Gaussian 09 GINC-KIMIK2035 CBGUSER 000145370 EM64L-G09RevD.01 21-Jul-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 148.1171 0 1 AuxInfo=1/0/N:12,7,8,9,4,5,6,10,2,3,11,1/CRV:10.3,11.3/rA:30OCC3CCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s5;s9;s1s3s10;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12896.inp" -scrdir="/scratch/" chk=000145370.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 000145370 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 16 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 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 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 (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 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 12 11 12 3 4 5 13 6 11 7 14 15 9 16 17 8 18 19 8 20 21 22 23 10 24 25 11 26 27 28 29 30 1.3818 1.4142 1.5211 1.5398 1.5403 1.0995 1.512 1.3475 1.5266 1.0983 1.0968 1.522 1.0967 1.098 1.5268 1.0955 1.0974 1.5257 1.0958 1.0968 1.0974 1.096 1.5274 1.0974 1.0958 1.5044 1.0964 1.0968 1.0949 1.0964 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 3 3 3 4 4 5 2 2 6 2 2 2 7 7 14 2 2 2 9 9 16 3 3 3 8 8 18 4 4 4 8 8 20 6 6 6 7 7 22 5 5 5 10 10 24 9 9 9 11 11 26 1 1 3 1 1 1 28 28 29 1 2 2 2 2 2 2 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 12 4 5 13 5 13 13 6 11 11 7 14 15 14 15 15 9 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 3 10 10 28 29 30 29 30 30 110.7806 111.409 113.5071 106.65 109.1528 108.1362 107.7624 114.9652 122.0733 122.9394 112.414 109.9564 109.7232 108.673 109.199 106.7047 111.4493 109.5877 110.4376 109.7862 108.8361 106.6226 111.8463 112.0299 108.3284 108.6566 109.2825 106.5312 111.002 109.6491 109.6417 109.6826 109.7271 107.0543 111.3932 109.7168 109.5604 109.5696 109.5369 106.9602 110.4549 109.6397 110.1297 109.8886 109.7074 106.9557 112.857 108.5395 108.7284 109.9706 109.2437 107.3437 121.2772 115.4485 123.2391 111.2665 111.9638 107.8964 110.4865 107.3794 107.6355 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 4 4 5 5 13 13 3 3 3 5 5 5 13 13 13 3 3 3 4 4 4 13 13 13 2 2 2 11 11 11 2 2 6 6 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 24 24 24 25 25 25 9 9 26 26 27 27 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 9 9 9 9 9 10 10 10 10 10 10 11 11 12 12 12 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 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 3 10 28 29 30 6 11 6 11 6 11 7 14 15 7 14 15 7 14 15 9 16 17 9 16 17 9 16 17 8 18 19 8 18 19 1 10 1 10 8 20 21 8 20 21 8 20 21 10 24 25 10 24 25 10 24 25 7 22 23 7 22 23 7 22 23 6 22 23 6 22 23 6 22 23 11 26 27 11 26 27 11 26 27 1 3 1 3 1 3 120.0017 -62.0881 75.9453 -48.2433 -166.5057 -48.5319 133.132 -172.2313 9.4326 69.2583 -109.0778 50.5912 -70.6219 172.3108 176.7271 55.514 -61.5533 -66.2985 172.4884 55.4211 -40.4024 -162.1277 80.702 -165.3236 72.951 -44.2193 77.4652 -44.2601 -161.4304 50.4385 172.7154 -70.0655 -131.2415 -8.9646 108.2545 -179.4235 2.8328 2.3739 -175.3698 -55.3956 -176.7384 65.998 66.5492 -54.7936 -172.0572 -177.4132 61.2441 -56.0195 59.565 -61.6747 -179.1002 -178.8248 59.9355 -57.49 -62.4693 176.2909 58.8655 -53.6746 67.8283 -175.0304 -177.8609 -56.358 60.7834 66.2717 -172.2254 -55.0841 56.5992 -64.9892 177.9687 177.9223 56.3339 -60.7082 -64.7443 173.6672 56.6252 -46.9432 -169.1039 74.4281 74.1486 -48.0121 -164.48 -168.5282 69.3112 -47.1568 -161.4685 16.3959 -40.1155 137.7489 77.4525 -104.683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5681 LenP2D= 19734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 9.59D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00471 0.00489 0.00587 0.00664 0.00684 0.01073 0.01198 0.01717 0.01833 0.02267 0.02589 0.03029 0.03222 0.03903 0.03952 0.04295 0.04378 0.04646 0.04872 0.04990 0.05135 0.05477 0.05642 0.05993 0.06016 0.06153 0.07019 0.07557 0.07964 0.08035 0.08086 0.08172 0.08302 0.08613 0.09232 0.09405 0.10039 0.10147 0.10718 0.11162 0.12040 0.12068 0.14661 0.15514 0.16039 0.16121 0.16292 0.17867 0.18641 0.21034 0.21726 0.24303 0.25317 0.27024 0.27557 0.28328 0.28797 0.28960 0.29220 0.29575 0.30102 0.30904 0.31594 0.33764 0.33866 0.33901 0.33972 0.33975 0.33981 0.34024 0.34039 0.34051 0.34081 0.34082 0.34123 0.34140 0.34157 0.34174 0.34220 0.34315 0.36043 0.42453 0.48069 0.54102 RFO step: Lambda=-7.39680433D-07. 1 2 3 0.00097445 0.00000113 0.00000000 0.00000097 0.00000040 0.00000040 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.70318 2.77565 2.89239 2.94351 2.92444 2.10794 2.87230 2.57929 2.91874 2.09781 2.09500 2.91428 2.09263 2.09757 2.93127 2.08404 2.10222 2.92087 2.09298 2.09811 2.09581 2.09303 2.92219 2.09375 2.09160 2.87401 2.09534 2.09834 2.09301 2.09476 2.08105 2.02173 1.92678 1.97022 1.87581 1.93256 1.86269 1.89133 2.02381 2.12275 2.13541 1.96413 1.89404 1.90372 1.90258 1.92945 1.86706 1.94816 1.91195 1.90409 1.93201 1.90122 1.86428 1.95897 1.91645 1.89827 1.93855 1.88473 1.86369 1.93069 1.92150 1.91016 1.92873 1.90692 1.86456 1.93699 1.90768 1.91564 1.90517 1.92794 1.86906 1.92315 1.90984 1.93398 1.90523 1.91884 1.87189 1.93489 1.91586 1.91114 1.90048 1.93873 1.86124 2.06463 2.03755 2.17607 1.95699 1.94057 1.84012 1.90696 1.90420 1.91359 2.40365 -0.83954 1.07379 -1.06686 -3.13940 -0.84920 2.34409 -3.02263 0.17066 1.17602 -1.91389 0.90458 -1.20249 3.05249 3.09942 0.99235 -1.03586 -1.12881 3.04731 1.01910 -0.72314 -2.86928 1.37883 -2.89341 1.24364 -0.79144 1.35241 -0.79373 -2.82880 0.86785 3.03314 -1.21648 -2.32584 -0.16055 1.87301 3.07316 0.04193 -0.01341 -3.04464 -0.99564 -3.13241 1.10635 1.10652 -1.03026 -3.07468 -3.12908 1.01733 -1.02710 1.07840 -1.01658 -3.07717 -3.07012 1.11808 -0.94251 -1.02526 -3.12024 1.10236 -0.91330 1.18888 -3.04930 -3.06625 -0.96407 1.08094 1.17893 -3.00208 -0.95707 0.98361 -1.12005 3.11246 3.11615 1.01249 -1.03819 -1.12031 3.05922 1.00854 -0.83847 -2.93881 1.30668 1.25929 -0.84104 -2.87874 -2.97503 1.20782 -0.82988 -2.73138 0.30140 -0.62193 2.41085 1.42269 -1.82771 -0.00027 -0.00037 -0.00005 0.00004 0.00004 0.00006 0.00007 0.00009 0.00004 0.00003 0.00004 0.00001 0.00004 0.00002 0.00006 0.00001 0.00007 0.00003 0.00004 0.00002 0.00004 0.00003 0.00002 0.00003 0.00003 0.00004 0.00005 0.00007 0.00011 0.00009 0.00002 0.00021 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00004 0.00004 -0.00002 0.00000 -0.00003 0.00007 -0.00007 0.00001 0.00004 0.00006 -0.00001 -0.00010 0.00001 0.00000 -0.00003 -0.00002 -0.00003 0.00003 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00003 -0.00001 -0.00093 -0.00121 -0.00018 -0.00001 0.00042 0.00014 0.00016 0.00000 0.00014 0.00008 0.00021 0.00004 0.00018 0.00009 0.00009 0.00015 0.00020 0.00009 0.00013 0.00011 0.00019 0.00015 0.00012 0.00012 0.00020 0.00008 0.00016 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-0.00157 -0.00139 -0.00158 -0.00148 -0.00023 -0.00018 -0.00032 -0.00044 -0.00040 -0.00053 -0.00052 -0.00047 -0.00061 -0.00051 -0.00045 -0.00047 -0.00103 -0.00097 -0.00099 -0.00085 -0.00079 -0.00081 0.00069 0.00075 0.00104 0.00091 0.00098 0.00126 0.00065 0.00071 0.00100 -0.00029 0.00026 -0.00017 0.00038 -0.00075 -0.00020 -0.00013 -0.00034 -0.00009 0.00012 -0.00019 0.00005 0.00014 0.00012 -0.00001 0.00001 -0.00007 -0.00006 -0.00005 -0.00005 0.00004 -0.00012 0.00003 -0.00001 0.00001 -0.00009 -0.00007 -0.00005 -0.00010 -0.00003 -0.00007 0.00011 0.00003 -0.00003 0.00006 0.00009 -0.00017 0.00077 0.00011 -0.00009 0.00000 0.00004 -0.00009 0.00003 0.00013 -0.00005 -0.00006 -0.00004 -0.00016 0.00015 -0.00011 0.00012 0.00003 0.00010 0.00001 -0.00036 0.00010 0.00001 0.00013 0.00007 -0.00016 0.00010 0.00022 -0.00025 0.00002 -0.00005 0.00005 0.00000 0.00015 -0.00020 0.00004 -0.00010 0.00012 0.00001 -0.00016 0.00008 0.00006 -0.00003 0.00002 -0.00013 0.00004 0.00007 0.00003 -0.00023 0.00013 0.00027 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0.00024 0.00007 0.00014 0.00002 0.00012 0.00009 0.00003 0.00010 0.00012 0.00019 0.00019 0.00025 0.00037 0.00035 0.00008 0.00142 0.00027 0.00007 -0.00017 -0.00011 -0.00001 -0.00007 -0.00014 0.00021 -0.00009 0.00028 -0.00011 -0.00007 -0.00014 0.00002 0.00001 0.00018 -0.00019 -0.00034 -0.00009 0.00026 0.00018 0.00014 -0.00012 -0.00021 0.00037 -0.00019 -0.00002 -0.00004 -0.00030 0.00015 0.00003 0.00005 0.00013 -0.00005 0.00000 -0.00002 -0.00009 0.00014 0.00002 0.00035 0.00004 -0.00016 0.00000 -0.00020 -0.00004 0.00011 0.00020 0.00043 -0.00037 0.00001 -0.00041 0.00045 -0.00024 -0.00012 0.00044 0.00052 0.00034 -0.00103 -0.00009 -0.00015 -0.00235 -0.00144 -0.00067 -0.00004 -0.00033 0.00046 0.00086 0.00035 0.00075 0.00051 0.00090 -0.00051 -0.00044 -0.00035 -0.00031 -0.00023 -0.00015 -0.00045 -0.00038 -0.00029 0.00027 0.00040 0.00048 -0.00005 0.00007 0.00016 0.00006 0.00018 0.00027 -0.00002 0.00047 0.00026 -0.00042 0.00008 -0.00013 -0.00021 -0.00120 0.00021 -0.00077 0.00049 0.00069 0.00062 0.00043 0.00063 0.00056 0.00038 0.00057 0.00051 -0.00087 -0.00111 -0.00099 -0.00105 -0.00129 -0.00116 -0.00073 -0.00097 -0.00085 -0.00023 -0.00036 -0.00035 -0.00045 -0.00059 -0.00058 -0.00052 -0.00066 -0.00065 -0.00015 -0.00006 -0.00011 -0.00053 -0.00045 -0.00050 -0.00034 -0.00025 -0.00030 0.00049 0.00075 0.00087 0.00075 0.00101 0.00113 0.00059 0.00085 0.00097 -0.00053 0.00047 -0.00045 0.00055 -0.00117 -0.00016 2.70212 2.77410 2.89213 2.94361 2.92466 2.10813 2.87260 2.57942 2.91887 2.09790 2.09515 2.91426 2.09277 2.09760 2.93139 2.08408 2.10246 2.92094 2.09312 2.09813 2.09593 2.09312 2.92222 2.09385 2.09173 2.87421 2.09553 2.09859 2.09338 2.09511 2.08113 2.02315 1.92705 1.97029 1.87564 1.93245 1.86269 1.89126 2.02367 2.12296 2.13532 1.96441 1.89393 1.90365 1.90244 1.92947 1.86708 1.94835 1.91176 1.90375 1.93192 1.90147 1.86446 1.95911 1.91633 1.89806 1.93892 1.88454 1.86367 1.93065 1.92120 1.91031 1.92876 1.90697 1.86469 1.93694 1.90768 1.91562 1.90508 1.92807 1.86908 1.92351 1.90988 1.93382 1.90523 1.91865 1.87186 1.93500 1.91606 1.91158 1.90011 1.93874 1.86083 2.06507 2.03731 2.17595 1.95743 1.94110 1.84045 1.90592 1.90411 1.91344 2.40130 -0.84098 1.07312 -1.06689 -3.13973 -0.84873 2.34495 -3.02227 0.17141 1.17652 -1.91298 0.90406 -1.20293 3.05213 3.09911 0.99212 -1.03601 -1.12926 3.04693 1.01881 -0.72287 -2.86889 1.37931 -2.89346 1.24371 -0.79128 1.35247 -0.79354 -2.82853 0.86782 3.03361 -1.21622 -2.32626 -0.16047 1.87288 3.07295 0.04074 -0.01320 -3.04541 -0.99515 -3.13173 1.10697 1.10695 -1.02963 -3.07412 -3.12871 1.01790 -1.02659 1.07753 -1.01769 -3.07816 -3.07117 1.11679 -0.94367 -1.02599 -3.12121 1.10151 -0.91352 1.18851 -3.04965 -3.06670 -0.96466 1.08036 1.17841 -3.00274 -0.95772 0.98347 -1.12011 3.11235 3.11562 1.01204 -1.03869 -1.12064 3.05896 1.00824 -0.83798 -2.93805 1.30755 1.26004 -0.84003 -2.87761 -2.97444 1.20867 -0.82891 -2.73191 0.30187 -0.62238 2.41141 1.42152 -1.82788 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000368 0.000045 0.005083 0.000975 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.140836e-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 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 12 11 12 3 4 5 13 6 11 7 14 15 9 16 17 8 18 19 8 20 21 22 23 10 24 25 11 26 27 28 29 30 1.4305 1.4688 1.5306 1.5576 1.5475 1.1155 1.52 1.3649 1.5445 1.1101 1.1086 1.5422 1.1074 1.11 1.5512 1.1028 1.1124 1.5457 1.1076 1.1103 1.1091 1.1076 1.5464 1.108 1.1068 1.5209 1.1088 1.1104 1.1076 1.1085 1.1012 -DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 11 3 3 3 4 4 5 2 2 6 2 2 2 7 7 14 2 2 2 9 9 16 3 3 3 8 8 18 4 4 4 8 8 20 6 6 6 7 7 22 5 5 5 10 10 24 9 9 9 11 11 26 1 1 3 1 1 1 28 28 29 1 2 2 2 2 2 2 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 12 4 5 13 5 13 13 6 11 11 7 14 15 14 15 15 9 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 3 10 10 28 29 30 29 30 30 115.8366 110.3962 112.8855 107.4761 110.7276 106.7245 108.3652 115.9558 121.6249 122.3499 112.5362 108.5205 109.0753 109.01 110.5495 106.9749 111.6215 109.5464 109.0965 110.6959 108.9316 106.8156 112.2406 109.8046 108.7626 111.0706 107.9873 106.7814 110.6204 110.0938 109.4443 110.5084 109.2584 106.8316 110.9814 109.3019 109.758 109.158 110.4626 107.0891 110.1886 109.4258 110.8091 109.1617 109.9415 107.2516 110.8608 109.7707 109.5005 108.8896 111.081 106.6412 118.2943 116.7432 124.6795 112.1272 111.1867 105.4309 109.2605 109.1023 109.6407 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 12 12 11 11 11 4 4 5 5 13 13 3 3 3 5 5 5 13 13 13 3 3 3 4 4 4 13 13 13 2 2 2 11 11 11 2 2 6 6 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 24 24 24 25 25 25 9 9 26 26 27 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 9 9 9 9 9 10 10 10 10 10 11 11 12 12 12 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 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 3 10 28 29 30 6 11 6 11 6 11 7 14 15 7 14 15 7 14 15 9 16 17 9 16 17 9 16 17 8 18 19 8 18 19 1 10 1 10 8 20 21 8 20 21 8 20 21 10 24 25 10 24 25 10 24 25 7 22 23 7 22 23 7 22 23 6 22 23 6 22 23 6 22 23 11 26 27 11 26 27 11 26 27 1 3 1 3 1 137.7188 -48.1023 61.5238 -61.1264 -179.8743 -48.6554 134.3062 -173.1837 9.7778 67.3808 -109.6576 51.8284 -68.8976 174.8946 177.5834 56.8575 -59.3503 -64.6763 174.5977 58.3899 -41.4329 -164.3977 79.0011 -165.78 71.2552 -45.346 77.4876 -45.4773 -162.0784 49.724 173.7861 -69.6994 -133.2611 -9.199 107.3155 176.0793 2.4027 -0.7685 -174.4451 -57.0459 -179.474 63.3889 63.3987 -59.0294 -176.1665 -179.2833 58.2886 -58.8485 61.7876 -58.2459 -176.309 -175.9052 64.0613 -54.0018 -58.7429 -178.7764 63.1605 -52.328 68.1176 -174.712 -175.6829 -55.2372 61.9331 67.5479 -172.0064 -54.8361 56.3568 -64.1741 178.3307 178.5423 58.0114 -59.4838 -64.1889 175.2802 57.785 -48.0408 -168.3812 74.8673 72.1521 -48.1882 -164.9398 -170.4567 69.2029 -47.5486 -156.4966 17.2689 -35.6337 138.1318 81.5144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 AuxInfo=1/0/N:12,7,8,9,4,5,6,10,2,3,11,1/CRV:10.3,11.3/rA:30OCC3CCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s5;s9;s1s3s10;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.788448 0.000000 2.378776 1.521101 0.000000 4.792310 1.539774 2.528741 0.000000 4.246986 1.540334 2.560360 2.509946 0.000000 2.888804 2.557568 1.511961 2.955831 3.924749 0.000000 5.070902 2.548352 2.937093 1.526629 3.887383 2.521523 0.000000 4.108216 2.971618 2.516977 2.515497 4.367269 1.526797 1.525655 0.000000 3.756651 2.530546 2.872702 3.857420 1.521992 4.360807 5.056482 5.213085 0.000000 2.441199 2.980632 2.510246 4.255631 2.504847 3.916858 5.214395 4.927205 1.527406 0.000000 1.381847 2.511201 1.347465 3.664604 2.871417 2.513419 4.236226 3.648553 2.526156 1.504440 0.000000 1.414247 4.635575 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 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 29 H 1S 2S 30 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|14 H 1S|2S|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|29 H 1S|2S|30 H 1S|2S 1.13222 0.85950 0.93581 0.89936 1.22753 1.14188 1.10430 0.33920 0.31326 0.29941 1.17427 0.81403 0.72277 0.57725 0.87723 0.86821 0.89796 0.05676 0.02972 0.13652 1.17434 0.81389 0.74208 0.41765 0.91158 0.88681 0.79628 -0.12760 -0.15451 0.21426 1.17427 0.81416 0.72510 0.61380 0.87886 0.89898 0.89499 0.12325 0.14179 0.17954 1.17425 0.81419 0.72316 0.62508 0.87587 0.89678 0.90541 0.07294 0.18757 0.18279 1.17420 0.81417 0.72157 0.66028 0.89494 0.90764 0.89884 0.15573 0.18138 0.18073 1.17425 0.81422 0.72378 0.61313 0.89436 0.86672 0.91723 0.15667 0.05746 0.20456 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-14.4893 13.4426 0.0863 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 0 148.1171 AuxInfo=1/0/N:12,7,8,9,4,5,6,10,2,3,11,1/CRV:10.3,11.3/rA:30OCC3CCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s5;s9;s1s3s10;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.828512 0.000000 2.400023 1.530589 0.000000 4.842962 1.557637 2.535882 0.000000 4.298491 1.547545 2.565131 2.554880 0.000000 2.856413 2.586393 1.519958 2.977178 3.949270 0.000000 5.112520 2.579914 2.960111 1.544532 3.941008 2.551885 0.000000 4.140304 3.018640 2.549730 2.540895 4.427004 1.551159 1.545658 0.000000 3.804972 2.555772 2.891733 3.916657 1.542172 4.383888 5.117796 5.280588 0.000000 2.513404 3.033754 2.556994 4.327277 2.532890 3.958923 5.299533 5.014994 1.546359 0.000000 1.430464 2.529137 1.364904 3.692151 2.868678 2.528521 4.282670 3.702835 2.525707 1.520863 0.000000 1.468809 4.910550 3.595561 5.807995 5.084908 4.115091 6.191293 5.170580 4.482801 2.963783 2.456614 0.000000 4.354629 1.115474 2.147658 2.161137 2.174158 2.878604 2.824278 3.421888 2.933567 3.642449 3.158754 5.597642 0.000000 4.840832 2.181076 2.837315 1.110112 2.752932 3.369574 2.175990 2.799894 4.096772 4.296886 3.746551 5.557428 3.076812 0.000000 5.832344 2.187232 3.488456 1.108627 2.781344 3.990473 2.194705 3.509156 4.269523 4.994301 4.589928 6.795688 2.467294 1.783259 0.000000 5.353656 2.183549 3.496935 2.886487 1.107374 4.756648 4.308696 5.097546 2.193546 3.502265 3.925857 6.176124 2.410614 3.234320 2.670123 0.000000 4.494735 2.179661 2.967128 2.671314 1.109984 4.306792 4.134986 4.559564 2.172810 2.749788 3.139001 5.018672 3.074304 2.405212 2.939642 1.780315 0.000000 2.371209 3.518702 2.159253 3.964405 4.715583 1.102827 3.515555 2.202805 4.911666 4.153059 2.632347 3.515646 3.876116 4.168521 5.021659 5.627447 4.978686 0.000000 3.460631 2.913459 2.153031 3.422315 4.345876 1.112446 2.833601 2.170108 4.705486 4.486107 3.156633 4.854841 2.763189 4.082445 4.264165 4.996999 4.924086 1.778255 0.000000 6.048797 3.536263 3.981716 2.188078 4.738694 3.517560 1.107559 2.194370 6.035558 6.233745 5.254925 7.020546 3.820692 2.507718 2.525838 5.005528 4.765712 4.367564 3.835365 0.000000 5.516743 2.849963 3.332413 2.181742 4.277846 2.821653 1.110274 2.180323 5.364033 5.701527 4.696780 6.749253 2.640408 3.093448 2.520788 4.489531 4.714779 3.841630 2.649989 1.780881 0.000000 4.130603 3.417434 2.862259 2.808510 4.590943 2.184806 2.178114 1.109053 5.456474 5.017989 3.770418 4.881363 4.092315 2.610281 3.818169 5.353166 4.458688 2.506387 3.085775 2.510258 3.092601 0.000000 4.808972 4.026103 3.498677 3.507132 5.488418 2.189610 2.193805 1.107584 6.299298 5.992389 4.598814 5.843040 4.252719 3.813580 4.360379 6.113182 5.662584 2.555021 2.466685 2.538947 2.510273 1.782884 0.000000 4.017704 2.781031 3.102054 4.278334 2.177714 4.439572 5.306459 5.491134 1.107964 2.177968 2.865956 4.911340 2.730837 4.704973 4.576983 2.552898 3.089385 4.996472 4.498244 6.302037 5.328409 5.866298 6.416409 0.000000 4.663610 3.519807 3.961077 4.735070 2.194573 5.468333 6.057158 6.300705 1.106828 2.187185 3.478082 5.105154 3.886974 4.803443 4.936407 2.509454 2.541899 5.967403 5.811462 6.906328 6.330344 6.398209 7.344743 1.783264 0.000000 2.631013 3.957369 3.342287 5.343944 3.487532 4.596442 6.221746 5.829604 2.186465 1.108805 2.152757 2.929228 4.379905 5.380756 6.003357 4.346835 3.804055 4.629039 4.992129 7.203855 6.528694 5.887762 6.728030 2.439189 2.585613 0.000000 2.981374 3.605599 3.193333 4.636899 2.898001 4.556289 5.702809 5.402512 2.184162 1.110393 2.181936 2.939859 4.408944 4.338437 5.294405 3.861666 2.675085 4.679069 5.259456 6.518315 6.272617 5.180562 6.418230 3.083527 2.443936 1.779775 0.000000 2.147007 5.229587 4.100199 6.274634 5.094368 4.896277 6.866573 6.008223 4.225716 2.692884 2.783467 1.107572 5.894518 6.021917 7.170872 6.137083 5.028788 4.436286 5.568121 7.729069 7.395668 5.749044 6.764883 4.679304 4.644681 2.378714 2.553159 0.000000 2.136127 4.925521 3.709062 5.567314 5.078347 4.201862 5.971177 4.956455 4.739975 3.287778 2.766758 1.108499 5.772686 5.122033 6.565596 6.181321 4.787430 3.655122 5.118379 6.671916 6.684970 4.444142 5.664045 5.357116 5.324027 3.550397 2.961198 1.807058 0.000000 2.056916 5.795135 4.375424 6.660306 6.105792 4.598569 6.855400 5.673728 5.478969 3.975464 3.347717 1.101243 6.400339 6.448599 7.687807 7.192233 6.087093 3.787612 5.250051 7.670862 7.365836 5.405963 6.179145 5.792401 6.120963 3.783063 4.021366 1.799379 1.806136 0.000000 1.2554404 0.7740568 0.5210278 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5666 LenP2D= 19579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.08D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -504.187375821360 -504.263212056627 -0.075836235267 -504.452676702816 -0.189464646189 -504.453836835034 -0.001160132218 -504.473021009477 -0.019184174443 -504.473247880693 -0.000226871216 -504.473268206377 -0.000020325684 -504.473270411789 -0.000002205411 -504.473188061920 0.000082349868 -504.473188426543 -0.000000364623 -504.473188419408 0.000000007135 -504.473188439890 -0.000000020482 -504.473188439949 -0.000000000059 -504.473188440149 -0.000000000200 -504.473188440151 -0.000000000001 -504.473188440 15 5.025516851174e+02 -2.688748156450e+03 9.241926091488e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.97254310e-02 -3.33430726e-01 -5.60716348e-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 8 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 0.005014262 0.019228327 0.022726610 -0.005573967 -0.004851830 -0.005320828 0.011776334 0.003872154 0.000080479 0.004433042 0.002321685 0.002716521 0.000695680 0.000291026 0.003741898 -0.006338494 0.002527486 -0.002600443 0.002697339 0.000427129 -0.003477319 0.006547895 0.001814152 0.001334512 -0.000998428 -0.001979628 0.000983530 -0.001917075 -0.004776464 -0.001772776 0.006575883 -0.026139359 0.005121404 -0.018953661 0.017573038 -0.016752269 0.005263718 -0.002588726 0.008029157 -0.004203207 0.000620621 -0.006193953 0.002294932 -0.007680990 0.000089844 0.004746147 -0.005569397 0.000796487 0.000821617 0.002250808 -0.007195705 -0.007405424 0.001873905 0.001204606 0.004136281 -0.000554576 0.008331977 0.007160137 0.000253533 -0.003801871 0.002871524 -0.000757733 0.007611690 -0.002545339 0.001216488 -0.006822591 0.003840348 0.006792176 0.001705268 0.000233328 0.000061181 0.006880320 -0.004564796 -0.005809689 -0.001721874 -0.007164310 0.003924566 0.002708860 -0.004921968 -0.001597559 -0.007936871 -0.006800081 -0.005845883 -0.005076964 0.004099031 -0.002835353 -0.007338337 -0.001820749 0.005938913 0.001948639 0.026139359 0.006894067 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -504.483839073458 -504.483937883972 -0.000098810514 -504.483937861841 0.000000022131 -504.483803714325 0.000134147516 -504.483803465760 0.000000248565 -504.483804034508 -0.000000568748 -504.483804083362 -0.000000048854 -504.483804107945 -0.000000024582 -504.483804108309 -0.000000000365 -504.483804108340 -0.000000000031 -504.483804108323 0.000000000017 -504.483804108 11 5.017661460734e+02 -2.664011050253e+03 9.123916377111e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 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 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 -18.763192 -9.935278 -9.931759 -9.895221 -9.893736 -9.889871 -9.884174 -9.882559 -9.881712 -9.880818 -9.879067 -9.875289 -0.934082 -0.758243 -0.715691 -0.680359 -0.657736 -0.634999 -0.610751 -0.552118 -0.542430 -0.515889 -0.489575 -0.457703 -0.429563 -0.408400 -0.402363 -0.389105 -0.384905 -0.379408 -0.372335 -0.357249 -0.343636 -0.338145 -0.327250 -0.320832 -0.304166 -0.290514 -0.286931 -0.280727 -0.274142 -0.269701 -0.250336 -0.246159 -0.223326 -0.166716 0.006757 0.056381 0.089069 0.096159 0.107126 0.109740 0.119894 0.121763 0.137034 0.142177 0.144807 0.156409 0.159646 0.162911 0.166017 0.173324 0.178384 0.184940 0.190155 0.190834 0.200345 0.201840 0.209087 0.214372 0.218877 0.223035 0.237675 0.243513 0.246573 0.251648 0.265099 0.277301 0.286837 0.292327 0.295096 0.314592 0.316320 0.329546 0.341384 0.343824 0.363512 0.374306 0.381604 0.384868 0.408553 0.422324 0.427808 0.442171 0.449251 0.467194 0.468912 0.483461 0.508279 0.515498 0.529395 0.541313 0.552734 0.563989 0.575150 0.587700 0.619606 0.653146 0.688036 0.723836 0.784395 0.814428 0.835863 0.858861 0.868968 0.900408 0.920755 0.960246 0.963367 0.985863 0.996228 1.009661 1.019350 1.050439 1.054753 1.068296 1.083709 1.108908 1.125493 1.136691 1.162869 1.164686 1.176684 1.186821 1.196465 1.223303 1.255890 1.286954 1.292377 1.401864 1.416449 1.433377 1.521080 1.752620 22.404975 22.531447 22.565211 22.579093 22.624244 22.648027 22.680593 22.683256 22.685807 22.725384 22.798870 41.571637 29.117413 15.958614 15.956791 15.956954 15.958134 15.958067 15.957562 15.954822 15.957819 15.958238 15.958457 15.956932 2.513462 1.366734 1.342501 1.522254 1.454636 1.504826 1.563959 1.472187 1.406951 1.366007 1.297566 1.385221 1.112459 1.156505 1.032629 1.107205 1.213362 1.073492 1.125925 1.041142 1.181869 1.183063 1.256658 1.290728 1.266981 1.196178 1.359438 1.460836 1.111657 1.318184 1.446604 1.499920 1.960335 1.641796 1.556682 1.837892 1.079026 1.207400 1.111258 1.101194 1.108161 1.056571 1.098469 1.193343 1.122033 1.232184 0.992737 1.147907 1.546439 1.196412 1.262096 1.192759 1.315053 1.465095 1.249268 1.381836 1.207412 1.201146 1.353629 1.505726 1.340506 1.221848 1.435013 1.376227 1.222602 1.411659 1.603312 1.293875 1.376287 1.745139 1.433473 1.902901 1.788700 1.705282 1.808329 1.463464 1.805863 1.861659 1.824069 1.994456 2.221481 1.734147 2.334969 2.159268 1.831541 2.170630 2.141261 2.226856 2.185515 2.172779 2.119874 1.865076 2.000664 2.447441 2.104021 2.007271 2.273880 2.043447 1.848341 2.107011 2.431807 3.026031 3.075628 2.640869 2.975211 3.034968 3.127394 2.968509 2.862537 3.027965 3.059681 2.706279 2.822723 2.812211 2.624324 2.662977 2.630054 2.632871 2.674057 2.714724 2.749851 2.697202 2.880774 2.701907 2.925576 2.740739 2.709599 2.775422 2.894572 2.798585 3.008306 5.376391 57.411147 57.394555 57.415930 57.411918 57.409666 57.407145 57.381421 57.373790 57.379001 57.392188 57.403052 105.842288 5.017661460734D+02 PT1114.900S 2017-07-21T18:02:40.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O 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 -0.252475 -0.154722 0.325214 -0.444740 -0.458037 -0.589475 -0.422392 -0.407178 -0.441820 -0.490731 0.039376 -0.553338 0.217554 0.204377 0.207164 0.213421 0.200735 0.250101 0.209277 0.208376 0.197725 0.204065 0.205380 0.213859 0.205758 0.231802 0.217218 0.219919 0.209546 0.234042 0.00000 -9.88987 -9.88417 -9.88256 -9.88171 -9.88082 -9.87907 -9.87529 -0.93408 -0.75824 -0.71569 -0.68036 -0.65774 -0.63500 -0.61075 -0.55212 -0.54243 -0.51589 -0.48958 -0.45770 -0.42956 -0.40840 -0.40236 -0.38910 -0.38491 -0.37941 -0.37234 -0.35725 -0.34364 -0.33815 -0.32725 -0.32083 -0.30417 -0.29051 -0.28693 -0.28073 -0.27414 -0.26970 -0.25034 -0.24616 -0.22333 -0.16672 0.00676 0.05638 0.08907 0.09616 0.10713 0.10974 0.11989 0.12176 0.13703 0.14218 0.14481 0.15641 0.15965 0.16291 0.16602 0.17332 0.17838 0.18494 0.19016 0.19083 0.20034 0.20184 0.20909 0.21437 0.21888 0.22304 0.23767 0.24351 0.24657 0.25165 0.26510 0.27730 0.28684 0.29233 0.29510 0.31459 0.31632 0.32955 0.34138 0.34382 0.36351 0.37431 0.38160 0.38487 0.40855 0.42232 0.42781 0.44217 0.44925 0.46719 0.46891 0.48346 0.50828 0.51550 0.52940 0.54131 0.55273 0.56399 0.57515 0.58770 0.61961 0.65315 0.68804 0.72384 0.78440 0.81443 0.83586 0.85886 0.86897 0.90041 0.92075 0.96025 0.96337 0.98586 0.99623 1.00966 1.01935 1.05044 1.05475 1.06830 1.08371 1.10891 1.12549 1.13669 1.16287 1.16469 1.17668 1.18682 1.19646 1.22330 1.25589 1.28695 1.29238 1.40186 1.41645 1.43338 1.52108 1.75262 22.40497 22.53145 22.56521 22.57909 22.62424 22.64803 22.68059 22.68326 22.68581 22.72538 22.79887 41.57164 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 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 -18.76319 -9.93528 -9.93176 -9.89522 -9.89374 -9.88987 -9.88417 -9.88256 -9.88171 -9.88082 -9.87907 -9.87529 -0.93408 -0.75824 -0.71569 -0.68036 -0.65774 -0.63500 -0.61075 -0.55212 -0.54243 -0.51589 -0.48958 -0.45770 -0.42956 -0.40840 -0.40236 -0.38910 -0.38491 -0.37941 -0.37234 -0.35725 -0.34364 -0.33815 -0.32725 -0.32083 -0.30417 -0.29051 -0.28693 -0.28073 -0.27414 -0.26970 -0.25034 -0.24616 -0.22333 -0.16672 0.00676 0.05638 0.08907 0.09616 0.10713 0.10974 0.11989 0.12176 0.13703 0.14218 0.14481 0.15641 0.15965 0.16291 0.16602 0.17332 0.17838 0.18494 0.19016 0.19083 0.20034 0.20184 0.20909 0.21437 0.21888 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0.51275 0.29294 0.51546 0.28574 0.51544 0.27675 0.51309 0.29487 0.51145 0.23536 0.51053 0.28915 0.51514 0.28097 0.51342 0.29672 0.51349 0.28750 0.51546 0.28507 0.51354 0.27705 0.51490 0.28346 0.51096 0.26576 0.51286 0.27518 0.51471 0.26964 0.51271 0.27481 0.51391 0.25278 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 O 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 -0.293275 -0.147092 0.299362 -0.424860 -0.444787 -0.577395 -0.408617 -0.394684 -0.430541 -0.489139 0.079500 -0.519814 0.204938 0.194306 0.198798 0.207805 0.192041 0.253189 0.200320 0.203887 0.189854 0.199006 0.199475 0.209411 0.201640 0.223282 0.211954 0.215653 0.212484 0.233301 0.00000 -2.73944302e-01 -3.43282429e-01 -4.79079187e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6963 -0.8725 -1.2177 1.6519 -68.8709 -73.5925 -73.9011 -0.4810 4.1558 -2.6918 3.2506 -1.4710 -1.7796 -0.4810 4.1558 -2.6918 -30.4858 4.7010 11.2691 -7.5966 7.9287 -3.7265 -2.6908 1.1932 0.8021 5.9317 -1722.2465 -1075.9776 -216.2420 -16.7743 -8.6138 -7.2336 -1.3814 -20.8061 3.2769 -453.0552 -331.3701 -221.4442 -12.3489 7.1495 5.6318 0 -504.4838041 4.951E-9 9.879E-5 2.416754,-1.0936779,-1.323076,-0.3576047,3.089751,-2.001321 C01[X(C11H18O1)] -0.2739443 -0.3432824 -0.4790792 @ -0.000229048 -0.000275009 -0.000366141 -0.000046246 0.000081402 -0.000067619 0.000051326 -0.000132923 -0.000021317 0.000034493 0.000010128 0.000017967 -0.000060184 -0.000041119 -0.000013118 -0.000005064 0.000080565 -0.000063563 0.000004728 0.000010306 0.000031526 0.000040385 0.000008381 0.000042168 0.000048803 0.000038635 -0.000015226 0.000031334 -0.000102643 -0.000009780 -0.000084842 0.000323041 0.000160620 0.000343643 0.000094534 0.000453189 0.000014115 -0.000012975 0.000054080 -0.000010689 0.000023138 -0.000028378 0.000019852 -0.000032207 0.000001898 0.000028662 -0.000026563 0.000008405 0.000028790 0.000036524 -0.000030165 -0.000042570 -0.000016971 0.000031391 0.000022940 -0.000022626 0.000075672 0.000029439 -0.000002381 -0.000021445 -0.000001098 0.000003002 0.000029242 -0.000005993 0.000006521 -0.000020740 0.000001981 0.000032048 0.000032572 -0.000005421 -0.000015706 0.000015175 -0.000011224 -0.000028411 -0.000046351 -0.000050919 0.000043781 -0.000005253 -0.000056267 0.000022196 -0.000074310 -0.000068990 -0.000083918 -0.000076526 -0.000018347 -0.000035041 -0.000108736 -0.000003589 0.000014292 0.000014761 148.1171 AuxInfo=1/0/N:12,7,8,9,4,5,6,10,2,3,11,1/CRV:10.3,11.3/rA:30OCC3CCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s5;s9;s1s3s10;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000145370 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:12,7,8,9,4,5,6,10,2,3,11,1/CRV:10.3,11.3/rA:30OCC3CCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s5;s9;s1s3s10;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13455.inp" -scrdir="/scratch/" chk=000145370-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 000145370 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 16 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 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 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 (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| 0.000667 0.000154 0.047197 0.013768 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.092176e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 745.3694907629 156 360 156 46 46 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 30 30 30 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 0 148.1171 AuxInfo=1/0/N:12,7,8,9,4,5,6,10,2,3,11,1/CRV:10.3,11.3/rA:30OCC3CCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s5;s9;s1s3s10;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.828512 0.000000 2.400023 1.530588 0.000000 4.842962 1.557637 2.535882 0.000000 4.298491 1.547545 2.565131 2.554880 0.000000 2.856413 2.586392 1.519957 2.977178 3.949269 0.000000 5.112520 2.579913 2.960110 1.544531 3.941007 2.551884 0.000000 4.140304 3.018640 2.549730 2.540895 4.427003 1.551159 1.545659 0.000000 3.804972 2.555772 2.891733 3.916657 1.542172 4.383887 5.117796 5.280588 0.000000 2.513405 3.033754 2.556995 4.327277 2.532889 3.958923 5.299532 5.014993 1.546359 0.000000 1.430464 2.529137 1.364904 3.692151 2.868678 2.528521 4.282669 3.702835 2.525707 1.520863 0.000000 1.468809 4.910550 3.595562 5.807995 5.084908 4.115092 6.191293 5.170579 4.482801 2.963783 2.456613 0.000000 4.354629 1.115474 2.147658 2.161138 2.174157 2.878604 2.824279 3.421888 2.933567 3.642449 3.158754 5.597642 0.000000 4.840831 2.181076 2.837315 1.110112 2.752931 3.369573 2.175989 2.799893 4.096772 4.296886 3.746551 5.557428 3.076812 0.000000 5.832345 2.187233 3.488456 1.108627 2.781344 3.990473 2.194705 3.509156 4.269523 4.994300 4.589928 6.795688 2.467295 1.783259 0.000000 5.353656 2.183549 3.496935 2.886487 1.107374 4.756648 4.308695 5.097546 2.193545 3.502265 3.925857 6.176124 2.410614 3.234320 2.670123 0.000000 4.494734 2.179660 2.967128 2.671314 1.109984 4.306791 4.134985 4.559563 2.172809 2.749787 3.139001 5.018672 3.074304 2.405212 2.939642 1.780315 0.000000 2.371209 3.518702 2.159253 3.964405 4.715582 1.102827 3.515555 2.202804 4.911665 4.153058 2.632347 3.515646 3.876116 4.168520 5.021659 5.627447 4.978685 0.000000 3.460631 2.913460 2.153031 3.422315 4.345876 1.112447 2.833601 2.170108 4.705487 4.486108 3.156634 4.854841 2.763190 4.082445 4.264166 4.996999 4.924086 1.778255 0.000000 6.048797 3.536263 3.981716 2.188078 4.738694 3.517560 1.107560 2.194371 6.035558 6.233745 5.254925 7.020546 3.820693 2.507717 2.525838 5.005528 4.765712 4.367564 3.835365 0.000000 5.516743 2.849963 3.332413 2.181742 4.277845 2.821653 1.110274 2.180324 5.364033 5.701527 4.696780 6.749253 2.640408 3.093448 2.520788 4.489530 4.714779 3.841630 2.649989 1.780880 0.000000 4.130604 3.417434 2.862259 2.808510 4.590943 2.184806 2.178114 1.109053 5.456474 5.017989 3.770418 4.881364 4.092315 2.610281 3.818169 5.353166 4.458688 2.506387 3.085775 2.510258 3.092601 0.000000 4.808973 4.026103 3.498677 3.507132 5.488417 2.189611 2.193805 1.107584 6.299298 5.992390 4.598815 5.843041 4.252719 3.813580 4.360379 6.113182 5.662584 2.555022 2.466686 2.538946 2.510273 1.782883 0.000000 4.017704 2.781031 3.102055 4.278334 2.177715 4.439572 5.306459 5.491134 1.107965 2.177968 2.865956 4.911341 2.730836 4.704973 4.576983 2.552899 3.089385 4.996472 4.498245 6.302037 5.328409 5.866298 6.416410 0.000000 4.663610 3.519807 3.961077 4.735071 2.194574 5.468333 6.057158 6.300705 1.106828 2.187185 3.478082 5.105154 3.886974 4.803443 4.936408 2.509454 2.541899 5.967403 5.811462 6.906328 6.330345 6.398209 7.344744 1.783265 0.000000 2.631013 3.957369 3.342288 5.343945 3.487532 4.596442 6.221746 5.829603 2.186465 1.108805 2.152757 2.929228 4.379905 5.380756 6.003357 4.346835 3.804054 4.629039 4.992129 7.203855 6.528694 5.887762 6.728031 2.439188 2.585613 0.000000 2.981374 3.605599 3.193334 4.636900 2.898002 4.556289 5.702809 5.402513 2.184162 1.110393 2.181936 2.939859 4.408945 4.338437 5.294405 3.861666 2.675085 4.679069 5.259457 6.518316 6.272617 5.180563 6.418231 3.083527 2.443936 1.779775 0.000000 2.147007 5.229587 4.100200 6.274634 5.094368 4.896277 6.866573 6.008222 4.225715 2.692884 2.783467 1.107572 5.894517 6.021917 7.170872 6.137083 5.028788 4.436286 5.568121 7.729069 7.395668 5.749044 6.764884 4.679304 4.644680 2.378714 2.553159 0.000000 2.136127 4.925520 3.709062 5.567314 5.078346 4.201862 5.971176 4.956454 4.739975 3.287778 2.766757 1.108499 5.772686 5.122032 6.565595 6.181321 4.787429 3.655121 5.118379 6.671915 6.684970 4.444142 5.664045 5.357116 5.324027 3.550397 2.961198 1.807058 0.000000 2.056916 5.795134 4.375424 6.660307 6.105792 4.598569 6.855400 5.673728 5.478969 3.975464 3.347717 1.101243 6.400339 6.448599 7.687807 7.192232 6.087092 3.787612 5.250051 7.670862 7.365836 5.405964 6.179145 5.792401 6.120962 3.783063 4.021366 1.799379 1.806137 0.000000 C11H18O 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 0 148.1171 AuxInfo=1/0/N:12,7,8,9,4,5,6,10,2,3,11,1/CRV:10.3,11.3/rA:30OCC3CCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s5;s9;s1s3s10;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2554405 0.7740569 0.5210279 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= 5886 NPrTT= 29226 LenC2= 5666 LenP2D= 19579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.08D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -504.217883671669 -504.282080351694 -0.064196680025 -504.457609839385 -0.175529487691 -504.457761327673 -0.000151488288 -504.483470778411 -0.025709450737 -504.483805657954 -0.000334879544 -504.483836274207 -0.000030616253 -504.483840563775 -0.000004289568 -504.483835581871 0.000004981904 -504.483835979440 -0.000000397569 -504.483835968155 0.000000011285 -504.483836009580 -0.000000041425 -504.483836009840 -0.000000000260 -504.483836009888 -0.000000000048 -504.483836009917 -0.000000000029 -504.483836009897 0.000000000020 -504.483836010 16 5.017660855621e+02 -2.664011113565e+03 9.123917012305e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 939524096 MDV= 864441962 LenX= 864441962 LenY= 864417185 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= 12246 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931978. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.44D-15 1.08D-09 XBig12= 1.89D+02 9.95D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.44D-15 1.08D-09 XBig12= 6.65D+01 3.03D+00. 90 vectors produced by pass 2 Test12= 5.44D-15 1.08D-09 XBig12= 1.79D-01 4.14D-02. 90 vectors produced by pass 3 Test12= 5.44D-15 1.08D-09 XBig12= 4.01D-05 6.14D-04. 39 vectors produced by pass 4 Test12= 5.44D-15 1.08D-09 XBig12= 1.93D-09 4.35D-06. 3 vectors produced by pass 5 Test12= 5.44D-15 1.08D-09 XBig12= 7.81D-14 2.05D-08. 1 vectors produced by pass 6 Test12= 5.44D-15 1.08D-09 XBig12= 1.20D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 403 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.705 0.556 118.995 -4.007 0.234 90.485 234.882 5.371 177.715 -13.460 1.554 161.298 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1400.300S 2017-07-21T18:08:46.000+02:00 -18.76319 -9.93528 -9.93175 -9.89521 -9.89374 -9.88986 -9.88417 -9.88256 -9.88171 -9.88082 -9.87908 -9.87530 -0.93408 -0.75825 -0.71569 -0.68036 -0.65773 -0.63500 -0.61075 -0.55212 -0.54243 -0.51589 -0.48957 -0.45770 -0.42957 -0.40840 -0.40236 -0.38910 -0.38491 -0.37941 -0.37233 -0.35725 -0.34364 -0.33814 -0.32725 -0.32084 -0.30417 -0.29051 -0.28693 -0.28073 -0.27414 -0.26970 -0.25033 -0.24616 -0.22332 -0.16671 0.00675 0.05640 0.08907 0.09616 0.10713 0.10974 0.11989 0.12176 0.13705 0.14217 0.14481 0.15641 0.15964 0.16291 0.16602 0.17334 0.17839 0.18494 0.19016 0.19083 0.20038 0.20184 0.20910 0.21440 0.21888 0.22304 0.23767 0.24351 0.24658 0.25165 0.26509 0.27729 0.28683 0.29233 0.29510 0.31460 0.31631 0.32955 0.34140 0.34383 0.36352 0.37435 0.38162 0.38487 0.40860 0.42233 0.42781 0.44220 0.44925 0.46719 0.46892 0.48350 0.50829 0.51550 0.52942 0.54134 0.55279 0.56398 0.57516 0.58771 0.61961 0.65315 0.68801 0.72383 0.78442 0.81442 0.83588 0.85886 0.86897 0.90041 0.92076 0.96026 0.96338 0.98586 0.99622 1.00967 1.01934 1.05043 1.05476 1.06830 1.08376 1.10891 1.12550 1.13669 1.16286 1.16469 1.17669 1.18681 1.19646 1.22331 1.25588 1.28695 1.29238 1.40187 1.41645 1.43340 1.52108 1.75264 22.40498 22.53144 22.56521 22.57910 22.62424 22.64802 22.68059 22.68326 22.68580 22.72538 22.79887 41.57164 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 O 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 -0.293392 -0.147242 0.298949 -0.424594 -0.444642 -0.577336 -0.408473 -0.394842 -0.430730 -0.488853 0.079754 -0.519795 0.204993 0.194244 0.198763 0.207827 0.192014 0.253204 0.200379 0.203859 0.189822 0.199044 0.199486 0.209429 0.201627 0.223239 0.211854 0.215642 0.212453 0.233316 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.293392 0.057751 0.298949 -0.031586 -0.044801 -0.123753 -0.014791 0.003688 -0.019675 -0.053760 0.079754 0.141616 0.00000 -2.64665848e-01 3.56408571e-01 4.74793880e-01 1.45704724e+02 5.55810719e-01 1.18995219e+02 -4.00732928e+00 2.34176162e-01 9.04848106e+01 -13.7749 -11.3696 -0.0007 -0.0005 0.0008 26.4402 55.6580 95.7992 107.5364 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 55.2439 95.6988 107.5163 138.5273 190.0801 209.0819 249.9993 271.3567 312.0866 329.4302 389.6914 413.9717 425.4677 442.5122 478.5944 529.2561 564.2366 613.1519 682.6965 795.7930 827.7469 839.3322 852.8628 868.6509 902.7875 907.8539 935.8552 976.3412 1002.4421 1015.1779 1044.7555 1074.0007 1088.3063 1100.2213 1106.8851 1108.7608 1126.2858 1131.8103 1148.6244 1153.7717 1174.4834 1186.6514 1236.6128 1243.1755 1258.7359 1263.3229 1277.1466 1318.0960 1320.2753 1329.2413 1334.2539 1340.4640 1344.8155 1349.2994 1350.1815 1433.8662 1453.6395 1455.8523 1459.5225 1464.8030 1465.2570 1467.1449 1470.4755 1472.1222 1474.8302 1688.1805 2902.1764 2940.9805 2948.1720 2954.1566 2957.7083 2962.3965 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