Gaussian 09 GINC-KIMIK2123 CBGUSER 000074360 EM64L-G09RevD.01 6-Jun-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 140.0951 0 1 AuxInfo=1/0/N:11,10,7,6,4,3,8,9,5,1,2/E:(7,8)(10,11)/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s6;s1;s2s8;s7;s10;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24537.inp" -scrdir="/scratch/" chk=000074360.chk nprocshared=8 mem=31GB #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 000074360 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 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 1 1 2 2 3 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 5 8 5 9 4 5 12 13 6 14 15 16 7 17 18 10 19 20 9 21 22 23 24 11 25 26 27 28 29 1.4335 1.4261 1.434 1.4274 1.5285 1.5166 1.0977 1.0967 1.5304 1.0964 1.0969 1.0958 1.5304 1.0966 1.0966 1.5302 1.0971 1.0972 1.5042 1.0955 1.0926 1.0954 1.0927 1.5207 1.0964 1.0966 1.0943 1.0945 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 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 5 5 4 4 4 5 5 12 3 3 3 6 6 14 1 1 1 2 2 3 4 4 4 7 7 17 6 6 6 10 10 19 1 1 1 9 9 21 2 2 2 8 8 23 7 7 7 11 11 25 10 10 10 27 27 28 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 8 9 5 12 13 12 13 13 6 14 15 14 15 15 2 3 16 3 16 16 7 17 18 17 18 18 10 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 11 25 26 25 26 26 27 28 29 28 29 29 104.1633 104.7099 111.4917 109.2099 110.5163 109.6076 109.5852 106.2909 111.3299 110.2051 109.4541 109.1056 109.4801 107.1712 109.9416 109.3993 108.4566 109.9235 108.194 110.9007 111.2225 109.7243 109.6505 109.579 109.3899 107.1859 113.3465 109.3286 109.1934 108.944 109.0668 106.7497 103.0834 108.1695 110.8309 111.6501 113.4311 109.4283 103.5032 107.986 110.7748 111.5357 113.4508 109.3525 113.5463 109.3251 109.3046 108.8651 108.7543 106.8261 110.3564 110.866 110.8869 108.1719 108.1731 108.2891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 5 9 9 9 5 5 5 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 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 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 5 5 5 8 8 8 5 5 5 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 2 3 16 9 21 22 1 3 16 8 23 24 6 14 15 6 14 15 6 14 15 1 2 16 1 2 16 1 2 16 7 17 18 7 17 18 7 17 18 10 19 20 10 19 20 10 19 20 11 25 26 11 25 26 11 25 26 2 23 24 2 23 24 2 23 24 27 28 29 27 28 29 27 28 29 -15.8396 -136.6423 102.276 32.6673 -85.6867 154.3504 -8.7866 111.7 -127.0644 28.5157 -89.8354 150.4426 178.6408 -60.1524 57.4691 -60.0867 61.1202 178.7416 56.5004 177.7072 -64.6713 -179.7236 59.4628 -60.1358 59.2357 -61.578 178.8235 -57.0478 -177.8615 62.54 -178.4527 60.14 -57.3326 59.7002 -61.7071 -179.1796 -57.2963 -178.7036 63.8239 179.0154 57.2723 -59.1818 -59.4925 178.7644 62.3103 57.7427 -64.0004 179.5454 178.9345 -59.2903 57.3167 -59.1076 62.6676 179.2746 57.0609 178.8362 -64.5568 -38.6972 77.162 -158.8159 77.1955 -166.9453 -42.9233 -158.6059 -42.7467 81.2753 179.9757 60.1462 -60.1797 57.9447 -61.8848 177.7892 -58.1 -177.9295 61.7445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 174 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 4750 LenP2D= 15941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.57D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00204 0.00353 0.00369 0.00378 0.00446 0.00481 0.00991 0.03462 0.03473 0.03539 0.03551 0.03691 0.04545 0.04813 0.04817 0.04840 0.04873 0.04933 0.05096 0.05202 0.05539 0.05615 0.05750 0.06206 0.07043 0.08325 0.08368 0.08437 0.08453 0.08454 0.09725 0.10004 0.11022 0.11517 0.11879 0.12199 0.12266 0.12270 0.12291 0.12303 0.15996 0.16005 0.16065 0.16625 0.21571 0.21771 0.21898 0.21924 0.21970 0.22519 0.24967 0.29342 0.29400 0.29479 0.29885 0.30175 0.30795 0.31272 0.33439 0.33779 0.34002 0.34011 0.34033 0.34042 0.34055 0.34061 0.34077 0.34083 0.34141 0.34191 0.34193 0.34283 0.34298 0.34327 0.34502 0.34583 0.36003 0.36688 0.39335 0.40040 RFO step: Lambda=-2.12637258D-08. 1 2 3 0.00175199 0.00000202 0.00000000 0.00000189 0.00000086 0.00000086 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.78249 2.79537 2.82234 2.79994 2.91821 2.88179 2.09102 2.09442 2.91900 2.09318 2.09831 2.09926 2.92006 2.09774 2.09862 2.92117 2.09817 2.09786 2.90840 2.09506 2.08042 2.09280 2.08272 2.91789 2.09638 2.09626 2.08946 2.09098 2.09102 1.84947 1.86860 1.96511 1.93138 1.92083 1.88869 1.88175 1.87300 1.96468 1.90343 1.91090 1.91576 1.90625 1.85988 1.86078 1.90773 1.92691 1.95715 1.84550 1.96260 1.97555 1.90674 1.90978 1.90741 1.90617 1.85427 1.97725 1.90782 1.90863 1.90579 1.90644 1.85384 1.78548 1.93041 1.86962 1.94474 1.99945 1.92747 1.79763 1.92655 1.87568 1.94392 1.99125 1.92347 1.97230 1.90509 1.90500 1.91173 1.91174 1.85424 1.94695 1.93702 1.93691 1.88123 1.88133 1.87759 -0.36638 -2.48541 1.63019 0.63231 -1.44073 2.74097 -0.06203 2.02527 -2.11318 0.44362 -1.63338 2.55169 -3.11850 -0.98790 1.04092 -1.00235 1.12824 -3.12612 1.06486 -3.08773 -1.05892 -3.05828 1.16529 -0.91179 1.08459 -0.97502 -3.05210 -0.93609 -2.99570 1.21040 -3.11442 1.03914 -0.98418 1.04516 -1.08446 -3.10779 -0.98801 -3.11763 1.14223 -3.12967 1.02403 -0.99875 -1.00043 -3.12992 1.13049 1.02126 -1.10823 -3.13101 -3.13140 -0.99964 1.02008 -1.00078 1.13099 -3.13248 1.01965 -3.13177 -1.11206 -0.65808 1.40680 -2.68521 1.40482 -2.81349 -0.62231 -2.67439 -0.60952 1.58166 -3.13782 1.04722 -1.03963 1.01732 -1.08082 3.11551 -1.00990 -3.10804 1.08829 0.00003 -0.00002 -0.00008 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-0.00057 -0.00058 -0.00058 -0.00059 -0.00056 -0.00056 -0.00057 -0.00140 -0.00140 -0.00139 -0.00138 -0.00138 -0.00137 -0.00137 -0.00136 -0.00135 -0.00067 -0.00067 -0.00067 -0.00069 -0.00070 -0.00069 -0.00070 -0.00070 -0.00070 0.00094 0.00083 0.00078 0.00111 0.00101 0.00096 0.00091 0.00081 0.00076 -0.00073 -0.00073 -0.00073 -0.00071 -0.00071 -0.00071 -0.00070 -0.00070 -0.00070 2.78256 2.79532 2.82205 2.80000 2.91824 2.88180 2.09100 2.09442 2.91903 2.09318 2.09832 2.09931 2.92009 2.09773 2.09863 2.92117 2.09817 2.09786 2.90841 2.09507 2.08043 2.09278 2.08276 2.91791 2.09637 2.09627 2.08947 2.09098 2.09102 1.84928 1.86884 1.96506 1.93136 1.92085 1.88860 1.88184 1.87306 1.96471 1.90343 1.91090 1.91576 1.90622 1.85988 1.86082 1.90777 1.92674 1.95704 1.84580 1.96250 1.97554 1.90676 1.90975 1.90740 1.90619 1.85428 1.97728 1.90779 1.90864 1.90579 1.90643 1.85384 1.78566 1.93042 1.86961 1.94486 1.99928 1.92734 1.79778 1.92633 1.87578 1.94408 1.99112 1.92341 1.97231 1.90507 1.90503 1.91173 1.91171 1.85424 1.94696 1.93701 1.93693 1.88123 1.88132 1.87759 -0.36771 -2.48666 1.62915 0.63255 -1.44074 2.74112 -0.06007 2.02724 -2.11120 0.44184 -1.63533 2.54988 -3.11905 -0.98844 1.04038 -1.00307 1.12755 -3.12682 1.06421 -3.08836 -1.05954 -3.05835 1.16521 -0.91211 1.08464 -0.97498 -3.05231 -0.93611 -2.99573 1.21013 -3.11498 1.03858 -0.98475 1.04458 -1.08504 -3.10838 -0.98857 -3.11819 1.14166 -3.13107 1.02263 -1.00014 -1.00181 -3.13129 1.12912 1.01989 -1.10959 -3.13236 -3.13207 -1.00031 1.01941 -1.00147 1.13029 -3.13317 1.01895 -3.13247 -1.11275 -0.65714 1.40763 -2.68443 1.40593 -2.81248 -0.62136 -2.67348 -0.60871 1.58242 -3.13855 1.04649 -1.04036 1.01661 -1.08153 3.11480 -1.01060 -3.10874 1.08759 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000008 0.007618 0.001752 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.497032e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 5 8 5 9 4 5 12 13 6 14 15 16 7 17 18 10 19 20 9 21 22 23 24 11 25 26 27 28 29 1.4724 1.4792 1.4935 1.4817 1.5442 1.525 1.1065 1.1083 1.5447 1.1077 1.1104 1.1109 1.5452 1.1101 1.1105 1.5458 1.1103 1.1101 1.5391 1.1087 1.1009 1.1075 1.1021 1.5441 1.1094 1.1093 1.1057 1.1065 1.1065 -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 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 5 5 4 4 4 5 5 12 3 3 3 6 6 14 1 1 1 2 2 3 4 4 4 7 7 17 6 6 6 10 10 19 1 1 1 9 9 21 2 2 2 8 8 23 7 7 7 11 11 25 10 10 10 27 27 28 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 8 9 5 12 13 12 13 13 6 14 15 14 15 15 2 3 16 3 16 16 7 17 18 17 18 18 10 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 11 25 26 25 26 26 27 28 29 28 29 29 105.9671 107.0628 112.5922 110.6599 110.0556 108.2142 107.8166 107.3152 112.5678 109.0582 109.4867 109.765 109.2201 106.5631 106.6148 109.3051 110.4037 112.1363 105.7394 112.4485 113.1904 109.2479 109.4224 109.2866 109.2157 106.2417 113.2882 109.3102 109.3565 109.1936 109.2312 106.2171 102.3004 110.6042 107.1212 111.4253 114.5598 110.4357 102.9968 110.3832 107.4686 111.3784 114.0901 110.2066 113.0044 109.1536 109.1483 109.534 109.5344 106.2402 111.552 110.9833 110.9766 107.7865 107.7923 107.5782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 5 5 5 9 9 9 5 5 5 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 7 7 7 25 25 25 26 26 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 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 5 5 5 8 8 8 5 5 5 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 2 3 16 9 21 22 1 3 16 8 23 24 6 14 15 6 14 15 6 14 15 1 2 16 1 2 16 1 2 16 7 17 18 7 17 18 7 17 18 10 19 20 10 19 20 10 19 20 11 25 26 11 25 26 11 25 26 2 23 24 2 23 24 2 23 24 27 28 29 27 28 29 27 28 -20.9918 -142.4035 93.4032 36.2287 -82.5478 157.0461 -3.554 116.0395 -121.0762 25.4176 -93.5857 146.2008 -178.6767 -56.6025 59.6401 -57.4306 64.6436 -179.1137 61.0117 -176.9141 -60.6714 -175.2266 66.7664 -52.2416 62.1426 -55.8644 -174.8724 -53.6341 -171.6411 69.3509 -178.4432 59.5385 -56.3896 59.8831 -62.1352 -178.0632 -56.6088 -178.6271 65.4448 -179.3169 58.6724 -57.2243 -57.3203 -179.3309 64.7723 58.5139 -63.4967 -179.3934 -179.4159 -57.2749 58.4464 -57.3402 64.8008 -179.4779 58.4216 -179.4373 -63.7161 -37.705 80.6036 -153.8512 80.4902 -161.2012 -35.656 -153.2313 -34.9227 90.6225 -179.7839 60.0015 -59.5666 58.2884 -61.9261 178.5057 -57.8628 -178.0774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:11,10,7,6,4,3,8,9,5,1,2/E:(7,8)(10,11)/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s6;s1;s2s8;s7;s10;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348034 0.000000 2.408154 2.416299 0.000000 3.770068 2.910724 1.528516 0.000000 1.433487 1.433957 1.516610 2.516955 0.000000 4.933905 4.328578 2.525911 1.530400 3.875540 0.000000 6.255475 5.274743 3.885198 2.525821 5.042254 1.530368 0.000000 1.426090 2.302710 3.472935 4.654756 2.255889 5.925996 7.152845 0.000000 2.295078 1.427354 3.278047 4.117861 2.265618 5.395629 6.468348 1.504160 0.000000 7.489931 6.689874 5.082525 3.906039 6.387246 2.557260 1.530198 8.455515 7.798429 0.000000 8.793647 7.763118 6.403721 5.077798 7.594062 3.919838 2.552113 9.692209 8.939064 1.520710 0.000000 2.653647 2.682099 1.097658 2.155296 2.149940 2.759976 4.184383 3.522219 3.169878 5.223089 6.601052 0.000000 2.635789 3.361528 1.096748 2.171240 2.148974 2.751305 4.171017 3.955194 4.110497 5.192947 6.579267 1.755877 0.000000 4.086415 2.581710 2.167039 1.096393 2.769527 2.154670 2.754367 4.662465 3.797886 4.188687 5.190882 2.499663 3.078504 0.000000 4.057481 3.245581 2.157861 1.096902 2.737024 2.159847 2.741119 4.975469 4.588208 4.171833 5.176988 3.061505 2.531033 1.765042 0.000000 2.061588 2.058676 2.164840 2.776579 1.095764 4.187430 5.182072 2.852642 3.048823 6.577489 7.688310 3.068087 2.513250 3.132822 2.542281 0.000000 5.076639 4.499349 2.768328 2.162769 4.181023 1.096639 2.160887 5.974741 5.349652 2.799797 4.210716 2.548319 3.085340 2.495973 3.066859 4.732740 0.000000 5.038121 4.908041 2.744852 2.161814 4.150777 1.096620 2.158455 6.210646 5.929953 2.783297 4.209373 3.080704 2.513727 3.062392 2.514717 4.360175 1.765181 0.000000 6.408981 5.445122 4.153852 2.738641 5.132814 2.158019 1.097089 7.341222 6.755269 2.152931 2.784632 4.698447 4.350591 3.069064 2.495642 5.037048 3.064336 2.509876 0.000000 6.450597 5.098756 4.177925 2.751829 5.171407 2.156338 1.097160 7.157227 6.269000 2.154563 2.770789 4.373888 4.707783 2.524594 3.065656 5.378173 2.499465 3.061528 1.761007 0.000000 2.051348 2.713178 4.127081 5.173264 2.699140 6.555994 7.687975 1.095450 2.162944 9.063135 10.232285 4.392869 4.555145 5.175857 5.283091 2.895835 6.745897 6.820320 7.737020 7.687934 0.000000 2.082250 3.268638 4.199619 5.499436 3.197290 6.645328 7.952631 1.092621 2.182513 9.174740 10.469689 4.034794 4.576519 5.526671 5.919384 3.862810 6.562633 6.881794 8.224301 7.971766 1.786080 0.000000 2.703229 2.050048 3.289387 4.163137 2.745248 5.213435 6.345453 2.161459 1.095358 7.550843 8.741714 2.818057 4.136416 3.816920 4.860172 3.727968 4.948472 5.781283 6.802705 6.124933 3.071470 2.453961 0.000000 3.262966 2.082713 4.275058 4.923750 3.190729 6.240829 7.174251 2.182798 1.092682 8.542570 9.583519 4.190169 5.150130 4.432807 5.320620 3.787946 6.201702 6.860998 7.430261 6.845575 2.457062 2.708959 1.785218 0.000000 7.571681 7.087603 5.207381 4.201300 6.567588 2.794179 2.157337 8.669977 8.189439 1.096431 2.143121 5.416489 5.084153 4.726820 4.367119 6.694361 3.141732 2.571127 2.494043 3.059443 9.266125 9.362361 7.968706 9.016473 0.000000 7.592812 6.817976 5.212367 4.201571 6.587193 2.778646 2.157218 8.502505 7.783405 1.096625 2.141839 5.119826 5.375979 4.388659 4.712209 6.946868 2.572200 3.093696 3.058295 2.508375 9.215154 9.126830 7.386358 8.533819 1.760922 0.000000 9.642604 8.725912 7.236479 5.998814 8.505570 4.713649 3.494626 10.582955 9.855050 2.160520 1.094314 7.360608 7.330809 6.163418 6.147558 8.636403 4.877066 4.869261 3.780968 3.772140 11.168302 11.312913 9.591248 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0.32190 0.19350 0.10824 -0.18619 0.11283 0.38178 0.57842 0.44717 0.69698 0.34538 -0.88829 -0.23139 0.11963 0.53104 -0.78686 0.30988 -0.10511 -0.54458 0.09521 1.68823 -0.60166 -0.80389 0.55973 0.10526 -0.55238 -0.08905 0.13317 0.14993 0.10707 -0.30620 0.28175 0.23789 0.24755 -0.05511 0.04561 -0.02289 -0.02447 0.03242 0.05398 0.01751 -0.07306 -0.10235 0.07208 -0.01870 -0.00893 0.00364 -0.00031 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 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 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 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 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 1.13234 0.85935 0.94590 0.90025 0.99483 1.12668 1.31946 0.16858 0.35448 0.43550 1.13233 0.85938 0.94557 0.89331 1.14412 1.05211 1.24698 0.34547 0.26222 0.35988 1.17425 0.81413 0.72981 0.59425 0.86856 0.91434 0.90676 0.05104 0.18847 0.17941 1.17425 0.81423 0.72421 0.60464 0.86227 0.91387 0.90354 0.04703 0.17127 0.16442 1.17451 0.81388 0.76663 0.49956 0.84093 0.70421 0.96500 0.00073 0.06727 0.19339 1.17427 0.81420 0.72555 0.60154 0.86885 0.90237 0.90278 0.04499 0.16961 0.17977 1.17427 0.81421 0.72641 0.59584 0.86759 0.90171 0.90279 0.03828 0.16788 0.16976 1.17431 0.81417 0.75166 0.57758 0.85882 0.80403 0.97445 0.10150 0.07224 0.20384 1.17432 0.81420 0.75205 0.56803 0.79296 0.95121 0.89144 0.09578 0.15662 0.13783 1.17426 0.81426 0.72622 0.58736 0.86440 0.90333 0.90665 0.04963 0.16598 0.17692 1.17422 0.81433 0.72679 0.66920 0.89468 0.91106 0.91707 0.16959 0.20561 0.21775 0.51601 0.26950 0.51550 0.26376 0.51634 0.25328 0.51922 0.28781 0.52588 0.25253 0.51933 0.28025 0.51932 0.28666 0.51901 0.28847 0.51878 0.28749 0.52040 0.27006 0.51787 0.24685 0.52076 0.26783 0.51807 0.25194 0.51964 0.28125 0.51961 0.28176 0.51610 0.26701 0.51568 0.27306 0.51565 0.27270 1.0126 -0.5717 -0.6305 1.3227 -61.3981 -73.0142 -67.6190 -5.6971 -2.2118 2.5375 5.9457 -5.6705 -0.2752 -5.6971 -2.2118 2.5375 102.4856 -2.2529 2.3946 3.7967 -18.7005 -10.3729 15.6843 1.3916 -1.5135 2.2697 -4274.6840 -304.8150 -171.3851 -107.7741 -14.3562 -22.5906 5.6865 3.3649 3.2775 -816.4425 -758.8440 -86.8845 11.9482 -2.8946 1.1328 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 0 140.0951 AuxInfo=1/0/N:11,10,7,6,4,3,8,9,5,1,2/E:(7,8)(10,11)/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s6;s1;s2s8;s7;s10;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.378290 0.000000 2.445051 2.504516 0.000000 3.833893 3.094877 1.544248 0.000000 1.472431 1.493521 1.524976 2.553361 0.000000 5.013525 4.490020 2.569357 1.544671 3.930222 0.000000 6.367863 5.503930 3.954724 2.579456 5.132749 1.545231 0.000000 1.479244 2.364262 3.608127 4.837258 2.356806 6.122005 7.393107 0.000000 2.350934 1.481665 3.467403 4.399044 2.392604 5.672227 6.811070 1.539060 0.000000 7.594726 6.892711 5.151160 3.963221 6.477031 2.581862 1.545814 8.683577 8.113790 0.000000 8.925936 8.015964 6.494539 5.156137 7.709432 3.960738 2.576687 9.958451 9.309952 1.544082 0.000000 2.688724 2.703553 1.106518 2.194274 2.145881 2.811509 4.265830 3.670741 3.340383 5.285660 6.698488 0.000000 2.613853 3.435904 1.108320 2.187909 2.142011 2.831092 4.259117 4.018096 4.244836 5.298996 6.692555 1.784030 0.000000 4.147432 2.729901 2.174552 1.107662 2.768509 2.184055 2.829786 4.852082 4.089127 4.264487 5.296547 2.552019 3.095589 0.000000 4.121174 3.494439 2.182121 1.110380 2.800142 2.179040 2.796682 5.148442 4.884826 4.246356 5.261448 3.106175 2.525440 1.777945 0.000000 2.131341 2.089203 2.203036 2.785334 1.110878 4.248456 5.255357 2.901738 3.111950 6.679347 7.793360 3.094460 2.576753 3.048000 2.575590 0.000000 5.154832 4.596835 2.807643 2.179176 4.217129 1.110078 2.180169 6.170603 5.594623 2.805888 4.249804 2.594610 3.182570 2.527020 3.094447 4.777581 0.000000 5.101657 5.075635 2.785683 2.181783 4.217456 1.110544 2.179595 6.378430 6.179110 2.814304 4.248865 3.106391 2.591711 3.098901 2.545518 4.479141 1.776282 0.000000 6.539954 5.745800 4.241360 2.814362 5.260062 2.180644 1.110306 7.599501 7.139382 2.179643 2.798683 4.795842 4.431138 3.169316 2.573683 5.148476 3.096047 2.530966 0.000000 6.575134 5.316410 4.250869 2.803680 5.250943 2.181119 1.110139 7.417818 6.630812 2.180007 2.807706 4.479357 4.798334 2.599485 3.105995 5.398929 2.541064 3.096088 1.775855 0.000000 2.138113 2.800534 4.249895 5.330343 2.805866 6.729579 7.901312 1.108657 2.201001 9.273010 10.473303 4.529198 4.610498 5.325673 5.433258 2.938258 6.919617 6.979739 7.971367 7.908752 0.000000 2.087826 3.331148 4.313499 5.671782 3.275804 6.829859 8.186538 1.100910 2.233655 9.389467 10.729880 4.181405 4.596677 5.737599 6.067805 3.904545 6.763312 7.011932 8.462477 8.251311 1.814783 0.000000 2.786352 2.136549 3.594580 4.580023 2.935564 5.633022 6.833799 2.199504 1.107464 8.003358 9.256381 3.119088 4.380386 4.264266 5.274267 3.868654 5.341362 6.152380 7.321148 6.647520 3.107340 2.476783 0.000000 3.319712 2.095330 4.430894 5.168722 3.271739 6.493680 7.497530 2.228927 1.102129 8.846817 9.946787 4.352500 5.257811 4.690361 5.575568 3.771053 6.434286 7.089711 7.791882 7.189727 2.474015 2.832351 1.812277 0.000000 7.648455 7.283910 5.256920 4.249331 6.652051 2.803305 2.178419 8.861376 8.470209 1.109356 2.181823 5.439014 5.170020 4.794810 4.447599 6.828456 3.116528 2.578609 2.537089 3.093763 9.453360 9.516380 8.368862 9.288311 0.000000 7.688194 6.956537 5.274024 4.248197 6.652442 2.812368 2.178305 8.714997 8.054201 1.109296 2.181784 5.173882 5.498400 4.442782 4.778416 7.024705 2.579532 3.145505 3.093467 2.530059 9.408147 9.339423 7.795957 8.795918 1.774688 0.000000 9.791411 8.978262 7.348192 6.096357 8.638363 4.780451 3.540265 10.860105 10.225090 2.204785 1.105694 7.471336 7.476828 6.281631 6.255354 8.772595 4.935492 4.939834 3.817368 3.822245 11.423583 11.581149 10.100822 10.895013 2.531449 2.528747 0.000000 9.085324 8.225652 6.708170 5.316986 7.833662 4.281922 2.845361 10.150866 9.592730 2.198219 1.106500 7.080367 6.834277 5.528219 5.187929 7.762278 4.812648 4.464909 2.614266 3.175130 10.566248 10.978043 9.659242 10.212358 2.546691 3.108219 1.787277 0.000000 9.115862 7.931197 6.718745 5.312408 7.830285 4.285586 2.841876 10.018996 9.221381 2.198149 1.106521 6.875243 7.085140 5.219519 5.471643 7.932292 4.480151 4.815350 3.155887 2.620167 10.521552 10.820945 9.161019 9.759631 3.108305 2.549379 1.787359 1.785571 0.000000 4.1271248 0.2908961 0.2818483 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= 144 144 144 144 144 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 4704 LenP2D= 15740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.73D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -503.233071655753 -503.320311367404 -0.087239711651 -503.498251870919 -0.177940503516 -503.499903184006 -0.001651313087 -503.502989622842 -0.003086438836 -503.503017226264 -0.000027603422 -503.503021998908 -0.000004772644 -503.503063815553 -0.000041816645 -503.503063854390 -0.000000038837 -503.503063899309 -0.000000044919 -503.503063912895 -0.000000013586 -503.503063914551 -0.000000001656 -503.503063914583 -0.000000000032 -503.503063914569 0.000000000014 -503.503063915 14 5.018101698703e+02 -2.443986664946e+03 8.038093489087e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255334. IVT= 84600 IEndB= 84600 NGot= 4160749568 MDV= 4103082423 LenX= 4103082423 LenY= 4103060666 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.98381153e-01 -2.24918884e-01 -2.48053321e-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 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000776111 0.023790376 -0.011412902 -0.006783940 -0.021019447 0.016561674 -0.002765709 -0.001572906 -0.000597039 -0.001572469 0.005677276 -0.004187867 -0.036776042 0.024289748 0.012473768 -0.001603968 -0.004692066 0.006458727 -0.003132387 0.002693311 -0.003589000 0.030181720 -0.002762721 -0.000764698 0.013220536 -0.018945583 -0.020761503 0.002377234 0.000706684 -0.000913749 -0.002833936 -0.000624966 0.000433178 0.003742568 -0.001361698 -0.006174937 -0.000212192 0.006660387 0.002965401 0.002842362 -0.005946345 -0.000120894 -0.001369479 0.000160197 0.008269955 -0.002137130 -0.002175137 0.010834120 0.000620292 -0.000262780 -0.008035250 -0.000917824 0.008359078 0.000282688 0.000047617 0.000189705 0.008225332 0.000904874 -0.008189776 -0.000461716 0.008496689 -0.005764706 0.006569965 0.002465586 0.004574379 -0.004071747 0.003004120 0.000133714 -0.011444024 0.000942195 -0.006119844 0.002529342 0.000246745 0.008424802 0.000216444 0.001461835 0.000604994 -0.008219572 -0.007509380 0.001057672 -0.002008727 -0.001685817 -0.000250426 0.007515333 -0.000477989 -0.007633922 -0.000572302 0.036776042 0.008926628 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -503.516120841545 -503.516179588167 -0.000058746622 -503.516179430581 0.000000157586 -503.516187789272 -0.000008358690 -503.516187541698 0.000000247574 -503.516187944752 -0.000000403054 -503.516187945022 -0.000000000270 -503.516187946327 -0.000000001305 -503.516187946398 -0.000000000071 -503.516187946401 -0.000000000003 -503.516187946 10 5.009225590374e+02 -2.414836006467e+03 7.898918791855e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255334. IVT= 84600 IEndB= 84600 NGot= 4160749568 MDV= 4103082423 LenX= 4103082423 LenY= 4103060666 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= 10731 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 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 -18.770958 -18.764295 -9.988610 -9.952505 -9.950508 -9.889064 -9.885004 -9.884266 -9.883471 -9.881744 -9.875966 -0.978934 -0.891958 -0.730331 -0.709536 -0.679019 -0.637712 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1.802021 1.742317 2.504135 1.902080 2.079191 1.714703 2.261132 2.648086 1.647636 2.381687 1.571107 1.902238 1.887286 2.232356 2.608131 2.665318 2.918532 2.657533 2.862681 2.928990 3.013591 2.851133 3.053583 3.065171 2.768151 3.088717 2.880058 2.892394 2.938730 2.783870 2.559966 2.671810 2.624722 2.607113 2.676723 2.653928 2.632967 2.620779 2.585239 2.600081 2.644189 2.610759 2.861219 2.849213 2.851989 2.877507 5.092136 5.157672 57.403314 57.415389 57.412398 57.379651 57.410693 57.401626 57.386475 57.378519 57.371258 105.844528 105.847839 5.009225590374D+02 PT1025.400S Tue Jun 6 17:24:22 2017 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 O O C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.237367 -0.241376 -0.421005 -0.379740 -0.026125 -0.383923 -0.358749 -0.332590 -0.334427 -0.369006 -0.700300 0.214488 0.220741 0.230383 0.192968 0.221592 0.200420 0.194020 0.192520 0.193734 0.209537 0.235278 0.211404 0.229985 0.199115 0.198632 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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 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 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 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 1.13245 0.85928 0.95078 0.91767 0.96039 1.11848 1.31714 0.18313 0.37915 0.45152 1.13245 0.85930 0.95078 0.90977 1.09084 1.05310 1.24843 0.33793 0.30937 0.38671 1.17428 0.81416 0.72889 0.60658 0.85777 0.90812 0.90740 0.04253 0.17406 0.18229 1.17429 0.81425 0.72277 0.62041 0.85317 0.90921 0.89561 0.05300 0.17385 0.15600 1.17466 0.81388 0.76779 0.53507 0.82843 0.67702 0.94502 0.00199 0.06836 0.18735 1.17431 0.81423 0.72422 0.61731 0.85935 0.89690 0.89544 0.04505 0.16508 0.17473 1.17432 0.81424 0.72495 0.61179 0.85860 0.89749 0.89357 0.04070 0.17277 0.16553 1.17443 0.81418 0.75073 0.60420 0.81804 0.81008 0.95867 0.10280 0.08437 0.19770 1.17443 0.81423 0.75087 0.59213 0.75069 0.93131 0.90229 0.09373 0.14060 0.15333 1.17431 0.81428 0.72467 0.60626 0.85354 0.89903 0.89612 0.04979 0.16831 0.16904 1.17427 0.81436 0.72500 0.68407 0.88496 0.90540 0.90813 0.17061 0.21222 0.21704 0.51090 0.27175 0.50958 0.27719 0.51179 0.26509 0.51343 0.30143 0.51791 0.27374 0.51367 0.29302 0.51355 0.29973 0.51350 0.29903 0.51336 0.29549 0.51407 0.27733 0.51383 0.25265 0.51485 0.27457 0.51385 0.26139 0.51417 0.29144 0.51418 0.29053 0.51142 0.27378 0.51096 0.27935 0.51091 0.27888 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 O O C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.269984 -0.278689 -0.396075 -0.372551 0.000427 -0.366622 -0.353954 -0.315219 -0.303604 -0.355365 -0.696058 0.217355 0.213229 0.223121 0.185147 0.208352 0.193306 0.186722 0.187476 0.191151 0.208605 0.233518 0.210577 0.224757 0.194393 0.195297 0.214795 0.209686 0.210209 0.00000 4.17083063e-01 -1.43803148e-01 -1.55941213e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0601 -0.3655 -0.3964 1.1894 -59.1506 -73.6407 -67.4689 -5.0200 -2.0880 1.9029 7.6028 -6.8873 -0.7155 -5.0200 -2.0880 1.9029 113.1290 0.3890 4.7579 2.5001 -18.3161 -9.9750 16.8545 1.2324 -0.3858 1.6602 -4449.9061 -307.0573 -175.2681 -84.2187 -3.7568 -5.3491 1.1946 18.0685 0.6167 -857.9583 -801.5636 -87.7232 8.2165 1.1932 3.2530 0 -503.5161879 7.703E-9 1.943E-5 5.6524737,-5.1205191,-0.5319546,-3.7322644,-1.5523556,1.4147277 C01 [X(C9H18O2)] 0.4170831 -0.1438031 -0.1559412 @ 0.000035610 0.000022782 0.000000043 -0.000021009 0.000091584 0.000005704 -0.000011314 0.000026112 0.000001823 0.000009700 0.000000155 0.000007387 0.000017349 -0.000129178 -0.000015694 -0.000006715 0.000003637 -0.000003095 -0.000005380 -0.000001459 -0.000000182 -0.000046119 0.000004295 0.000016167 0.000017710 0.000001054 -0.000012572 0.000003915 0.000003524 0.000002215 -0.000003397 -0.000003536 -0.000003098 0.000002326 -0.000005243 0.000005488 0.000000970 0.000000374 0.000002203 -0.000003121 -0.000004083 -0.000005446 -0.000000752 -0.000005353 0.000002619 -0.000007142 0.000004146 0.000009229 0.000000840 0.000000689 0.000001903 0.000002337 0.000001910 0.000004119 0.000003660 -0.000003610 0.000000862 -0.000003696 -0.000001946 -0.000005617 0.000015323 0.000000271 0.000000818 0.000003319 0.000003162 0.000000136 -0.000001956 -0.000006467 -0.000004246 0.000000650 -0.000005442 -0.000003343 -0.000000515 0.000002013 0.000003592 0.000001222 0.000003892 -0.000002952 -0.000003635 0.000003388 -0.000000746 0.000001706 -0.000005263 0.000000451 -0.000001887 -0.000001407 -0.000007768 140.0951 AuxInfo=1/0/N:11,10,7,6,4,3,8,9,5,1,2/E:(7,8)(10,11)/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s6;s1;s2s8;s7;s10;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000074360 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:11,10,7,6,4,3,8,9,5,1,2/E:(7,8)(10,11)/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s6;s1;s2s8;s7;s10;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1878.inp" -scrdir="/scratch/" chk=000074360-Freq.chk nprocshared=8 mem=31GB #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 000074360 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 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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| 0.000141 0.000024 0.106638 0.031948 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.684656e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 620.5054069031 146 336 146 44 44 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 29 29 29 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 0 140.0951 AuxInfo=1/0/N:11,10,7,6,4,3,8,9,5,1,2/E:(7,8)(10,11)/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s6;s1;s2s8;s7;s10;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.378290 0.000000 2.445050 2.504516 0.000000 3.833893 3.094877 1.544247 0.000000 1.472430 1.493520 1.524977 2.553361 0.000000 5.013525 4.490020 2.569357 1.544671 3.930222 0.000000 6.367863 5.503930 3.954724 2.579457 5.132750 1.545231 0.000000 1.479243 2.364262 3.608126 4.837258 2.356805 6.122005 7.393106 0.000000 2.350933 1.481665 3.467402 4.399044 2.392603 5.672227 6.811069 1.539061 0.000000 7.594726 6.892711 5.151160 3.963221 6.477031 2.581862 1.545814 8.683576 8.113790 0.000000 8.925935 8.015964 6.494539 5.156137 7.709432 3.960738 2.576686 9.958450 9.309951 1.544082 0.000000 2.688724 2.703553 1.106519 2.194274 2.145881 2.811509 4.265830 3.670740 3.340383 5.285660 6.698488 0.000000 2.613852 3.435904 1.108320 2.187908 2.142011 2.831092 4.259118 4.018096 4.244836 5.298996 6.692555 1.784031 0.000000 4.147432 2.729901 2.174551 1.107662 2.768509 2.184055 2.829786 4.852082 4.089126 4.264487 5.296547 2.552019 3.095589 0.000000 4.121173 3.494438 2.182121 1.110380 2.800141 2.179040 2.796683 5.148441 4.884825 4.246356 5.261448 3.106175 2.525440 1.777945 0.000000 2.131341 2.089203 2.203036 2.785334 1.110878 4.248456 5.255358 2.901738 3.111950 6.679347 7.793360 3.094461 2.576753 3.047999 2.575589 0.000000 5.154832 4.596835 2.807643 2.179175 4.217129 1.110077 2.180169 6.170602 5.594622 2.805888 4.249804 2.594610 3.182569 2.527019 3.094446 4.777581 0.000000 5.101656 5.075635 2.785682 2.181782 4.217456 1.110544 2.179596 6.378429 6.179110 2.814304 4.248865 3.106391 2.591711 3.098901 2.545518 4.479141 1.776281 0.000000 6.539954 5.745800 4.241360 2.814362 5.260062 2.180644 1.110306 7.599501 7.139382 2.179643 2.798682 4.795842 4.431138 3.169316 2.573684 5.148477 3.096047 2.530966 0.000000 6.575134 5.316410 4.250869 2.803681 5.250944 2.181119 1.110138 7.417818 6.630812 2.180006 2.807705 4.479358 4.798335 2.599486 3.105995 5.398929 2.541065 3.096088 1.775855 0.000000 2.138113 2.800534 4.249895 5.330342 2.805866 6.729579 7.901312 1.108657 2.201001 9.273010 10.473302 4.529197 4.610498 5.325673 5.433258 2.938257 6.919617 6.979739 7.971367 7.908753 0.000000 2.087826 3.331149 4.313500 5.671782 3.275804 6.829860 8.186538 1.100911 2.233656 9.389467 10.729880 4.181405 4.596677 5.737600 6.067804 3.904545 6.763312 7.011932 8.462478 8.251312 1.814783 0.000000 2.786352 2.136550 3.594580 4.580023 2.935564 5.633021 6.833799 2.199504 1.107464 8.003358 9.256380 3.119087 4.380386 4.264265 5.274266 3.868654 5.341362 6.152380 7.321149 6.647521 3.107340 2.476784 0.000000 3.319712 2.095330 4.430895 5.168723 3.271739 6.493680 7.497531 2.228927 1.102130 8.846818 9.946787 4.352500 5.257811 4.690361 5.575568 3.771053 6.434286 7.089711 7.791883 7.189728 2.474014 2.832351 1.812278 0.000000 7.648454 7.283909 5.256920 4.249331 6.652051 2.803305 2.178419 8.861375 8.470208 1.109356 2.181823 5.439014 5.170020 4.794810 4.447599 6.828456 3.116528 2.578609 2.537089 3.093762 9.453359 9.516381 8.368861 9.288311 0.000000 7.688194 6.956536 5.274024 4.248197 6.652442 2.812368 2.178305 8.714996 8.054201 1.109296 2.181784 5.173882 5.498400 4.442782 4.778416 7.024705 2.579532 3.145505 3.093467 2.530059 9.408146 9.339423 7.795956 8.795919 1.774688 0.000000 9.791411 8.978261 7.348192 6.096357 8.638363 4.780451 3.540265 10.860105 10.225089 2.204785 1.105695 7.471337 7.476828 6.281631 6.255354 8.772595 4.935492 4.939834 3.817368 3.822245 11.423583 11.581149 10.100822 10.895013 2.531449 2.528746 0.000000 9.085323 8.225652 6.708170 5.316986 7.833662 4.281922 2.845361 10.150865 9.592730 2.198218 1.106499 7.080367 6.834277 5.528219 5.187929 7.762278 4.812648 4.464908 2.614265 3.175129 10.566248 10.978043 9.659241 10.212358 2.546691 3.108219 1.787277 0.000000 9.115863 7.931197 6.718745 5.312408 7.830285 4.285586 2.841876 10.018996 9.221381 2.198149 1.106521 6.875244 7.085141 5.219520 5.471644 7.932292 4.480152 4.815350 3.155887 2.620167 10.521552 10.820946 9.161019 9.759631 3.108305 2.549379 1.787360 1.785571 0.000000 C9H18O2 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 0 140.0951 AuxInfo=1/0/N:11,10,7,6,4,3,8,9,5,1,2/E:(7,8)(10,11)/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s6;s1;s2s8;s7;s10;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 4.1271251 0.2908961 0.2818483 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= 5253 NPrTT= 25936 LenC2= 4704 LenP2D= 15740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.73D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -503.265565050650 -503.341035953621 -0.075470902971 -503.508262009273 -0.167226055651 -503.512095351061 -0.003833341789 -503.516145093371 -0.004049742310 -503.516201056591 -0.000055963220 -503.516207916942 -0.000006860351 -503.516209427136 -0.000001510194 -503.516179575837 0.000029851300 -503.516179635803 -0.000000059967 -503.516179641187 -0.000000005384 -503.516179651059 -0.000000009872 -503.516179651572 -0.000000000513 -503.516179651584 -0.000000000011 -503.516179651576 0.000000000008 -503.516179652 15 5.009226068099e+02 -2.414836120661e+03 7.898919272960e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255582. IVT= 84848 IEndB= 84848 NGot= 4160749568 MDV= 4103082175 LenX= 4103082175 LenY= 4103060418 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= 10731 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 4160749128 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179201. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.99D-15 1.11D-09 XBig12= 8.95D+01 1.83D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.99D-15 1.11D-09 XBig12= 1.17D+01 5.07D-01. 87 vectors produced by pass 2 Test12= 4.99D-15 1.11D-09 XBig12= 3.22D-02 2.40D-02. 86 vectors produced by pass 3 Test12= 4.99D-15 1.11D-09 XBig12= 4.30D-06 1.85D-04. 36 vectors produced by pass 4 Test12= 4.99D-15 1.11D-09 XBig12= 1.19D-10 8.49D-07. 3 vectors produced by pass 5 Test12= 4.99D-15 1.11D-09 XBig12= 4.03D-15 6.08D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 386 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.073 1.865 89.578 3.003 0.469 86.915 161.979 3.017 153.610 6.485 1.089 144.847 (Enter /mnt/data/applications/G09/g09/l716.exe) PT648.600S Tue Jun 6 17:25:56 2017 -18.77095 -18.76429 -9.98861 -9.95250 -9.95051 -9.88906 -9.88500 -9.88427 -9.88347 -9.88174 -9.87597 -0.97893 -0.89196 -0.73033 -0.70954 -0.67902 -0.63771 -0.58450 -0.56874 -0.53455 -0.51187 -0.50709 -0.45723 -0.43955 -0.42055 -0.41097 -0.39766 -0.37745 -0.37419 -0.36664 -0.36051 -0.33886 -0.33551 -0.32549 -0.30760 -0.29596 -0.29437 -0.27851 -0.27658 -0.27206 -0.26798 -0.26621 -0.21957 -0.20276 0.04366 0.05776 0.08842 0.09328 0.09812 0.10338 0.10564 0.11923 0.12764 0.13076 0.14809 0.15325 0.15644 0.16069 0.16469 0.16633 0.18063 0.18189 0.18403 0.19172 0.19849 0.20241 0.20949 0.21550 0.22900 0.23224 0.24972 0.25266 0.25593 0.26439 0.27128 0.28209 0.28915 0.30878 0.31239 0.31399 0.31948 0.33278 0.33549 0.35005 0.35422 0.36452 0.37282 0.38478 0.39745 0.41994 0.44208 0.44682 0.46775 0.48772 0.49280 0.50284 0.51234 0.54861 0.55805 0.65612 0.73238 0.77893 0.80913 0.83763 0.85246 0.86573 0.88138 0.91537 0.92475 0.93905 0.97472 0.97550 0.99400 1.00975 1.02163 1.02780 1.04129 1.06854 1.08473 1.08894 1.09512 1.11838 1.13640 1.16297 1.16896 1.17369 1.19130 1.20481 1.24344 1.27659 1.30181 1.37231 1.50483 1.67988 1.79346 22.44008 22.48584 22.53698 22.57490 22.59131 22.63095 22.66163 22.68083 22.69084 41.51798 41.55347 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 O O C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.270027 -0.278730 -0.396088 -0.372592 0.000481 -0.366627 -0.353983 -0.315208 -0.303483 -0.355368 -0.696078 0.217352 0.213218 0.223128 0.185162 0.208376 0.193315 0.186725 0.187490 0.191162 0.208598 0.233506 0.210530 0.224736 0.194397 0.195302 0.214797 0.209693 0.210214 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.270027 -0.278730 0.034482 0.035698 0.208857 0.013414 0.024669 0.126897 0.131783 0.034331 -0.061373 0.00000 4.19508065e-01 1.47640592e-01 1.45464842e-01 1.33072739e+02 1.86524421e+00 8.95783541e+01 3.00258702e+00 4.68568444e-01 8.69145645e+01 -15.7363 -5.4462 -0.0003 0.0007 0.0007 7.2924 25.6937 35.4740 47.5567 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.8612 35.4391 47.0667 69.9988 90.6825 115.1293 142.4257 171.2236 225.4494 228.1787 252.4555 315.2275 407.5176 446.5403 502.3101 611.7262 661.5991 721.1915 726.8889 753.3563 808.9593 857.1650 881.5424 888.0369 892.9236 927.2874 971.0792 983.4093 996.5110 1023.4201 1034.4308 1070.2245 1081.6603 1093.2558 1109.5537 1118.4803 1148.0217 1160.2040 1192.7634 1195.7570 1223.9596 1240.1455 1260.0162 1277.5590 1281.9548 1286.8308 1292.6401 1316.9905 1325.7053 1331.4434 1350.2889 1356.8187 1371.7525 1388.7726 1447.9649 1462.2172 1464.5068 1467.7237 1473.4297 1476.6287 1476.6651 1482.1186 1488.0516 2950.7828 2954.7730 2961.4939 2965.5984 2968.5426 2971.4455 2981.8676 2987.0598 2988.7088 2991.7926 3003.7691 3023.3741 3036.4343 3060.0166 3068.1213 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1.3872 1.3723 1.3901 1.3545 1.3991 1.4211 5.4321 5.4496 5.5581 5.5402 5.5146 5.3924 5.6029 5.6963 5.6466 5.6005 5.8422 5.9281 5.9917 6.0861 6.1046 6.1043 6.1763 6.2516 6.4688 0.3630 3.7385 1.9940 1.1818 0.3879 0.1839 1.4697 0.6158 0.3738 2.1156 3.8749 3.3365 4.6299 10.1771 4.0139 4.5904 6.9944 12.2124 9.9396 22.4449 2.5019 25.3298 6.5202 3.5996 25.7318 9.7307 10.8783 19.3151 32.3751 14.9617 15.0790 1.0326 61.5716 39.9046 8.0731 21.2875 0.8586 6.0419 7.6719 5.1227 0.6943 4.5103 0.4586 2.0965 3.1360 1.4806 3.0257 3.5075 0.4207 2.8715 3.5930 32.8138 10.4542 5.9084 0.0836 0.5169 5.6197 1.8107 8.3433 5.8278 2.5495 24.6019 1.0879 10.0689 19.0041 20.1992 145.5389 38.4309 63.6889 6.8104 19.1101 79.1519 3.9458 10.0438 46.9166 70.7852 106.2216 55.0836 33.7888 31.7658 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.01 0.08 -0.03 0.00 0.11 -0.02 -0.01 0.06 0.00 0.04 0.09 -0.01 -0.01 0.08 -0.03 -0.03 0.00 0.00 0.04 0.03 0.02 -0.02 -0.16 0.12 0.04 -0.15 -0.04 -0.07 -0.10 -0.01 0.02 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