Gaussian 09 GINC-KIMIK2075 CBGUSER 000226938 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.14859999999993 0 1 AuxInfo=1/0/N:14,8,6,7,16,15,13,4,5,12,11,3,10,9,2,1/E:(3,4)(8,9)/CRV:5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.1/rA:34OO1CCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s9;s10;s10;s11;s11;s12;s13s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13354.inp" -scrdir="/scratch/" chk=000226938.chk nprocshared=4 mem=3800MB #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 000226938 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 16 16 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 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 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 3 9 9 4 5 17 6 18 19 7 20 21 8 22 23 8 24 25 26 27 10 11 12 13 14 15 28 16 29 30 31 32 16 33 34 1.4261 1.3724 1.2267 1.5296 1.5288 1.0972 1.5288 1.0941 1.0977 1.5292 1.0967 1.0964 1.5261 1.0967 1.0961 1.526 1.0959 1.097 1.097 1.0958 1.4653 1.3903 1.3907 1.3949 1.4942 1.3949 1.0866 1.3949 1.0869 1.0945 1.0963 1.0949 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 5 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 8 8 24 6 6 6 7 7 26 1 1 2 9 9 11 10 10 13 10 10 15 11 11 16 11 11 11 30 30 31 12 12 16 13 13 15 1 3 3 3 3 3 3 4 4 4 4 4 4 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 9 4 5 17 5 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 2 10 10 11 12 12 13 14 14 15 28 28 16 29 29 30 31 32 31 32 32 16 33 33 15 34 34 116.2734 109.7917 108.7009 108.4009 111.612 109.9838 108.2765 112.1124 112.5476 108.5936 108.5747 108.5221 106.2548 112.1659 109.4114 109.9039 109.1286 108.6104 107.5035 111.5994 109.8129 109.5063 109.5396 109.4737 106.7884 111.6341 109.5628 109.6413 109.6354 109.4327 106.8139 111.6827 109.4038 109.6599 109.388 109.6627 106.9249 123.6749 113.3511 122.974 120.8397 118.5338 120.6265 119.6873 121.4132 118.8995 119.6809 121.9184 118.3971 120.0032 120.9689 119.0279 110.8426 111.1727 111.3089 106.8976 110.3384 106.0901 120.0032 120.0136 119.983 119.9989 120.0162 119.9848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 9 9 9 3 3 1 1 1 5 5 5 17 17 17 1 1 1 4 4 4 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 1 1 2 2 9 9 12 12 9 9 11 11 10 10 14 14 10 10 10 13 13 13 10 10 28 28 11 11 29 29 12 12 33 33 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 3 3 3 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 4 5 17 2 10 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 8 24 25 8 24 25 8 24 25 7 26 27 7 26 27 7 26 27 6 26 27 6 26 27 6 26 27 11 12 11 12 13 14 13 14 15 28 15 28 16 29 16 29 30 31 32 30 31 32 16 33 16 33 15 34 15 34 13 34 13 34 59.0959 -178.5553 -61.0693 29.9975 -150.013 67.5269 -55.2236 -172.5748 -53.0763 -175.8268 66.8221 -173.2746 63.9748 -53.3763 -68.2581 170.4952 52.6725 52.9809 -68.2658 173.9115 174.1768 52.9301 -64.8926 53.9547 -67.7129 175.3295 178.9268 57.2592 -59.6983 -65.9854 172.3471 55.3895 -53.771 -175.4112 67.667 67.6381 -54.002 -170.9239 -175.4448 62.915 -54.0068 -54.5043 66.7475 -176.278 67.3212 -171.427 -54.4525 -175.8981 -54.6463 62.3282 54.3988 -66.8621 176.1709 175.9971 54.7361 -62.2309 -67.16 171.5791 54.6121 150.0772 -29.9913 -29.9332 149.9983 179.9407 -0.0664 0.0106 -179.9965 -179.9446 -0.6451 -0.013 179.2865 -0.001 -179.9053 -179.994 0.1016 71.2073 -170.0426 -52.0017 -108.7998 9.9503 127.9913 0.0057 179.8451 -179.3184 0.521 -0.0062 -179.9404 179.9 -0.0342 0.0038 179.938 -179.8356 0.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8161 LenP2D= 27077. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.70D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00137 0.00238 0.00536 0.00658 0.01040 0.01600 0.01790 0.01889 0.01924 0.01969 0.02098 0.02148 0.02153 0.02158 0.02162 0.02184 0.02195 0.03643 0.03810 0.03855 0.04181 0.04814 0.04854 0.04913 0.05489 0.05781 0.06052 0.06328 0.06598 0.06948 0.07156 0.07600 0.07870 0.08042 0.08125 0.08146 0.08251 0.08452 0.09280 0.11904 0.12045 0.13461 0.15293 0.15710 0.15803 0.15882 0.15995 0.16000 0.16033 0.16112 0.17969 0.20840 0.21622 0.22122 0.22620 0.24286 0.24778 0.24796 0.26439 0.27819 0.28425 0.28980 0.29498 0.29646 0.30674 0.32387 0.33766 0.33890 0.33970 0.33989 0.34014 0.34054 0.34060 0.34097 0.34130 0.34140 0.34173 0.34236 0.34299 0.34433 0.35066 0.35165 0.35261 0.35281 0.36519 0.39494 0.41565 0.44289 0.45876 0.46117 0.46595 0.48720 0.51940 0.55972 0.89885 RFO step: Lambda=-3.94903126D-07. 1 2 0.00112775 0.00000060 0.00000044 0.00000020 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.84896 2.64856 2.38024 2.91508 2.90453 2.08900 2.92277 2.08843 2.09722 2.92455 2.09640 2.08950 2.92535 2.09336 2.09160 2.92566 2.09177 2.09310 2.09842 2.09218 2.82595 2.71051 2.69003 2.68281 2.86735 2.65874 2.06506 2.66667 2.07158 2.08621 2.08604 2.08592 2.67189 2.06959 2.07105 2.03754 1.90442 1.84744 1.86652 1.96685 1.92339 1.95046 1.95838 1.90931 1.87297 1.94293 1.91238 1.86419 1.96262 1.87396 1.90906 1.91033 1.93424 1.87039 1.94250 1.90434 1.91402 1.90586 1.92740 1.86806 1.94342 1.91452 1.90327 1.92686 1.90602 1.86803 1.93771 1.90788 1.92263 1.90861 1.92192 1.86353 2.12970 1.95108 2.20240 2.11186 2.07686 2.09444 2.05285 2.15970 2.07063 2.11447 2.06463 2.10409 2.13096 2.06745 2.08477 1.94890 1.92445 1.94731 1.90089 1.83737 1.90230 2.08230 2.09773 2.10315 2.09134 2.09219 2.09965 1.50575 -2.65647 -0.57445 0.02271 -3.12282 1.14826 -1.01702 -3.03331 -0.89856 -3.06384 1.20306 -3.09042 1.02748 -0.98880 -1.18525 2.99564 0.97163 0.89500 -1.20729 3.05189 3.07213 0.96984 -1.05417 0.93930 -1.16504 3.07720 3.08575 0.98141 -1.05953 -1.13933 3.03952 0.99857 -0.93188 -3.07007 1.17254 1.14931 -0.98888 -3.02945 -3.07467 1.07033 -0.97024 -0.97762 1.12943 -3.11128 1.12582 -3.05032 -1.00784 -3.10779 -1.00075 1.04173 0.97229 -1.13433 3.10636 3.10335 0.99674 -1.04576 -1.13052 3.04605 1.00356 -3.07248 0.07637 0.06498 -3.06935 -3.13439 0.01040 -0.00013 -3.13852 3.13228 -0.01074 -0.00213 3.13804 0.00248 -3.13978 3.14104 -0.00122 0.99964 3.11543 -1.05124 -2.13872 -0.02293 2.09358 0.00206 -3.13981 -3.13807 0.00324 -0.00258 3.13952 3.13968 -0.00141 0.00026 3.14134 -3.14105 0.00003 -0.00015 -0.00001 0.00002 0.00001 -0.00009 0.00000 0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00003 0.00000 0.00001 0.00002 0.00000 -0.00006 -0.00002 -0.00004 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00000 0.00000 -0.00008 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00003 -0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -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 -0.00006 0.00007 0.00003 -0.00034 0.00000 0.00008 0.00006 -0.00002 -0.00004 0.00002 0.00001 0.00006 -0.00002 0.00000 0.00011 0.00000 0.00003 0.00004 0.00001 -0.00014 -0.00013 -0.00008 -0.00003 0.00002 -0.00002 0.00004 -0.00003 0.00001 0.00002 0.00003 0.00002 0.00006 0.00000 0.00000 -0.00015 -0.00019 -0.00005 -0.00009 -0.00005 0.00025 0.00010 -0.00004 0.00012 0.00007 0.00009 -0.00014 -0.00011 -0.00018 -0.00015 0.00022 -0.00010 0.00011 0.00011 -0.00001 0.00001 -0.00010 0.00001 0.00007 0.00002 -0.00001 0.00005 0.00002 0.00007 -0.00009 -0.00004 0.00007 0.00008 -0.00014 0.00010 -0.00007 -0.00003 0.00014 -0.00009 -0.00005 0.00000 -0.00007 0.00006 0.00002 -0.00013 0.00011 -0.00004 0.00002 0.00002 -0.00003 0.00003 0.00000 -0.00005 0.00005 -0.00004 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00069 -0.00088 -0.00084 0.00090 0.00074 -0.00064 -0.00081 -0.00079 -0.00042 -0.00060 -0.00057 -0.00072 -0.00089 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-0.00002 0.00007 -0.00005 -0.00010 0.00015 0.00001 -0.00001 0.00000 0.00003 0.00010 -0.00013 0.00020 -0.00016 -0.00004 0.00001 -0.00004 0.00004 0.00000 -0.00004 0.00004 -0.00022 -0.00044 -0.00053 -0.00007 -0.00029 -0.00099 -0.00135 -0.00133 -0.00088 -0.00125 -0.00122 -0.00066 -0.00103 -0.00101 0.00110 0.00133 0.00116 0.00123 0.00146 0.00129 0.00110 0.00132 0.00116 -0.00020 -0.00020 -0.00006 0.00003 0.00003 0.00017 0.00009 0.00009 0.00023 -0.00064 -0.00073 -0.00062 -0.00088 -0.00097 -0.00086 -0.00066 -0.00075 -0.00064 0.00086 0.00107 0.00092 0.00081 0.00102 0.00087 0.00078 0.00099 0.00084 -0.00039 -0.00051 -0.00045 -0.00037 -0.00050 -0.00044 -0.00038 -0.00050 -0.00044 0.00102 0.00107 0.00079 0.00084 0.00023 0.00049 0.00018 0.00044 -0.00022 0.00002 -0.00017 0.00007 -0.00003 0.00006 -0.00027 -0.00018 -0.00114 -0.00080 -0.00088 -0.00088 -0.00054 -0.00062 0.00001 0.00005 -0.00024 -0.00020 -0.00013 0.00002 -0.00023 -0.00007 0.00014 -0.00001 0.00010 -0.00005 2.84845 2.64857 2.38031 2.91519 2.90420 2.08903 2.92291 2.08845 2.09719 2.92444 2.09640 2.08954 2.92549 2.09335 2.09158 2.92578 2.09176 2.09313 2.09848 2.09217 2.82575 2.71048 2.68991 2.68277 2.86744 2.65868 2.06508 2.66659 2.07158 2.08619 2.08605 2.08597 2.67194 2.06958 2.07104 2.03736 1.90471 1.84734 1.86660 1.96659 1.92348 1.95039 1.95832 1.90936 1.87288 1.94322 1.91218 1.86419 1.96235 1.87392 1.90913 1.91030 1.93439 1.87052 1.94254 1.90427 1.91400 1.90587 1.92749 1.86799 1.94347 1.91446 1.90323 1.92693 1.90604 1.86799 1.93786 1.90785 1.92255 1.90872 1.92184 1.86346 2.12981 1.95093 2.20244 2.11184 2.07679 2.09453 2.05280 2.15969 2.07070 2.11442 2.06453 2.10424 2.13097 2.06744 2.08477 1.94894 1.92454 1.94717 1.90108 1.83722 1.90226 2.08231 2.09769 2.10319 2.09134 2.09216 2.09969 1.50553 -2.65690 -0.57498 0.02264 -3.12311 1.14727 -1.01838 -3.03464 -0.89944 -3.06509 1.20184 -3.09109 1.02645 -0.98981 -1.18415 2.99697 0.97280 0.89623 -1.20583 3.05318 3.07323 0.97116 -1.05301 0.93909 -1.16524 3.07714 3.08578 0.98144 -1.05936 -1.13925 3.03961 0.99880 -0.93252 -3.07080 1.17192 1.14843 -0.98985 -3.03031 -3.07533 1.06958 -0.97088 -0.97676 1.13050 -3.11035 1.12663 -3.04929 -1.00696 -3.10701 -0.99975 1.04258 0.97190 -1.13484 3.10591 3.10298 0.99624 -1.04619 -1.13089 3.04555 1.00312 -3.07146 0.07744 0.06577 -3.06851 -3.13416 0.01089 0.00005 -3.13809 3.13206 -0.01072 -0.00230 3.13811 0.00244 -3.13972 3.14076 -0.00140 0.99850 3.11463 -1.05212 -2.13960 -0.02347 2.09297 0.00207 -3.13976 -3.13831 0.00304 -0.00271 3.13954 3.13946 -0.00148 0.00040 3.14133 -3.14095 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000019 0.005112 0.001128 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.799142e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 3 9 9 4 5 17 6 18 19 7 20 21 8 22 23 8 24 25 26 27 10 11 12 13 14 15 28 16 29 30 31 32 16 33 34 1.5076 1.4016 1.2596 1.5426 1.537 1.1055 1.5467 1.1052 1.1098 1.5476 1.1094 1.1057 1.548 1.1078 1.1068 1.5482 1.1069 1.1076 1.1104 1.1071 1.4954 1.4343 1.4235 1.4197 1.5173 1.4069 1.0928 1.4111 1.0962 1.104 1.1039 1.1038 1.4139 1.0952 1.096 -DE/DX = -0.0001|-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 = -0.0001|-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 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 3 1 1 1 4 4 5 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 8 8 24 6 6 6 7 7 26 1 1 2 9 9 11 10 10 13 10 10 15 11 11 16 11 11 11 30 30 31 12 12 16 13 13 15 1 3 3 3 3 3 3 4 4 4 4 4 4 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 9 4 5 17 5 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 2 10 10 11 12 12 13 14 14 15 28 28 16 29 29 30 31 32 31 32 32 16 33 33 15 34 34 116.7425 109.1155 105.8506 106.9436 112.6921 110.2022 111.7532 112.2071 109.3951 107.3134 111.3215 109.5711 106.8103 112.45 107.3701 109.3808 109.4537 110.824 107.1657 111.297 109.1106 109.6653 109.1977 110.4318 107.0322 111.3498 109.6938 109.0495 110.4011 109.2072 107.0303 111.0227 109.3134 110.1588 109.3551 110.1177 106.7722 122.023 111.7885 126.188 121.0007 118.9954 120.0026 117.6197 123.7418 118.6383 121.1501 118.2946 120.5553 122.0952 118.4562 119.4486 111.6639 110.2627 111.5725 108.9129 105.2738 108.994 119.3072 120.1912 120.5016 119.825 119.8739 120.3011 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 9 9 9 3 3 1 1 1 5 5 5 17 17 17 1 1 1 4 4 4 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 1 1 2 2 9 9 12 12 9 9 11 11 10 10 14 14 10 10 10 13 13 13 10 10 28 28 11 11 29 29 12 12 33 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 3 3 3 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 4 5 17 2 10 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 8 24 25 8 24 25 8 24 25 7 26 27 7 26 27 7 26 27 6 26 27 6 26 27 6 26 27 11 12 11 12 13 14 13 14 15 28 15 28 16 29 16 29 30 31 32 30 31 32 16 33 16 33 15 34 15 34 13 34 13 86.2732 -152.2043 -32.9137 1.3012 -178.9242 65.7904 -58.2712 -173.7958 -51.4835 -175.5451 68.9303 -177.0681 58.8703 -56.6543 -67.9099 171.6375 55.6705 51.2797 -69.1728 174.8601 176.0201 55.5675 -60.3995 53.8177 -66.7518 176.3107 176.8002 56.2306 -60.7068 -65.279 174.1515 57.214 -53.3929 -175.9022 67.1817 65.8508 -56.6585 -173.5746 -176.1655 61.3253 -55.5908 -56.0134 64.7115 -178.263 64.5049 -174.7702 -57.7447 -178.0634 -57.3385 59.687 55.7081 -64.9922 177.9815 177.8091 57.1089 -59.9174 -64.7738 174.5259 57.4997 -176.0402 4.3757 3.723 -175.861 -179.5875 0.5959 -0.0076 -179.8242 179.4665 -0.6153 -0.1218 179.7964 0.1418 -179.8961 179.9681 -0.0698 57.2751 178.501 -60.2316 -122.5397 -1.3138 119.9535 0.1181 -179.8979 -179.7982 0.1857 -0.1477 179.8812 179.8906 -0.0805 0.0148 179.9857 -179.9691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 AuxInfo=1/0/N:14,8,6,7,16,15,13,4,5,12,11,3,10,9,2,1/E:(3,4)(8,9)/CRV:5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.1/rA:34OO1CCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s9;s10;s10;s11;s11;s12;s13s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.292459 0.000000 1.426103 2.760328 0.000000 2.418785 3.084981 1.529561 0.000000 2.401884 4.229995 1.528791 2.529684 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13224 0.85940 0.93800 0.89759 0.99205 1.21905 1.26119 0.13902 0.37603 0.45750 1.13246 0.85919 0.97002 0.86060 1.30403 1.07317 1.02654 0.42782 0.20087 0.36572 1.17437 0.81407 0.74389 0.56039 0.73306 0.91323 0.93013 -0.04266 0.06860 0.08251 1.17422 0.81418 0.72347 0.63172 0.93576 0.90055 0.85579 0.25859 0.15077 0.04499 1.17423 0.81418 0.72426 0.62907 0.89430 0.87848 0.91409 0.15929 0.09775 0.16849 1.17424 0.81425 0.72286 0.61248 0.90257 0.87932 0.89986 0.15763 0.08699 0.14714 1.17424 0.81426 0.72391 0.60853 0.93074 0.88792 0.86277 0.20769 0.14772 0.04646 1.17425 0.81426 0.72473 0.60209 0.89355 0.90196 0.88359 0.15645 0.13591 0.10573 1.17449 0.81371 0.80258 0.23463 0.87256 0.86865 0.75441 0.07774 0.08537 0.17002 1.17423 0.81378 0.75497 0.42210 0.89104 0.92127 0.85090 0.00969 -0.06612 0.09550 1.17436 0.81377 0.76063 0.37492 0.88233 0.90867 0.81133 -0.04602 -0.06405 0.06128 1.17435 0.81396 0.75593 0.53204 0.90460 0.90762 0.81863 0.13875 0.07546 0.23353 1.17435 0.81401 0.75415 0.52306 0.89432 0.91260 0.82945 0.16675 0.11373 0.24156 1.17414 0.81425 0.72504 0.71831 0.93750 0.88660 0.93069 0.22508 0.15775 0.22764 1.17436 0.81412 0.75385 0.51284 0.88448 0.92828 0.81821 0.02401 0.17095 0.16339 1.17440 0.81409 0.75927 0.50647 0.89756 0.91571 0.80524 0.14859 0.05065 0.15339 0.52138 0.23660 0.51928 0.23286 0.51650 0.27107 0.51645 0.28245 0.51680 0.26471 0.51767 0.26420 0.51965 0.27751 0.52007 0.27732 0.51696 0.26497 0.51925 0.28660 0.52010 0.27406 0.51717 0.21389 0.52012 0.23408 0.50851 0.22892 0.51663 0.26745 0.51245 0.26302 0.52039 0.24330 0.52054 0.24421 -0.5105 1.5808 1.3380 2.1330 -83.6202 -96.7499 -96.2949 2.8729 3.6171 -4.9527 8.6015 -4.5283 -4.0732 2.8729 3.6171 -4.9527 30.8904 23.3154 -14.9654 18.3436 1.5964 8.4165 4.9178 0.1122 -1.0086 -3.3498 -3525.1713 -1034.5105 -633.1083 78.6287 91.9377 52.8300 -10.6260 -0.0773 11.7461 -736.6943 -722.0917 -277.9147 2.5406 -3.7804 3.1956 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 0 200.14859999999993 AuxInfo=1/0/N:14,8,6,7,16,15,13,4,5,12,11,3,10,9,2,1/E:(3,4)(8,9)/CRV:5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.1/rA:34OO1CCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s9;s10;s10;s11;s11;s12;s13s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328750 0.000000 1.507603 2.762056 0.000000 2.485081 3.337455 1.542596 0.000000 2.429210 4.158881 1.537010 2.563465 0.000000 3.045588 4.487619 2.564233 1.546665 2.988526 0.000000 3.006558 5.129977 2.564021 2.989973 1.547604 2.552021 0.000000 3.620353 5.471669 2.989045 2.554951 2.556665 1.548027 1.548190 0.000000 1.401557 1.259570 2.477669 3.231351 3.683852 4.027960 4.403569 4.889791 0.000000 2.399293 2.459087 3.797711 4.492104 4.775317 4.950980 5.215083 5.775374 1.495428 0.000000 3.739596 2.986362 5.019293 5.640630 6.099107 6.210897 6.634980 7.150106 2.550127 1.434341 0.000000 2.708018 3.699785 4.212314 4.898311 4.835376 4.946048 4.891548 5.538970 2.515239 1.423501 2.475003 0.000000 4.835858 4.397393 6.231246 6.840522 7.178650 7.207667 7.535086 8.086824 3.826919 2.441496 1.419683 2.804426 0.000000 4.433481 2.820810 5.411286 5.956574 6.661739 6.811178 7.439044 7.868781 3.047461 2.603343 1.517338 3.893117 2.526397 0.000000 4.113076 4.913408 5.615690 6.253965 6.160201 6.169875 6.082834 6.727229 3.818742 2.465331 2.868769 1.406945 2.444400 4.384764 0.000000 4.998576 5.192405 6.491411 7.111783 7.219067 7.204084 7.317035 7.920420 4.330316 2.835428 2.477039 2.434355 1.411144 3.844148 1.413901 0.000000 2.113357 2.376126 1.105453 2.186185 2.200869 3.519750 3.531275 3.991250 2.552717 4.002371 5.018510 4.705925 6.335213 5.125503 6.098396 6.799275 0.000000 2.707358 2.837856 2.175598 1.105151 3.508230 2.203755 3.988456 3.522657 2.965394 4.190291 5.145222 4.815150 6.377371 5.298046 6.121613 6.801444 2.508993 0.000000 3.428291 4.017835 2.151794 1.109799 2.851907 2.184901 3.411106 2.840065 4.138871 5.494171 6.589276 5.964626 7.844911 6.752490 7.336035 8.177820 2.464500 1.778322 0.000000 3.385408 4.753897 2.147368 2.853563 1.109366 3.414614 2.183885 2.844846 4.517526 5.738605 7.003935 5.909812 8.154935 7.410872 7.251587 8.275066 2.476821 3.849057 2.694372 0.000000 2.616788 4.296551 2.170932 3.509361 1.105717 3.982868 2.198716 3.520329 3.749915 4.684664 5.959599 4.698901 6.971489 6.563307 5.950558 6.982503 2.537132 4.326063 3.851810 1.782514 0.000000 2.747987 4.322612 2.857811 2.177422 3.390767 1.107759 2.823268 2.179747 3.637165 4.268705 5.527861 4.092912 6.388649 6.300144 5.221116 6.274358 3.861925 2.509787 3.093557 4.084446 4.201178 0.000000 4.047049 5.185263 3.515366 2.183903 3.994889 1.106829 3.515597 2.194933 4.865513 5.764908 6.928778 5.802720 7.909850 7.442565 6.960268 7.936308 4.348186 2.546197 2.499527 4.245609 5.033585 1.780582 0.000000 3.997003 6.118802 3.513577 3.993937 2.185160 3.515326 1.106916 2.194749 5.393358 6.151225 7.572070 5.725271 8.416949 8.407868 6.830647 8.113342 4.362026 5.036326 4.237613 2.495294 2.544370 3.834955 4.362546 0.000000 2.708033 5.013119 2.861963 3.398001 2.177351 2.825659 1.107622 2.179912 4.067900 4.587153 6.020837 4.028000 6.772370 7.001566 5.116998 6.411388 3.877083 4.216270 4.086612 3.091736 2.498286 2.645208 3.835814 1.780520 0.000000 4.352921 5.976835 3.380746 2.832018 2.836735 2.183234 2.183918 1.110434 5.580980 6.625762 7.970676 6.520948 8.995821 8.552557 7.758834 8.918110 4.202472 3.849711 2.665730 2.674697 3.854214 3.093941 2.509679 2.508588 3.094269 0.000000 4.392731 6.348368 4.002309 3.515320 3.516467 2.191669 2.191286 1.107134 5.652047 6.344007 7.724248 5.898529 8.525981 8.569560 6.941562 8.201802 5.045888 4.368017 3.846723 3.850934 4.363227 2.505142 2.536030 2.536609 2.503173 1.779983 0.000000 2.287692 3.947026 3.691634 4.382166 4.065053 4.231021 3.910878 4.616434 2.688729 2.166847 3.453686 1.092781 3.897033 4.766301 2.176439 3.431166 4.381266 4.523346 5.432261 5.166501 3.983358 3.400972 5.152988 4.703124 2.981008 5.628263 4.921774 0.000000 5.827862 5.085936 7.168621 7.748105 8.176106 8.186101 8.597603 9.125659 4.712125 3.433679 2.168028 3.900646 1.096233 2.694490 3.434787 2.171206 7.175935 7.199879 8.719665 9.119667 7.954402 7.384251 8.842237 9.487931 7.857471 10.012858 9.581722 4.993263 0.000000 4.349663 2.569979 5.157696 5.891656 6.343325 6.917811 7.310289 7.862416 3.011896 2.925609 2.181246 4.265255 3.281471 1.103973 4.916660 4.517048 4.684723 5.331896 6.580766 7.006067 6.145657 6.542647 7.620504 8.222868 6.975272 8.458267 8.659069 5.019235 3.489714 0.000000 5.501886 3.909400 6.513675 7.038838 7.745855 7.858375 8.500860 8.935701 4.130054 3.497818 2.163570 4.637605 2.588762 1.103882 4.846280 3.999659 6.213669 6.341987 7.832451 8.503014 7.605811 7.300078 8.456617 9.459965 8.015483 9.640047 9.603004 5.606218 2.284360 1.796474 0.000000 4.416823 2.555957 5.217111 5.497623 6.609876 6.392970 7.372634 7.595220 3.041023 2.942512 2.179992 4.276879 3.265311 1.103822 4.915539 4.504309 4.928770 4.691028 6.240488 7.285123 6.688065 5.948035 6.893973 8.401302 7.029270 8.220391 8.310155 5.038362 3.463783 1.754767 1.797259 0.000000 4.727666 5.854363 6.185513 6.796690 6.521621 6.493769 6.214123 6.877842 4.689253 3.456094 3.963946 2.174552 3.440512 5.479854 1.095182 2.184133 6.788064 6.780591 7.878943 7.630429 6.298424 5.504932 7.273482 6.846293 5.161698 7.950417 6.934787 2.513244 4.343375 5.993714 5.917383 5.992448 0.000000 6.063211 6.271149 7.563067 8.165531 8.235817 8.177156 8.254557 8.860316 5.426264 3.931322 3.462217 3.431366 2.175566 4.701955 2.182631 1.095953 7.888804 7.853455 9.241624 9.306021 7.968773 7.205582 8.880634 9.004804 7.299140 9.885613 9.063911 4.344464 2.495988 5.405445 4.654974 5.386841 2.522732 0.000000 1.0372770 0.2885735 0.2503154 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8001 LenP2D= 26335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.38D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 194 194 194 194 194 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -693.453009697487 -693.487986342721 -0.034976645234 -693.701100141652 -0.213113798931 -692.676374205505 1.024725936147 -693.706531332439 -1.030157126934 -693.820456486699 -0.113925154260 -693.821921765484 -0.001465278785 -693.822191733813 -0.000269968329 -693.822283307000 -0.000091573187 -693.822286799416 -0.000003492416 -693.822571715142 -0.000284915727 -693.822572133639 -0.000000418497 -693.822571964570 0.000000169069 -693.822572325555 -0.000000360985 -693.822572350330 -0.000000024775 -693.822572350937 -0.000000000607 -693.822572351015 -0.000000000078 -693.822572351015 0.000000000000 -693.822572351 18 6.914030225625e+02 -3.858848145034e+03 1.352421340427e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 498073600 MDV= 311566912 LenX= 311566912 LenY= 311528055 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.00840548e-01 6.21922220e-01 5.26405630e-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 8 8 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 0.014815304 0.031971572 -0.000614153 -0.009366218 -0.045800990 -0.006927152 -0.032420608 -0.021069450 -0.004700279 -0.004105081 -0.001332573 0.008390010 0.003948122 0.007476588 -0.001383290 0.000262384 0.000921844 0.003259354 -0.001218819 0.004010230 0.000380486 -0.000597814 0.003949275 0.003550368 0.014892721 0.016541946 -0.001475726 -0.014664757 0.009646813 -0.011250577 0.010739921 -0.021290728 0.011978628 0.002077079 0.020688655 -0.005791378 0.007807322 0.005348797 0.002980672 0.007135298 -0.007882203 0.009789189 -0.000166825 0.011584900 -0.005680842 0.010176996 0.006114085 0.003627491 0.000205683 -0.007756035 -0.002947056 0.004624877 -0.006206076 -0.003798724 -0.005854584 -0.003990967 -0.001483138 -0.004324232 -0.005944643 -0.000202206 0.000929443 -0.000972179 -0.007487994 0.006421147 0.003635603 -0.000325879 0.000493579 -0.003061575 0.006675535 -0.005192621 0.004944678 -0.002239290 0.005906176 0.003034381 -0.001119986 -0.007434067 -0.003865357 0.001376533 -0.000916182 0.005524224 0.005204359 -0.006319517 -0.001534191 -0.001631575 0.002148840 -0.004745650 0.003562640 -0.005556001 -0.005146809 -0.002941693 0.005790677 0.001207743 0.003930842 -0.006308161 -0.005699600 -0.002433617 0.000647836 0.006015495 -0.002207189 0.005422080 0.003682195 0.001935636 0.045800990 0.009376300 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -693.845055826841 -693.845339655868 -0.000283829027 -693.845339598832 0.000000057037 -693.845530436042 -0.000190837210 -693.845522531399 0.000007904642 -693.845531366703 -0.000008835304 -693.845531544051 -0.000000177347 -693.845531600903 -0.000000056852 -693.845531602101 -0.000000001199 -693.845531602221 -0.000000000120 -693.845531602218 0.000000000003 -693.845531602 11 6.902460814151e+02 -3.784265624911e+03 1.315968231936e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 498073600 MDV= 311566912 LenX= 311566912 LenY= 311528055 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 -18.792751 -18.750550 -10.021962 -9.952164 -9.927324 -9.923839 -9.914961 -9.910964 -9.909790 -9.907999 -9.895038 -9.892643 -9.888788 -9.888422 -9.887736 -9.883153 -0.994920 -0.917832 -0.786060 -0.751108 -0.703510 -0.695836 -0.670059 -0.667462 -0.622289 -0.583076 -0.553263 -0.548470 -0.532238 -0.514027 -0.477114 -0.457421 -0.435792 -0.426091 -0.413066 -0.408231 -0.397264 -0.390644 -0.383667 -0.378259 -0.365549 -0.357753 -0.353003 -0.337949 -0.335335 -0.332884 -0.331632 -0.314630 -0.313139 -0.307308 -0.301031 -0.293681 -0.272645 -0.268653 -0.259296 -0.242852 -0.231167 -0.222862 -0.217555 -0.080538 -0.038748 0.006551 0.057437 0.092710 0.097518 0.101695 0.105163 0.109954 0.112397 0.115136 0.119198 0.131265 0.132914 0.139708 0.147015 0.155589 0.165968 0.169540 0.173107 0.182659 0.185506 0.188139 0.189424 0.194746 0.204954 0.210257 0.212441 0.215686 0.219250 0.228562 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15.959731 15.955914 15.953569 15.955863 15.954111 15.955623 15.954765 15.957088 15.957145 15.958542 15.958526 15.958300 15.955618 2.468555 2.790232 1.500685 1.393563 1.569158 1.570461 1.434333 1.524011 1.520966 1.629936 1.478781 1.393607 1.426497 1.513507 1.285318 1.422198 1.087019 1.372829 1.356658 1.256418 1.285730 1.807054 1.227810 1.082010 1.312154 1.167944 1.309153 1.288647 1.333836 1.299364 1.174850 1.097528 1.419347 1.506428 1.304816 1.552841 1.381158 1.458167 1.452036 2.058344 1.351367 1.197628 2.437082 1.788861 1.416078 1.897958 2.120604 1.269750 1.184718 1.352222 1.375248 1.188033 1.202772 1.144665 1.139952 1.222703 1.140795 1.135662 1.058789 1.267766 1.135853 1.621832 1.391065 1.199666 1.342524 1.382587 1.343709 1.846205 1.341435 1.216826 1.280054 1.355126 1.221905 1.291693 1.258773 1.365513 1.351311 1.441816 1.668322 1.271890 1.258231 1.401484 1.641418 1.427578 1.329256 1.589868 1.464843 1.421745 1.384586 1.948644 1.577219 1.539682 1.773176 1.785099 1.904037 1.630052 1.740950 1.467347 1.924311 2.053846 1.778341 2.073088 1.846517 2.476818 2.672785 2.350110 2.208421 2.261731 2.228163 2.229414 2.211388 2.066833 1.912715 2.134978 2.027898 2.137812 2.033033 2.704933 2.061003 2.818538 2.319512 1.622003 2.033456 2.356968 2.485028 2.377559 2.474413 2.401106 2.940324 2.854547 2.877079 3.042064 2.918226 3.048618 3.008546 2.961198 2.969629 2.954621 2.897426 3.093752 2.961658 2.920980 2.847035 2.608929 2.790853 2.613574 2.635973 2.733133 2.628546 2.780768 2.767436 2.917000 2.845382 2.698623 2.743423 2.892438 2.758661 2.899627 2.835853 3.035312 2.880569 2.952195 5.117961 5.353299 57.410916 57.420440 57.407878 57.405255 57.409629 57.406225 57.412673 57.395374 57.376165 57.374138 57.392850 57.387840 57.393983 57.382177 105.847581 105.839307 6.902460814151D+02 PT5389.400S Mon Jan 8 15:57:02 2018 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 O O 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 -0.272088 -0.220398 0.022422 -0.490041 -0.454156 -0.397336 -0.404249 -0.392541 0.145858 0.132630 0.322767 -0.354885 -0.423980 -0.797006 -0.244493 -0.225370 0.242022 0.247865 0.212426 0.201101 0.218488 0.218137 0.202840 0.202608 0.218065 0.194148 0.205835 0.268933 0.245803 0.262570 0.215920 0.224535 0.236316 0.235254 0.00000 -9.92384 -9.91496 -9.91096 -9.90979 -9.90800 -9.89504 -9.89264 -9.88879 -9.88842 -9.88774 -9.88315 -0.99492 -0.91783 -0.78606 -0.75111 -0.70351 -0.69584 -0.67006 -0.66746 -0.62229 -0.58308 -0.55326 -0.54847 -0.53224 -0.51403 -0.47711 -0.45742 -0.43579 -0.42609 -0.41307 -0.40823 -0.39726 -0.39064 -0.38367 -0.37826 -0.36555 -0.35775 -0.35300 -0.33795 -0.33534 -0.33288 -0.33163 -0.31463 -0.31314 -0.30731 -0.30103 -0.29368 -0.27264 -0.26865 -0.25930 -0.24285 -0.23117 -0.22286 -0.21756 -0.08054 -0.03875 0.00655 0.05744 0.09271 0.09752 0.10170 0.10516 0.10995 0.11240 0.11514 0.11920 0.13127 0.13291 0.13971 0.14701 0.15559 0.16597 0.16954 0.17311 0.18266 0.18551 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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 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 -18.79275 -18.75055 -10.02196 -9.95216 -9.92732 -9.92384 -9.91496 -9.91096 -9.90979 -9.90800 -9.89504 -9.89264 -9.88879 -9.88842 -9.88774 -9.88315 -0.99492 -0.91783 -0.78606 -0.75111 -0.70351 -0.69584 -0.67006 -0.66746 -0.62229 -0.58308 -0.55326 -0.54847 -0.53224 -0.51403 -0.47711 -0.45742 -0.43579 -0.42609 -0.41307 -0.40823 -0.39726 -0.39064 -0.38367 -0.37826 -0.36555 -0.35775 -0.35300 -0.33795 -0.33534 -0.33288 -0.33163 -0.31463 -0.31314 -0.30731 -0.30103 -0.29368 -0.27264 -0.26865 -0.25930 -0.24285 -0.23117 -0.22286 -0.21756 -0.08054 -0.03875 0.00655 0.05744 0.09271 0.09752 0.10170 0.10516 0.10995 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6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13239 0.85928 0.94456 0.92324 0.97802 1.18837 1.24965 0.19045 0.38222 0.47096 1.13252 0.85916 0.97197 0.86780 1.31003 1.04561 1.02401 0.44205 0.21671 0.39306 1.17450 0.81399 0.74587 0.59361 0.69585 0.90977 0.91850 0.00073 0.07746 0.06366 1.17428 0.81421 0.72423 0.63501 0.91522 0.88983 0.86076 0.20763 0.13888 0.08545 1.17428 0.81420 0.72343 0.64377 0.90048 0.86898 0.89732 0.15805 0.08072 0.17198 1.17429 0.81428 0.72279 0.62538 0.90134 0.86321 0.89204 0.15435 0.08631 0.15039 1.17429 0.81428 0.72316 0.62472 0.91359 0.87370 0.86864 0.17999 0.13735 0.08278 1.17431 0.81428 0.72312 0.62467 0.88483 0.90269 0.86428 0.16030 0.15640 0.07934 1.17462 0.81376 0.80208 0.25507 0.86166 0.85269 0.73188 0.06161 0.08065 0.17178 1.17433 0.81384 0.74686 0.51588 0.88805 0.91347 0.80942 -0.05244 -0.11283 0.23670 1.17446 0.81387 0.76048 0.41443 0.91095 0.91532 0.72837 -0.16241 -0.10057 0.18799 1.17440 0.81396 0.75581 0.55838 0.95640 0.91471 0.73264 0.12826 0.06373 0.22920 1.17440 0.81405 0.75400 0.53812 0.92724 0.91808 0.76586 0.16510 0.09515 0.25499 1.17419 0.81429 0.72497 0.72674 0.93567 0.86390 0.93449 0.21679 0.14392 0.24706 1.17440 0.81415 0.75320 0.53006 0.91005 0.94004 0.76191 -0.04475 0.15188 0.24761 1.17444 0.81413 0.75958 0.52006 0.93350 0.92452 0.73706 0.08682 0.03024 0.23752 0.51400 0.24009 0.51302 0.24646 0.51131 0.28922 0.51132 0.29546 0.51273 0.27097 0.51246 0.27702 0.51497 0.28664 0.51520 0.28579 0.51266 0.27953 0.51357 0.29773 0.51522 0.28311 0.51256 0.21734 0.51634 0.24977 0.50516 0.24882 0.51317 0.27861 0.50481 0.24580 0.51562 0.25278 0.51571 0.25434 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 O O 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 -0.319142 -0.262920 0.006057 -0.445494 -0.433200 -0.384384 -0.392523 -0.384202 0.194210 0.066718 0.357109 -0.327497 -0.406989 -0.782019 -0.238532 -0.217873 0.245911 0.240512 0.199474 0.193226 0.216298 0.210522 0.198391 0.199003 0.207816 0.188695 0.201661 0.270106 0.233891 0.246025 0.208219 0.249386 0.231592 0.229954 0.00000 -1.37120291e-01 6.22144386e-01 3.08586817e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3485 1.5813 0.0784 1.6212 -80.4865 -96.0355 -97.4786 1.6842 1.1581 0.3467 10.8471 -4.7019 -6.1451 1.6842 1.1581 0.3467 46.3975 30.1069 -52.5199 18.2719 -3.8023 -13.9272 -7.0373 -5.0438 -15.7296 0.9100 -4278.4188 -1138.7046 -448.3708 155.7112 109.1967 139.3602 -5.5081 64.4624 -14.3987 -893.1980 -877.6679 -266.8773 -0.3694 29.2802 27.3624 0 -693.8455316 8.7E-9 2.56E-5 8.0645223,-3.4957774,-4.5687449,1.2521604,0.8610248,0.2577887 C01 [X(C14H18O2)] -0.1371203 0.6221444 0.0308587 @ -0.000121921 0.000017561 -0.000035920 0.000006245 -0.000021603 -0.000002697 0.000121458 0.000087405 0.000002519 0.000002828 -0.000008772 -0.000012751 0.000040084 -0.000041533 0.000016588 -0.000038532 0.000016618 0.000028446 0.000004867 -0.000032416 -0.000006744 0.000005400 0.000026498 -0.000009810 0.000024704 -0.000000353 0.000049069 -0.000036590 0.000027423 -0.000012391 -0.000007668 0.000003996 0.000022698 0.000007846 0.000000666 -0.000022140 -0.000005983 0.000024816 0.000001420 0.000010195 0.000004493 -0.000036720 -0.000021472 -0.000008785 -0.000012650 0.000021414 -0.000026363 0.000004173 -0.000004828 -0.000005496 -0.000003200 0.000004667 -0.000022062 0.000002082 0.000001346 0.000017224 0.000014585 0.000001894 -0.000011079 0.000025439 0.000011367 -0.000019523 -0.000011034 0.000002950 0.000002664 0.000004769 0.000009296 0.000008242 -0.000000116 0.000006790 -0.000010204 -0.000026562 0.000010937 0.000004645 -0.000017093 -0.000026276 -0.000000716 0.000008763 0.000001576 0.000004372 -0.000015770 -0.000011409 -0.000017122 -0.000000844 -0.000003001 0.000007540 -0.000001094 -0.000021178 -0.000008576 0.000026407 0.000016491 -0.000013434 0.000025734 -0.000009283 -0.000001837 0.000020169 -0.000007147 -0.000001534 -0.000013376 0.000002933 -0.000002752 -0.000011950 200.14859999999993 AuxInfo=1/0/N:14,8,6,7,16,15,13,4,5,12,11,3,10,9,2,1/E:(3,4)(8,9)/CRV:5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.1/rA:34OO1CCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s9;s10;s10;s11;s11;s12;s13s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000226938 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:14,8,6,7,16,15,13,4,5,12,11,3,10,9,2,1/E:(3,4)(8,9)/CRV:5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.1/rA:34OO1CCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s9;s10;s10;s11;s11;s12;s13s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14421.inp" -scrdir="/scratch/" chk=000226938-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000226938 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 16 16 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 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 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 (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| 0.000167 0.000056 0.094541 0.028203 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.448202e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1084.2058267304 196 456 196 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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 0 200.14859999999993 AuxInfo=1/0/N:14,8,6,7,16,15,13,4,5,12,11,3,10,9,2,1/E:(3,4)(8,9)/CRV:5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.1/rA:34OO1CCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s9;s10;s10;s11;s11;s12;s13s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328750 0.000000 1.507602 2.762055 0.000000 2.485081 3.337454 1.542596 0.000000 2.429209 4.158880 1.537010 2.563464 0.000000 3.045588 4.487618 2.564232 1.546664 2.988525 0.000000 3.006557 5.129976 2.564021 2.989973 1.547604 2.552020 0.000000 3.620352 5.471669 2.989045 2.554950 2.556665 1.548027 1.548190 0.000000 1.401557 1.259570 2.477669 3.231351 3.683852 4.027961 4.403569 4.889792 0.000000 2.399294 2.459087 3.797711 4.492104 4.775316 4.950980 5.215083 5.775374 1.495428 0.000000 3.739596 2.986362 5.019292 5.640629 6.099106 6.210896 6.634979 7.150106 2.550127 1.434341 0.000000 2.708019 3.699785 4.212314 4.898310 4.835375 4.946048 4.891548 5.538970 2.515240 1.423501 2.475003 0.000000 4.835859 4.397393 6.231245 6.840521 7.178649 7.207667 7.535085 8.086823 3.826918 2.441495 1.419683 2.804426 0.000000 4.433481 2.820810 5.411285 5.956573 6.661739 6.811177 7.439043 7.868781 3.047461 2.603343 1.517338 3.893117 2.526396 0.000000 4.113077 4.913408 5.615689 6.253965 6.160200 6.169875 6.082833 6.727228 3.818742 2.465331 2.868769 1.406945 2.444401 4.384764 0.000000 4.998576 5.192405 6.491410 7.111783 7.219067 7.204084 7.317034 7.920420 4.330316 2.835427 2.477039 2.434355 1.411144 3.844148 1.413901 0.000000 2.113357 2.376125 1.105454 2.186186 2.200869 3.519750 3.531275 3.991251 2.552717 4.002371 5.018509 4.705925 6.335213 5.125502 6.098395 6.799274 0.000000 2.707358 2.837856 2.175597 1.105151 3.508229 2.203755 3.988456 3.522657 2.965394 4.190291 5.145221 4.815150 6.377370 5.298045 6.121613 6.801444 2.508993 0.000000 3.428291 4.017835 2.151794 1.109800 2.851907 2.184900 3.411106 2.840064 4.138872 5.494172 6.589276 5.964626 7.844911 6.752491 7.336034 8.177820 2.464500 1.778322 0.000000 3.385408 4.753897 2.147369 2.853563 1.109366 3.414614 2.183885 2.844847 4.517527 5.738605 7.003935 5.909813 8.154935 7.410873 7.251587 8.275066 2.476822 3.849057 2.694373 0.000000 2.616787 4.296551 2.170933 3.509361 1.105717 3.982867 2.198716 3.520329 3.749915 4.684664 5.959598 4.698901 6.971489 6.563307 5.950558 6.982503 2.537132 4.326062 3.851810 1.782514 0.000000 2.747987 4.322612 2.857811 2.177422 3.390767 1.107760 2.823267 2.179747 3.637165 4.268705 5.527861 4.092912 6.388649 6.300144 5.221116 6.274358 3.861925 2.509787 3.093557 4.084447 4.201178 0.000000 4.047048 5.185263 3.515366 2.183903 3.994889 1.106829 3.515596 2.194932 4.865513 5.764908 6.928777 5.802720 7.909849 7.442565 6.960267 7.936307 4.348186 2.546197 2.499528 4.245610 5.033585 1.780581 0.000000 3.997002 6.118801 3.513577 3.993936 2.185160 3.515326 1.106916 2.194749 5.393358 6.151225 7.572070 5.725270 8.416948 8.407868 6.830647 8.113342 4.362026 5.036327 4.237612 2.495294 2.544370 3.834955 4.362546 0.000000 2.708033 5.013119 2.861963 3.398001 2.177351 2.825660 1.107623 2.179912 4.067900 4.587153 6.020837 4.028000 6.772370 7.001566 5.116997 6.411388 3.877083 4.216270 4.086612 3.091737 2.498286 2.645208 3.835814 1.780520 0.000000 4.352921 5.976834 3.380746 2.832018 2.836735 2.183234 2.183918 1.110434 5.580981 6.625762 7.970675 6.520948 8.995820 8.552557 7.758834 8.918110 4.202472 3.849711 2.665729 2.674697 3.854214 3.093941 2.509680 2.508588 3.094269 0.000000 4.392730 6.348368 4.002309 3.515321 3.516467 2.191669 2.191286 1.107135 5.652048 6.344007 7.724247 5.898529 8.525981 8.569560 6.941562 8.201802 5.045889 4.368018 3.846723 3.850935 4.363227 2.505142 2.536029 2.536610 2.503173 1.779984 0.000000 2.287693 3.947026 3.691634 4.382165 4.065052 4.231022 3.910878 4.616434 2.688730 2.166847 3.453685 1.092781 3.897033 4.766301 2.176439 3.431166 4.381266 4.523346 5.432262 5.166501 3.983358 3.400972 5.152987 4.703124 2.981008 5.628263 4.921774 0.000000 5.827862 5.085936 7.168620 7.748104 8.176105 8.186101 8.597602 9.125659 4.712124 3.433679 2.168028 3.900646 1.096233 2.694489 3.434787 2.171206 7.175935 7.199879 8.719665 9.119667 7.954402 7.384250 8.842236 9.487931 7.857471 10.012858 9.581722 4.993263 0.000000 4.349663 2.569980 5.157696 5.891656 6.343325 6.917811 7.310288 7.862417 3.011896 2.925609 2.181246 4.265255 3.281471 1.103973 4.916661 4.517048 4.684723 5.331896 6.580766 7.006067 6.145657 6.542647 7.620504 8.222869 6.975272 8.458268 8.659070 5.019235 3.489714 0.000000 5.501887 3.909400 6.513675 7.038838 7.745854 7.858375 8.500860 8.935702 4.130053 3.497819 2.163571 4.637606 2.588763 1.103883 4.846281 3.999660 6.213669 6.341987 7.832451 8.503015 7.605811 7.300078 8.456617 9.459965 8.015483 9.640048 9.603004 5.606218 2.284360 1.796474 0.000000 4.416824 2.555957 5.217110 5.497623 6.609875 6.392970 7.372633 7.595219 3.041023 2.942513 2.179992 4.276880 3.265311 1.103821 4.915539 4.504310 4.928769 4.691027 6.240488 7.285123 6.688064 5.948035 6.893972 8.401302 7.029269 8.220390 8.310155 5.038362 3.463783 1.754767 1.797259 0.000000 4.727666 5.854363 6.185512 6.796689 6.521620 6.493768 6.214122 6.877842 4.689253 3.456094 3.963946 2.174552 3.440512 5.479854 1.095182 2.184133 6.788064 6.780590 7.878943 7.630429 6.298424 5.504931 7.273481 6.846293 5.161698 7.950417 6.934786 2.513243 4.343374 5.993714 5.917383 5.992448 0.000000 6.063212 6.271150 7.563067 8.165531 8.235817 8.177157 8.254557 8.860316 5.426264 3.931322 3.462218 3.431367 2.175567 4.701956 2.182632 1.095953 7.888804 7.853456 9.241625 9.306022 7.968774 7.205582 8.880634 9.004804 7.299140 9.885614 9.063912 4.344464 2.495988 5.405446 4.654975 5.386841 2.522732 0.000000 C14H18O2 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 0 200.14859999999993 AuxInfo=1/0/N:14,8,6,7,16,15,13,4,5,12,11,3,10,9,2,1/E:(3,4)(8,9)/CRV:5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.1/rA:34OO1CCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s9;s10;s10;s11;s11;s12;s13s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0372771 0.2885736 0.2503155 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= 8778 NPrTT= 44346 LenC2= 8001 LenP2D= 26335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.38D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 194 194 194 194 194 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -693.497340229575 -693.494379357008 0.002960872567 -693.704718386889 -0.210339029881 -692.900632686475 0.804085700414 -693.768859458364 -0.868226771889 -693.843378858865 -0.074519400501 -693.845293093672 -0.001914234807 -693.845458579262 -0.000165485590 -693.845484332639 -0.000025753377 -693.845486687131 -0.000002354492 -693.845525458955 -0.000038771824 -693.845525827925 -0.000000368970 -693.845525645448 0.000000182477 -693.845525941648 -0.000000296200 -693.845525965535 -0.000000023887 -693.845525966041 -0.000000000506 -693.845525966107 -0.000000000066 -693.845525966111 -0.000000000004 -693.845525966 18 6.902461731426e+02 -3.784265891852e+03 1.315968366013e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 402653184 MDV= 216146168 LenX= 216146168 LenY= 216107311 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203039. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.08D-15 1.00D-09 XBig12= 3.08D+02 8.75D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.08D-15 1.00D-09 XBig12= 1.41D+02 3.26D+00. 102 vectors produced by pass 2 Test12= 8.08D-15 1.00D-09 XBig12= 6.49D-01 7.18D-02. 102 vectors produced by pass 3 Test12= 8.08D-15 1.00D-09 XBig12= 2.32D-04 1.03D-03. 56 vectors produced by pass 4 Test12= 8.08D-15 1.00D-09 XBig12= 1.50D-08 1.72D-05. 4 vectors produced by pass 5 Test12= 8.08D-15 1.00D-09 XBig12= 1.61D-12 1.59D-07. 2 vectors produced by pass 6 Test12= 8.08D-15 1.00D-09 XBig12= 5.85D-16 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 4.86D-15 Solved reduced A of dimension 470 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.813 5.516 164.053 6.584 -0.295 100.741 321.735 13.388 333.784 18.127 -1.509 155.990 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1974.600S Mon Jan 8 16:05:34 2018 -18.79276 -18.75055 -10.02196 -9.95216 -9.92732 -9.92383 -9.91496 -9.91096 -9.90979 -9.90800 -9.89504 -9.89264 -9.88878 -9.88842 -9.88773 -9.88315 -0.99492 -0.91783 -0.78605 -0.75111 -0.70351 -0.69584 -0.67006 -0.66746 -0.62229 -0.58308 -0.55326 -0.54847 -0.53224 -0.51403 -0.47711 -0.45742 -0.43579 -0.42609 -0.41307 -0.40823 -0.39726 -0.39064 -0.38367 -0.37826 -0.36555 -0.35775 -0.35300 -0.33795 -0.33533 -0.33288 -0.33163 -0.31463 -0.31314 -0.30731 -0.30103 -0.29368 -0.27264 -0.26865 -0.25929 -0.24285 -0.23117 -0.22286 -0.21755 -0.08054 -0.03874 0.00655 0.05743 0.09271 0.09752 0.10169 0.10516 0.10995 0.11240 0.11514 0.11919 0.13126 0.13291 0.13971 0.14702 0.15559 0.16597 0.16954 0.17311 0.18266 0.18551 0.18814 0.18943 0.19475 0.20495 0.21026 0.21244 0.21569 0.21925 0.22857 0.23408 0.23577 0.25113 0.25784 0.27133 0.27833 0.28110 0.28609 0.28966 0.29917 0.30445 0.30881 0.32235 0.32967 0.33474 0.34154 0.34935 0.35934 0.36311 0.36723 0.37453 0.38216 0.39431 0.39760 0.40222 0.40676 0.41682 0.42119 0.43207 0.43722 0.44284 0.45896 0.46776 0.47000 0.48162 0.48981 0.50013 0.50975 0.52535 0.54496 0.56344 0.56668 0.60645 0.61279 0.61561 0.63417 0.68740 0.70010 0.71543 0.73376 0.74903 0.75925 0.79827 0.83696 0.85861 0.87276 0.89099 0.90243 0.92610 0.94546 0.96407 0.96971 0.97830 1.00284 1.01509 1.03265 1.03971 1.06569 1.08009 1.10202 1.10971 1.11515 1.11830 1.13796 1.14815 1.17274 1.18273 1.19152 1.20250 1.22857 1.24959 1.29706 1.31290 1.34136 1.35572 1.40201 1.42836 1.48111 1.73021 1.81378 22.28668 22.45961 22.50322 22.57064 22.58359 22.59679 22.60876 22.64124 22.65575 22.67095 22.67823 22.68195 22.69707 22.78158 41.54553 41.58027 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 O O 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 -0.319124 -0.262915 0.005940 -0.445563 -0.433108 -0.384188 -0.392544 -0.384165 0.194158 0.066868 0.357103 -0.327573 -0.406963 -0.782034 -0.238575 -0.217871 0.245935 0.240504 0.199486 0.193221 0.216306 0.210488 0.198353 0.198987 0.207828 0.188665 0.201630 0.270103 0.233870 0.246030 0.208212 0.249388 0.231600 0.229952 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C C C C C C C C C C C -0.319124 -0.262915 0.251875 -0.005572 -0.023582 0.024653 0.014271 0.006129 0.194158 0.066868 0.357103 -0.057471 -0.173094 -0.078405 -0.006975 0.012080 0.00000 -1.80644829e-01 6.11465300e-01 1.25998241e-02 1.99813438e+02 5.51577771e+00 1.64053042e+02 6.58415802e+00 -2.95322176e-01 1.00740906e+02 -7.2901 -1.1858 -0.0007 0.0002 0.0004 5.7201 21.7889 39.7650 56.0774 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 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 19.7787 39.5400 55.8924 70.9649 129.8962 145.0593 181.8226 198.2824 216.1031 236.6342 279.8919 313.9668 361.5570 381.8028 389.2576 430.7580 459.6686 469.5038 476.8020 494.5573 550.5432 636.9647 654.7964 681.8134 736.8526 753.6014 770.8122 789.7320 797.9768 803.4031 833.9079 865.1218 873.0773 882.9203 895.7404 922.8560 969.7010 995.4437 1000.1561 1010.9245 1028.2325 1044.4781 1048.6434 1050.3426 1053.5322 1085.9982 1116.9591 1120.1570 1136.0953 1164.5985 1176.7882 1208.3789 1226.2192 1234.9601 1258.4352 1269.8220 1282.6452 1316.9043 1322.2671 1332.2773 1338.2296 1350.6198 1359.3760 1362.5427 1374.2319 1404.8819 1424.5638 1447.1319 1454.5500 1458.4470 1460.4903 1467.3663 1468.5767 1475.5406 1477.1764 1573.5580 1600.2430 1616.8524 2961.2356 2975.7323 2980.2535 2984.0664 2984.2631 2991.6418 3028.0823 3034.8954 3038.4088 3045.8386 3050.3133 3055.9724 3078.3585 3090.2449 3124.5508 3139.8656 3157.3833 3180.9743 3.5460 3.9842 6.2808 3.6255 3.8473 3.7094 1.1244 2.1908 3.0137 3.1337 4.3591 2.3567 2.7376 3.2952 2.7724 3.2549 2.5830 3.4583 2.2771 3.3696 5.8372 3.0221 5.7441 4.6507 1.8011 5.1055 1.5286 2.0424 2.7117 3.7564 3.8940 2.2321 1.8630 1.3056 2.9330 1.3966 1.3842 1.5754 1.3402 2.8232 6.8042 1.5803 1.4865 2.1781 1.5725 1.6276 1.0327 2.0773 1.6665 1.7292 1.0637 3.0061 2.9351 1.3015 1.2420 1.2370 1.4623 1.7482 1.4550 1.3980 1.4492 1.4543 1.4755 1.4291 5.4615 1.2890 1.8826 1.0872 1.0484 1.0882 1.0863 1.2443 1.0841 1.1012 2.3579 7.1701 7.3546 7.4504 1.0634 1.0644 1.0623 1.0642 1.0607 1.0365 1.0949 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