Gaussian 09 GINC-KIMIK2029 CBGUSER 000240151 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.12719999999996 0 1 AuxInfo=1/0/N:13,14,8,11,10,12,7,9,4,5,3,6,1,2/E:(9,10)(13,14)/rA:38OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s3;s3;s6;s7;s6;s9;s10;s12;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17491.inp" -scrdir="/scratch/" chk=000240151.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000240151 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 16 16 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 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 6 5 6 4 5 7 8 15 16 17 18 9 11 10 19 20 21 22 23 12 24 25 13 26 27 28 29 30 14 31 32 33 34 35 36 37 38 1.4396 1.4369 1.44 1.4355 1.551 1.5478 1.544 1.5332 1.1023 1.1043 1.1062 1.1019 1.536 1.5271 1.5333 1.1058 1.1135 1.0965 1.0964 1.0948 1.5344 1.1073 1.1073 1.5275 1.1092 1.1071 1.0942 1.096 1.0961 1.5253 1.11 1.1097 1.0966 1.0957 1.0954 1.0957 1.0957 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 4 5 4 4 4 5 5 7 1 1 1 3 3 15 2 2 2 3 3 17 1 1 1 2 2 9 3 3 3 10 10 19 3 3 3 21 21 22 6 6 6 12 12 24 7 7 7 13 13 26 6 6 6 28 28 29 9 9 9 14 14 31 10 10 10 33 33 34 12 12 12 36 36 37 1 2 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 6 6 5 7 8 7 8 8 3 15 16 15 16 16 3 17 18 17 18 18 2 9 11 9 11 11 10 19 20 19 20 20 21 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 28 29 30 29 30 30 14 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 116.0993 116.3802 107.0656 108.7357 108.8743 110.6203 109.5852 111.8234 110.8824 109.0003 102.007 112.2515 112.696 109.4903 111.0499 101.7746 108.9984 112.3507 112.3684 109.7639 109.1736 105.6043 111.227 105.6301 111.2552 113.6189 114.3502 109.6635 107.4898 109.5799 109.6376 105.7511 111.4066 111.1973 112.3244 106.8181 107.2941 107.5243 112.012 108.8433 108.813 110.0441 110.0237 106.9613 111.4177 109.8103 110.1729 109.5282 109.6174 106.1548 112.3044 110.8631 110.8309 107.2251 107.1917 108.2307 111.787 109.0788 109.0979 110.4198 110.4055 105.8655 111.4724 111.6866 111.219 107.3075 107.3977 107.5307 111.6699 111.6793 110.9856 107.5246 107.3747 107.3808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 D95 D96 D97 D98 D99 D100 D101 D102 6 6 6 4 4 4 6 6 6 5 5 5 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 7 7 7 1 1 1 2 2 2 11 11 11 1 1 1 2 2 2 9 9 9 3 3 3 19 19 19 20 20 20 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 9 9 9 31 31 31 32 32 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 4 4 4 6 6 6 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 3 15 16 2 9 11 3 17 18 1 9 11 1 15 16 1 15 16 1 15 16 2 17 18 2 17 18 2 17 18 10 19 20 10 19 20 10 19 20 21 22 23 21 22 23 21 22 23 12 24 25 12 24 25 12 24 25 28 29 30 28 29 30 28 29 30 13 26 27 13 26 27 13 26 27 14 31 32 14 31 32 14 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 56.2672 -67.7896 176.4888 -53.8563 -167.015 69.2922 -55.5772 -175.3425 68.7398 53.4938 166.6355 -69.638 -52.3874 69.7932 -166.022 67.1589 -170.6604 -46.4757 -170.7808 -48.6002 75.5846 51.9997 165.2442 -70.3836 -66.3275 46.9169 171.2891 169.9299 -76.8256 47.5465 178.737 55.2092 -59.3 -63.9582 172.514 58.0048 58.4863 -65.0416 -179.5507 175.5845 -65.3793 55.1765 58.7878 177.8241 -61.6201 -64.2458 54.7904 175.3463 57.8781 -64.0323 179.7421 -57.7311 -179.6415 64.1329 -179.953 58.1366 -58.0891 -61.0476 58.8782 179.0914 60.8999 -179.1743 -58.961 179.9529 -60.1213 60.092 175.9226 54.3921 -62.1854 -60.5047 177.9648 61.3874 55.1426 -66.3879 177.0347 179.6139 57.2144 -57.9914 -59.1656 178.4348 63.229 58.4461 -63.9535 -179.1593 -60.2623 59.7686 179.9102 61.4321 -178.537 -58.3955 177.5246 -62.4445 57.697 -60.3157 60.1241 179.9113 61.3138 -178.2464 -58.4592 178.0405 -61.5197 58.2675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 228 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 38 38 38 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= 43144 LenC2= 8325 LenP2D= 27480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.41D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00241 0.00297 0.00318 0.00345 0.00402 0.00411 0.00431 0.00639 0.01112 0.02091 0.03271 0.03360 0.03619 0.03628 0.03697 0.04440 0.04619 0.04796 0.04815 0.04861 0.04922 0.05118 0.05397 0.05412 0.05453 0.05500 0.05505 0.05523 0.05536 0.05564 0.05755 0.05802 0.05879 0.07095 0.08198 0.08279 0.08619 0.08922 0.09035 0.09360 0.10774 0.11681 0.11853 0.12107 0.12249 0.12378 0.12615 0.12803 0.12894 0.14950 0.15430 0.15892 0.15967 0.15996 0.15998 0.16000 0.16000 0.16004 0.16012 0.16095 0.16121 0.16232 0.16327 0.17807 0.20373 0.21915 0.21997 0.22737 0.25558 0.26433 0.27267 0.28839 0.29111 0.29176 0.29340 0.29742 0.30076 0.31669 0.31970 0.32474 0.32619 0.32665 0.32834 0.32877 0.32896 0.32956 0.33188 0.33211 0.33415 0.33463 0.33674 0.34036 0.34065 0.34099 0.34128 0.34145 0.34157 0.34161 0.34167 0.34215 0.34287 0.34533 0.36453 0.37301 0.38294 0.39386 0.40955 RFO step: Lambda=-1.00579877D-08. 1 2 3 0.00106693 0.00000130 0.00000000 0.00000104 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.78698 2.79452 2.78659 2.79358 2.93785 2.93143 2.94473 2.92356 2.10201 2.08636 2.08263 2.10182 2.90754 2.91701 2.92092 2.10030 2.09057 2.08852 2.09072 2.09247 2.91675 2.09268 2.09285 2.91952 2.09253 2.09472 2.08487 2.08530 2.08542 2.91683 2.08927 2.08950 2.09062 2.09124 2.08929 2.09186 2.09195 2.08947 1.99018 1.98517 1.84917 1.90216 1.89912 1.95743 1.90461 1.94798 1.95460 1.92918 1.82248 1.91932 1.94111 1.89450 1.95228 1.82628 1.92927 1.95443 1.91235 1.88699 1.93082 1.84859 1.93661 1.85150 1.93787 1.95493 2.03472 1.87909 1.88898 1.89616 1.89785 1.85954 1.94510 1.93245 1.94581 1.87825 1.87683 1.88247 1.99865 1.87615 1.87774 1.91553 1.91680 1.87453 1.94964 1.91537 1.92848 1.89972 1.90435 1.86407 1.96933 1.91041 1.91126 1.88463 1.88596 1.90097 1.95289 1.89889 1.89798 1.92317 1.92097 1.86772 1.93432 1.93834 1.94625 1.87776 1.88223 1.88224 1.94122 1.94046 1.94151 1.87836 1.87979 1.87960 0.98008 -1.16657 3.08238 -0.91238 -2.91128 1.24658 -0.99919 -3.11869 1.13693 0.92069 2.91776 -1.23755 -0.96820 1.18402 -3.00003 1.14134 -2.98962 -0.89049 -3.01401 -0.86179 1.23734 0.97776 3.02153 -1.16799 -1.09560 0.94817 3.04183 3.01989 -1.21952 0.87414 -3.02297 1.12555 -0.87815 -0.98111 -3.11577 1.16370 1.16225 -0.97241 -2.97612 3.07618 -1.11695 0.97890 1.06599 -3.12714 -1.03129 -1.10726 0.98280 3.07864 1.03191 -1.10126 -3.11531 -1.02081 3.12921 1.11516 -3.13775 1.01227 -1.00178 -1.05296 1.04607 3.12890 1.10196 -3.08219 -0.99936 -3.11484 -1.01581 1.06702 -3.06686 1.10771 -0.94337 -0.94114 -3.04976 1.18235 1.07612 -1.03249 -3.08357 -3.13736 1.01679 -1.01172 -1.02577 3.12839 1.09987 1.03121 -1.09782 -3.12634 -1.02790 1.05833 -3.12501 1.08980 -3.10715 -1.00730 3.11792 -1.07903 1.02082 -1.04669 1.04627 3.14101 1.06836 -3.12186 -1.02713 3.12411 -1.06611 1.02863 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00002 0.00005 0.00000 0.00002 -0.00004 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00004 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00009 -0.00003 0.00006 0.00001 -0.00007 0.00003 0.00000 0.00001 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-0.00020 -0.00020 -0.00017 -0.00023 -0.00010 -0.00006 -0.00010 -0.00008 -0.00004 -0.00008 -0.00004 -0.00001 -0.00004 -0.00016 -0.00017 -0.00018 -0.00016 -0.00017 -0.00017 -0.00016 -0.00016 -0.00017 -0.00011 -0.00011 -0.00012 -0.00014 -0.00015 -0.00015 -0.00012 -0.00012 -0.00013 -0.00001 -0.00001 0.00000 0.00005 -0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00004 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00004 -0.00008 0.00006 -0.00007 -0.00004 0.00012 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00008 0.00003 0.00009 -0.00003 -0.00002 -0.00003 0.00004 0.00000 -0.00006 0.00003 0.00001 -0.00001 0.00008 -0.00006 0.00001 0.00004 -0.00006 0.00002 -0.00002 0.00004 -0.00001 0.00001 -0.00004 -0.00002 0.00004 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00010 -0.00003 -0.00005 -0.00002 0.00001 -0.00002 -0.00008 0.00000 0.00007 0.00000 0.00004 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00004 -0.00004 0.00002 0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00017 0.00017 0.00020 -0.00003 0.00003 -0.00001 0.00005 -0.00001 0.00005 -0.00006 -0.00006 -0.00007 -0.00013 -0.00013 -0.00013 -0.00020 -0.00019 -0.00020 -0.00019 -0.00018 -0.00019 0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 -0.00006 -0.00009 -0.00009 -0.00090 -0.00096 -0.00091 -0.00098 -0.00105 -0.00099 -0.00085 -0.00092 -0.00086 0.00038 0.00036 0.00032 0.00045 0.00043 0.00039 0.00041 0.00039 0.00035 -0.00045 -0.00048 -0.00049 -0.00041 -0.00043 -0.00044 -0.00042 -0.00044 -0.00045 -0.00099 -0.00098 -0.00097 -0.00101 -0.00099 -0.00099 -0.00105 -0.00103 -0.00103 -0.00164 -0.00164 -0.00170 -0.00154 -0.00154 -0.00160 -0.00158 -0.00158 -0.00164 0.00002 0.00005 0.00004 0.00006 0.00010 0.00008 0.00007 0.00010 0.00009 -0.00066 -0.00068 -0.00069 -0.00058 -0.00060 -0.00061 -0.00060 -0.00062 -0.00063 -0.00012 -0.00011 -0.00012 -0.00015 -0.00014 -0.00015 -0.00014 -0.00014 -0.00015 2.78697 2.79451 2.78659 2.79363 2.93783 2.93145 2.94474 2.92358 2.10201 2.08636 2.08263 2.10182 2.90751 2.91701 2.92094 2.10029 2.09056 2.08850 2.09073 2.09246 2.91677 2.09268 2.09285 2.91957 2.09253 2.09468 2.08485 2.08529 2.08541 2.91686 2.08927 2.08949 2.09060 2.09123 2.08928 2.09185 2.09194 2.08946 1.99014 1.98520 1.84909 1.90222 1.89905 1.95739 1.90472 1.94799 1.95461 1.92919 1.82246 1.91931 1.94113 1.89449 1.95230 1.82619 1.92930 1.95452 1.91232 1.88696 1.93079 1.84862 1.93662 1.85144 1.93790 1.95494 2.03471 1.87917 1.88891 1.89617 1.89789 1.85948 1.94512 1.93242 1.94585 1.87824 1.87684 1.88243 1.99864 1.87619 1.87772 1.91554 1.91680 1.87453 1.94963 1.91547 1.92845 1.89968 1.90433 1.86408 1.96931 1.91033 1.91126 1.88470 1.88596 1.90102 1.95289 1.89888 1.89800 1.92315 1.92097 1.86773 1.93428 1.93830 1.94628 1.87778 1.88226 1.88225 1.94122 1.94045 1.94149 1.87836 1.87980 1.87960 0.98025 -1.16640 3.08258 -0.91241 -2.91125 1.24657 -0.99914 -3.11871 1.13697 0.92062 2.91769 -1.23762 -0.96834 1.18389 -3.00017 1.14114 -2.98981 -0.89069 -3.01420 -0.86197 1.23715 0.97777 3.02151 -1.16801 -1.09560 0.94815 3.04181 3.01983 -1.21962 0.87405 -3.02387 1.12459 -0.87906 -0.98209 -3.11682 1.16271 1.16140 -0.97333 -2.97698 3.07656 -1.11659 0.97922 1.06644 -3.12671 -1.03090 -1.10684 0.98319 3.07900 1.03146 -1.10173 -3.11579 -1.02121 3.12878 1.11472 -3.13816 1.01183 -1.00223 -1.05396 1.04510 3.12793 1.10095 -3.08318 -1.00035 -3.11589 -1.01684 1.06599 -3.06851 1.10607 -0.94507 -0.94268 -3.05129 1.18075 1.07454 -1.03407 -3.08521 -3.13734 1.01685 -1.01169 -1.02570 3.12848 1.09995 1.03128 -1.09772 -3.12625 -1.02856 1.05764 -3.12570 1.08923 -3.10775 -1.00791 3.11732 -1.07966 1.02019 -1.04681 1.04616 3.14088 1.06821 -3.12200 -1.02728 3.12397 -1.06624 1.02848 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.006639 0.001067 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.063358e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 6 5 6 4 5 7 8 15 16 17 18 9 11 10 19 20 21 22 23 12 24 25 13 26 27 28 29 30 14 31 32 33 34 35 36 37 38 1.4748 1.4788 1.4746 1.4783 1.5546 1.5512 1.5583 1.5471 1.1123 1.1041 1.1021 1.1122 1.5386 1.5436 1.5457 1.1114 1.1063 1.1052 1.1064 1.1073 1.5435 1.1074 1.1075 1.5449 1.1073 1.1085 1.1033 1.1035 1.1036 1.5435 1.1056 1.1057 1.1063 1.1066 1.1056 1.107 1.107 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 4 5 4 4 4 5 5 7 1 1 1 3 3 15 2 2 2 3 3 17 1 1 1 2 2 9 3 3 3 10 10 19 3 3 3 21 21 22 6 6 6 12 12 24 7 7 7 13 13 26 6 6 6 28 28 29 9 9 9 14 14 31 10 10 10 33 33 34 12 12 12 36 36 37 1 2 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 6 6 5 7 8 7 8 8 3 15 16 15 16 16 3 17 18 17 18 18 2 9 11 9 11 11 10 19 20 19 20 20 21 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 28 29 30 29 30 30 14 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 114.0291 113.7418 105.9495 108.9857 108.8117 112.1527 109.1259 111.6111 111.9901 110.534 104.4202 109.9689 111.2174 108.5468 111.8575 104.6379 110.539 111.9805 109.5699 108.1163 110.6281 105.9161 110.9598 106.0829 111.0315 112.0091 116.5811 107.6638 108.2304 108.6422 108.7389 106.5437 111.4463 110.721 111.4864 107.6159 107.5345 107.8577 114.5144 107.4956 107.5868 109.752 109.8245 107.4027 111.7062 109.7429 110.4936 108.8462 109.1113 106.8031 112.8346 109.4586 109.5072 107.9813 108.0577 108.9177 111.8923 108.7983 108.7463 110.1894 110.0633 107.0124 110.8284 111.0587 111.5122 107.5877 107.8437 107.8445 111.2235 111.18 111.2402 107.6219 107.704 107.6931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D93 D94 D95 D96 D97 D98 D99 D100 D101 6 6 6 4 4 4 6 6 6 5 5 5 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 7 7 7 1 1 1 2 2 2 11 11 11 1 1 1 2 2 2 9 9 9 3 3 3 19 19 19 20 20 20 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 9 9 9 31 31 31 32 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 4 4 4 6 6 6 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 3 15 16 2 9 11 3 17 18 1 9 11 1 15 16 1 15 16 1 15 16 2 17 18 2 17 18 2 17 18 10 19 20 10 19 20 10 19 20 21 22 23 21 22 23 21 22 23 12 24 25 12 24 25 12 24 25 28 29 30 28 29 30 28 29 30 13 26 27 13 26 27 13 26 27 14 31 32 14 31 32 14 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 56.1542 -66.8397 176.6075 -52.2755 -166.8043 71.4238 -57.2495 -178.688 65.141 52.7515 167.1752 -70.9065 -55.4739 67.8392 -171.8893 65.394 -171.2929 -51.0213 -172.6901 -49.377 70.8945 56.0216 173.1212 -66.9207 -62.7735 54.3261 174.2842 173.0268 -69.8736 50.0845 -173.2033 64.4895 -50.3145 -56.2135 -178.5207 66.6753 66.5922 -55.715 -170.519 176.2522 -63.9965 56.0867 61.0768 -179.1719 -59.0887 -63.4412 56.3101 176.3933 59.1241 -63.0974 -178.4939 -58.4879 179.2906 63.8941 -179.7797 57.9988 -57.3977 -60.3304 59.9356 179.2729 63.1378 -176.5963 -57.259 -178.4674 -58.2014 61.1359 -175.7183 63.467 -54.0512 -53.9235 -174.7381 67.7436 61.6571 -59.1575 -176.6758 -179.7577 58.2578 -57.9675 -58.7721 179.2434 63.018 59.0838 -62.9007 -179.126 -58.8944 60.6378 -179.0496 62.4412 -178.0266 -57.714 178.6439 -61.8239 58.4887 -59.9711 59.947 179.9664 61.2125 -178.8695 -58.8501 178.9985 -61.0834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:13,14,8,11,10,12,7,9,4,5,3,6,1,2/E:(9,10)(13,14)/rA:38OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s3;s3;s6;s7;s6;s9;s10;s12;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340994 0.000000 2.463734 2.463796 0.000000 1.439618 2.811089 1.551021 0.000000 2.812739 1.439996 1.547781 2.492049 0.000000 1.436902 1.435503 2.928626 2.440746 2.443604 0.000000 2.995712 3.023287 1.543951 2.515516 2.542161 3.601706 0.000000 3.784233 3.790270 1.533181 2.508951 2.517377 4.279121 2.548411 0.000000 2.368824 2.368136 4.198676 3.708715 3.709617 1.535993 4.440696 5.659963 0.000000 4.415332 3.769644 2.585898 3.919616 3.110961 4.733904 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6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 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 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0.000000 2.511779 2.506801 0.000000 1.474807 2.865088 1.554644 0.000000 2.863472 1.474599 1.551246 2.479650 0.000000 1.478794 1.478298 2.967205 2.477508 2.472879 0.000000 3.032400 3.061551 1.558282 2.534056 2.580234 3.631388 0.000000 3.844133 3.844221 1.547083 2.522204 2.524375 4.338663 2.568564 0.000000 2.408739 2.410988 4.248919 3.760432 3.760349 1.538601 4.485600 5.726736 0.000000 4.417504 3.695096 2.640628 3.962493 3.130906 4.684382 1.545683 3.217243 5.416084 0.000000 2.490515 2.491182 3.765828 3.095156 3.085649 1.543613 4.830999 4.794250 2.555410 5.876173 0.000000 2.936788 2.933460 4.448991 4.211239 4.212287 2.592361 4.131186 5.996059 1.543479 4.888705 3.955205 0.000000 5.357557 4.881638 3.989046 5.084649 4.582759 5.749856 2.557806 4.572250 6.188314 1.544945 7.096137 5.304782 0.000000 4.343655 4.346421 5.989074 5.694458 5.699829 3.952735 5.569010 7.535801 2.557614 6.200704 5.111681 1.543519 6.381136 0.000000 2.136164 3.308490 2.198943 1.112338 2.777511 2.808805 3.502931 2.676814 4.226677 4.815399 2.827696 4.982530 6.056204 6.431633 0.000000 2.050604 3.841541 2.208670 1.104056 3.462674 3.373787 2.716605 2.869638 4.441946 4.227296 4.045504 4.673126 5.119573 6.078444 1.799303 0.000000 3.850166 2.051925 2.213757 3.468248 1.102080 3.371600 2.813612 2.873500 4.449920 2.769939 4.026153 4.690933 4.234289 6.103259 3.816548 4.352575 0.000000 3.286557 2.135966 2.190722 2.762553 1.112235 2.789726 3.535293 2.679038 4.214048 4.124048 2.800441 4.973599 5.621332 6.427112 2.595526 3.805169 1.792749 0.000000 3.459959 4.060489 2.171305 2.776311 3.518600 4.386972 1.111432 2.748100 5.223249 2.173179 5.529191 4.810133 2.738913 6.185239 3.738440 2.504986 3.822477 4.342780 0.000000 2.582007 2.767465 2.175018 2.664808 2.858230 3.145097 1.106281 3.503677 3.676628 2.170637 4.550453 3.107735 2.800575 4.501082 3.733269 2.868831 3.201730 3.875228 1.777460 0.000000 4.691358 4.196538 2.205734 3.501369 2.792261 4.992222 2.863649 1.105200 6.320749 2.938517 5.497271 6.483347 4.310375 8.001052 3.704561 3.887104 2.700300 3.010756 3.150696 3.890260 0.000000 4.202454 4.683705 2.197433 2.802492 3.498363 4.997566 2.796237 1.106361 6.317879 3.547656 5.519496 6.467200 4.648920 7.981420 3.033120 2.706986 3.878453 3.715073 2.513470 3.757939 1.784823 0.000000 4.094302 4.115240 2.207823 2.749041 2.777459 4.461035 3.538863 1.107288 5.959034 4.239339 4.546261 6.486511 5.648123 8.025846 2.432074 3.221766 3.255903 2.464909 3.756621 4.352130 1.784643 1.789262 0.000000 2.638867 3.366983 4.896276 4.077108 4.588914 2.148975 5.195275 6.319954 1.107401 6.288397 2.750287 2.182646 7.014129 2.793922 4.430669 4.612501 5.396146 4.914823 5.780351 4.375946 7.038839 6.808524 6.470104 0.000000 3.366205 2.650180 4.901783 4.593624 4.084613 2.150242 5.217096 6.327194 1.107489 5.946492 2.746886 2.183644 6.764965 2.797571 4.934654 5.393104 4.624932 4.428214 6.069667 4.467589 6.813465 7.042944 6.485525 1.785073 0.000000 4.522427 3.208232 2.929062 4.279760 2.832571 4.431179 2.184404 3.676225 5.066985 1.107318 5.594665 4.590220 2.172152 5.848564 5.058461 4.776408 2.212669 3.846496 3.091424 2.498091 3.322198 4.263337 4.549285 6.051361 5.409643 0.000000 5.067789 4.324633 2.871167 4.324152 3.414040 5.355276 2.194893 2.875872 6.274117 1.108476 6.365717 5.900179 2.176455 7.258847 5.015884 4.566006 2.935685 4.218975 2.568768 3.096425 2.284815 3.166814 3.886457 7.133746 6.774904 1.778915 0.000000 2.793656 2.816270 3.442428 2.836810 2.847335 2.218496 4.765335 4.156271 3.530254 5.802451 1.103267 4.799383 7.146482 6.076014 2.239758 3.814969 3.817317 2.236877 5.396324 4.736223 4.880335 4.902195 3.708284 3.763547 3.774408 5.607155 6.108811 0.000000 2.739438 3.437273 4.507699 3.507140 4.076959 2.176077 5.507652 5.518990 2.782526 6.695019 1.103493 4.233819 7.826695 5.213432 3.173985 4.261736 5.067801 3.807024 6.071233 5.137281 6.335014 6.104193 5.235996 2.516765 3.075906 6.503001 7.225148 1.785095 0.000000 3.438131 2.720284 4.480037 4.071941 3.463919 2.176749 5.500671 5.486429 2.806774 6.344353 1.103556 4.248573 7.578385 5.240511 3.819246 5.074840 4.200693 3.112429 6.319967 5.196933 6.040185 6.325970 5.212310 3.119727 2.539866 5.881477 6.834689 1.786011 1.795871 0.000000 3.307539 2.564178 4.160518 4.321948 3.777420 2.820583 3.700252 5.673174 2.168973 4.148094 4.247625 1.105595 4.561880 2.186940 5.142054 4.870497 4.018028 4.662433 4.526989 2.749594 5.985193 6.225457 6.249717 3.087750 2.522813 3.695425 5.173531 4.971914 4.771117 4.431337 0.000000 2.564715 3.295152 4.151582 3.768171 4.313338 2.817573 3.667778 5.662548 2.168386 4.621772 4.247675 1.105716 4.921914 2.185417 4.659863 3.990506 4.880727 5.122507 4.131036 2.597330 6.237107 5.957584 6.231001 2.521751 3.088093 4.579329 5.631875 4.961207 4.430818 4.784098 1.777720 0.000000 5.150862 4.761253 4.304331 5.181601 4.799103 5.505597 2.810204 5.184604 5.677034 2.196872 6.960936 4.592022 1.106309 5.506199 6.226813 5.217949 4.559431 5.895741 3.068555 2.599230 5.081010 5.297881 6.224059 6.472163 6.259772 2.537002 3.102784 7.178699 7.618488 7.419781 3.877961 4.211069 0.000000 5.648813 5.585472 4.274939 5.230320 5.172946 6.285858 2.827707 4.658472 6.788875 2.200038 7.607117 5.913123 1.106637 6.996780 6.204039 5.037920 4.957689 6.154602 2.550040 3.189500 4.476231 4.469555 5.765023 7.507282 7.483161 3.101491 2.541144 7.589071 8.256849 8.208072 5.315567 5.348770 1.785619 0.000000 6.341345 5.566106 4.831139 6.054969 5.232829 6.588572 3.526310 5.273398 6.995146 2.204980 7.901461 6.089696 1.105606 7.074856 6.975565 6.157365 4.678073 6.241361 3.770047 3.807058 4.807557 5.410522 6.325603 7.887936 7.456717 2.516314 2.525895 7.938054 8.699955 8.283767 5.233133 5.828515 1.787702 1.787976 0.000000 4.974623 4.522675 6.502998 6.312291 5.957602 4.270640 6.197401 8.037414 2.825941 6.688242 5.257382 2.201112 6.949876 1.106967 6.958560 6.836266 6.267305 6.612989 6.936208 5.187677 8.429853 8.599833 8.464393 3.160104 2.611896 6.167911 7.718163 6.268827 5.421441 5.151104 2.553369 3.112176 6.107095 7.680013 7.537093 0.000000 4.510725 4.974299 6.494925 5.942773 6.310768 4.267323 6.175549 8.027391 2.825105 6.991029 5.256429 2.200595 7.190230 1.107010 6.606395 6.234518 6.853286 6.944784 6.680689 5.105953 8.608925 8.404365 8.448133 2.607007 3.164091 6.735376 8.031668 6.258944 5.122298 5.458427 3.112861 2.550071 6.322845 7.700711 7.961883 1.786841 0.000000 5.000147 5.000620 6.416728 6.251131 6.256771 4.782543 5.734811 7.941758 3.523290 6.213374 6.065446 2.200364 6.123460 1.105700 7.100870 6.520952 6.549667 7.097873 6.271751 4.645790 8.337702 8.311311 8.551971 3.810283 3.813616 5.913881 7.311219 6.971189 6.214452 6.236650 2.537949 2.536625 5.139517 6.709833 6.753570 1.786720 1.786631 0.000000 0.7957280 0.4991114 0.3593085 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= 186 186 186 187 187 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 43144 LenC2= 8305 LenP2D= 27300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.53D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 186 186 187 187 187 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -620.883107976095 -621.004704025886 -0.121596049792 -621.267419836506 -0.262715810620 -621.269068962660 -0.001649126154 -621.273119860123 -0.004050897463 -621.273196286775 -0.000076426651 -621.273201845747 -0.000005558973 -621.272861325684 0.000340520063 -621.272861774463 -0.000000448779 -621.272861769898 0.000000004565 -621.272861905876 -0.000000135978 -621.272861909986 -0.000000004110 -621.272861910182 -0.000000000196 -621.272861910181 0.000000000001 -621.272861910171 0.000000000010 -621.272861910 15 6.186384360943e+02 -3.524252815926e+03 1.245746412846e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326715. IVT= 126914 IEndB= 126914 NGot= 939524096 MDV= 781572922 LenX= 781572922 LenY= 781537137 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.53025688e-01 6.25718080e-01 5.56382044e-02 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 8 8 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 1 1 1 1 1 1 -0.014740533 -0.009153563 -0.021958991 -0.009133412 -0.017225555 0.019752311 0.003304499 0.007647876 -0.004088676 0.003877433 -0.000293219 -0.002319431 0.004712494 -0.003249494 0.002938761 -0.012857446 0.002125630 0.001314768 -0.007853401 -0.003618103 0.001800029 0.003173214 -0.001581957 0.000812243 -0.002200090 0.002108384 0.000652085 0.001035650 0.001563760 0.001842553 -0.003840484 0.005643576 0.001637210 0.007221643 -0.001711935 -0.001072567 0.001813947 -0.003479618 0.002678347 0.000058851 -0.003955400 -0.000794813 0.005253466 0.006870169 0.000792833 0.006923337 0.003233509 0.001281080 0.004562991 0.007101501 -0.001630782 0.005875876 0.006735545 0.000517733 0.002328309 0.001334465 -0.002130610 0.004472259 0.000702797 0.000614836 0.003357624 -0.001018307 0.004536083 0.002498472 -0.000764489 -0.006310084 -0.002784100 0.007256495 0.001330769 0.001145147 0.000823733 -0.000557135 0.001271249 0.000631886 0.000560198 0.000842310 -0.001898560 -0.001091269 0.000766534 -0.000647117 -0.000305897 0.005253243 0.004245878 0.000214745 -0.003310285 0.000054076 -0.004149573 -0.002339540 -0.001594776 0.004510977 -0.002854544 0.001140379 -0.000727257 -0.002422650 0.000663722 0.001569013 -0.005881879 -0.002073543 0.000490398 0.002332200 0.000028995 -0.006658191 0.004650469 -0.003715960 0.003909020 -0.003395972 0.000140991 0.006543881 -0.004747457 0.002381059 -0.005067388 0.001630576 -0.006452830 -0.001437206 0.021958991 0.005143280 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -621.281627775292 -621.281690329967 -0.000062554675 -621.281436473687 0.000253856280 -621.281435166555 0.000001307131 -621.281437197733 -0.000002031178 -621.281437193744 0.000000003989 -621.281437203213 -0.000000009469 -621.281437203443 -0.000000000230 -621.281437203508 -0.000000000065 -621.281437203472 0.000000000036 -621.281437203 10 6.180022916602e+02 -3.496660484224e+03 1.232381010102e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326715. IVT= 126914 IEndB= 126914 NGot= 939524096 MDV= 781572922 LenX= 781572922 LenY= 781537137 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= 17766 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 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 -18.756795 -18.756712 -9.993749 -9.938695 -9.937730 -9.913468 -9.890585 -9.885847 -9.885833 -9.883357 -9.881787 -9.877035 -9.873391 -9.870785 -0.957990 -0.895330 -0.753945 -0.709120 -0.686612 -0.668683 -0.621867 -0.610614 -0.607458 -0.595481 -0.538692 -0.521338 -0.507549 -0.461779 -0.450697 -0.433710 -0.413096 -0.401137 -0.397931 -0.388767 -0.383080 -0.374269 -0.353760 -0.353165 -0.350987 -0.346619 -0.340100 -0.330291 -0.325873 -0.319143 -0.318910 -0.313895 -0.293471 -0.284464 -0.279418 -0.276812 -0.272377 -0.270760 -0.262121 -0.247495 -0.206150 -0.201235 0.055990 0.063152 0.069379 0.087122 0.097063 0.103165 0.109948 0.116259 0.120601 0.123184 0.125032 0.138191 0.139581 0.145155 0.149743 0.153432 0.155148 0.161557 0.165503 0.173684 0.179235 0.181156 0.186585 0.190103 0.191588 0.195674 0.202999 0.206930 0.208831 0.211471 0.217018 0.223943 0.230337 0.231223 0.241794 0.252199 0.258505 0.259033 0.269783 0.275540 0.285309 0.296437 0.300141 0.310261 0.318662 0.321415 0.327216 0.333972 0.344554 0.353664 0.358485 0.367944 0.380015 0.393659 0.395112 0.402126 0.412509 0.419337 0.428929 0.434553 0.442265 0.471509 0.484645 0.493115 0.513709 0.520695 0.524601 0.554361 0.575117 0.594845 0.618242 0.634086 0.674408 0.697131 0.767833 0.826851 0.845752 0.868522 0.879127 0.897444 0.898336 0.940862 0.954859 0.963130 0.971526 0.975619 0.989645 0.996468 1.025084 1.048412 1.061332 1.068019 1.073851 1.091358 1.097343 1.100336 1.105224 1.115388 1.125653 1.145633 1.163247 1.164367 1.179398 1.188348 1.216763 1.221105 1.251919 1.270148 1.272394 1.284681 1.302398 1.331896 1.334241 1.426092 1.480092 1.522640 1.773734 1.848359 22.453726 22.495434 22.569911 22.597143 22.604091 22.630758 22.640108 22.658794 22.664773 22.687808 22.697237 22.706291 41.567147 41.599100 29.116812 29.116819 15.962349 15.957818 15.957686 15.958925 15.956332 15.958541 15.955118 15.955918 15.957194 15.957644 15.958404 15.957647 2.298594 2.684462 1.396012 1.457778 1.380509 1.440174 1.423075 1.539160 1.449118 1.474864 1.522671 1.354590 1.366753 1.324553 1.521220 1.078923 0.939379 1.241306 1.217891 0.970124 1.061240 1.314802 1.063528 1.118484 1.074006 1.214484 1.073531 1.241670 1.347507 1.270822 1.171274 1.242148 1.484427 1.249990 1.208302 1.422213 1.171534 1.251367 1.684634 2.000769 2.184295 2.341758 1.735963 1.965936 1.134480 1.175610 1.299625 1.042074 1.173445 1.297298 1.220499 1.392880 1.206062 0.996664 1.156284 1.283831 1.214917 1.321953 1.357850 1.285920 1.208833 1.053454 1.243955 1.390167 1.078500 1.153591 1.148638 1.359603 1.259376 1.292685 1.339232 1.308192 1.375414 1.503190 1.470408 1.351261 1.449447 1.309412 1.679365 1.696198 1.195683 1.267025 1.330910 1.404664 1.319101 1.682826 1.511214 1.445952 1.762972 1.560299 1.505816 1.472195 1.945964 1.847194 2.039211 2.101282 1.912240 2.155959 2.642112 1.752684 2.459657 2.324610 1.717768 1.820362 2.295274 2.016972 2.159695 1.960953 2.257046 2.037928 2.127846 1.954768 2.115288 1.761364 1.907013 2.155929 2.206841 2.595702 2.956174 2.883835 2.809848 3.035303 3.118542 2.906645 3.016705 2.928000 3.022313 2.840666 3.086846 2.987192 2.968718 2.626686 2.571041 2.724296 2.686835 2.664833 2.617420 2.718129 2.676620 2.736543 2.773557 2.781429 2.753725 2.713656 2.749973 2.798803 2.844002 2.671205 2.756803 2.727389 2.794233 2.747478 2.868841 2.950018 2.952178 2.970951 2.927609 3.045450 5.289265 5.429534 57.408516 57.417822 57.408729 57.409604 57.400611 57.383980 57.394209 57.398274 57.392250 57.389017 57.378861 57.378363 105.841578 105.844838 6.180022916602D+02 PT2830.500S Fri Feb 2 03:08:59 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 35 36 37 38 O O 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 H H H H H H -0.251055 -0.251107 0.364964 -0.437887 -0.435534 0.388166 -0.377208 -0.804539 -0.427137 -0.391181 -0.755949 -0.346534 -0.711012 -0.722832 0.193376 0.227558 0.222813 0.193059 0.195715 0.236463 0.230298 0.222804 0.214759 0.197325 0.196687 0.202868 0.205645 0.215510 0.238717 0.238533 0.219097 0.220957 0.219151 0.212079 0.217521 0.210052 0.210191 0.217665 0.00000 -9.91347 -9.89058 -9.88585 -9.88583 -9.88336 -9.88179 -9.87704 -9.87339 -9.87079 -0.95799 -0.89533 -0.75394 -0.70912 -0.68661 -0.66868 -0.62187 -0.61061 -0.60746 -0.59548 -0.53869 -0.52134 -0.50755 -0.46178 -0.45070 -0.43371 -0.41310 -0.40114 -0.39793 -0.38877 -0.38308 -0.37427 -0.35376 -0.35316 -0.35099 -0.34662 -0.34010 -0.33029 -0.32587 -0.31914 -0.31891 -0.31389 -0.29347 -0.28446 -0.27942 -0.27681 -0.27238 -0.27076 -0.26212 -0.24749 -0.20615 -0.20123 0.05599 0.06315 0.06938 0.08712 0.09706 0.10316 0.10995 0.11626 0.12060 0.12318 0.12503 0.13819 0.13958 0.14515 0.14974 0.15343 0.15515 0.16156 0.16550 0.17368 0.17923 0.18116 0.18659 0.19010 0.19159 0.19567 0.20300 0.20693 0.20883 0.21147 0.21702 0.22394 0.23034 0.23122 0.24179 0.25220 0.25850 0.25903 0.26978 0.27554 0.28531 0.29644 0.30014 0.31026 0.31866 0.32141 0.32722 0.33397 0.34455 0.35366 0.35849 0.36794 0.38002 0.39366 0.39511 0.40213 0.41251 0.41934 0.42893 0.43455 0.44227 0.47151 0.48464 0.49312 0.51371 0.52069 0.52460 0.55436 0.57512 0.59484 0.61824 0.63409 0.67441 0.69713 0.76783 0.82685 0.84575 0.86852 0.87913 0.89744 0.89834 0.94086 0.95486 0.96313 0.97153 0.97562 0.98964 0.99647 1.02508 1.04841 1.06133 1.06802 1.07385 1.09136 1.09734 1.10034 1.10522 1.11539 1.12565 1.14563 1.16325 1.16437 1.17940 1.18835 1.21676 1.22110 1.25192 1.27015 1.27239 1.28468 1.30240 1.33190 1.33424 1.42609 1.48009 1.52264 1.77373 1.84836 22.45373 22.49543 22.56991 22.59714 22.60409 22.63076 22.64011 22.65879 22.66477 22.68781 22.69724 22.70629 41.56715 41.59910 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 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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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 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 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13240 0.85932 0.94266 0.92942 1.04708 1.28320 1.07894 0.26888 0.43071 0.29453 1.13239 0.85932 0.94236 0.93047 0.99441 1.23552 1.17950 0.21347 0.40954 0.37077 1.17436 0.81400 0.72641 0.47683 0.85209 0.86801 0.85543 -0.03072 -0.00686 -0.03978 1.17443 0.81401 0.74021 0.65328 0.74117 0.89644 0.94039 0.06591 0.16724 0.20892 1.17441 0.81402 0.73886 0.65684 0.74605 0.91209 0.92530 0.08628 0.19547 0.16406 1.17467 0.81382 0.76610 0.43694 0.81598 0.91652 0.68341 -0.01540 0.03216 0.00512 1.17430 0.81414 0.72157 0.64590 0.91840 0.85769 0.87990 0.14572 0.05855 0.13209 1.17424 0.81427 0.72121 0.72824 0.88532 0.90160 0.92193 0.17345 0.20501 0.24222 1.17429 0.81410 0.72702 0.64119 0.87283 0.86861 0.92653 0.13346 0.06083 0.19302 1.17429 0.81427 0.72299 0.61706 0.90228 0.86270 0.89079 0.17513 0.07705 0.16596 1.17421 0.81428 0.72563 0.68954 0.91652 0.87846 0.93021 0.21353 0.15054 0.23264 1.17427 0.81428 0.72343 0.60922 0.88471 0.84269 0.93373 0.10721 0.06519 0.20083 1.17426 0.81435 0.72444 0.69075 0.91618 0.87277 0.90933 0.22856 0.14978 0.21644 1.17426 0.81435 0.72382 0.69210 0.88468 0.90008 0.91383 0.17414 0.19815 0.22972 0.51521 0.29996 0.51589 0.25950 0.51750 0.24819 0.51545 0.30303 0.51306 0.30775 0.51172 0.25004 0.51044 0.26741 0.50961 0.27172 0.51034 0.28047 0.51102 0.29256 0.51100 0.29298 0.51581 0.26598 0.51612 0.28745 0.51290 0.27466 0.50797 0.25909 0.50776 0.25882 0.51237 0.26803 0.51251 0.26919 0.51046 0.27468 0.51103 0.28144 0.51144 0.27385 0.51118 0.28202 0.51115 0.28203 0.51140 0.27319 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O 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 H H H H H H -0.267127 -0.267748 0.310218 -0.402001 -0.413379 0.370684 -0.348259 -0.767496 -0.411871 -0.402514 -0.725564 -0.355572 -0.696878 -0.705127 0.184834 0.224611 0.234310 0.181516 0.179193 0.238237 0.222152 0.218667 0.209193 0.196420 0.196024 0.218210 0.196436 0.212444 0.232937 0.233420 0.219596 0.218307 0.214861 0.207532 0.214712 0.206797 0.206816 0.215408 0.00000 5.27409357e-01 6.39987512e-01 5.70815028e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3405 1.6267 0.1451 2.1129 -85.7586 -86.2922 -91.4944 0.1420 -1.0689 0.5938 2.0898 1.5562 -3.6460 0.1420 -1.0689 0.5938 -11.7805 20.4549 -4.0651 -2.3261 9.8093 1.3746 5.3644 3.6023 0.9174 -2.3160 -2676.7689 -1613.5680 -422.3972 -42.4145 8.3230 -13.8539 -10.8267 -1.6241 -10.8531 -735.0638 -497.6751 -340.6208 -6.5968 6.2107 -2.7729 0 -621.2814372 3.313E-9 8.279E-6 1.553706,1.1570248,-2.7107309,0.10554,-0.7946651,0.441461 C01 [X(C12H24O2)] 0.5274094 0.6399875 0.0570815 @ 0.000002228 -0.000009427 -0.000004818 0.000017687 -0.000015505 0.000010644 -0.000014845 -0.000007989 0.000005429 0.000009874 0.000004561 0.000009461 0.000006034 0.000007768 -0.000016278 -0.000031598 0.000021217 -0.000010164 0.000008214 0.000002612 -0.000006832 0.000007069 0.000006121 -0.000006159 0.000006367 0.000011190 0.000009679 -0.000003306 0.000012467 0.000009475 0.000002493 0.000017587 -0.000001003 0.000012044 0.000002004 -0.000000424 0.000002991 -0.000021133 -0.000000763 -0.000014592 -0.000009307 0.000011580 0.000001534 -0.000006264 -0.000007273 -0.000007368 -0.000003121 -0.000004822 -0.000004427 0.000004804 0.000002375 0.000009531 -0.000002110 -0.000004760 -0.000006226 -0.000004559 0.000000783 -0.000000129 0.000000483 -0.000004721 -0.000000800 0.000003225 -0.000016885 -0.000003584 0.000000442 -0.000008110 0.000008135 -0.000008203 -0.000010891 -0.000003423 -0.000001298 0.000008048 0.000002627 0.000002764 0.000005229 0.000002615 0.000001828 -0.000007376 -0.000003118 -0.000010877 -0.000005346 -0.000006473 -0.000009145 0.000003090 0.000007786 -0.000006714 -0.000001403 0.000003964 0.000002259 -0.000005167 -0.000002213 0.000002591 0.000004989 -0.000004242 -0.000002645 0.000009371 0.000002722 0.000004929 0.000007424 -0.000007590 -0.000003384 0.000001132 -0.000001455 0.000003037 -0.000005898 0.000003935 0.000003237 0.000005353 0.000001132 -0.000000462 0.000014056 -0.000003595 0.000007017 0.000010976 176.12719999999996 AuxInfo=1/0/N:13,14,8,11,10,12,7,9,4,5,3,6,1,2/E:(9,10)(13,14)/rA:38OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s3;s3;s6;s7;s6;s9;s10;s12;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000240151 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:13,14,8,11,10,12,7,9,4,5,3,6,1,2/E:(9,10)(13,14)/rA:38OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s3;s3;s6;s7;s6;s9;s10;s12;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18241.inp" -scrdir="/scratch/" chk=000240151-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 000240151 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 16 16 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 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000124 0.000031 0.017415 0.006098 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.104114e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1024.9957312944 188 432 188 56 56 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:13,14,8,11,10,12,7,9,4,5,3,6,1,2/E:(9,10)(13,14)/rA:38OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s3;s3;s6;s7;s6;s9;s10;s12;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.431568 0.000000 2.511780 2.506801 0.000000 1.474807 2.865088 1.554644 0.000000 2.863473 1.474600 1.551247 2.479650 0.000000 1.478794 1.478298 2.967206 2.477508 2.472880 0.000000 3.032400 3.061550 1.558282 2.534056 2.580235 3.631388 0.000000 3.844133 3.844221 1.547083 2.522204 2.524375 4.338663 2.568563 0.000000 2.408739 2.410988 4.248919 3.760432 3.760350 1.538601 4.485601 5.726736 0.000000 4.417504 3.695095 2.640627 3.962493 3.130906 4.684382 1.545683 3.217243 5.416084 0.000000 2.490514 2.491182 3.765828 3.095155 3.085649 1.543613 4.830999 4.794250 2.555410 5.876173 0.000000 2.936787 2.933459 4.448991 4.211239 4.212287 2.592361 4.131186 5.996059 1.543478 4.888704 3.955205 0.000000 5.357558 4.881638 3.989047 5.084650 4.582760 5.749857 2.557807 4.572250 6.188315 1.544945 7.096137 5.304782 0.000000 4.343655 4.346421 5.989075 5.694458 5.699830 3.952735 5.569011 7.535802 2.557614 6.200704 5.111681 1.543520 6.381137 0.000000 2.136164 3.308489 2.198943 1.112338 2.777511 2.808806 3.502931 2.676814 4.226677 4.815399 2.827695 4.982529 6.056204 6.431633 0.000000 2.050605 3.841541 2.208670 1.104056 3.462675 3.373788 2.716605 2.869638 4.441947 4.227296 4.045504 4.673126 5.119573 6.078445 1.799303 0.000000 3.850166 2.051925 2.213757 3.468247 1.102079 3.371600 2.813612 2.873500 4.449921 2.769939 4.026153 4.690932 4.234290 6.103259 3.816548 4.352575 0.000000 3.286557 2.135966 2.190723 2.762553 1.112235 2.789726 3.535294 2.679038 4.214048 4.124048 2.800440 4.973598 5.621334 6.427112 2.595526 3.805170 1.792749 0.000000 3.459960 4.060489 2.171305 2.776312 3.518600 4.386972 1.111431 2.748100 5.223249 2.173179 5.529191 4.810133 2.738913 6.185239 3.738440 2.504986 3.822477 4.342780 0.000000 2.582007 2.767464 2.175018 2.664808 2.858230 3.145097 1.106282 3.503677 3.676628 2.170637 4.550452 3.107735 2.800576 4.501082 3.733269 2.868831 3.201729 3.875229 1.777460 0.000000 4.691359 4.196538 2.205734 3.501370 2.792262 4.992222 2.863649 1.105200 6.320750 2.938517 5.497271 6.483347 4.310375 8.001053 3.704561 3.887104 2.700300 3.010757 3.150697 3.890260 0.000000 4.202454 4.683705 2.197433 2.802492 3.498363 4.997566 2.796236 1.106360 6.317879 3.547656 5.519495 6.467199 4.648920 7.981420 3.033120 2.706986 3.878453 3.715072 2.513470 3.757939 1.784822 0.000000 4.094303 4.115240 2.207823 2.749042 2.777459 4.461036 3.538862 1.107288 5.959034 4.239339 4.546261 6.486511 5.648124 8.025847 2.432074 3.221767 3.255903 2.464909 3.756621 4.352130 1.784643 1.789262 0.000000 2.638867 3.366983 4.896276 4.077108 4.588914 2.148975 5.195276 6.319954 1.107401 6.288397 2.750287 2.182646 7.014130 2.793922 4.430669 4.612502 5.396146 4.914823 5.780351 4.375946 7.038840 6.808524 6.470104 0.000000 3.366205 2.650180 4.901783 4.593624 4.084613 2.150242 5.217096 6.327194 1.107489 5.946491 2.746887 2.183644 6.764965 2.797570 4.934654 5.393105 4.624932 4.428213 6.069666 4.467589 6.813466 7.042944 6.485525 1.785073 0.000000 4.522427 3.208231 2.929062 4.279760 2.832571 4.431179 2.184404 3.676225 5.066985 1.107318 5.594665 4.590220 2.172153 5.848564 5.058461 4.776408 2.212669 3.846496 3.091425 2.498091 3.322198 4.263337 4.549285 6.051361 5.409642 0.000000 5.067789 4.324633 2.871166 4.324152 3.414039 5.355275 2.194893 2.875872 6.274117 1.108477 6.365716 5.900179 2.176455 7.258847 5.015884 4.566006 2.935684 4.218975 2.568768 3.096425 2.284815 3.166813 3.886457 7.133746 6.774903 1.778915 0.000000 2.793655 2.816270 3.442428 2.836809 2.847334 2.218496 4.765334 4.156270 3.530254 5.802450 1.103268 4.799382 7.146483 6.076014 2.239757 3.814968 3.817316 2.236876 5.396323 4.736223 4.880335 4.902194 3.708283 3.763547 3.774409 5.607154 6.108810 0.000000 2.739438 3.437273 4.507699 3.507140 4.076959 2.176077 5.507652 5.518990 2.782527 6.695019 1.103493 4.233819 7.826696 5.213433 3.173985 4.261736 5.067801 3.807023 6.071233 5.137281 6.335014 6.104192 5.235996 2.516765 3.075907 6.503001 7.225147 1.785095 0.000000 3.438131 2.720285 4.480037 4.071941 3.463920 2.176749 5.500672 5.486429 2.806775 6.344353 1.103556 4.248573 7.578386 5.240511 3.819246 5.074841 4.200693 3.112429 6.319967 5.196933 6.040186 6.325970 5.212311 3.119727 2.539866 5.881477 6.834689 1.786012 1.795872 0.000000 3.307539 2.564178 4.160518 4.321948 3.777420 2.820582 3.700253 5.673174 2.168973 4.148094 4.247625 1.105594 4.561881 2.186940 5.142054 4.870497 4.018028 4.662433 4.526989 2.749594 5.985194 6.225457 6.249717 3.087751 2.522813 3.695425 5.173531 4.971913 4.771117 4.431337 0.000000 2.564715 3.295151 4.151581 3.768171 4.313338 2.817573 3.667778 5.662548 2.168385 4.621772 4.247674 1.105716 4.921915 2.185418 4.659863 3.990506 4.880727 5.122506 4.131036 2.597329 6.237107 5.957584 6.231001 2.521752 3.088093 4.579329 5.631875 4.961207 4.430818 4.784098 1.777720 0.000000 5.150863 4.761253 4.304331 5.181601 4.799104 5.505598 2.810205 5.184604 5.677034 2.196871 6.960937 4.592022 1.106309 5.506200 6.226813 5.217949 4.559431 5.895742 3.068556 2.599231 5.081011 5.297881 6.224059 6.472164 6.259772 2.537002 3.102785 7.178699 7.618489 7.419781 3.877961 4.211069 0.000000 5.648813 5.585472 4.274938 5.230320 5.172947 6.285859 2.827707 4.658472 6.788875 2.200038 7.607117 5.913123 1.106637 6.996781 6.204038 5.037920 4.957689 6.154603 2.550040 3.189500 4.476231 4.469555 5.765022 7.507283 7.483161 3.101491 2.541144 7.589071 8.256849 8.208072 5.315567 5.348771 1.785620 0.000000 6.341345 5.566106 4.831138 6.054969 5.232828 6.588572 3.526310 5.273398 6.995146 2.204980 7.901461 6.089695 1.105606 7.074856 6.975565 6.157364 4.678073 6.241361 3.770046 3.807057 4.807557 5.410522 6.325603 7.887936 7.456716 2.516314 2.525895 7.938053 8.699955 8.283767 5.233133 5.828514 1.787701 1.787976 0.000000 4.974623 4.522674 6.502998 6.312290 5.957602 4.270640 6.197401 8.037414 2.825941 6.688242 5.257382 2.201112 6.949876 1.106966 6.958560 6.836266 6.267305 6.612989 6.936208 5.187676 8.429853 8.599833 8.464393 3.160104 2.611895 6.167910 7.718162 6.268827 5.421441 5.151104 2.553368 3.112176 6.107095 7.680013 7.537092 0.000000 4.510725 4.974299 6.494924 5.942773 6.310769 4.267323 6.175549 8.027391 2.825104 6.991029 5.256429 2.200596 7.190230 1.107010 6.606395 6.234518 6.853286 6.944784 6.680689 5.105953 8.608925 8.404365 8.448133 2.607008 3.164091 6.735376 8.031668 6.258944 5.122298 5.458427 3.112860 2.550071 6.322845 7.700711 7.961882 1.786840 0.000000 5.000147 5.000621 6.416728 6.251131 6.256771 4.782543 5.734811 7.941758 3.523290 6.213374 6.065446 2.200365 6.123461 1.105700 7.100870 6.520953 6.549668 7.097873 6.271751 4.645790 8.337702 8.311311 8.551972 3.810283 3.813617 5.913881 7.311219 6.971189 6.214452 6.236650 2.537949 2.536625 5.139517 6.709834 6.753569 1.786720 1.786630 0.000000 C12H24O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:13,14,8,11,10,12,7,9,4,5,3,6,1,2/E:(9,10)(13,14)/rA:38OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s3;s3;s6;s7;s6;s9;s10;s12;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7957279 0.4991114 0.3593084 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= 43144 LenC2= 8305 LenP2D= 27300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.53D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 186 187 187 187 187 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -620.907957165229 -621.021648125168 -0.113690959940 -621.274098184465 -0.252450059297 -621.276452821023 -0.002354636558 -621.281560134638 -0.005107313615 -621.281663766085 -0.000103631447 -621.281669573606 -0.000005807521 -621.281454537891 0.000215035714 -621.281454768599 -0.000000230708 -621.281454910944 -0.000000142345 -621.281455027369 -0.000000116425 -621.281455030263 -0.000000002894 -621.281455030503 -0.000000000241 -621.281455030492 0.000000000012 -621.281455030484 0.000000000008 -621.281455030 15 6.180022097779e+02 -3.496660341737e+03 1.232380945634e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327035. IVT= 127234 IEndB= 127234 NGot= 939524096 MDV= 781572602 LenX= 781572602 LenY= 781536817 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= 17766 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161210747. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 7.39D-15 1.00D-09 XBig12= 1.17D+02 1.99D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 7.39D-15 1.00D-09 XBig12= 1.40D+01 4.45D-01. 114 vectors produced by pass 2 Test12= 7.39D-15 1.00D-09 XBig12= 2.05D-02 1.26D-02. 113 vectors produced by pass 3 Test12= 7.39D-15 1.00D-09 XBig12= 4.68D-06 1.41D-04. 43 vectors produced by pass 4 Test12= 7.39D-15 1.00D-09 XBig12= 2.00D-10 1.12D-06. 3 vectors produced by pass 5 Test12= 7.39D-15 1.00D-09 XBig12= 7.29D-15 5.96D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 501 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.008 -1.258 139.271 1.179 0.170 114.190 215.342 -3.972 202.455 0.729 -1.633 203.678 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2406.400S Fri Feb 2 03:19:19 2018 -18.75680 -18.75671 -9.99375 -9.93870 -9.93773 -9.91347 -9.89059 -9.88585 -9.88583 -9.88335 -9.88179 -9.87704 -9.87339 -9.87078 -0.95799 -0.89533 -0.75395 -0.70912 -0.68661 -0.66868 -0.62187 -0.61061 -0.60746 -0.59548 -0.53869 -0.52134 -0.50755 -0.46178 -0.45070 -0.43371 -0.41310 -0.40114 -0.39793 -0.38877 -0.38308 -0.37427 -0.35376 -0.35317 -0.35099 -0.34662 -0.34010 -0.33029 -0.32587 -0.31914 -0.31891 -0.31389 -0.29347 -0.28446 -0.27942 -0.27681 -0.27238 -0.27076 -0.26212 -0.24750 -0.20615 -0.20124 0.05599 0.06315 0.06938 0.08712 0.09706 0.10317 0.10995 0.11626 0.12060 0.12319 0.12503 0.13819 0.13958 0.14515 0.14975 0.15343 0.15515 0.16156 0.16550 0.17368 0.17923 0.18116 0.18659 0.19011 0.19159 0.19567 0.20300 0.20693 0.20883 0.21147 0.21702 0.22394 0.23034 0.23122 0.24179 0.25220 0.25850 0.25903 0.26978 0.27554 0.28531 0.29644 0.30014 0.31026 0.31866 0.32142 0.32722 0.33397 0.34456 0.35366 0.35849 0.36794 0.38001 0.39366 0.39511 0.40212 0.41251 0.41934 0.42893 0.43456 0.44226 0.47151 0.48464 0.49312 0.51370 0.52069 0.52460 0.55436 0.57512 0.59482 0.61825 0.63408 0.67440 0.69714 0.76783 0.82685 0.84575 0.86852 0.87912 0.89745 0.89834 0.94086 0.95486 0.96313 0.97152 0.97561 0.98965 0.99647 1.02508 1.04841 1.06133 1.06802 1.07385 1.09136 1.09734 1.10034 1.10522 1.11539 1.12565 1.14563 1.16325 1.16437 1.17940 1.18835 1.21676 1.22111 1.25192 1.27015 1.27239 1.28468 1.30240 1.33189 1.33424 1.42610 1.48009 1.52264 1.77373 1.84837 22.45372 22.49543 22.56991 22.59714 22.60409 22.63076 22.64011 22.65879 22.66477 22.68780 22.69724 22.70629 41.56714 41.59910 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O 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 H H H H H H -0.267140 -0.267750 0.310067 -0.401998 -0.413293 0.370727 -0.348109 -0.767559 -0.411854 -0.402564 -0.725572 -0.355600 -0.696861 -0.705095 0.184856 0.224602 0.234305 0.181505 0.179171 0.238212 0.222164 0.218686 0.209207 0.196413 0.196018 0.218220 0.196439 0.212451 0.232933 0.233419 0.219592 0.218306 0.214856 0.207530 0.214711 0.206791 0.206811 0.215402 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O C C C C C C C C C C C C -0.267140 -0.267750 0.310067 0.007460 0.002516 0.370727 0.069274 -0.117501 -0.019423 0.012095 -0.046769 0.082298 -0.059764 -0.076090 0.00000 5.42001370e-01 -6.28198706e-01 -5.25075281e-02 1.50007572e+02 -1.25752776e+00 1.39271362e+02 1.17903046e+00 1.70057486e-01 1.14189969e+02 -15.5250 -10.6330 -7.4520 -0.0009 -0.0008 -0.0007 36.2550 58.6227 66.2724 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.7596 58.3386 66.2373 72.7351 93.3049 119.6796 160.8490 168.8863 183.5310 213.2963 224.5249 233.8544 242.5828 263.9357 282.6500 289.4028 319.9359 349.4484 377.2460 399.0855 412.5815 455.1998 482.2615 507.2522 552.0223 654.1188 698.9013 718.9308 735.6068 772.5195 777.9749 858.8478 876.3234 879.2355 889.6759 894.1577 938.2241 941.9379 952.6956 978.6967 990.1179 1008.2535 1035.0386 1036.7847 1047.6006 1056.5861 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