Gaussian 09 GINC-KIMIK2065 CBGUSER 000017703 EM64L-G09RevD.01 22-Apr-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 136.1064 0 1 AuxInfo=1/0/N:11,7,9,6,5,8,4,3,10,2,1/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5;s6;s1s8;s9;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17723.inp" -scrdir="/scratch/" chk=000017703.chk nprocshared=4 mem=3GB #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 000017703 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 10 33 3 4 7 12 5 13 14 6 15 16 8 17 18 9 19 20 21 22 23 10 24 25 11 26 27 28 29 30 31 32 1.4219 0.9723 1.5439 1.5449 1.5333 1.0977 1.5335 1.098 1.0956 1.5321 1.0964 1.0985 1.5301 1.0955 1.0947 1.5299 1.0964 1.0948 1.0945 1.095 1.0955 1.5227 1.0975 1.0976 1.5204 1.0962 1.0963 1.0945 1.0941 1.0947 1.0947 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|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 10 3 3 3 4 4 7 2 2 2 5 5 13 2 2 2 6 6 15 3 3 3 8 8 17 4 4 4 9 9 19 2 2 2 21 21 22 5 5 5 10 10 24 6 6 6 11 11 26 1 1 1 8 8 28 9 9 9 30 30 31 1 2 2 2 2 2 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 33 4 7 12 7 12 12 5 13 14 13 14 14 6 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 21 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 8 28 29 28 29 29 30 31 32 31 32 32 107.5867 111.7337 111.7877 107.6919 108.8821 108.6235 108.0003 113.639 108.5177 110.2953 108.5777 109.9741 105.4878 113.8537 110.8033 108.1462 109.8212 108.2414 105.5955 113.1604 109.8714 110.5134 108.3619 107.6013 107.1169 111.1863 109.6848 110.4728 109.8598 108.1089 107.4426 112.2263 110.7914 110.3186 108.312 107.4069 107.6108 113.6629 109.7487 109.4458 109.0889 109.097 105.4717 111.4871 109.8464 109.8844 109.2216 109.0577 107.2425 108.7171 108.6827 108.269 111.5528 110.9824 108.5552 110.9862 111.0238 110.257 108.3142 108.0897 108.0635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 4 4 4 7 7 7 12 12 12 3 3 3 7 7 7 12 12 12 3 3 3 4 4 4 12 12 12 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 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 2 2 2 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 8 8 8 8 8 8 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57.0023 178.2163 -64.0308 179.0231 59.1908 -62.0018 -58.1554 -177.9877 60.8197 56.5871 -63.2452 175.5622 60.0832 -60.4463 179.8226 -61.494 177.9765 58.2454 -178.4025 61.068 -58.663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 198 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 33 33 33 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= 6105 NPrTT= 29700 LenC2= 5704 LenP2D= 18941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.49D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00246 0.00301 0.00322 0.00334 0.00370 0.00383 0.00419 0.00496 0.00608 0.03205 0.03293 0.03493 0.03533 0.03539 0.03564 0.03618 0.04675 0.04715 0.04724 0.04832 0.04852 0.04883 0.04911 0.05048 0.05229 0.05415 0.05498 0.05538 0.05609 0.05898 0.08297 0.08377 0.08405 0.08487 0.08709 0.08965 0.11918 0.12133 0.12211 0.12243 0.12299 0.12553 0.12620 0.14055 0.15828 0.15996 0.16002 0.16007 0.16008 0.16066 0.16175 0.17264 0.17885 0.21089 0.21911 0.21938 0.22103 0.22465 0.23696 0.23997 0.28131 0.28971 0.29136 0.29339 0.29424 0.29829 0.30297 0.31087 0.31728 0.33644 0.33863 0.33948 0.33975 0.34008 0.34073 0.34105 0.34119 0.34156 0.34181 0.34210 0.34246 0.34258 0.34274 0.34276 0.34283 0.34312 0.34327 0.34578 0.34697 0.35238 0.43271 0.53541 RFO step: Lambda=-2.04034790D-07. 1 2 3 0.00249055 0.00000234 0.00000000 0.00000099 0.00000010 0.00000010 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 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 2.78559 1.87220 2.94269 2.93565 2.92658 2.10225 2.92400 2.09843 2.09538 2.92136 2.09713 2.09848 2.92304 2.09530 2.09522 2.92132 2.09889 2.09612 2.09047 2.09072 2.09024 2.90818 2.09335 2.10066 2.91785 2.09651 2.09641 2.10217 2.08536 2.09110 2.09109 2.08930 1.89493 1.98265 1.95177 1.85426 1.92870 1.86661 1.87288 2.02167 1.88764 1.90824 1.89522 1.89446 1.84897 2.00435 1.91319 1.88787 1.91038 1.89407 1.84725 1.95770 1.91914 1.91715 1.90798 1.90061 1.85851 1.97141 1.90716 1.92198 1.90495 1.90052 1.85406 1.94689 1.94249 1.93423 1.88181 1.87288 1.88257 1.96772 1.91928 1.90582 1.89765 1.90844 1.86192 1.97285 1.90403 1.90546 1.91169 1.91287 1.85307 1.96949 1.93208 1.81703 1.92217 1.93124 1.88792 1.93606 1.93819 1.94738 1.87733 1.88131 1.88071 -1.01910 1.14419 -3.11405 1.05094 -3.10113 -1.09546 -1.14692 0.98419 2.98987 3.09816 -1.05392 0.95176 1.04620 -1.11257 -3.11894 -3.02695 1.09746 -0.90891 -0.99382 3.13059 1.12422 1.19390 -0.90867 -3.00363 -1.03322 -3.13579 1.05243 -3.06246 1.11816 -0.97680 3.10382 0.97675 -1.06307 0.97675 -1.15033 3.09304 -1.02573 3.13038 1.09056 3.04076 0.91678 -1.11344 -1.08216 3.07704 1.04682 0.92611 -1.19788 3.05508 3.13274 1.01195 -1.02544 -1.01701 -3.13780 1.10800 1.00697 -1.11382 3.13197 -3.13504 -1.00371 1.01428 -1.00981 1.12152 3.13951 1.00716 3.13849 -1.12671 -3.10951 1.00493 -1.08152 -0.97650 3.13794 1.05149 1.05015 -1.11859 3.07814 1.03911 -1.04763 3.13699 -1.08791 3.10853 1.00996 -3.11435 1.08209 -1.01647 -0.00018 0.00005 -0.00010 -0.00002 0.00000 0.00005 -0.00001 0.00001 0.00002 -0.00005 0.00005 0.00001 -0.00005 0.00003 0.00002 0.00001 0.00002 0.00000 0.00002 0.00002 0.00000 0.00000 0.00003 0.00002 0.00000 0.00001 0.00001 0.00004 0.00003 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00002 -0.00005 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00007 -0.00001 -0.00004 -0.00004 0.00000 0.00002 -0.00004 0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00007 0.00002 0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 0.00003 -0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -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 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 -0.00011 0.00012 0.00018 0.00005 -0.00011 -0.00008 0.00006 -0.00005 0.00011 -0.00004 0.00005 -0.00001 -0.00003 0.00003 0.00008 -0.00005 -0.00002 -0.00005 0.00002 0.00006 0.00015 0.00004 0.00008 0.00009 0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00001 0.00002 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-0.00042 -0.00044 -0.00027 -0.00053 -0.00055 -0.00038 -0.00039 -0.00042 -0.00025 -0.00010 -0.00032 -0.00029 -0.00004 -0.00026 -0.00023 -0.00027 -0.00049 -0.00047 0.00024 0.00013 0.00020 0.00015 0.00004 0.00011 0.00010 -0.00001 0.00006 -0.00011 0.00013 -0.00028 -0.00014 -0.00004 0.00017 -0.00002 -0.00002 0.00007 -0.00015 0.00010 -0.00002 -0.00005 0.00006 0.00000 -0.00002 0.00005 -0.00002 0.00007 0.00002 -0.00004 -0.00015 0.00005 0.00003 0.00000 -0.00001 0.00001 0.00006 0.00007 0.00000 0.00001 0.00003 -0.00010 0.00001 -0.00007 -0.00007 -0.00017 0.00014 0.00019 0.00006 -0.00012 -0.00021 0.00017 -0.00002 0.00014 0.00006 0.00002 -0.00019 -0.00012 0.00015 0.00009 -0.00008 -0.00003 -0.00007 0.00011 0.00020 -0.00013 -0.00023 0.00002 0.00010 0.00008 0.00004 -0.00001 -0.00002 0.00000 -0.00008 0.00001 0.00005 0.00005 -0.00010 0.00011 -0.00002 0.00011 -0.00017 0.00008 0.00000 -0.00011 0.00003 0.00003 0.00004 0.00001 0.00007 -0.00006 0.00026 -0.00023 -0.00004 0.00002 -0.00010 -0.00007 0.00000 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-0.00037 -0.00044 -0.00030 -0.00018 -0.00025 -0.00011 -0.00108 -0.00110 -0.00093 -0.00086 -0.00088 -0.00071 -0.00103 -0.00106 -0.00089 0.00016 0.00014 0.00015 0.00019 0.00016 0.00017 0.00009 0.00007 0.00008 2.78530 1.87223 2.94254 2.93569 2.92659 2.10230 2.92390 2.09847 2.09541 2.92133 2.09719 2.09852 2.92298 2.09533 2.09524 2.92138 2.09889 2.09608 2.09049 2.09076 2.09026 2.90819 2.09344 2.10077 2.91794 2.09650 2.09641 2.10225 2.08542 2.09111 2.09111 2.08935 1.89495 1.98272 1.95175 1.85428 1.92843 1.86677 1.87295 2.02159 1.88761 1.90804 1.89545 1.89450 1.84904 2.00460 1.91318 1.88761 1.91031 1.89404 1.84737 1.95764 1.91910 1.91719 1.90800 1.90071 1.85845 1.97119 1.90711 1.92211 1.90499 1.90049 1.85422 1.94689 1.94251 1.93417 1.88187 1.87291 1.88252 1.96784 1.91936 1.90582 1.89769 1.90827 1.86183 1.97279 1.90406 1.90545 1.91165 1.91285 1.85318 1.96955 1.93214 1.81714 1.92205 1.93119 1.88787 1.93605 1.93814 1.94736 1.87739 1.88132 1.88074 -1.01530 1.14792 -3.11030 1.04862 -3.10324 -1.09760 -1.14892 0.98241 2.98804 3.09607 -1.05579 0.94985 1.04654 -1.11232 -3.11867 -3.02681 1.09752 -0.90883 -0.99364 3.13069 1.12433 1.19439 -0.90827 -3.00314 -1.03259 -3.13525 1.05306 -3.06191 1.11862 -0.97626 3.10609 0.97906 -1.06070 0.97893 -1.14810 3.09533 -1.02377 3.13238 1.09263 3.04186 0.91800 -1.11246 -1.08095 3.07838 1.04792 0.92740 -1.19646 3.05627 3.13300 1.01201 -1.02532 -1.01683 -3.13781 1.10804 1.00715 -1.11383 3.13201 -3.13523 -1.00397 1.01416 -1.01018 1.12108 3.13921 1.00698 3.13824 -1.12681 -3.11058 1.00383 -1.08245 -0.97736 3.13706 1.05078 1.04912 -1.11965 3.07725 1.03928 -1.04749 3.13714 -1.08773 3.10869 1.01013 -3.11426 1.08216 -1.01640 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000024 0.008757 0.002491 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.702111e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 10 33 3 4 7 12 5 13 14 6 15 16 8 17 18 9 19 20 21 22 23 10 24 25 11 26 27 28 29 30 31 32 1.4741 0.9907 1.5572 1.5535 1.5487 1.1125 1.5473 1.1104 1.1088 1.5459 1.1098 1.1105 1.5468 1.1088 1.1087 1.5459 1.1107 1.1092 1.1062 1.1064 1.1061 1.5389 1.1078 1.1116 1.5441 1.1094 1.1094 1.1124 1.1035 1.1066 1.1066 1.1056 -DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 3 3 3 4 4 7 2 2 2 5 5 13 2 2 2 6 6 15 3 3 3 8 8 17 4 4 4 9 9 19 2 2 2 21 21 22 5 5 5 10 10 24 6 6 6 11 11 26 1 1 1 8 8 28 9 9 9 30 30 31 1 2 2 2 2 2 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 33 4 7 12 7 12 12 5 13 14 13 14 14 6 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 21 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 8 28 29 28 29 29 30 31 32 31 32 32 108.5714 113.5975 111.828 106.2414 110.5063 106.9489 107.308 115.8334 108.1537 109.334 108.5881 108.5448 105.9383 114.8411 109.6174 108.1671 109.4566 108.5223 105.8399 112.168 109.9588 109.8447 109.3193 108.897 106.4845 112.9535 109.2723 110.1213 109.1457 108.8919 106.2301 111.5486 111.2962 110.8234 107.8195 107.3082 107.8634 112.7418 109.9664 109.1957 108.7274 109.3455 106.6801 113.0362 109.0928 109.175 109.5318 109.5992 106.1732 112.8433 110.7 104.108 110.1324 110.6519 108.1699 110.9281 111.0504 111.5766 107.5633 107.7912 107.7565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 33 33 33 4 4 4 7 7 7 12 12 12 3 3 3 7 7 7 12 12 12 3 3 3 4 4 4 12 12 12 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 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 2 2 2 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 8 28 29 5 13 14 5 13 14 5 13 14 6 15 16 6 15 16 6 15 16 21 22 23 21 22 23 21 22 23 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 1 28 29 1 28 29 1 28 29 30 31 32 30 31 32 30 31 -58.3904 65.5573 -178.4221 60.2146 -177.6819 -62.7651 -65.7136 56.3899 171.3067 177.5114 -60.3852 54.5316 59.9428 -63.7456 -178.7022 -173.4317 62.8799 -52.0767 -56.9418 179.3699 64.4132 68.4053 -52.063 -172.0956 -59.1991 -179.6674 60.3 -175.4659 64.0659 -55.9668 177.836 55.9635 -60.9093 55.9634 -65.909 177.2182 -58.7703 179.3573 62.4845 174.2229 52.5277 -63.7956 -62.0033 176.3015 59.9782 53.062 -68.6332 175.0435 179.4929 57.9806 -58.7534 -58.2702 -179.7825 63.4835 57.695 -63.8173 179.4487 -179.6243 -57.5083 58.1142 -57.8577 64.2583 179.8807 57.706 179.822 -64.5556 -178.1618 57.5785 -61.9666 -55.9496 179.7907 60.2457 60.1692 -64.0905 176.3645 59.5369 -60.0248 179.7364 -62.3329 178.1055 57.8667 -178.4391 61.9992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:11,7,9,6,5,8,4,3,10,2,1/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5;s6;s1s8;s9;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.308973 0.000000 4.950132 1.543856 0.000000 6.688601 1.544851 2.556634 0.000000 3.778400 2.575607 1.533506 3.073701 0.000000 6.809557 2.578422 3.051520 1.532108 3.640365 0.000000 6.736695 1.533341 2.547927 2.504173 3.100048 3.900376 0.000000 2.393742 3.942283 2.557103 4.468859 1.530149 4.703780 4.519913 0.000000 7.625829 3.924819 4.470952 2.526297 4.753699 1.529899 5.027715 5.766051 0.000000 1.421892 5.130952 3.923810 5.435378 2.555446 5.727003 5.479135 1.522713 6.535452 0.000000 8.105086 5.099112 5.388311 3.880049 5.704998 2.521124 6.365286 6.440752 1.520360 7.205854 0.000000 7.096414 1.097658 2.149031 2.162051 3.495187 2.826838 2.143878 4.702746 4.223737 6.018482 5.251580 0.000000 5.072877 2.160037 1.097971 3.493653 2.151751 4.051465 2.757935 2.801319 5.516821 4.205621 6.397159 2.460822 0.000000 5.045711 2.181083 1.095570 2.841293 2.167884 2.746767 3.493396 2.757959 4.188218 4.201055 4.828803 2.450581 1.745923 0.000000 6.240366 2.189023 2.874128 1.096412 2.808096 2.165337 2.724086 4.214918 2.737833 4.907113 4.150014 3.077785 3.853245 3.306888 0.000000 7.743532 2.156462 3.490255 1.098504 4.081550 2.146558 2.702789 5.525687 2.733970 6.456566 4.153628 2.458871 4.297900 3.810266 1.748265 0.000000 4.052901 2.834559 2.166536 3.456849 1.095515 4.368382 2.770174 2.144211 5.420026 2.756975 6.528217 3.818812 2.479539 3.071297 3.047410 4.303173 0.000000 4.063318 2.809580 2.174062 2.708134 1.094699 3.140389 3.446441 2.133721 3.983785 2.766700 4.952771 3.795145 3.066856 2.559594 2.183044 3.728495 1.761947 0.000000 7.492832 2.804405 3.364156 2.163609 4.308595 1.096427 4.203337 5.309052 2.163897 6.491448 2.766270 2.609213 4.190469 2.902682 3.070068 2.493858 5.048685 4.015184 0.000000 5.908303 2.845087 2.719612 2.172396 3.125824 1.094804 4.242663 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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 H 1S|2S|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13228 0.85956 0.94400 0.88913 1.11440 1.14782 1.20605 0.32897 0.39317 0.40320 1.17432 0.81411 0.72341 0.56148 0.87208 0.86353 0.88280 0.04992 0.02110 0.06503 1.17427 0.81419 0.72347 0.63476 0.87877 0.90948 0.88289 0.09055 0.16203 0.16388 1.17428 0.81417 0.72412 0.62357 0.90352 0.87950 0.88678 0.16770 0.08111 0.15949 1.17423 0.81424 0.72298 0.60937 0.88256 0.90876 0.89152 0.09679 0.16055 0.14486 1.17426 0.81421 0.72588 0.59919 0.90380 0.88486 0.88749 0.15438 0.09130 0.14433 1.17423 0.81427 0.72581 0.69378 0.91905 0.89520 0.90729 0.23663 0.18989 0.20653 1.17426 0.81416 0.72708 0.60218 0.88531 0.91189 0.88292 0.12988 0.14909 0.13746 1.17426 0.81425 0.72549 0.59264 0.90509 0.87910 0.89053 0.16482 0.07515 0.14641 1.17434 0.81422 0.74455 0.58759 0.81179 0.91257 0.88959 0.10970 0.20131 0.10133 1.17422 0.81433 0.72667 0.66938 0.91965 0.89356 0.90967 0.22426 0.16785 0.20372 0.52300 0.26830 0.51925 0.28557 0.52086 0.26532 0.51997 0.27789 0.51902 0.28910 0.52062 0.26846 0.52111 0.26481 0.51910 0.28096 0.52144 0.27353 0.51667 0.26463 0.51618 0.26919 0.51570 0.26802 0.51610 0.26021 0.51921 0.29643 0.51954 0.28085 0.51951 0.28101 0.52357 0.29029 0.52118 0.26136 0.51573 0.27260 0.51563 0.27291 0.51628 0.26608 0.50029 0.16715 -0.8223 -2.0570 -0.2593 2.2304 -75.4198 -78.0753 -71.4558 -9.6049 -2.1242 0.9688 -0.4362 -3.0917 3.5278 -9.6049 -2.1242 0.9688 1.0589 -9.5905 -1.5455 -18.5482 -53.8070 -16.9300 8.2072 1.4615 -0.2005 -2.3706 -2939.5555 -1266.9487 -265.7149 -171.5967 -99.2619 1.3046 24.7926 6.1884 11.5014 -820.4577 -517.9703 -246.7825 -4.2355 -6.6093 15.7506 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 0 136.1064 AuxInfo=1/0/N:11,7,9,6,5,8,4,3,10,2,1/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5;s6;s1s8;s9;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.467469 0.000000 5.077785 1.557207 0.000000 6.934792 1.553481 2.602877 0.000000 3.885082 2.630393 1.547314 3.184011 0.000000 7.160567 2.611699 3.160214 1.545920 3.815079 0.000000 6.919068 1.548678 2.572289 2.548979 3.200042 3.956364 0.000000 2.510492 3.990292 2.567676 4.618770 1.546808 4.958946 4.582039 0.000000 8.124835 3.981811 4.621826 2.577529 5.014690 1.545898 5.115705 6.144714 0.000000 1.474072 5.198677 3.945103 5.595530 2.569325 5.976133 5.593679 1.538944 6.935762 0.000000 8.715346 5.186511 5.589081 3.958504 6.020948 2.577209 6.477199 6.908642 1.544058 7.697146 0.000000 7.229619 1.112463 2.152088 2.158351 3.537977 2.803335 2.158958 4.719712 4.205998 6.061814 5.245375 0.000000 5.176442 2.176117 1.110440 3.538027 2.173166 4.148294 2.765199 2.765291 5.652254 4.208422 6.580416 2.458359 0.000000 5.179747 2.190367 1.108829 2.870727 2.171411 2.841244 3.519390 2.786385 4.318440 4.216724 5.014930 2.436362 1.771668 0.000000 6.455538 2.191455 2.882521 1.109755 2.882142 2.182734 2.812169 4.343426 2.839965 5.050035 4.271770 3.084471 3.879675 3.288388 0.000000 7.978760 2.173058 3.539210 1.110470 4.179339 2.171108 2.701952 5.661697 2.755242 6.605652 4.205746 2.494415 4.337525 3.866341 1.771282 0.000000 4.181846 2.863228 2.189710 3.501701 1.108784 4.477364 2.852668 2.181014 5.601933 2.800009 6.771282 3.862884 2.548674 3.094138 3.055201 4.319064 0.000000 4.153029 2.898707 2.188209 2.866051 1.108741 3.325987 3.621274 2.175499 4.281296 2.788825 5.278975 3.863789 3.094500 2.522216 2.314280 3.888418 1.776622 0.000000 7.777108 2.805016 3.420716 2.181039 4.426423 1.110686 4.206415 5.483978 2.179376 6.670404 2.802799 2.539432 4.220914 2.955536 3.097093 2.556363 5.118169 4.150721 0.000000 6.280594 2.903872 2.863296 2.190894 3.319607 1.109217 4.341696 4.210169 2.174987 5.203617 2.797029 3.216211 3.883123 2.301444 2.523102 3.094867 4.180223 2.783084 1.775572 0.000000 6.509274 2.209213 2.911114 2.808652 2.967416 4.294975 1.106228 4.375729 5.296565 5.116425 6.726977 3.096937 3.231389 3.933306 2.618151 3.030982 2.328225 3.274876 4.789121 4.584711 0.000000 6.897824 2.206131 2.778196 3.521781 3.480935 4.799979 1.106360 4.617870 6.079556 5.691352 7.363888 2.537337 2.510872 3.763967 3.822644 3.736630 3.062419 4.173353 4.915996 5.067330 1.787972 0.000000 8.001339 2.199951 3.531855 2.806421 4.237412 4.222057 1.106108 5.662428 5.193753 6.650990 6.597924 2.476622 3.745812 4.355594 3.190799 2.497423 3.892146 4.518897 4.370214 4.843538 1.781934 1.788372 0.000000 2.726805 4.282224 2.801767 4.787119 2.188591 4.776127 5.176105 1.107751 5.937338 2.165676 6.470309 4.856365 3.086203 2.562218 4.639739 5.882224 3.100077 2.537315 5.215410 3.867488 5.119523 5.267642 6.212193 0.000000 2.770487 4.252815 2.797410 5.188119 2.181520 5.636029 4.663877 1.111624 6.947705 2.176571 7.735011 4.851094 2.532475 3.123895 5.045334 6.170562 2.531905 3.092586 6.011616 4.966553 4.564767 4.432350 5.765819 1.780369 0.000000 9.025842 4.225183 5.173134 2.798331 5.683114 2.177755 5.157018 6.945629 1.109426 7.769421 2.181827 4.337133 6.139821 5.002735 3.172325 2.514565 6.130161 5.025286 2.532066 3.089425 5.395010 6.160627 4.996111 6.834876 7.680870 0.000000 7.773192 4.288953 4.820950 2.804371 4.869180 2.178780 5.264305 5.990131 1.109370 6.552656 2.182655 4.762835 5.910493 4.645774 2.613193 3.058209 5.369440 3.970460 3.093749 2.530748 5.210664 6.278298 5.411124 5.871292 6.892155 1.774025 0.000000 2.137665 5.329645 4.250236 5.786603 2.806709 6.423137 5.411729 2.187304 7.371850 1.112418 8.297545 6.268170 4.429582 4.769262 5.151720 6.698937 2.578721 3.116708 7.154671 5.794486 4.780465 5.457805 6.444746 3.093528 2.545203 8.102863 6.929801 0.000000 2.045401 5.385224 4.272771 5.470376 2.845685 5.712176 5.899582 2.187245 6.462066 1.103527 7.155602 6.296405 4.779029 4.429477 4.805954 6.478129 3.184236 2.613735 6.521024 4.906337 5.362706 6.188798 6.890225 2.511459 3.098640 7.343656 5.956309 1.794674 0.000000 9.257142 5.322979 5.777975 4.279007 6.459323 2.841549 6.666908 7.327710 2.197546 8.277006 1.106564 5.147233 6.665027 5.118890 4.831357 4.444971 7.243789 5.864024 2.613701 3.156474 7.084441 7.475829 6.725387 6.833511 8.047886 2.548545 3.108503 8.905299 7.842249 0.000000 8.037286 5.379581 5.469083 4.287460 5.757119 2.847228 6.755830 6.428946 2.199090 7.144448 1.106558 5.518586 6.459445 4.774904 4.485687 4.779144 6.613545 4.988766 3.169152 2.614370 6.948881 7.579211 7.045631 5.869008 7.300066 3.108938 2.549169 7.850768 6.556600 1.785484 0.000000 9.524737 6.120507 6.597272 4.776745 6.925459 3.540782 7.313802 7.831494 2.205009 8.501689 1.105611 6.218251 7.615042 6.076648 4.969188 4.879763 7.617798 6.099855 3.818254 3.814755 7.490775 8.257961 7.352376 7.416846 8.707065 2.529103 2.532462 9.073005 7.868592 1.787315 1.786915 0.000000 0.990727 6.604919 5.167918 7.276020 4.127686 7.582009 6.962240 2.682382 8.672392 2.021055 9.301449 7.296706 5.051707 5.328370 6.887291 8.302522 4.340238 4.624718 8.105114 6.739420 6.619689 6.782752 8.063993 2.986106 2.523101 9.534664 8.403730 2.433265 2.876567 9.763300 8.660227 10.168976 0.000000 1.1606907 0.3950104 0.3144489 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= 152 152 152 152 152 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 6105 NPrTT= 29700 LenC2= 5648 LenP2D= 18664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.71D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -468.456227915035 -468.565715345538 -0.109487430503 -468.815793571776 -0.250078226238 -468.817862501538 -0.002068929762 -468.820989174791 -0.003126673253 -468.821025538813 -0.000036364022 -468.821029302820 -0.000003764007 -468.821225118640 -0.000195815820 -468.821225342533 -0.000000223893 -468.821225340885 0.000000001648 -468.821225361133 -0.000000020248 -468.821225361320 -0.000000000186 -468.821225361364 -0.000000000044 -468.821225361373 -0.000000000009 -468.821225361 14 4.669181969028e+02 -2.379998844178e+03 7.991360712053e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181552. IVT= 91612 IEndB= 91612 NGot= 402653184 MDV= 331333493 LenX= 331333493 LenY= 331309336 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.23529020e-01 -8.09276812e-01 -1.02033578e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019280535 0.030632679 -0.001039249 0.003540504 0.006070831 0.009577787 0.001092091 -0.004203945 0.003422217 -0.003342232 -0.003044610 -0.010843340 0.003866704 0.002309618 -0.004143563 -0.000760943 -0.001954132 0.011431084 -0.001111249 -0.004293122 -0.003859239 -0.009090447 -0.004385545 0.000999031 -0.000047068 0.000161889 -0.005490887 -0.012900566 -0.009592884 -0.000238760 -0.004218390 0.004968290 0.002112284 -0.005138355 -0.001742394 -0.006185680 0.004492267 -0.005506772 -0.004196894 -0.002474735 0.006324546 -0.003997320 0.005118840 0.001760160 0.005221940 -0.006165141 -0.003919777 0.002795211 0.000814014 -0.006085763 0.005799326 -0.005634004 0.004035944 0.005383161 -0.003450105 -0.001676423 -0.007093637 0.006492391 0.003723071 -0.003725119 0.003341474 0.002413038 0.005333540 0.005217189 -0.005537826 -0.002348174 -0.005412465 -0.003967481 0.002440516 -0.001372681 0.006534384 -0.002520857 0.005460141 -0.006567508 -0.004672252 -0.005415603 -0.004884880 0.003681497 0.003986243 0.000109069 0.007123718 -0.002347178 -0.010345798 0.009758330 -0.000638736 0.006009349 0.002367833 -0.003550294 -0.000723993 -0.006450156 0.005214284 0.004418187 -0.002837571 -0.004772973 0.006413550 0.002111328 0.009926489 -0.007451752 -0.009916104 0.030632679 0.006344093 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -468.830156378402 -468.830174176576 -0.000017798174 -468.830173985697 0.000000190879 -468.830174418444 -0.000000432747 -468.830174425085 -0.000000006640 -468.830174425874 -0.000000000790 -468.830174425896 -0.000000000021 -468.830174425897 -0.000000000001 -468.830174426 8 4.662104943653e+02 -2.352203399381e+03 7.856767138035e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181552. IVT= 91612 IEndB= 91612 NGot= 402653184 MDV= 331333493 LenX= 331333493 LenY= 331309336 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 -18.751146 -9.936396 -9.896868 -9.892295 -9.891569 -9.887010 -9.886723 -9.884181 -9.883396 -9.878133 -9.877985 -0.916053 -0.738836 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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 H 1S 2S 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 31 H 1S 2S 32 H 1S 2S 33 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 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 H 1S|2S|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13238 0.85948 0.94871 0.90563 1.08082 1.13484 1.21426 0.33397 0.40089 0.42788 1.17436 0.81412 0.72220 0.57544 0.86546 0.85423 0.87942 0.04753 0.01803 0.06671 1.17432 0.81420 0.72248 0.64413 0.87000 0.90407 0.87543 0.08305 0.16018 0.16328 1.17431 0.81420 0.72299 0.63535 0.89628 0.87437 0.88099 0.15068 0.08465 0.15984 1.17428 0.81426 0.72214 0.62265 0.86724 0.90571 0.88480 0.08912 0.17150 0.14377 1.17431 0.81424 0.72464 0.61274 0.89086 0.87935 0.88202 0.14397 0.09871 0.14612 1.17426 0.81430 0.72412 0.70397 0.91361 0.88384 0.90325 0.23773 0.18225 0.21037 1.17431 0.81421 0.72558 0.61408 0.87097 0.90775 0.87966 0.11012 0.15364 0.13919 1.17431 0.81427 0.72402 0.61037 0.89024 0.87413 0.88434 0.14390 0.08769 0.15024 1.17444 0.81422 0.74258 0.60925 0.77366 0.92003 0.87909 0.09788 0.20218 0.11631 1.17426 0.81436 0.72485 0.68494 0.91088 0.88604 0.90195 0.22144 0.17357 0.20477 0.51694 0.29079 0.51399 0.29831 0.51560 0.27789 0.51452 0.29063 0.51361 0.30358 0.51478 0.28172 0.51460 0.28060 0.51324 0.30000 0.51519 0.28636 0.51177 0.27677 0.51137 0.27698 0.51136 0.27492 0.51173 0.27254 0.51282 0.30483 0.51403 0.29301 0.51406 0.29104 0.51517 0.30293 0.51692 0.26818 0.51094 0.27952 0.51083 0.27918 0.51136 0.27300 0.49155 0.17986 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 O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.438850 -0.017492 -0.411132 -0.393659 -0.395472 -0.366938 -0.747703 -0.389505 -0.353526 -0.329642 -0.697070 0.192265 0.187698 0.206509 0.194853 0.182802 0.203501 0.204801 0.186758 0.198450 0.211461 0.211657 0.213722 0.215732 0.182344 0.192952 0.194908 0.181905 0.214901 0.209546 0.209993 0.215637 0.328594 0.00000 -4.09742515e-01 -7.96440532e-01 -1.37820317e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0415 -2.0243 -0.3503 2.3033 -77.4864 -77.2042 -71.8166 -10.3261 -2.6489 0.7276 -1.9840 -1.7018 3.6858 -10.3261 -2.6489 0.7276 -13.8312 -6.5375 -2.3648 -18.8815 -58.8878 -20.5645 7.1347 1.1111 -0.5640 -2.0991 -3375.4971 -1220.2506 -262.7364 -187.9495 -122.3865 36.8896 24.2152 11.6547 12.1002 -874.9105 -580.7916 -240.6937 -4.4392 -4.4839 25.7032 0 -468.8301744 2.982E-9 4.017E-5 -1.475066,-1.2652257,2.7402917,-7.6772243,-1.9693711,0.5409612 C01 [X(C10H22O1)] -0.4097425 -0.7964405 -0.1378203 @ -0.000136486 -0.000044642 0.000140291 0.000063008 0.000084890 -0.000001607 0.000006828 -0.000082273 0.000030778 -0.000040524 0.000019712 -0.000038122 0.000046686 0.000070119 -0.000030111 0.000051957 -0.000005210 0.000015844 -0.000034855 -0.000009616 0.000003261 -0.000066730 -0.000039417 0.000006100 -0.000003830 -0.000008820 0.000036556 0.000171455 0.000075792 -0.000120064 -0.000004151 0.000022452 0.000002146 -0.000018659 0.000004273 -0.000063967 -0.000016202 -0.000024056 -0.000001732 -0.000021945 0.000020656 -0.000013119 0.000030993 0.000031227 0.000033318 0.000004613 -0.000031359 -0.000016226 0.000002190 -0.000022658 0.000017471 -0.000030678 -0.000019416 0.000026360 -0.000011830 0.000002892 -0.000013311 -0.000006583 0.000003776 -0.000001045 0.000002847 0.000009463 0.000006272 0.000006297 -0.000007209 -0.000021492 -0.000006708 0.000002622 -0.000022695 -0.000005320 0.000025203 -0.000016755 0.000015180 -0.000012543 -0.000012222 -0.000000468 -0.000005137 0.000002810 0.000012278 0.000000374 0.000014810 -0.000006395 -0.000042270 0.000033294 -0.000020660 0.000012574 0.000010533 0.000002659 -0.000001433 0.000006031 0.000020875 0.000004724 0.000013883 -0.000004273 0.000004633 0.000030209 -0.000001571 -0.000039324 -0.000057499 136.1064 AuxInfo=1/0/N:11,7,9,6,5,8,4,3,10,2,1/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5;s6;s1s8;s9;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000017703 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,7,9,6,5,8,4,3,10,2,1/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5;s6;s1s8;s9;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6355.inp" -scrdir="/scratch/" chk=000017703-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 000017703 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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| 0.000205 0.000061 0.040762 0.013676 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.200233e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 631.4860185593 154 352 154 45 45 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 33 33 33 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 0 136.1064 AuxInfo=1/0/N:11,7,9,6,5,8,4,3,10,2,1/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5;s6;s1s8;s9;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.467469 0.000000 5.077785 1.557207 0.000000 6.934792 1.553481 2.602877 0.000000 3.885082 2.630393 1.547313 3.184011 0.000000 7.160567 2.611699 3.160213 1.545920 3.815079 0.000000 6.919067 1.548678 2.572289 2.548979 3.200041 3.956364 0.000000 2.510492 3.990292 2.567676 4.618771 1.546808 4.958946 4.582039 0.000000 8.124835 3.981810 4.621826 2.577529 5.014690 1.545897 5.115704 6.144714 0.000000 1.474072 5.198677 3.945103 5.595531 2.569326 5.976133 5.593679 1.538944 6.935762 0.000000 8.715346 5.186511 5.589081 3.958504 6.020949 2.577210 6.477200 6.908643 1.544059 7.697146 0.000000 7.229618 1.112463 2.152088 2.158351 3.537977 2.803335 2.158959 4.719711 4.205997 6.061814 5.245375 0.000000 5.176442 2.176118 1.110441 3.538028 2.173165 4.148294 2.765199 2.765291 5.652254 4.208423 6.580417 2.458359 0.000000 5.179747 2.190368 1.108829 2.870728 2.171411 2.841244 3.519391 2.786385 4.318441 4.216724 5.014931 2.436362 1.771668 0.000000 6.455538 2.191455 2.882521 1.109755 2.882142 2.182734 2.812168 4.343426 2.839964 5.050035 4.271770 3.084471 3.879676 3.288389 0.000000 7.978760 2.173057 3.539210 1.110469 4.179339 2.171108 2.701953 5.661697 2.755241 6.605653 4.205746 2.494415 4.337525 3.866341 1.771282 0.000000 4.181846 2.863228 2.189710 3.501701 1.108784 4.477364 2.852668 2.181013 5.601933 2.800009 6.771282 3.862884 2.548675 3.094139 3.055202 4.319065 0.000000 4.153029 2.898706 2.188208 2.866051 1.108742 3.325986 3.621273 2.175499 4.281296 2.788825 5.278975 3.863788 3.094500 2.522216 2.314280 3.888418 1.776621 0.000000 7.777107 2.805015 3.420716 2.181039 4.426422 1.110686 4.206415 5.483978 2.179376 6.670404 2.802799 2.539432 4.220914 2.955536 3.097094 2.556363 5.118169 4.150721 0.000000 6.280593 2.903872 2.863296 2.190895 3.319607 1.109217 4.341696 4.210169 2.174988 5.203617 2.797029 3.216211 3.883124 2.301444 2.523102 3.094867 4.180223 2.783084 1.775573 0.000000 6.509274 2.209213 2.911115 2.808653 2.967416 4.294975 1.106228 4.375729 5.296565 5.116425 6.726978 3.096937 3.231390 3.933307 2.618151 3.030983 2.328226 3.274876 4.789121 4.584712 0.000000 6.897824 2.206131 2.778196 3.521782 3.480934 4.799980 1.106361 4.617869 6.079556 5.691352 7.363889 2.537337 2.510872 3.763967 3.822645 3.736631 3.062419 4.173353 4.915996 5.067330 1.787972 0.000000 8.001338 2.199951 3.531855 2.806421 4.237412 4.222057 1.106108 5.662428 5.193752 6.650990 6.597924 2.476623 3.745812 4.355595 3.190799 2.497424 3.892146 4.518896 4.370215 4.843538 1.781934 1.788373 0.000000 2.726805 4.282224 2.801767 4.787119 2.188590 4.776127 5.176105 1.107751 5.937338 2.165675 6.470310 4.856364 3.086203 2.562218 4.639739 5.882224 3.100076 2.537315 5.215410 3.867488 5.119523 5.267641 6.212193 0.000000 2.770487 4.252816 2.797411 5.188120 2.181521 5.636029 4.663877 1.111624 6.947706 2.176571 7.735011 4.851094 2.532475 3.123896 5.045335 6.170562 2.531905 3.092586 6.011616 4.966553 4.564768 4.432351 5.765820 1.780369 0.000000 9.025842 4.225182 5.173134 2.798331 5.683115 2.177755 5.157018 6.945630 1.109426 7.769422 2.181827 4.337133 6.139821 5.002736 3.172325 2.514565 6.130162 5.025286 2.532067 3.089426 5.395010 6.160627 4.996111 6.834877 7.680871 0.000000 7.773192 4.288952 4.820949 2.804370 4.869179 2.178780 5.264305 5.990131 1.109370 6.552656 2.182655 4.762835 5.910493 4.645774 2.613193 3.058209 5.369439 3.970460 3.093749 2.530748 5.210664 6.278299 5.411124 5.871291 6.892155 1.774026 0.000000 2.137665 5.329646 4.250236 5.786604 2.806710 6.423137 5.411729 2.187305 7.371850 1.112419 8.297546 6.268170 4.429583 4.769262 5.151720 6.698938 2.578721 3.116709 7.154671 5.794487 4.780466 5.457805 6.444746 3.093527 2.545203 8.102864 6.929801 0.000000 2.045401 5.385224 4.272770 5.470376 2.845686 5.712176 5.899581 2.187245 6.462066 1.103527 7.155602 6.296404 4.779029 4.429477 4.805955 6.478129 3.184235 2.613735 6.521023 4.906337 5.362707 6.188798 6.890225 2.511458 3.098640 7.343656 5.956308 1.794675 0.000000 9.257141 5.322978 5.777974 4.279006 6.459322 2.841549 6.666907 7.327710 2.197546 8.277005 1.106564 5.147233 6.665026 5.118890 4.831356 4.444971 7.243789 5.864024 2.613700 3.156473 7.084441 7.475829 6.725387 6.833511 8.047886 2.548545 3.108503 8.905299 7.842248 0.000000 8.037286 5.379581 5.469083 4.287460 5.757119 2.847227 6.755830 6.428946 2.199091 7.144448 1.106558 5.518586 6.459445 4.774904 4.485687 4.779143 6.613545 4.988766 3.169151 2.614369 6.948882 7.579211 7.045631 5.869009 7.300066 3.108938 2.549170 7.850768 6.556600 1.785483 0.000000 9.524737 6.120507 6.597272 4.776745 6.925459 3.540782 7.313802 7.831494 2.205010 8.501689 1.105610 6.218251 7.615042 6.076648 4.969187 4.879763 7.617798 6.099855 3.818254 3.814755 7.490776 8.257961 7.352376 7.416846 8.707065 2.529103 2.532462 9.073005 7.868591 1.787315 1.786915 0.000000 0.990727 6.604919 5.167918 7.276020 4.127686 7.582009 6.962239 2.682381 8.672392 2.021055 9.301450 7.296705 5.051706 5.328369 6.887292 8.302522 4.340238 4.624718 8.105114 6.739420 6.619689 6.782752 8.063992 2.986106 2.523100 9.534664 8.403729 2.433264 2.876567 9.763300 8.660227 10.168976 0.000000 C10H22O 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 0 136.1064 AuxInfo=1/0/N:11,7,9,6,5,8,4,3,10,2,1/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5;s6;s1s8;s9;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1606908 0.3950104 0.3144489 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= 6105 NPrTT= 29700 LenC2= 5648 LenP2D= 18664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.71D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -468.490284303811 -468.589161417838 -0.098877114027 -468.823238164600 -0.234076746762 -468.826190565417 -0.002952400818 -468.829984684949 -0.003794119532 -468.830021512037 -0.000036827088 -468.830025510335 -0.000003998298 -468.830141222595 -0.000115712261 -468.830141482922 -0.000000260327 -468.830141481523 0.000000001400 -468.830141503202 -0.000000021680 -468.830141503585 -0.000000000383 -468.830141503634 -0.000000000048 -468.830141503633 0.000000000000 -468.830141504 14 4.662106186436e+02 -2.352203507790e+03 7.856767290839e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181816. IVT= 91876 IEndB= 91876 NGot= 939524096 MDV= 868204141 LenX= 868204141 LenY= 868179984 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= 11935 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73099447. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 4.90D-15 1.00D-09 XBig12= 9.23D+01 1.68D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 4.90D-15 1.00D-09 XBig12= 8.43D+00 3.65D-01. 99 vectors produced by pass 2 Test12= 4.90D-15 1.00D-09 XBig12= 2.44D-02 1.60D-02. 98 vectors produced by pass 3 Test12= 4.90D-15 1.00D-09 XBig12= 3.65D-06 1.45D-04. 33 vectors produced by pass 4 Test12= 4.90D-15 1.00D-09 XBig12= 7.22D-11 1.11D-06. 3 vectors produced by pass 5 Test12= 4.90D-15 1.00D-09 XBig12= 1.73D-15 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 431 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.341 1.682 113.651 2.361 -0.299 97.316 172.713 -1.780 169.100 3.777 1.553 163.550 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1310.400S 2017-04-22T16:31:40.000+02:00 -18.75114 -9.93640 -9.89686 -9.89229 -9.89157 -9.88700 -9.88673 -9.88419 -9.88340 -9.87813 -9.87799 -0.91605 -0.73883 -0.71121 -0.69134 -0.63987 -0.62830 -0.57595 -0.55996 -0.53061 -0.51274 -0.48150 -0.44230 -0.42187 -0.41605 -0.39492 -0.38916 -0.38013 -0.36362 -0.35674 -0.34645 -0.33898 -0.32970 -0.32515 -0.30782 -0.30722 -0.30070 -0.28809 -0.28198 -0.27824 -0.27180 -0.26415 -0.25897 -0.25729 -0.20994 0.04396 0.07477 0.08300 0.09148 0.09809 0.10306 0.11500 0.11892 0.12940 0.13309 0.14262 0.14961 0.15375 0.15631 0.16604 0.17061 0.17148 0.18003 0.18024 0.18332 0.18723 0.19400 0.20318 0.20467 0.21668 0.21787 0.22362 0.23296 0.23492 0.23985 0.24541 0.26220 0.26814 0.27986 0.28774 0.29752 0.30902 0.31422 0.32335 0.32769 0.33962 0.34277 0.35176 0.35694 0.37010 0.39070 0.40649 0.41311 0.42506 0.43384 0.45471 0.46885 0.47441 0.49009 0.49985 0.51333 0.51921 0.53945 0.58195 0.61574 0.66568 0.68031 0.70859 0.75971 0.80171 0.84989 0.86003 0.86946 0.90370 0.92766 0.95999 0.97163 0.98347 0.99187 1.00296 1.01248 1.02122 1.03872 1.05809 1.07645 1.08476 1.09010 1.10902 1.12611 1.14224 1.15671 1.16592 1.17321 1.19933 1.20312 1.22106 1.26497 1.31392 1.32080 1.34382 1.45948 1.49043 1.64816 22.46617 22.51685 22.56866 22.60554 22.62464 22.65346 22.66911 22.67947 22.68458 22.69675 41.48997 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 O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.438854 -0.017322 -0.411181 -0.393478 -0.395404 -0.367122 -0.747863 -0.389542 -0.353586 -0.329627 -0.697018 0.192220 0.187702 0.206510 0.194789 0.182779 0.203506 0.204772 0.186796 0.198482 0.211478 0.211678 0.213743 0.215740 0.182346 0.192972 0.194928 0.181901 0.214903 0.209542 0.209987 0.215630 0.328592 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.110262 0.174898 -0.016969 -0.015910 0.012874 0.018156 -0.110963 0.008544 0.034314 0.067177 -0.061858 0.00000 -3.72800361e-01 8.10786355e-01 1.57691117e-01 1.26341186e+02 1.68200796e+00 1.13650616e+02 2.36112719e+00 -2.99401329e-01 9.73163850e+01 -17.5284 -0.0006 -0.0003 -0.0002 8.0303 16.1802 28.2365 58.2634 62.3270 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.1467 58.0483 62.0090 78.9072 100.6179 107.6953 134.8628 138.9827 164.7070 212.1546 221.4279 237.3053 286.7188 293.7140 314.9687 342.8206 411.7481 426.7503 459.7212 554.6431 725.6714 735.1247 773.5794 793.7152 806.8422 887.0640 892.1891 917.5995 925.8754 953.4211 981.5629 1008.8283 1019.8861 1037.8728 1039.9181 1061.9121 1079.4324 1087.4292 1097.9514 1131.6872 1159.3602 1179.1190 1207.5335 1232.3452 1248.3965 1253.7731 1273.9354 1284.9948 1289.0221 1289.9224 1302.1315 1310.8334 1329.8809 1343.2048 1346.8118 1357.2391 1362.4046 1382.1790 1386.3073 1389.3988 1461.7465 1463.1388 1464.3067 1467.1327 1475.0980 1476.0665 1477.9650 1478.5562 1484.2789 1487.6643 1489.6506 2941.7457 2944.9891 2952.1606 2955.4644 2957.2938 2963.1480 2966.5013 2969.6549 2971.2811 2972.1670 2989.7205 3000.9729 3007.8370 3017.0848 3031.4446 3041.0318 3063.4031 3065.2665 3067.4776 3070.1029 3072.8748 3557.9079 4.3537 1.8158 1.5931 2.6100 3.2779 2.8897 2.6636 1.9909 1.9389 2.6269 1.0917 1.1681 2.3923 2.6649 1.2339 3.1246 3.0658 2.6162 2.6930 2.3285 1.0922 1.1018 1.2415 1.2457 2.4034 1.3316 1.6420 1.4408 1.9329 2.8513 1.9223 1.8060 1.4974 2.9162 2.6629 2.4420 2.3976 2.0571 1.2331 1.9246 2.1445 1.8689 1.4914 1.3379 1.3374 1.2684 1.2282 1.1169 1.1493 1.0713 1.2621 1.3092 1.4039 1.4628 1.3934 1.6495 1.4914 1.2463 1.2217 1.2216 1.0744 1.0710 1.0747 1.0719 1.0786 1.0550 1.0635 1.0552 1.0622 1.0806 1.0929 1.0766 1.0695 1.0597 1.0625 1.0604 1.0590 1.0594 1.0455 1.0372 1.0563 1.0970 1.0964 1.1013 1.0983 1.1036 1.1011 1.0991 1.0992 1.1006 1.0993 1.0975 1.0661 0.0020 0.0036 0.0036 0.0096 0.0196 0.0197 0.0285 0.0227 0.0310 0.0697 0.0315 0.0388 0.1159 0.1354 0.0721 0.2164 0.3062 0.2807 0.3353 0.4220 0.3389 0.3508 0.4377 0.4624 0.9218 0.6174 0.7701 0.7148 0.9762 1.5271 1.0912 1.0829 0.9177 1.8508 1.6967 1.6225 1.6459 1.4332 0.8759 1.4522 1.6983 1.5310 1.2813 1.1971 1.2281 1.1747 1.1744 1.0866 1.1251 1.0503 1.2609 1.3254 1.4629 1.5549 1.4891 1.7903 1.6310 1.4028 1.3833 1.3894 1.3526 1.3509 1.3577 1.3594 1.3827 1.3543 1.3687 1.3592 1.3787 1.4091 1.4289 5.4892 5.4653 5.4415 5.4680 5.4638 5.4785 5.4930 5.4323 5.3950 5.4975 5.7770 5.8175 5.8702 5.8903 5.9751 5.9995 6.0770 6.0853 6.1015 6.1047 6.1058 7.9515 0.4995 2.6375 0.8000 3.0691 0.4799 0.8391 0.7785 1.3120 0.3729 1.1195 0.0417 0.1949 9.5118 1.9003 138.3743 10.5419 5.3376 3.7080 0.6613 9.5351 8.9816 9.6353 1.6749 0.3626 1.8598 4.4583 4.2767 21.0442 8.8727 33.9150 32.6448 0.5717 7.7683 7.0514 3.6950 8.7830 0.0916 7.5650 34.1684 0.8281 2.1591 2.3580 1.8050 22.7383 2.5286 2.3989 0.9890 1.3732 1.9587 0.5860 1.0608 0.5168 6.6819 3.9606 2.9272 0.9037 2.6371 22.2845 28.3774 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