174794 7.920524 8.468177 7.221032 8.779565 1.103437 3.065434 10.820641 4.536724 5.954870 4.009796 6.709158 5.240007 8.434132 7.265280 9.816082 6.280309 0.000000 2.131589 3.750944 5.588387 4.901471 8.481456 3.465288 2.748771 3.501478 4.577917 3.821013 4.596225 5.042194 5.335662 3.674910 4.685859 5.180424 6.579414 7.366681 6.285201 7.497556 1.105681 4.527639 9.685922 5.362269 6.042085 3.174783 5.356654 4.459035 7.003189 6.535097 8.472403 5.430224 1.815459 0.000000 2.070408 3.806922 6.764101 5.885870 7.781790 4.362872 3.333686 4.010006 5.648587 4.642075 5.366014 6.053237 5.276220 4.050889 5.006148 4.650396 6.599927 6.826200 5.552770 7.283106 1.100855 3.998025 9.123097 6.045102 7.123940 3.143891 5.927067 3.719487 7.266048 5.525058 8.333511 6.574975 1.812707 1.808293 0.000000 2.468471 2.139626 6.373255 6.306963 9.565688 4.188264 2.893891 2.730215 5.078256 5.061890 3.965230 4.983682 6.765247 4.957900 6.210592 6.217404 8.184681 8.572605 7.228370 8.996890 3.107652 1.104960 10.949690 4.368578 5.970849 4.079091 7.048860 5.162013 8.774589 7.160699 10.075475 6.536325 2.911953 4.137613 3.333830 0.000000 3.792805 2.133484 6.338441 6.895544 11.179331 4.658740 3.540433 2.734434 5.063576 5.812944 3.405967 4.541615 8.143337 6.084896 7.395398 7.762218 9.540219 10.139394 8.839879 10.455562 4.514827 1.106705 12.531715 3.444315 5.319958 5.400768 8.084370 6.755654 10.014231 8.831445 11.509603 6.758421 4.080068 5.412545 4.982905 1.810768 0.000000 3.895467 2.068170 7.440896 7.769090 11.156440 5.465908 4.089747 3.333122 6.085462 6.563302 4.297325 5.595887 8.484417 6.616018 7.906819 7.896981 9.908169 10.222277 8.848321 10.702192 4.026562 1.100895 12.568595 4.258058 6.442773 5.760609 8.715450 6.821955 10.496367 8.684870 11.786649 7.789758 3.331390 5.014541 4.296381 1.812129 1.806966 0.000000 9.635680 12.441194 11.643789 9.221522 2.133479 10.299351 10.577036 11.943040 11.531165 9.023329 12.974222 12.793423 5.218250 7.721475 6.579841 5.131549 4.232451 2.779304 4.101326 2.884211 9.810172 12.314945 1.106792 14.002752 13.689215 7.843594 6.853601 6.128220 4.758966 4.519517 2.393504 10.682019 10.877967 9.606351 9.208991 11.278405 12.877317 12.880667 0.000000 9.751933 12.526534 11.588848 9.194801 2.133472 10.313679 10.636855 11.992274 11.510123 9.023717 12.988241 12.776700 5.216058 7.727602 6.578072 5.128502 4.229898 2.777625 4.098369 2.882276 10.173000 12.246066 1.106756 14.017003 13.651704 7.859668 6.844747 6.123011 4.756144 4.515251 2.391988 10.632953 11.239008 10.108190 9.600766 11.181294 12.675678 12.864449 1.810920 0.000000 10.261241 12.985884 12.697961 10.324202 2.049310 11.179123 11.309398 12.620993 12.474021 9.989528 13.734347 13.673269 6.136939 8.602818 7.580795 5.710442 5.366232 3.326001 4.428565 3.966070 10.473073 12.663159 1.099357 14.724156 14.613216 8.555250 8.007300 6.583527 6.056395 4.475301 3.690913 11.780743 11.497015 10.441527 9.751754 11.582609 13.197880 13.151142 1.805020 1.804966 0.000000 0.5160233 0.1007699 0.0862557 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= 253 253 253 253 253 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 12146 LenP2D= 37843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.11D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 254 254 254 254 254 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1071.07015470418 -1071.18452202535 -0.114367321161 -1071.28896450689 -0.104442481548 -1070.54255829549 0.746406211400 -1071.33101489367 -0.788456598174 -1071.39913480283 -0.068119909165 -1071.40280473268 -0.003669929851 -1071.40327941910 -0.000474686413 -1071.40332856456 -0.000049145462 -1071.40334342395 -0.000014859391 -1071.40321226189 0.000131162058 -1071.40321253891 -0.000000277017 -1071.40321261381 -0.000000074903 -1071.40321284190 -0.000000228094 -1071.40321285979 -0.000000017886 -1071.40321286062 -0.000000000829 -1071.40321286075 -0.000000000136 -1071.40321286084 -0.000000000083 -1071.40321286084 -0.000000000001 -1071.40321286 19 1.067561272222e+03 -6.119954732414e+03 2.172623657503e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.68434005e-01 1.78431065e+00 -1.33192813e-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 40 41 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003471271 0.011904402 -0.003139418 -0.003621536 0.004347765 -0.010129702 0.019770651 -0.041098375 0.023172488 0.010595902 -0.066369990 0.042077635 0.005906126 0.008306550 -0.005017894 -0.006383776 -0.000100827 -0.001748733 -0.007940277 -0.011948411 0.002830514 0.004179326 -0.006977530 -0.001288643 -0.008281250 0.006131364 -0.003458793 -0.004097302 0.051249872 -0.031118454 -0.002800704 0.004652014 -0.001732053 -0.000539597 -0.006137702 0.002960619 -0.011433164 -0.008711015 0.004638984 -0.016935375 0.002345739 -0.014530659 0.023267843 -0.004111016 0.010794271 -0.006066396 0.005267433 -0.006267276 0.000252196 -0.004387370 0.005801583 -0.004055831 0.007706843 -0.006231460 -0.004418867 -0.002032344 0.000196639 0.005074719 -0.001663823 0.001358907 0.011039171 0.001778442 -0.005622472 -0.000054183 0.005072108 -0.013334658 0.001416938 0.011168791 -0.007819200 -0.001857173 0.000505044 -0.001308581 -0.000828061 -0.002705865 0.001295397 0.002572507 -0.001901330 0.004652099 -0.003131676 -0.000538250 -0.001507280 -0.001482314 0.001312041 0.000007099 -0.001196073 -0.002467345 0.001757953 0.001662541 0.003258935 -0.001778109 0.005596127 -0.001855531 0.001968476 -0.017015773 0.017987189 -0.011900898 -0.000964659 0.008123990 0.000427265 0.001392439 0.004072069 -0.001566842 0.002492681 0.008144381 -0.002282010 0.002311253 0.003909496 0.009246932 -0.008446282 0.000155268 0.004385797 -0.005278165 0.007619793 0.003672415 0.004739697 -0.007592006 -0.000287357 0.003862728 -0.001692898 0.007986466 0.007224319 -0.002727900 0.002838953 0.066369990 0.011867041 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1071.43146874680 -1071.43147584572 -0.000007098919 -1071.43147551117 0.000000334548 -1071.43147592332 -0.000000412150 -1071.43147592698 -0.000000003658 -1071.43147593470 -0.000000007718 -1071.43147593526 -0.000000000563 -1071.43147593525 0.000000000016 -1071.43147594 8 1.066317086107e+03 -6.069909109835e+03 2.148272811109e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811339 -18.791440 -18.781215 -18.761462 -18.752953 -9.989740 -9.983655 -9.974295 -9.972968 -9.964752 -9.958147 -9.946774 -9.941236 -9.927176 -9.926116 -9.924271 -9.922573 -9.922086 -9.920915 -9.918910 -9.917116 -9.904442 -9.901250 -0.986967 -0.971290 -0.964858 -0.946078 -0.926793 -0.794686 -0.776961 -0.733569 -0.705536 -0.697278 -0.684210 -0.678024 -0.650628 -0.640240 -0.614489 -0.599114 -0.570192 -0.567965 -0.534747 -0.529932 -0.499436 -0.492192 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22.789638 41.537848 41.540245 41.549980 41.562042 41.587503 29.116360 29.117458 29.117662 29.115612 29.117116 15.956046 15.956955 15.955263 15.955799 15.958237 15.955038 15.958481 15.958580 15.953100 15.954463 15.954493 15.954167 15.954475 15.953749 15.954154 15.954251 15.953881 15.951998 2.546357 2.421233 2.430248 2.611570 2.686581 1.532031 1.641366 1.642850 1.699443 1.605993 1.699882 1.774375 1.660772 1.638231 1.717923 1.680952 1.502129 1.562605 1.591735 1.763466 1.375298 1.554463 1.599607 1.528488 1.556822 1.552507 1.517435 1.175483 1.489733 1.305625 1.265976 1.330399 1.305910 1.294792 1.636618 1.347326 1.274117 1.397314 1.413434 1.519322 1.038560 1.604187 1.442665 1.422737 1.555195 1.627523 1.640306 1.500387 1.820125 2.176076 1.967601 1.999397 1.529286 1.982931 1.202367 1.879771 2.160180 2.496157 1.647921 1.837422 1.732575 1.553283 1.400281 1.812359 1.706728 2.012361 1.927862 1.740773 1.952567 1.236046 1.219264 1.689890 1.660883 1.576407 1.460900 1.459170 1.724430 1.249984 1.528613 1.452366 1.309148 1.580273 1.188470 1.185365 1.477946 1.469015 1.560860 1.249615 1.641214 1.463320 1.761483 1.718399 1.837388 1.598903 2.159382 1.120767 1.503786 1.471951 1.338398 1.270290 1.851227 1.540990 1.709297 1.405979 1.608184 1.414772 1.511782 1.630964 1.224207 1.943261 1.720426 2.001171 1.657880 1.801181 1.450706 1.642221 1.508285 1.965537 1.516144 1.706142 1.718663 2.075259 1.879005 1.898597 1.826094 1.615756 2.079101 2.034947 1.711295 1.870849 1.817145 1.768526 1.731584 1.526109 1.919881 2.087566 1.938019 2.518492 2.074416 1.776005 2.111659 1.793784 2.050583 1.899011 1.833654 1.989916 2.058602 1.732471 2.148974 2.108872 2.578224 1.855655 2.825542 2.882666 2.425109 2.464394 2.665231 2.830166 2.294425 2.409655 2.396503 2.471641 2.600237 2.537978 2.364286 2.451939 2.733348 2.670160 2.339800 2.412638 2.393338 2.717049 2.597185 2.901514 2.559824 2.467065 3.036115 2.809168 2.848612 2.836096 2.846121 2.823519 2.846431 2.886633 2.690133 2.702925 2.837214 2.796767 2.915901 2.506193 2.919325 2.736284 2.667927 2.691323 2.869744 2.897113 2.887733 2.745012 2.718415 2.785920 2.937233 2.749899 2.924002 2.741329 2.691510 2.767109 2.900578 3.034624 2.763243 2.796957 2.754059 2.938926 2.903217 2.931222 3.058835 5.296207 5.362186 5.317800 5.367349 5.249105 57.411249 57.407838 57.407144 57.391970 57.391860 57.397500 57.405196 57.407331 57.407301 57.404344 57.399502 57.397465 57.399369 57.397602 57.395245 57.389820 57.382311 57.389243 105.842135 105.842558 105.841926 105.846411 105.839426 1.066317086107D+03 PT12775.300S 2018-02-15T11:04:23.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.295257 -0.316130 -0.407206 -0.319633 -0.252777 0.032177 0.129875 0.201453 0.135282 0.147201 -0.315686 -0.383394 0.480620 -0.260660 -0.297557 -0.354048 -0.403616 0.330702 -0.387188 -0.384658 -0.495501 -0.526626 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1.13303 1.13803 1.14910 1.17095 1.17886 1.18807 1.19477 1.20050 1.22777 1.23397 1.27478 1.33318 1.40655 1.41404 1.45301 1.51874 1.66154 1.73395 1.75473 1.76892 1.81764 22.24338 22.38001 22.49306 22.49866 22.51451 22.52820 22.52905 22.55725 22.57115 22.57723 22.60713 22.65372 22.67751 22.71129 22.72551 22.76015 22.77649 22.78964 41.53785 41.54024 41.54998 41.56204 41.58750 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 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5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40 H 1S|2S|41 H 1S|2S 1.13231 0.85944 0.93614 0.92358 1.22253 1.19472 1.01345 0.41347 0.38719 0.25104 1.13234 0.85942 0.93981 0.92000 1.31417 0.94695 1.16336 0.46055 0.16093 0.40988 1.13231 0.85940 0.94810 0.90107 1.17913 1.06779 1.20385 0.31798 0.31221 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29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.333883 -0.307403 -0.392851 -0.373868 -0.256278 0.073524 0.123024 0.185209 0.108692 0.169963 -0.316581 -0.364723 0.492039 -0.333904 -0.285183 -0.359347 -0.393219 0.323641 -0.364017 -0.370951 -0.527054 -0.524797 -0.536382 0.254548 0.258680 0.292427 0.274552 0.239329 0.238183 0.253800 0.244964 0.383897 0.268274 0.229737 0.225245 0.247231 0.222374 0.228488 0.226116 0.226564 0.249940 0.00000 1.89699335e+00 1.56023147e+00 -4.85232009e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8217 3.9657 -1.2333 6.3637 -95.3141 -139.8650 -137.1377 -13.8291 2.7715 2.0874 28.7915 -15.7594 -13.0321 -13.8291 2.7715 2.0874 329.5634 59.2837 -36.8198 15.9975 16.6360 37.7271 9.5631 6.6433 -22.8282 -17.4178 -9524.9869 -2416.0111 -561.8466 -565.9602 -217.1044 -932.4555 312.7427 -229.6084 288.2024 -2506.5821 -2312.0215 -505.4008 157.0851 -44.8976 -256.6514 0 -1071.4314759 9.624E-9 2.556E-5 21.4057734,-11.7167253,-9.6890481,-10.2815609,2.0605637,1.55196 C01 [X(C18H18O5)] 1.8969934 1.5602315 -0.485232 @ -0.000051475 -0.000019535 0.000021279 0.000010655 0.000025499 -0.000053124 -0.000103797 0.000025724 -0.000008997 0.000038634 0.000036696 -0.000010130 -0.000019204 -0.000004311 0.000003548 -0.000001001 0.000044745 -0.000051569 0.000103997 0.000034643 -0.000049084 -0.000001611 -0.000029398 0.000034570 -0.000013708 -0.000095149 0.000045227 -0.000018733 -0.000047290 0.000032882 0.000006585 -0.000003005 0.000009431 -0.000018993 0.000042596 -0.000015805 0.000024806 -0.000011226 -0.000007465 0.000033922 0.000006622 -0.000027884 -0.000047689 0.000002441 0.000005178 0.000008480 0.000003475 -0.000004993 -0.000013479 0.000001739 0.000013265 0.000041387 0.000035707 -0.000004686 -0.000018173 -0.000019075 0.000002611 -0.000017720 -0.000003243 -0.000006480 0.000008952 -0.000007344 0.000035990 0.000002333 -0.000005288 0.000027507 -0.000003680 0.000001761 -0.000002565 -0.000005158 0.000003747 0.000000085 0.000002837 -0.000011781 0.000003839 -0.000012151 0.000015079 0.000009823 0.000006431 -0.000001209 -0.000004241 -0.000002482 0.000003192 -0.000001020 0.000006430 -0.000004933 -0.000004490 0.000003058 0.000008573 -0.000001211 0.000007481 -0.000005806 0.000000019 0.000075576 -0.000001048 0.000000413 -0.000017875 -0.000000570 0.000004485 -0.000000413 -0.000015731 -0.000005602 -0.000006119 0.000001331 0.000004716 0.000003910 0.000004985 -0.000001808 -0.000012203 -0.000004278 0.000007244 0.000003116 0.000003884 -0.000000033 0.000001916 -0.000006747 -0.000005026 -0.000002192 -0.000006262 0.000006630 -0.000002649 0.000000791 -0.000002527 296.1895999999998 AuxInfo=1/0/N:23,22,21,16,17,15,19,20,14,12,11,13,18,10,9,8,6,7,4,3,5,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:41OOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s7;s3s6;s4s6;s8;s9s11;;s10;s13s14;s13;s13;s5;s16s18;s17s18;s1;s2;s5;s11;s12;s14;s15;s16;s17;s19;s20;s3;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000253087 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H18O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.1895999999998 0 1 AuxInfo=1/0/N:23,22,21,16,17,15,19,20,14,12,11,13,18,10,9,8,6,7,4,3,5,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:41OOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s7;s3s6;s4s6;s8;s9s11;;s10;s13s14;s13;s13;s5;s16s18;s17s18;s1;s2;s5;s11;s12;s14;s15;s16;s17;s19;s20;s3;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30463.inp" -scrdir="/scratch/" chk=000253087-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 000253087 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000142 0.000046 0.099890 0.026977 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.534390e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1783.8877249426 266 624 266 83 83 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 41 41 41 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 0 0 296.1895999999998 AuxInfo=1/0/N:23,22,21,16,17,15,19,20,14,12,11,13,18,10,9,8,6,7,4,3,5,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:41OOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s7;s3s6;s4s6;s8;s9s11;;s10;s13s14;s13;s13;s5;s16s18;s17s18;s1;s2;s5;s11;s12;s14;s15;s16;s17;s19;s20;s3;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.834603 0.000000 4.938632 5.616259 0.000000 4.324879 6.180132 2.444175 0.000000 8.216644 10.944071 10.813770 8.493301 0.000000 2.478613 3.789849 2.466148 2.400866 9.185204 0.000000 1.416707 2.472599 3.739506 3.749899 9.270390 1.438991 0.000000 2.434324 1.418461 4.199884 4.881995 10.574571 2.483770 1.414927 0.000000 3.779241 4.248910 1.369456 2.775308 10.509528 1.455902 2.468781 2.831539 0.000000 3.024973 5.073653 2.856418 1.312627 8.050500 1.485152 2.602587 3.879921 2.510611 0.000000 3.736571 2.431752 3.669013 5.053047 11.698394 2.870260 2.455231 1.416532 2.442139 4.351860 0.000000 4.257614 3.722116 2.384108 4.194785 11.674882 2.502598 2.841798 2.446021 1.419660 3.827825 1.399464 0.000000 4.874583 7.680885 6.577265 4.254277 4.245801 5.130914 5.549406 6.949812 6.360123 3.860046 7.860690 7.615259 0.000000 2.852530 5.463719 4.317410 2.393902 6.632020 2.595918 3.132128 4.538956 3.880053 1.467305 5.345416 5.087832 2.537428 0.000000 4.143683 6.827653 5.125592 2.799582 5.705859 3.842546 4.502859 5.910394 4.976848 2.469328 6.666690 6.283789 1.460130 1.376307 0.000000 4.629250 7.412116 7.374054 5.241318 3.675158 5.548234 5.605451 6.928819 6.914703 4.538990 8.024915 8.024451 1.431658 3.075231 2.545761 0.000000 6.275509 9.077545 7.458671 5.032420 3.750539 6.325982 6.884882 8.294940 7.441841 4.943599 9.131954 8.766220 1.424079 3.790321 2.485565 2.442777 0.000000 7.056957 9.838729 9.425991 7.097277 1.396591 7.853378 8.026576 9.366106 9.153215 6.678397 10.436018 10.347686 2.852847 5.278635 4.312190 2.444345 2.437308 0.000000 5.849196 8.571940 8.761863 6.583320 2.379853 6.938581 6.923100 8.206763 8.312041 5.933094 9.355108 9.406503 2.466024 4.471771 3.820306 1.398896 2.816909 1.422956 0.000000 7.241482 10.066150 8.845237 6.429261 2.494550 7.590662 8.012154 9.406907 8.769915 6.262346 10.337564 10.062186 2.477093 5.006518 3.793953 2.834147 1.408595 1.418422 2.461626 0.000000 1.485747 3.044477 5.852385 5.258252 8.473930 3.516448 2.440651 3.064528 4.696571 4.034488 4.360412 5.028693 5.482165 3.786636 4.915366 5.115061 6.825051 7.405064 6.190812 7.683085 0.000000 3.108643 1.481349 6.414655 6.745502 10.639882 4.454224 3.133474 2.437460 5.074455 5.565518 3.464256 4.672313 7.700350 5.704760 7.021609 7.239549 9.119841 9.622665 8.290753 9.994801 3.574969 0.000000 9.497821 12.269911 11.690734 9.297132 1.467724 10.260000 10.476711 11.819077 11.521218 9.022727 12.882601 12.753924 5.162834 7.668838 6.585538 4.896607 4.303013 2.454246 3.729435 2.895765 9.767338 12.015994 0.000000 4.592564 2.616445 4.560790 6.124297 12.681124 3.964408 3.432352 2.159774 3.444150 5.446364 1.094638 2.179315 8.916017 6.415008 7.747652 9.016252 10.204899 11.443306 10.321394 11.391947 5.064590 3.618288 13.895110 0.000000 5.350059 4.614271 2.575529 4.796754 12.634696 3.476979 3.934183 3.448652 2.159647 4.669985 2.184859 1.092865 8.512881 6.015663 7.135050 9.009039 9.596578 11.289488 10.399473 10.927008 6.083448 5.565699 13.670242 2.547576 0.000000 2.071258 4.834544 4.928017 3.349168 6.524080 2.782769 2.779558 4.143125 4.211254 2.187136 5.180414 5.212991 2.853716 1.090794 2.169802 2.849797 4.253381 5.257335 4.208038 5.279101 3.028931 4.921786 7.707357 6.188304 6.232137 0.000000 4.936268 7.471974 4.842486 2.400032 6.270303 4.107644 5.043527 6.414180 4.990685 2.624939 6.976598 6.380362 2.187756 2.109376 1.099872 3.501764 2.659056 4.882997 4.653534 4.066561 5.713566 7.780059 6.956233 8.071070 7.110291 3.106084 0.000000 3.716684 6.434423 7.044326 5.151834 4.534521 4.982770 4.811720 6.063964 6.404284 4.220739 7.240561 7.389598 2.191715 2.792408 2.790727 1.094968 3.440570 3.431892 2.155060 3.929050 4.223552 6.197596 5.851420 8.185427 8.418261 2.200812 3.872557 0.000000 6.757875 9.494256 7.188060 4.752559 4.651741 6.412874 7.174000 8.581249 7.369517 4.952187 9.276177 8.750881 2.176661 4.056327 2.680433 3.437529 1.096748 3.429516 3.913655 2.166553 7.353527 9.646446 4.961330 10.366603 9.492206 4.745456 2.382438 4.350053 0.000000 6.072600 8.652628 9.472344 7.411168 2.553436 7.483333 7.270913 8.462244 8.898441 6.632254 9.695752 9.892496 3.466407 5.168429 4.722954 2.181486 3.910659 2.167937 1.094123 3.440517 6.309165 8.243511 4.018870 10.602726 10.922103 4.701468 5.635119 2.504642 5.007384 0.000000 8.284706 11.110079 9.567314 7.129123 2.789875 8.493161 9.001723 10.406180 9.605092 7.111240 11.286634 10.935077 3.459828 5.941339 4.654658 3.927778 2.169328 2.194434 3.460521 1.093707 8.715499 11.065921 2.596723 12.353675 11.757057 6.302785 4.730486 5.022705 2.485070 4.350871 0.000000 4.831295 6.034067 1.060337 1.463104 9.939051 2.427862 3.852870 4.631005 1.945193 2.223572 4.386902 3.246161 5.697083 3.622130 4.239661 6.610785 6.488420 8.544534 7.976869 7.886783 5.764675 6.748472 10.755103 5.370702 3.601078 4.401495 3.845675 6.403849 6.163371 8.756004 8.569825 0.000000 2.135856 2.358438 6.189696 5.992911 9.503701 3.979054 2.710651 2.784582 4.933661 4.794343 4.038533 4.950877 6.567955 4.752569 5.950307 6.174793 7.920524 8.468177 7.221032 8.779565 1.103436 3.065435 10.820640 4.536724 5.954870 4.009795 6.709158 5.240007 8.434131 7.265280 9.816081 6.280308 0.000000 2.131589 3.750944 5.588388 4.901471 8.481456 3.465288 2.748770 3.501478 4.577918 3.821013 4.596225 5.042194 5.335661 3.674910 4.685859 5.180424 6.579414 7.366681 6.285201 7.497557 1.105680 4.527639 9.685922 5.362269 6.042085 3.174783 5.356654 4.459035 7.003189 6.535097 8.472403 5.430224 1.815458 0.000000 2.070408 3.806921 6.764101 5.885870 7.781791 4.362872 3.333685 4.010006 5.648586 4.642075 5.366014 6.053236 5.276220 4.050888 5.006149 4.650396 6.599928 6.826200 5.552770 7.283106 1.100855 3.998026 9.123096 6.045102 7.123940 3.143890 5.927067 3.719487 7.266048 5.525058 8.333511 6.574975 1.812706 1.808293 0.000000 2.468471 2.139625 6.373255 6.306963 9.565688 4.188263 2.893890 2.730215 5.078256 5.061890 3.965230 4.983681 6.765246 4.957900 6.210592 6.217404 8.184681 8.572606 7.228370 8.996890 3.107652 1.104960 10.949690 4.368577 5.970849 4.079091 7.048859 5.162013 8.774589 7.160699 10.075475 6.536325 2.911953 4.137612 3.333830 0.000000 3.792806 2.133484 6.338440 6.895544 11.179330 4.658740 3.540433 2.734435 5.063576 5.812943 3.405967 4.541615 8.143336 6.084895 7.395398 7.762218 9.540219 10.139394 8.839879 10.455562 4.514827 1.106705 12.531714 3.444314 5.319958 5.400768 8.084370 6.755653 10.014231 8.831445 11.509602 6.758421 4.080069 5.412545 4.982905 1.810768 0.000000 3.895468 2.068170 7.440896 7.769090 11.156440 5.465908 4.089747 3.333122 6.085462 6.563302 4.297326 5.595887 8.484416 6.616018 7.906819 7.896981 9.908169 10.222277 8.848321 10.702192 4.026562 1.100895 12.568594 4.258058 6.442773 5.760609 8.715450 6.821955 10.496367 8.684870 11.786649 7.789758 3.331391 5.014542 4.296381 1.812129 1.806967 0.000000 9.635680 12.441193 11.643790 9.221523 2.133479 10.299350 10.577035 11.943039 11.531165 9.023330 12.974222 12.793423 5.218250 7.721475 6.579840 5.131549 4.232451 2.779303 4.101326 2.884211 9.810172 12.314945 1.106792 14.002751 13.689215 7.843595 6.853601 6.128220 4.758966 4.519516 2.393504 10.682019 10.877966 9.606351 9.208991 11.278405 12.877316 12.880667 0.000000 9.751932 12.526533 11.588848 9.194801 2.133472 10.313678 10.636855 11.992273 11.510122 9.023718 12.988241 12.776699 5.216058 7.727602 6.578072 5.128501 4.229898 2.777625 4.098368 2.882275 10.173000 12.246066 1.106756 14.017002 13.651703 7.859668 6.844747 6.123010 4.756144 4.515250 2.391989 10.632953 11.239007 10.108189 9.600766 11.181293 12.675678 12.864449 1.810920 0.000000 10.261240 12.985883 12.697961 10.324202 2.049310 11.179122 11.309398 12.620993 12.474021 9.989528 13.734347 13.673268 6.136939 8.602817 7.580795 5.710441 5.366232 3.326000 4.428565 3.966070 10.473073 12.663159 1.099357 14.724155 14.613216 8.555251 8.007300 6.583527 6.056395 4.475301 3.690914 11.780743 11.497014 10.441527 9.751754 11.582609 13.197879 13.151142 1.805020 1.804965 0.000000 C18H18O5 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 0 0 296.1895999999998 AuxInfo=1/0/N:23,22,21,16,17,15,19,20,14,12,11,13,18,10,9,8,6,7,4,3,5,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:41OOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s7;s3s6;s4s6;s8;s9s11;;s10;s13s14;s13;s13;s5;s16s18;s17s18;s1;s2;s5;s11;s12;s14;s15;s16;s17;s19;s20;s3;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5160232 0.1007699 0.0862557 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= 15225 NPrTT= 78352 LenC2= 12146 LenP2D= 37843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.11D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 254 254 254 254 254 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1071.11841888128 -1071.21774375617 -0.099324874885 -1071.28441634275 -0.066672586584 -1070.70689499067 0.577521352080 -1071.38306733705 -0.676172346378 -1071.42281806613 -0.039750729081 -1071.43000219282 -0.007184126691 -1071.43127938708 -0.001277194258 -1071.43139398147 -0.000114594388 -1071.43140656659 -0.000012585122 -1071.43147913319 -0.000072566595 -1071.43147867531 0.000000457880 -1071.43147947342 -0.000000798115 -1071.43147955828 -0.000000084856 -1071.43147960552 -0.000000047245 -1071.43147960843 -0.000000002911 -1071.43147960860 -0.000000000167 -1071.43147960863 -0.000000000026 -1071.43147960862 0.000000000008 -1071.43147961 19 1.066317031032e+03 -6.069908986028e+03 2.148272750444e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284796. IVT= 234532 IEndB= 234532 NGot= 939524096 MDV= 308756249 LenX= 308756249 LenY= 308685052 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= 35511 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640062547. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 2.16D+03 3.03D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 3.13D+02 3.90D+00. 123 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 1.47D+00 1.06D-01. 123 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 8.73D-04 2.25D-03. 90 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 1.00D-07 1.93D-05. 13 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 1.26D-11 3.15D-07. 2 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 2.42D-15 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 597 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 498.980 -23.180 236.236 7.819 3.391 105.300 945.357 -91.924 530.501 13.723 9.216 161.959 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3737.800S 2018-02-15T11:20:09.000+01:00 -18.81134 -18.79143 -18.78123 -18.76146 -18.75295 -9.98974 -9.98366 -9.97429 -9.97297 -9.96475 -9.95814 -9.94677 -9.94123 -9.92718 -9.92612 -9.92428 -9.92258 -9.92209 -9.92092 -9.91892 -9.91710 -9.90444 -9.90125 -0.98697 -0.97129 -0.96486 -0.94608 -0.92679 -0.79470 -0.77695 -0.73357 -0.70553 -0.69728 -0.68421 -0.67802 -0.65063 -0.64024 -0.61449 -0.59911 -0.57019 -0.56797 -0.53475 -0.52993 -0.49944 -0.49219 -0.47707 -0.46656 -0.45542 -0.44662 -0.43780 -0.42790 -0.42502 -0.41742 -0.41656 -0.40668 -0.40216 -0.39156 -0.39035 -0.38656 -0.38536 -0.37459 -0.37108 -0.36675 -0.35615 -0.35287 -0.34421 -0.33421 -0.32956 -0.32085 -0.31334 -0.30698 -0.30345 -0.29825 -0.29391 -0.27032 -0.25100 -0.24614 -0.24309 -0.23015 -0.21783 -0.21119 -0.19893 -0.18453 -0.11398 -0.05872 -0.05214 -0.02941 -0.00923 0.02552 0.02928 0.03602 0.05207 0.07833 0.08056 0.09175 0.09928 0.10243 0.10689 0.11929 0.12099 0.12801 0.13068 0.13614 0.14527 0.14949 0.15259 0.15591 0.15871 0.16307 0.16775 0.16855 0.17457 0.17852 0.18435 0.18894 0.19190 0.20906 0.21225 0.21809 0.21890 0.22098 0.22882 0.23643 0.24360 0.24941 0.25393 0.26134 0.26809 0.27594 0.27784 0.28334 0.28689 0.28909 0.29139 0.29664 0.29784 0.30641 0.31764 0.32346 0.32716 0.33490 0.34052 0.34326 0.34867 0.35931 0.36151 0.36771 0.37160 0.37677 0.37985 0.38430 0.38742 0.39626 0.40167 0.40339 0.40745 0.41163 0.41703 0.42153 0.42666 0.42810 0.43472 0.44420 0.45151 0.47268 0.48006 0.48372 0.49690 0.51026 0.51393 0.52225 0.53386 0.53722 0.55520 0.56962 0.57550 0.58669 0.59848 0.60176 0.61792 0.63455 0.65112 0.65900 0.68941 0.69850 0.71541 0.72411 0.73037 0.73516 0.76603 0.76809 0.77323 0.78011 0.81012 0.82659 0.84656 0.84863 0.86432 0.87454 0.88253 0.90221 0.90801 0.92864 0.94692 0.95095 0.95540 0.96776 0.97591 0.99063 1.00759 1.01398 1.02888 1.03258 1.04128 1.04426 1.06424 1.07291 1.07976 1.08720 1.10174 1.11125 1.12568 1.13302 1.13803 1.14909 1.17096 1.17885 1.18807 1.19474 1.20047 1.22776 1.23396 1.27475 1.33317 1.40655 1.41404 1.45302 1.51872 1.66155 1.73395 1.75473 1.76894 1.81766 22.24338 22.38001 22.49306 22.49866 22.51451 22.52820 22.52905 22.55724 22.57115 22.57723 22.60713 22.65372 22.67751 22.71129 22.72551 22.76015 22.77649 22.78964 41.53785 41.54025 41.54997 41.56204 41.58750 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 40 41 O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.333927 -0.307374 -0.392857 -0.373877 -0.256305 0.073579 0.123033 0.185128 0.108642 0.169941 -0.316542 -0.364734 0.492098 -0.333799 -0.285084 -0.359459 -0.393205 0.323740 -0.363990 -0.371035 -0.527022 -0.524757 -0.536370 0.254520 0.258676 0.292334 0.274531 0.239335 0.238179 0.253805 0.244958 0.383892 0.268277 0.229737 0.225240 0.247230 0.222374 0.228480 0.226116 0.226551 0.249941 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O C C C C C C C C C C C C C C C C C C -0.333927 -0.307374 -0.008966 -0.373877 -0.256305 0.073579 0.123033 0.185128 0.108642 0.169941 -0.062021 -0.106058 0.492098 -0.041464 -0.010553 -0.120124 -0.155026 0.323740 -0.110185 -0.126078 0.196232 0.173327 0.166237 0.00000 2.06121307e+00 -1.41803739e+00 9.72793277e-02 4.98980390e+02 -2.31802378e+01 2.36235645e+02 7.81866788e+00 3.39054546e+00 1.05300360e+02 -8.3433 -3.4121 -0.0007 0.0004 0.0006 2.9357 23.1881 26.5413 35.8988 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1138 26.4574 35.8530 53.3922 67.9094 81.8211 90.3867 113.2317 134.3562 139.3470 151.2135 166.0111 168.6570 176.0086 193.2886 195.0748 240.0246 244.0226 255.8524 307.5933 316.4800 358.3172 374.0064 386.3078 399.7598 416.8914 420.8791 449.4515 456.8441 470.8423 513.4012 532.1462 535.0593 552.1551 598.3470 632.3844 633.5845 694.9364 704.7186 724.8454 740.5307 772.3161 779.1227 813.8030 829.1454 838.0113 839.4444 884.0772 907.2313 910.1022 950.2031 957.4277 971.5218 974.5806 982.5151 998.6355 1005.6116 1015.5996 1025.6269 1072.2124 1110.8756 1111.9240 1112.1970 1113.9421 1138.7764 1152.5641 1156.9130 1157.7218 1178.3345 1216.0769 1217.5362 1228.3731 1242.0180 1257.7844 1287.7075 1295.1299 1314.2984 1339.6923 1361.1757 1376.4532 1393.5331 1421.7232 1432.8483 1434.9724 1437.2078 1454.2213 1458.5403 1460.6178 1468.4767 1471.9033 1476.9317 1484.3072 1502.4085 1517.2510 1565.3831 1586.6294 1612.0557 1616.3488 1624.6275 2440.9141 2967.1833 2970.2630 2979.5552 3058.4466 3067.4806 3083.8408 3102.3120 3118.4096 3122.2878 3129.6071 3132.3765 3143.7963 3156.1276 3166.1468 3170.9898 3183.5519 3185.1345 4.7647 3.4729 5.3922 4.6048 3.4103 3.7912 3.0210 3.7923 4.7950 2.0396 2.0207 2.3949 1.6151 2.7706 2.6994 2.1207 4.5619 1.5098 3.7051 6.8450 6.3130 4.8566 4.1038 5.9099 6.1406 6.1106 2.9381 6.3219 5.9267 5.1648 2.6935 4.5696 4.9634 4.9624 4.8910 5.6563 4.7594 4.2847 6.5525 6.5326 3.9633 6.4605 6.5939 1.3019 1.6267 1.9020 3.5399 6.4678 5.6692 1.9087 1.3917 1.3765 1.3609 6.8258 8.7204 2.7911 4.9291 1.1740 1.0649 2.7126 1.2506 1.2595 1.2543 1.3479 1.4710 1.3688 1.4159 1.4659 1.2641 1.6924 1.7705 3.4755 2.7492 2.7578 2.2478 2.2537 1.3292 3.4230 5.9639 4.9901 3.5162 1.2856 1.3378 2.3754 1.4005 1.5114 1.1800 1.2751 1.0496 1.0831 1.0590 1.0559 2.5397 3.6924 6.5850 3.1770 5.4329 4.7548 5.8678 1.0760 1.0326 1.0308 1.0299 1.1043 1.1038 1.1045 1.0894 1.1026 1.1040 1.0901 1.0993 1.0882 1.0890 1.0941 1.0966 1.0968 1.0910 0.0015 0.0014 0.0041 0.0077 0.0093 0.0150 0.0145 0.0286 0.0510 0.0233 0.0272 0.0389 0.0271 0.0506 0.0594 0.0475 0.1548 0.0530 0.1429 0.3816 0.3725 0.3674 0.3382 0.5196 0.5782 0.6257 0.3066 0.7524 0.7288 0.6746 0.4183 0.7624 0.8372 0.8914 1.0317 1.3327 1.1257 1.2192 1.9173 2.0222 1.2806 2.2704 2.3583 0.5080 0.6589 0.7870 1.4697 2.9784 2.7492 0.9315 0.7403 0.7434 0.7568 3.8198 4.9598 1.6400 2.9368 0.7135 0.6600 1.8374 0.9093 0.9175 0.9142 0.9854 1.1240 1.0713 1.1166 1.1576 1.0341 1.4746 1.5464 3.0897 2.4987 2.5706 2.1960 2.2273 1.3528 3.6196 6.5104 5.5704 4.0231 1.5310 1.6183 2.8819 1.7044 1.8831 1.4790 1.6027 1.3335 1.3826 1.3610 1.3706 3.3776 5.0081 9.5071 4.7122 8.3184 7.3190 9.1250 3.7772 5.3565 5.3583 5.3871 6.0860 6.1194 6.1884 6.1776 6.3176 6.3412 6.2908 6.3552 6.3370 6.3912 6.4621 6.4968 6.5492 6.5214 0.2179 1.5756 0.3758 0.0967 2.4168 0.6233 5.0210 7.8448 0.4230 2.1708 1.3177 0.3836 0.0782 0.3526 8.0377 1.9379 5.0357 0.7741 6.0672 5.7718 6.6804 0.2662 3.1538 5.2678 0.4005 20.2165 0.2928 9.6830 7.2802 10.7126 23.0258 3.5355 0.5102 59.0723 27.4035 5.0117 3.4612 7.0439 15.8946 12.1099 1.4115 25.0694 4.7256 11.2853 40.6560 68.3485 9.1431 7.6130 23.6281 0.5941 2.7851 3.9832 1.2305 106.2291 71.5305 8.7661 83.1266 31.4270 137.3052 29.9616 13.0784 0.1943 3.3756 9.1800 7.1305 0.4576 3.8797 21.1681 343.9515 106.8949 91.4074 325.4869 368.3938 45.5354 38.1498 28.4534 26.5982 14.9622 37.4283 53.4069 177.1329 86.5841 62.0326 104.3457 0.7368 270.2183 143.3859 125.4765 14.6404 50.0756 11.6852 25.8829 212.0475 178.3652 102.2077 148.5723 393.9450 376.6247 37.6016 463.5669 102.4592 75.1179 49.3913 42.7417 27.2750 19.4740 1.3897 29.1932 14.9389 16.0195 16.6861 6.4005 3.5430 20.0468 7.2202 11.2055 30.4083 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.01 -0.15 -0.01 0.00 0.08 -0.01 0.00 0.05 0.00 0.00 -0.15 0.01 0.01 0.11 0.00 0.00 -0.03 0.00 0.00 -0.03 -0.01 0.00 0.08 -0.01 0.00 0.06 0.00 0.00 -0.11 -0.02 0.01 0.19 -0.02 0.01 0.18 0.00 0.01 -0.08 0.00 0.00 -0.12 0.00 0.00 -0.11 0.01 0.01 -0.08 0.00 0.01 -0.02 0.01 0.01 0.05 0.02 0.01 -0.02 0.00 0.01 0.04 0.12 -0.07 -0.18 -0.14 0.03 0.01 0.01 0.00 0.20 -0.03 0.01 0.28 -0.02 0.01 0.26 0.01 0.00 -0.11 0.00 0.00 -0.12 0.02 0.01 -0.13 -0.01 0.00 -0.02 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