Gaussian 09 GINC-KIMIK2022 CBGUSER 000114518 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.10459999999995 0 1 AuxInfo=1/0/N:11,12,13,8,9,14,10,5,6,7,3,4,2,1/E:(1,2)/CRV:6.3,7.3,12.1,13.1/rA:28OO1OO1CCCCCC3CCCC3HHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s7s8;s1s2s6;s5;s5;s6;s3s4s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7187.inp" -scrdir="/scratch/" chk=000114518.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000114518 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 11 11 11 12 12 12 13 13 13 7 10 10 14 28 14 6 7 11 12 8 10 13 9 14 9 15 16 17 18 19 20 21 22 23 24 25 26 27 1.4375 1.3852 1.2175 1.3556 0.9808 1.2219 1.5469 1.5361 1.5376 1.5441 1.5455 1.5258 1.5109 1.542 1.4935 1.5422 1.0962 1.0951 1.0944 1.0963 1.0956 1.0959 1.0943 1.092 1.0957 1.0961 1.095 1.0957 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 14 6 6 6 7 7 11 5 5 5 8 8 10 1 1 1 5 5 9 6 6 6 9 9 15 7 7 7 8 8 17 1 1 2 5 5 5 19 19 20 5 5 5 22 22 23 6 6 6 25 25 26 3 3 4 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 10 28 7 11 12 11 12 12 8 10 13 10 13 13 5 9 14 9 14 14 9 15 16 15 16 16 8 17 18 17 18 18 2 6 6 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 4 7 7 105.3272 111.9426 90.1061 115.2733 113.8441 115.0868 114.7058 107.3806 104.6935 99.8003 117.84 103.4737 114.718 114.3029 103.0204 106.2095 110.2076 105.2693 117.4427 113.6319 102.0641 112.4669 112.3267 111.0096 111.0396 107.9203 101.8571 113.892 111.6154 111.2224 110.3453 107.8577 125.8033 105.7677 128.4195 110.8568 110.7127 113.2581 107.6129 107.1838 106.9533 114.7063 110.961 110.2485 106.9446 106.8583 106.724 111.4639 110.803 111.5034 106.9638 108.1938 107.7175 124.2675 110.6779 125.0545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 10 10 10 7 7 28 28 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 11 11 11 5 5 5 10 10 10 13 13 13 5 5 8 8 13 13 5 5 5 8 8 8 10 10 10 1 1 1 5 5 5 14 14 14 1 1 5 5 9 9 6 6 6 15 15 15 16 16 16 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 10 10 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 5 9 14 2 6 4 7 8 10 13 8 10 13 8 10 13 1 9 14 1 9 14 1 9 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 9 15 16 9 15 16 9 15 16 1 2 1 2 1 2 25 26 27 25 26 27 25 26 27 8 17 18 8 17 18 8 17 18 3 4 3 4 3 4 7 17 18 7 17 18 7 17 18 -38.6776 71.7314 -164.7753 -176.6435 2.3118 0.1154 179.991 55.0413 -51.801 -176.1028 173.059 66.2167 -58.0851 -62.2026 -169.045 66.6532 55.8968 -55.2114 177.2006 -62.2852 -173.3933 59.0187 172.3734 61.2652 -66.3228 69.5642 -171.0793 -50.958 172.4665 -68.1771 51.9443 -58.4754 60.881 -178.9976 56.5322 177.8509 -64.1299 -45.3305 75.9882 -165.9926 -174.6057 -53.287 64.7322 -36.3111 -155.3313 82.6782 67.7984 -51.2217 -173.2122 -167.0187 73.9612 -48.0293 34.0144 -147.067 -73.8085 105.1101 160.7415 -20.3399 60.03 179.0264 -61.0011 -175.9905 -56.9941 62.9784 -56.6948 62.3016 -177.7259 -72.4679 167.6941 45.263 36.3506 -83.4873 154.0816 166.2098 46.3719 -76.0592 -178.9351 0.9393 63.5707 -116.5549 -59.8739 120.0005 0.2052 121.9058 -118.4347 120.251 -118.0484 1.6112 -119.6908 2.0098 121.6694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 6098 LenP2D= 21487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.08D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00142 0.00266 0.00496 0.00571 0.01263 0.02235 0.02357 0.02755 0.03245 0.03485 0.03809 0.04322 0.04499 0.04770 0.04916 0.05159 0.05249 0.05303 0.05504 0.05591 0.05634 0.05651 0.05781 0.06049 0.06517 0.06630 0.06921 0.08091 0.08451 0.09220 0.09683 0.11545 0.12946 0.13891 0.15092 0.15866 0.15982 0.15995 0.16003 0.16023 0.16053 0.16141 0.16173 0.16356 0.18466 0.19254 0.22052 0.24685 0.25380 0.26043 0.26316 0.26902 0.27682 0.28342 0.28969 0.29576 0.31517 0.32155 0.34087 0.34109 0.34119 0.34153 0.34156 0.34190 0.34216 0.34231 0.34272 0.34315 0.34418 0.34686 0.34838 0.36420 0.42767 0.49133 0.51043 0.89510 0.96134 RFO step: Lambda=-6.79070732D-08. 1 2 0.00066519 0.00000055 0.00000053 0.00000009 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.85001 2.70188 2.33967 2.66032 1.88223 2.35193 2.99665 2.99920 2.91994 2.91232 2.98391 2.91161 2.88055 2.93215 2.85761 2.95854 2.08459 2.08592 2.08011 2.08262 2.08799 2.08805 2.08358 2.08212 2.08730 2.08841 2.08628 2.08675 2.08797 1.83439 1.89771 1.59413 1.98493 2.00113 1.96768 1.99495 1.90694 1.78573 1.74984 2.07743 1.79924 2.01757 1.99290 1.78222 1.84246 1.88430 1.82145 2.03060 2.07317 1.81466 1.93923 1.91076 1.96620 1.95609 1.87707 1.78028 1.93682 1.91444 1.97277 1.96760 1.89025 2.13332 1.86492 2.28438 1.92077 1.92894 1.96747 1.87610 1.89235 1.87527 1.98520 1.92517 1.91075 1.87662 1.88437 1.87829 1.94711 1.92518 1.93541 1.86928 1.89523 1.88944 2.13457 1.92245 2.22518 -0.63252 1.26731 -2.78174 -3.09408 0.01515 -0.00030 -3.09760 0.94478 -0.90467 -3.09002 2.96297 1.11351 -1.07183 -1.10815 -2.95761 1.14023 0.93984 -0.97602 2.98666 -1.09349 -3.00934 0.95334 2.99811 1.08226 -1.23825 1.12375 -3.08995 -0.99114 2.90803 -1.30567 0.79314 -1.13672 0.93276 3.03158 0.83669 2.94671 -1.27280 -0.97178 1.13823 -3.08128 3.08826 -1.08491 0.97877 -0.62104 -2.74049 1.47197 1.18996 -0.92948 -3.00021 -2.90643 1.25731 -0.81341 0.60337 -2.57445 -1.23522 1.87015 2.84526 -0.33255 0.99896 3.07423 -1.11599 3.13584 -1.07207 1.02089 -1.06397 1.01131 3.10427 -1.23604 2.94134 0.85343 0.63545 -1.47036 2.72492 2.93149 0.82569 -1.26222 -2.77461 0.41417 1.51893 -1.57547 -0.68027 2.50852 -0.00512 2.07545 -2.05680 2.09623 -2.10638 0.04456 -2.06715 0.01342 2.16435 -0.00002 -0.00003 -0.00007 0.00006 -0.00003 -0.00014 -0.00002 -0.00005 -0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00003 0.00004 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00000 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 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00006 -0.00004 -0.00006 -0.00007 -0.00007 -0.00016 -0.00001 0.00008 -0.00007 -0.00005 0.00003 -0.00005 -0.00002 0.00004 0.00000 -0.00003 -0.00003 0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00013 0.00001 0.00005 0.00000 0.00008 -0.00008 -0.00005 -0.00004 0.00006 -0.00009 0.00005 -0.00002 0.00006 0.00004 -0.00002 0.00007 0.00000 -0.00019 0.00009 -0.00005 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0.00019 0.00011 0.00036 0.00014 0.00007 0.00032 0.00010 -0.00001 -0.00004 -0.00003 0.00009 -0.00002 -0.00009 -0.00004 -0.00013 -0.00003 -0.00001 -0.00006 0.00001 -0.00002 -0.00006 0.00012 0.00010 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00001 0.00006 -0.00005 -0.00010 0.00021 0.00002 -0.00010 0.00007 -0.00006 0.00000 -0.00004 -0.00002 0.00004 -0.00003 0.00001 -0.00002 -0.00001 0.00012 -0.00008 -0.00003 0.00008 0.00000 -0.00004 -0.00003 0.00002 0.00000 0.00011 -0.00004 -0.00003 -0.00003 -0.00001 0.00006 -0.00003 -0.00003 -0.00001 0.00000 0.00002 0.00003 -0.00002 -0.00002 -0.00001 -0.00006 0.00000 0.00001 0.00003 0.00003 -0.00002 0.00005 -0.00003 0.00001 0.00000 -0.00001 0.00004 0.00002 -0.00004 0.00008 0.00007 -0.00004 -0.00016 -0.00011 0.00004 -0.00042 -0.00011 -0.00006 -0.00007 0.00015 0.00019 0.00019 -0.00013 -0.00008 -0.00009 -0.00001 0.00000 0.00002 -0.00003 -0.00003 -0.00001 -0.00009 -0.00008 -0.00007 0.00054 0.00057 0.00055 0.00070 0.00073 0.00071 0.00080 0.00083 0.00082 0.00121 0.00117 0.00117 0.00119 0.00115 0.00115 0.00097 0.00094 0.00094 0.00024 0.00026 0.00019 0.00018 0.00021 0.00013 0.00019 0.00022 0.00014 0.00008 0.00014 0.00003 0.00009 0.00005 0.00011 0.00025 0.00029 0.00029 0.00034 0.00038 0.00038 0.00030 0.00034 0.00034 0.00017 0.00016 0.00012 0.00014 0.00012 0.00009 0.00024 0.00022 0.00019 0.00010 -0.00040 0.00008 -0.00042 0.00004 -0.00045 -0.00021 -0.00010 -0.00016 -0.00016 -0.00004 -0.00010 -0.00018 -0.00006 -0.00013 -0.00003 -0.00007 -0.00009 0.00005 -0.00008 -0.00016 -0.00011 -0.00029 -0.00004 0.00007 -0.00013 -0.00004 0.00001 -0.00011 0.00011 0.00013 0.00000 -0.00004 -0.00002 0.00001 -0.00003 -0.00004 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00013 0.00007 0.00001 -0.00010 0.00030 -0.00006 -0.00015 0.00003 0.00000 -0.00009 0.00001 -0.00004 0.00010 0.00001 -0.00001 0.00006 0.00000 -0.00006 0.00001 -0.00008 0.00008 0.00009 -0.00007 0.00000 0.00000 0.00000 0.00030 -0.00003 0.00004 -0.00011 -0.00017 0.00013 -0.00004 -0.00009 0.00003 0.00002 0.00004 0.00006 -0.00006 -0.00009 0.00004 0.00001 0.00006 -0.00003 0.00000 -0.00009 0.00005 0.00010 -0.00007 -0.00003 -0.00001 -0.00004 0.00009 0.00003 -0.00011 0.00003 0.00003 0.00007 0.00005 -0.00002 0.00037 0.00015 0.00002 0.00000 -0.00007 0.00038 0.00037 0.00029 0.00008 0.00007 -0.00001 -0.00003 -0.00002 0.00002 -0.00014 -0.00013 -0.00009 -0.00013 -0.00012 -0.00008 0.00056 0.00067 0.00060 0.00080 0.00091 0.00084 0.00083 0.00093 0.00086 0.00207 0.00206 0.00200 0.00209 0.00208 0.00201 0.00187 0.00185 0.00179 0.00008 0.00018 0.00008 0.00009 0.00019 0.00009 0.00020 0.00030 0.00020 -0.00004 -0.00011 -0.00007 -0.00014 -0.00009 -0.00017 0.00055 0.00062 0.00058 0.00048 0.00054 0.00051 0.00054 0.00060 0.00057 0.00004 -0.00015 -0.00011 0.00004 -0.00014 -0.00010 -0.00004 -0.00022 -0.00018 0.00133 0.00108 0.00131 0.00107 0.00137 0.00113 -0.00005 0.00032 0.00003 -0.00005 0.00032 0.00004 -0.00011 0.00026 -0.00002 2.84998 2.70182 2.33958 2.66037 1.88215 2.35177 2.99654 2.99891 2.91990 2.91239 2.98378 2.91157 2.88056 2.93204 2.85772 2.95868 2.08459 2.08588 2.08009 2.08263 2.08795 2.08801 2.08360 2.08212 2.08730 2.08841 2.08627 2.08674 2.08794 1.83440 1.89784 1.59420 1.98493 2.00103 1.96798 1.99489 1.90678 1.78576 1.74984 2.07734 1.79924 2.01753 1.99301 1.78223 1.84245 1.88436 1.82144 2.03053 2.07318 1.81458 1.93931 1.91085 1.96613 1.95608 1.87706 1.78028 1.93712 1.91442 1.97281 1.96749 1.89008 2.13344 1.86488 2.28430 1.92079 1.92897 1.96751 1.87616 1.89228 1.87518 1.98524 1.92517 1.91082 1.87659 1.88437 1.87820 1.94716 1.92527 1.93533 1.86926 1.89522 1.88940 2.13466 1.92248 2.22507 -0.63249 1.26733 -2.78168 -3.09402 0.01513 0.00007 -3.09745 0.94480 -0.90467 -3.09009 2.96335 1.11388 -1.07154 -1.10807 -2.95754 1.14023 0.93981 -0.97604 2.98668 -1.09362 -3.00947 0.95325 2.99798 1.08214 -1.23833 1.12431 -3.08929 -0.99054 2.90884 -1.30476 0.79399 -1.13590 0.93369 3.03244 0.83877 2.94877 -1.27080 -0.96969 1.14031 -3.07926 3.09013 -1.08306 0.98056 -0.62096 -2.74031 1.47205 1.19005 -0.92930 -3.00012 -2.90622 1.25761 -0.81321 0.60333 -2.57456 -1.23530 1.87000 2.84517 -0.33272 0.99951 3.07485 -1.11541 3.13632 -1.07153 1.02140 -1.06343 1.01191 3.10484 -1.23601 2.94119 0.85332 0.63549 -1.47050 2.72482 2.93145 0.82546 -1.26241 -2.77328 0.41526 1.52025 -1.57440 -0.67889 2.50965 -0.00517 2.07577 -2.05677 2.09619 -2.10606 0.04459 -2.06726 0.01368 2.16433 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000016 0.003610 0.000665 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.459734e-08 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 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 11 11 11 12 12 12 13 13 13 7 10 10 14 28 14 6 7 11 12 8 10 13 9 14 9 15 16 17 18 19 20 21 22 23 24 25 26 27 1.5082 1.4298 1.2381 1.4078 0.996 1.2446 1.5858 1.5871 1.5452 1.5411 1.579 1.5408 1.5243 1.5516 1.5122 1.5656 1.1031 1.1038 1.1007 1.1021 1.1049 1.1049 1.1026 1.1018 1.1046 1.1051 1.104 1.1043 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 7 14 6 6 6 7 7 11 5 5 5 8 8 10 1 1 1 5 5 9 6 6 6 9 9 15 7 7 7 8 8 17 1 1 2 5 5 5 19 19 20 5 5 5 22 22 23 6 6 6 25 25 26 3 3 4 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 10 28 7 11 12 11 12 12 8 10 13 10 13 13 5 9 14 9 14 14 9 15 16 15 16 16 8 17 18 17 18 18 2 6 6 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 4 7 7 105.1026 108.7305 91.3371 113.7279 114.6563 112.7398 114.3022 109.2593 102.3147 100.2587 119.028 103.0887 115.5984 114.185 102.1136 105.5652 107.9624 104.3611 116.3446 118.7836 103.9723 111.1097 109.4785 112.6549 112.0757 107.548 102.0027 110.9716 109.6896 113.0317 112.7352 108.3033 122.2301 106.8523 130.8855 110.0518 110.5203 112.7276 107.4925 108.4235 107.4448 113.7436 110.3039 109.4781 107.5225 107.9663 107.6178 111.5612 110.3045 110.8905 107.102 108.5888 108.2569 122.302 110.1482 127.4936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 10 10 10 7 7 28 28 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 11 11 11 5 5 5 10 10 10 13 13 13 5 5 8 8 13 13 5 5 5 8 8 8 10 10 10 1 1 1 5 5 5 14 14 14 1 1 5 5 9 9 6 6 6 15 15 15 16 16 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 7 7 7 10 10 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 9 9 9 9 9 9 9 9 5 9 14 2 6 4 7 8 10 13 8 10 13 8 10 13 1 9 14 1 9 14 1 9 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 9 15 16 9 15 16 9 15 16 1 2 1 2 1 2 25 26 27 25 26 27 25 26 27 8 17 18 8 17 18 8 17 18 3 4 3 4 3 4 7 17 18 7 17 18 7 17 -36.2405 72.6114 -159.3822 -177.2774 0.8678 -0.0173 -177.4794 54.1321 -51.8339 -177.045 169.7658 63.7997 -61.4113 -63.4922 -169.4583 65.3306 53.8486 -55.9216 171.1232 -62.6521 -172.4224 54.6224 171.7791 62.0089 -70.9463 64.3863 -177.0413 -56.7879 166.618 -74.8096 45.4438 -65.1294 53.4431 173.6965 47.9391 168.8339 -72.9259 -55.6791 65.2157 -176.5441 176.9444 -62.1608 56.0794 -35.5832 -157.0184 84.3379 68.1797 -53.2555 -171.8993 -166.526 72.0388 -46.6049 34.5704 -147.505 -70.7731 107.1515 163.0215 -19.0539 57.2359 176.1405 -63.9417 179.6704 -61.425 58.4928 -60.961 57.9436 177.8614 -70.82 168.5262 48.8978 36.4086 -84.2453 156.1263 167.9622 47.3083 -72.3201 -158.9734 23.7305 87.0283 -90.2678 -38.9763 143.7275 -0.2935 118.9144 -117.8461 120.1054 -120.6866 2.5528 -118.4392 0.7688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.10459999999995 AuxInfo=1/0/N:11,12,13,8,9,14,10,5,6,7,3,4,2,1/E:(1,2)/CRV:6.3,7.3,12.1,13.1/rA:28OO1OO1CCCCCC3CCCC3HHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s7s8;s1s2s6;s5;s5;s6;s3s4s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318250 0.000000 3.597792 5.757172 0.000000 2.714401 4.976715 2.279447 0.000000 2.328372 3.486390 3.018391 3.536521 0.000000 2.322785 2.473721 4.230656 4.490536 1.546888 0.000000 1.437546 3.430480 2.344723 2.412411 1.536143 2.182062 0.000000 2.834892 3.301403 4.154212 4.739157 2.448336 1.545531 2.394448 0.000000 2.383674 3.857566 2.918065 3.510626 2.446457 2.400698 1.542004 1.542192 0.000000 1.385157 1.217544 4.576491 4.049382 2.350405 1.525795 2.244524 2.411559 2.779988 0.000000 2.897712 3.795650 3.720142 3.751891 1.537644 2.605417 2.593655 3.877031 3.872675 2.928232 0.000000 3.755082 4.906861 2.970045 4.362099 1.544051 2.589987 2.593555 2.971480 2.978215 3.785917 2.483320 0.000000 3.675563 2.962668 5.535524 5.890386 2.618923 1.510927 3.650550 2.573809 3.800061 2.551186 3.196297 3.249505 0.000000 2.404195 4.673717 1.355565 1.221907 2.589352 3.634000 1.493461 3.768359 2.540571 3.569655 3.173210 3.235224 5.045559 0.000000 3.188470 3.137914 5.043991 5.349385 3.402115 2.210242 3.154717 1.096189 2.189105 2.593684 4.717198 4.060068 2.980280 4.520776 0.000000 3.846035 4.261017 4.460768 5.479195 2.901653 2.207666 3.149974 1.095086 2.188652 3.403177 4.355468 2.854327 2.788500 4.387068 1.771882 0.000000 3.361744 4.921293 2.612963 3.850981 2.927808 3.173125 2.223158 2.190421 1.094391 3.812998 4.379299 2.898865 4.440442 2.767786 2.916321 2.331775 0.000000 2.544163 3.952215 3.505322 3.640003 3.387606 3.141077 2.196579 2.180759 1.096251 3.072720 4.695446 4.066337 4.530961 2.951832 2.316528 2.927519 1.770667 0.000000 3.820863 4.233266 4.591900 4.837160 2.182720 2.950130 3.529760 4.320893 4.619197 3.526369 1.095600 2.710904 3.003387 4.207690 5.152092 4.621842 5.069187 5.513380 0.000000 3.436459 4.728652 3.327752 3.425363 2.181131 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13236 0.85919 0.95099 0.91073 1.03022 1.14871 1.25927 0.15918 0.29074 0.42752 1.13249 0.85916 0.97786 0.83873 1.15579 1.22399 1.01417 0.29337 0.32671 0.34808 1.13227 0.85945 0.94971 0.87038 1.05094 1.17136 1.26106 0.24476 0.37404 0.49668 1.13251 0.85915 0.97765 0.84894 1.26424 1.11172 1.01396 0.37250 0.27380 0.33287 1.17435 0.81390 0.72504 0.50759 0.84115 0.86882 0.87503 0.06553 -0.00266 -0.09126 1.17428 0.81380 0.72146 0.54342 0.89487 0.86064 0.86298 -0.00501 0.00778 -0.03021 1.17433 0.81372 0.74326 0.50647 0.87987 0.77702 0.91445 0.00329 -0.03620 -0.02341 1.17424 0.81413 0.72027 0.62492 0.87559 0.93690 0.86548 0.13024 0.30477 0.10223 1.17424 0.81413 0.72421 0.61808 0.88112 0.94638 0.85743 0.13789 0.28242 0.10231 1.17453 0.81376 0.79636 0.22813 0.81407 0.92655 0.73690 0.09882 0.13969 0.16679 1.17418 0.81423 0.72086 0.71909 0.93378 0.94411 0.85852 0.22958 0.23022 0.12921 1.17419 0.81423 0.72319 0.71377 0.93269 0.86257 0.93477 0.20964 0.14920 0.24500 1.17415 0.81426 0.72306 0.71809 0.89338 0.91992 0.93458 0.18779 0.21546 0.24168 1.17450 0.81374 0.80665 0.19206 0.92405 0.81032 0.75701 0.17365 0.09617 0.17671 0.51695 0.22886 0.51806 0.21991 0.51580 0.21820 0.51397 0.22232 0.51266 0.26043 0.51348 0.25901 0.51364 0.22627 0.51844 0.24190 0.51205 0.24910 0.51399 0.26560 0.51386 0.24948 0.51122 0.24408 0.51490 0.26580 0.47526 0.13040 -1.5977 6.0034 -1.5592 6.4050 -81.5634 -93.7217 -77.9444 0.0941 0.1606 3.9116 2.8464 -9.3119 6.4655 0.0941 0.1606 3.9116 -63.9012 -0.3703 -4.4497 -4.2513 31.5796 -9.2450 -0.0175 -8.5072 -6.4170 -2.6207 -1318.6572 -822.6723 -577.5781 -58.2031 2.8802 7.8840 -0.4682 -0.1873 -6.0243 -437.5904 -343.2122 -221.3633 21.8702 0.0362 -6.2960 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:11,12,13,8,9,14,10,5,6,7,3,4,2,1/E:(1,2)/CRV:6.3,7.3,12.1,13.1/rA:28OO1OO1CCCCCC3CCCC3HHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s7s8;s1s2s6;s5;s5;s6;s3s4s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337805 0.000000 3.661557 5.889022 0.000000 2.814045 5.017433 2.324527 0.000000 2.407918 3.565185 3.297307 3.443257 0.000000 2.386520 2.530630 4.462383 4.521645 1.585760 0.000000 1.508162 3.525479 2.394803 2.475236 1.587110 2.269583 0.000000 2.863741 3.380522 4.245856 4.888986 2.464957 1.579018 2.422597 0.000000 2.436792 3.960522 2.886566 3.753817 2.479532 2.477532 1.551627 1.565593 0.000000 1.429776 1.238102 4.721752 4.108606 2.399755 1.540757 2.332910 2.443180 2.860567 0.000000 2.920423 3.816556 4.025519 3.420513 1.545166 2.621853 2.608132 3.892204 3.890754 2.926733 0.000000 3.832445 4.990393 3.336655 4.276198 1.541136 2.632257 2.628169 2.999075 3.007131 3.834210 2.516657 0.000000 3.755100 3.033754 5.836238 5.879738 2.680304 1.524322 3.754883 2.626163 3.886083 2.573299 3.264801 3.315254 0.000000 2.442928 4.724647 1.407779 1.244588 2.633572 3.723257 1.512183 3.854770 2.637004 3.633212 3.128041 3.306444 5.146660 0.000000 3.214952 3.212208 5.096942 5.568637 3.428103 2.228191 3.200068 1.103118 2.235708 2.621080 4.732615 4.091946 3.003178 4.623388 0.000000 3.885625 4.327386 4.613727 5.624706 2.896147 2.207740 3.183197 1.103824 2.229010 3.420394 4.360786 2.864464 2.792255 4.498290 1.780322 0.000000 3.408506 5.026134 2.535607 4.071916 2.928402 3.244636 2.200398 2.238568 1.100746 3.887553 4.370093 2.897241 4.526290 2.848574 2.996170 2.411159 0.000000 2.573563 4.074750 3.312587 3.952272 3.424184 3.235143 2.185040 2.235909 1.102074 3.172793 4.702819 4.096387 4.641802 3.004339 2.416840 3.005518 1.785540 0.000000 3.801271 4.155347 4.987328 4.513955 2.186120 2.906270 3.551734 4.319938 4.643572 3.440446 1.104914 2.800019 2.997605 4.199831 5.129147 4.620568 5.092651 5.523373 0.000000 3.543271 4.806462 3.697145 3.098047 2.192125 3.575871 2.983566 4.646384 4.351186 3.875558 1.104946 2.711407 4.290102 2.969405 5.568170 5.043918 4.633909 5.160945 1.782044 0.000000 2.525540 3.246925 4.432275 3.254292 2.218029 2.886618 2.787174 4.216385 4.174876 2.588699 1.102582 3.498574 3.581170 3.261985 4.873433 4.895490 4.847988 4.782667 1.790686 1.779620 0.000000 4.183665 5.319511 3.448513 4.817068 2.226322 2.854766 2.902268 2.629765 2.681136 4.160946 3.507896 1.101813 3.553714 3.683338 3.695850 2.196134 2.311870 3.759617 3.803452 3.762440 4.396998 0.000000 4.256834 5.747573 2.831225 3.939068 2.185523 3.573048 2.924565 3.887472 3.501008 4.560363 2.777468 1.104554 4.359109 3.063060 4.987076 3.806615 3.198014 4.518897 3.200098 2.512172 3.766818 1.779570 0.000000 4.575515 5.332751 4.392694 5.156459 2.175378 2.981907 3.571344 3.603707 3.962280 4.304334 2.714799 1.105142 3.137324 4.300917 4.629236 3.308693 3.906783 5.056178 2.540362 2.971423 3.767837 1.785083 1.783340 0.000000 4.026710 3.136162 6.243421 5.971224 2.953510 2.186160 4.177851 3.581938 4.651231 2.861607 2.974664 3.691390 1.104012 5.424700 3.986046 3.826633 5.317075 5.408484 2.440692 4.012695 3.184634 4.197571 4.615623 3.344661 0.000000 4.165006 2.901407 6.611366 6.600223 3.609262 2.170519 4.414072 2.897648 4.322752 2.819232 4.231836 4.313516 1.104259 5.880558 2.856475 3.108797 5.053368 4.889804 4.003438 5.294721 4.365081 4.394183 5.376726 4.189687 1.776302 0.000000 4.549629 4.110698 6.003681 6.402576 2.992457 2.178419 4.218471 2.884411 4.171473 3.527173 3.703213 3.078474 1.104904 5.548505 3.397131 2.610477 4.569404 5.049111 3.310884 4.587048 4.276171 3.162646 4.154113 2.670492 1.793699 1.790157 0.000000 4.383091 6.670455 0.996036 2.395177 4.130480 5.382131 3.261376 5.235595 3.852627 5.543284 4.616904 4.131893 6.741932 1.968368 6.068485 5.604429 3.483895 4.167295 5.590365 4.091658 4.967433 4.319548 3.441203 5.126977 7.070893 7.544545 6.916216 0.000000 1.0887822 0.6292677 0.5701562 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= 166 166 166 167 167 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 6082 LenP2D= 21327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.33D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -689.114735456848 -689.234786009487 -0.120050552639 -689.309442163984 -0.074656154497 -688.746583132481 0.562859031503 -689.459209885866 -0.712626753385 -689.500097524682 -0.040887638816 -689.501549595381 -0.001452070699 -689.501625784034 -0.000076188653 -689.501648497627 -0.000022713592 -689.501652618649 -0.000004121023 -689.501744088857 -0.000091470208 -689.501744377874 -0.000000289017 -689.501744339950 0.000000037924 -689.501744394409 -0.000000054459 -689.501744400572 -0.000000006162 -689.501744400755 -0.000000000184 -689.501744400800 -0.000000000045 -689.501744400808 -0.000000000008 -689.501744401 18 6.872654087190e+02 -3.655129183852e+03 1.256795417132e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.28582629e-01 2.36190724e+00 -6.13444386e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007538628 -0.039803183 0.006173672 0.020262591 -0.027624704 0.005749644 -0.007047439 0.029903563 -0.010938102 -0.022469213 -0.029567406 0.015452344 -0.003782564 0.028504545 0.001703238 0.026415194 0.009780088 0.006511176 -0.031045208 0.015526585 -0.013095098 -0.001737377 0.000259856 -0.007319986 -0.000647024 0.002248853 -0.014346446 0.006857145 0.023640116 -0.002002395 0.001065432 -0.006344607 -0.001151930 0.000997698 0.000379100 0.001381744 0.004636098 -0.001786215 0.002062855 0.022427737 -0.007500357 0.000177313 0.005875930 -0.001066788 -0.000478788 0.003558142 0.005364112 0.001281715 -0.005825404 0.001587244 0.001727929 -0.005128770 -0.005292459 0.001250740 0.003191704 0.004772625 0.000776043 -0.005578858 0.001922313 0.001390068 0.001587478 -0.006489929 0.001135134 -0.000993855 -0.000679283 -0.006606045 -0.004545244 -0.000681262 0.001669753 0.005945221 0.002250816 0.003469974 0.001586985 -0.000851768 0.005812729 0.004242521 -0.002522395 -0.002481883 -0.001110185 0.006680592 -0.001698647 -0.011200107 -0.002610053 0.002393249 0.039803183 0.011332319 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -689.517083540625 -689.517095945766 -0.000012405141 -689.517095816673 0.000000129093 -689.517096014723 -0.000000198050 -689.517096017036 -0.000000002312 -689.517096022997 -0.000000005961 -689.517096023103 -0.000000000107 -689.517096023162 -0.000000000058 -689.517096023131 0.000000000031 -689.517096023 9 6.862994042867e+02 -3.617828957433e+03 1.238826933850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 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 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 -18.827934 -18.807100 -18.783985 -18.766166 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13251 0.85908 0.95930 0.92431 1.00926 1.11356 1.25876 0.19349 0.31237 0.43874 1.13254 0.85912 0.98081 0.84667 1.16360 1.19792 1.01271 0.31616 0.31933 0.35423 1.13238 0.85936 0.95378 0.89505 1.02080 1.19478 1.22580 0.24276 0.43978 0.46418 1.13256 0.85910 0.98070 0.85927 1.26600 1.06863 1.03299 0.39172 0.30951 0.29304 1.17445 0.81389 0.72490 0.52833 0.81614 0.85855 0.86915 0.07652 -0.01128 -0.06913 1.17437 0.81384 0.72006 0.55999 0.88205 0.84409 0.85125 0.00209 0.01265 -0.01452 1.17449 0.81373 0.74143 0.54527 0.84924 0.75285 0.90703 -0.00653 -0.01628 -0.00705 1.17431 0.81415 0.71985 0.64428 0.86646 0.93092 0.85111 0.13307 0.28092 0.10736 1.17428 0.81417 0.72367 0.63394 0.87090 0.94324 0.85246 0.12455 0.26199 0.09958 1.17465 0.81377 0.79783 0.26807 0.79476 0.91437 0.71958 0.08642 0.12857 0.17367 1.17420 0.81425 0.71964 0.72579 0.92768 0.94198 0.85245 0.22104 0.23681 0.12502 1.17421 0.81425 0.72146 0.72608 0.92731 0.86257 0.93087 0.22214 0.14335 0.23201 1.17419 0.81429 0.72153 0.73460 0.88310 0.91636 0.93035 0.18231 0.21120 0.23719 1.17463 0.81376 0.80538 0.26697 0.89496 0.76629 0.77770 0.15492 0.13324 0.13665 0.51363 0.23556 0.51416 0.23806 0.51178 0.22393 0.51122 0.23195 0.50946 0.27288 0.50968 0.26504 0.50876 0.22592 0.51396 0.25089 0.50872 0.25597 0.50922 0.26840 0.50939 0.25753 0.50699 0.24847 0.51010 0.27353 0.47127 0.13969 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 O O O O C C C C C C C C C C H H H H H H H H H H H H H H -0.201395 -0.183079 -0.428655 -0.193526 0.218482 0.154129 0.245828 -0.522427 -0.498770 0.128309 -0.738853 -0.754257 -0.805128 0.075510 0.250811 0.247779 0.264297 0.256828 0.217660 0.225276 0.265322 0.235146 0.235311 0.222384 0.233080 0.244533 0.216365 0.389039 0.00000 -5.16942565e-01 2.31275998e+00 -7.12951611e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3139 5.8784 -1.8121 6.2902 -80.4305 -92.6058 -80.6499 2.6720 1.1158 4.8409 4.1316 -8.0437 3.9121 2.6720 1.1158 4.8409 -64.4853 -1.9368 -7.2592 -8.1401 23.3331 -13.2322 6.1700 -7.2790 -7.7389 -5.3002 -1345.2192 -816.6679 -621.6383 -25.7177 20.6868 17.8845 11.5223 8.2963 9.1217 -441.6988 -376.6230 -228.9057 33.9476 3.0047 -8.8405 0 -689.517096 3.747E-9 3.791E-5 3.0717076,-5.9802893,2.9085817,1.9865639,0.8295737,3.5990594 C01 [X(C10H14O4)] -0.5169426 2.31276 -0.7129516 @ 0.000020078 0.000039568 -0.000005982 -0.000040283 0.000053067 -0.000012972 -0.000064201 0.000029922 -0.000025627 0.000058240 0.000085170 -0.000095806 -0.000013793 -0.000118068 -0.000023080 -0.000034469 0.000006128 -0.000008323 0.000085194 0.000017319 -0.000015734 0.000062887 0.000023132 0.000026363 -0.000066894 0.000000298 0.000059193 -0.000002987 -0.000087843 0.000010565 0.000007739 0.000050819 -0.000004881 0.000005045 0.000016156 0.000008768 -0.000002024 -0.000000582 -0.000008534 -0.000060705 -0.000091075 0.000160545 -0.000012979 -0.000008005 -0.000003134 -0.000003706 -0.000018083 -0.000008071 0.000004689 -0.000005316 -0.000017216 -0.000005128 0.000005964 -0.000002485 -0.000000340 -0.000007418 -0.000004368 0.000009433 -0.000002489 -0.000002049 0.000001226 0.000001485 0.000009495 0.000003205 0.000001975 -0.000006145 0.000012513 0.000007291 -0.000000575 0.000001657 0.000001769 -0.000011032 0.000007746 -0.000003302 -0.000009050 0.000002133 -0.000002937 -0.000000652 0.000001508 -0.000012917 -0.000003466 0.000024216 0.000017972 -0.000005745 184.10459999999995 AuxInfo=1/0/N:11,12,13,8,9,14,10,5,6,7,3,4,2,1/E:(1,2)/CRV:6.3,7.3,12.1,13.1/rA:28OO1OO1CCCCCC3CCCC3HHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s7s8;s1s2s6;s5;s5;s6;s3s4s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000114518 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:11,12,13,8,9,14,10,5,6,7,3,4,2,1/E:(1,2)/CRV:6.3,7.3,12.1,13.1/rA:28OO1OO1CCCCCC3CCCC3HHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s7s8;s1s2s6;s5;s5;s6;s3s4s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3392.inp" -scrdir="/scratch/" chk=000114518-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 000114518 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000340 0.000091 0.021238 0.006212 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.896332e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1003.1855065788 168 392 168 53 53 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 28 28 28 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 0 184.10459999999995 AuxInfo=1/0/N:11,12,13,8,9,14,10,5,6,7,3,4,2,1/E:(1,2)/CRV:6.3,7.3,12.1,13.1/rA:28OO1OO1CCCCCC3CCCC3HHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s7s8;s1s2s6;s5;s5;s6;s3s4s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337805 0.000000 3.661557 5.889021 0.000000 2.814045 5.017433 2.324528 0.000000 2.407918 3.565185 3.297307 3.443258 0.000000 2.386520 2.530629 4.462383 4.521646 1.585760 0.000000 1.508161 3.525479 2.394802 2.475236 1.587111 2.269584 0.000000 2.863741 3.380522 4.245856 4.888987 2.464958 1.579018 2.422598 0.000000 2.436793 3.960522 2.886566 3.753818 2.479532 2.477532 1.551627 1.565593 0.000000 1.429776 1.238102 4.721752 4.108607 2.399755 1.540758 2.332911 2.443180 2.860567 0.000000 2.920422 3.816555 4.025520 3.420513 1.545166 2.621853 2.608132 3.892204 3.890753 2.926733 0.000000 3.832445 4.990393 3.336655 4.276198 1.541136 2.632257 2.628170 2.999075 3.007131 3.834210 2.516657 0.000000 3.755101 3.033754 5.836238 5.879739 2.680304 1.524323 3.754884 2.626164 3.886084 2.573300 3.264801 3.315254 0.000000 2.442928 4.724647 1.407779 1.244588 2.633572 3.723257 1.512182 3.854770 2.637004 3.633213 3.128041 3.306444 5.146661 0.000000 3.214952 3.212207 5.096942 5.568637 3.428103 2.228190 3.200069 1.103118 2.235708 2.621080 4.732614 4.091946 3.003179 4.623388 0.000000 3.885625 4.327386 4.613727 5.624706 2.896148 2.207739 3.183198 1.103824 2.229010 3.420395 4.360786 2.864465 2.792255 4.498290 1.780322 0.000000 3.408506 5.026133 2.535607 4.071916 2.928402 3.244636 2.200399 2.238568 1.100746 3.887554 4.370093 2.897241 4.526291 2.848574 2.996170 2.411159 0.000000 2.573564 4.074750 3.312586 3.952272 3.424184 3.235144 2.185040 2.235910 1.102074 3.172793 4.702819 4.096387 4.641803 3.004339 2.416840 3.005519 1.785540 0.000000 3.801270 4.155347 4.987327 4.513955 2.186119 2.906270 3.551734 4.319938 4.643571 3.440446 1.104914 2.800019 2.997605 4.199830 5.129146 4.620568 5.092650 5.523372 0.000000 3.543270 4.806462 3.697145 3.098047 2.192125 3.575871 2.983566 4.646384 4.351185 3.875558 1.104946 2.711406 4.290103 2.969404 5.568170 5.043917 4.633909 5.160944 1.782044 0.000000 2.525539 3.246925 4.432276 3.254292 2.218029 2.886618 2.787174 4.216385 4.174875 2.588698 1.102582 3.498574 3.581170 3.261985 4.873433 4.895490 4.847987 4.782667 1.790686 1.779621 0.000000 4.183665 5.319510 3.448512 4.817068 2.226322 2.854766 2.902269 2.629765 2.681136 4.160946 3.507896 1.101813 3.553714 3.683338 3.695850 2.196134 2.311869 3.759616 3.803452 3.762440 4.396998 0.000000 4.256834 5.747573 2.831225 3.939068 2.185523 3.573048 2.924565 3.887473 3.501008 4.560363 2.777467 1.104554 4.359109 3.063059 4.987076 3.806616 3.198014 4.518897 3.200098 2.512171 3.766818 1.779570 0.000000 4.575514 5.332751 4.392694 5.156459 2.175378 2.981907 3.571344 3.603707 3.962280 4.304333 2.714799 1.105141 3.137324 4.300916 4.629236 3.308693 3.906782 5.056177 2.540362 2.971422 3.767837 1.785082 1.783340 0.000000 4.026710 3.136162 6.243422 5.971225 2.953510 2.186160 4.177851 3.581938 4.651231 2.861608 2.974665 3.691390 1.104012 5.424700 3.986045 3.826633 5.317075 5.408485 2.440693 4.012695 3.184634 4.197571 4.615623 3.344661 0.000000 4.165006 2.901407 6.611366 6.600224 3.609262 2.170519 4.414073 2.897648 4.322752 2.819232 4.231835 4.313517 1.104260 5.880558 2.856474 3.108797 5.053368 4.889804 4.003438 5.294721 4.365081 4.394183 5.376727 4.189687 1.776302 0.000000 4.549628 4.110697 6.003681 6.402576 2.992457 2.178419 4.218472 2.884410 4.171473 3.527173 3.703213 3.078474 1.104903 5.548505 3.397131 2.610477 4.569404 5.049111 3.310885 4.587048 4.276171 3.162646 4.154113 2.670492 1.793699 1.790157 0.000000 4.383092 6.670455 0.996036 2.395177 4.130480 5.382131 3.261376 5.235596 3.852627 5.543284 4.616904 4.131894 6.741932 1.968368 6.068485 5.604429 3.483895 4.167295 5.590365 4.091658 4.967434 4.319548 3.441202 5.126976 7.070894 7.544545 6.916216 0.000000 C10H14O4 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 0 184.10459999999995 AuxInfo=1/0/N:11,12,13,8,9,14,10,5,6,7,3,4,2,1/E:(1,2)/CRV:6.3,7.3,12.1,13.1/rA:28OO1OO1CCCCCC3CCCC3HHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s7s8;s1s2s6;s5;s5;s6;s3s4s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0887822 0.6292676 0.5701562 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= 6328 NPrTT= 32214 LenC2= 6082 LenP2D= 21327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.33D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -689.134971789646 -689.244282793911 -0.109311004265 -689.291149510486 -0.046866716574 -688.773513903955 0.517635606530 -689.485864304420 -0.712350400464 -689.514927394352 -0.029063089932 -689.516685039445 -0.001757645093 -689.516971597172 -0.000286557727 -689.516989055025 -0.000017457853 -689.516993218390 -0.000004163365 -689.517091777589 -0.000098559198 -689.517091951655 -0.000000174066 -689.517091916145 0.000000035510 -689.517091981599 -0.000000065454 -689.517091991960 -0.000000010361 -689.517091992278 -0.000000000319 -689.517091992294 -0.000000000015 -689.517091992276 0.000000000017 -689.517091992 18 6.862994259617e+02 -3.617828984922e+03 1.238826960389e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191895. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.01D-15 1.15D-09 XBig12= 1.51D+02 5.28D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.01D-15 1.15D-09 XBig12= 7.10D+01 2.79D+00. 84 vectors produced by pass 2 Test12= 7.01D-15 1.15D-09 XBig12= 1.77D-01 8.16D-02. 84 vectors produced by pass 3 Test12= 7.01D-15 1.15D-09 XBig12= 1.16D-04 1.07D-03. 51 vectors produced by pass 4 Test12= 7.01D-15 1.15D-09 XBig12= 1.24D-08 1.09D-05. 6 vectors produced by pass 5 Test12= 7.01D-15 1.15D-09 XBig12= 1.47D-12 2.23D-07. 2 vectors produced by pass 6 Test12= 7.01D-15 1.15D-09 XBig12= 6.16D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 395 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.423 -4.037 107.107 0.134 -4.673 100.488 219.663 -14.614 203.379 1.334 -23.732 167.984 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1539.500S 2017-08-22T08:48:01.000+02:00 -18.82793 -18.80709 -18.78399 -18.76617 -10.05397 -10.02684 -9.99575 -9.95021 -9.94530 -9.92204 -9.92040 -9.90518 -9.90110 -9.89699 -1.03459 -1.00986 -0.95519 -0.94641 -0.80122 -0.72338 -0.71535 -0.66070 -0.63592 -0.61217 -0.58744 -0.56543 -0.52106 -0.48785 -0.46632 -0.45238 -0.44218 -0.42943 -0.41572 -0.40137 -0.38941 -0.38279 -0.37483 -0.37338 -0.36663 -0.35982 -0.35327 -0.34915 -0.34414 -0.33641 -0.32454 -0.31907 -0.31072 -0.29721 -0.29263 -0.28783 -0.25496 -0.24727 -0.22617 -0.07440 -0.04992 0.01686 0.04142 0.06093 0.07414 0.07953 0.09209 0.09872 0.10756 0.11013 0.11366 0.11689 0.12969 0.13571 0.13990 0.15027 0.15617 0.15970 0.17158 0.17692 0.18656 0.19463 0.19850 0.20732 0.21859 0.22700 0.22912 0.23796 0.24730 0.26439 0.26844 0.27920 0.28327 0.29711 0.31529 0.33101 0.33403 0.35173 0.35221 0.36315 0.37788 0.37905 0.40121 0.40679 0.41627 0.41865 0.44409 0.46028 0.47706 0.48353 0.48574 0.51176 0.52637 0.52779 0.54419 0.57088 0.57855 0.59353 0.61323 0.64863 0.68323 0.70621 0.73415 0.74630 0.76754 0.79302 0.81315 0.82478 0.83953 0.86902 0.89451 0.90107 0.92070 0.94321 0.96252 0.97140 0.99966 1.00856 1.02166 1.05931 1.07350 1.08433 1.10836 1.13244 1.15379 1.15915 1.16531 1.17706 1.20598 1.22715 1.24972 1.27550 1.28546 1.31812 1.32724 1.46853 1.59855 1.69045 1.73954 1.83030 22.36593 22.47729 22.54398 22.58398 22.59780 22.61505 22.64848 22.66264 22.66642 22.68876 41.44043 41.53071 41.53765 41.57759 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 O O O O C C C C C C C C C C H H H H H H H H H H H H H H -0.201391 -0.183091 -0.428614 -0.193465 0.218735 0.154021 0.245882 -0.522462 -0.498693 0.128274 -0.738896 -0.754370 -0.805007 0.075240 0.250823 0.247794 0.264268 0.256840 0.217680 0.225282 0.265342 0.235150 0.235312 0.222372 0.233071 0.244510 0.216346 0.389046 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O C C C C C C C C C C -0.201391 -0.183091 -0.039568 -0.193465 0.218735 0.154021 0.245882 -0.023844 0.022415 0.128274 -0.030591 -0.061536 -0.111080 0.075240 0.00000 -4.97576767e-01 2.38202557e+00 -4.50250486e-01 1.30423363e+02 -4.03688630e+00 1.07107338e+02 1.34494343e-01 -4.67270057e+00 1.00487618e+02 -15.5823 -3.2439 -0.0013 -0.0013 -0.0012 13.4219 42.9790 118.6679 132.4541 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 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 42.9195 118.6416 132.4102 137.2261 148.8274 167.5455 200.0264 219.2070 242.7689 261.0082 275.2965 302.1765 334.3491 360.0972 392.8375 400.8134 421.3970 493.4429 524.6799 561.7401 591.9511 609.6241 621.5085 642.3850 700.0855 711.2064 753.7179 764.6693 837.1648 877.7298 891.1795 943.9854 954.5764 973.2765 978.6306 984.1561 1001.7897 1034.3466 1071.6308 1100.9196 1120.6142 1140.8421 1163.7541 1175.2062 1221.1685 1224.0454 1227.4518 1253.5261 1280.3439 1304.3652 1321.5133 1392.2641 1396.4481 1410.3092 1457.0348 1458.9232 1469.5319 1471.7567 1477.3333 1484.1872 1488.6152 1495.9059 1674.9972 1717.3720 2989.7798 2990.0860 2994.4428 3021.6964 3046.7629 3075.0844 3079.4840 3080.6936 3085.2894 3087.8086 3099.0793 3102.0232 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