Gaussian 09 GINC-KIMIK2119 CBGUSER 000005465 EM64L-G09RevD.01 14-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 192.12659999999994 0 1 AuxInfo=1/0/N:8,9,13,15,12,7,4,10,14,5,6,11,3,2,1/E:(1,2)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:31OOO1CC3C3C3CCC3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s5;s4;s4;;s1s7s10;s6s10;s10;s1s3;s14;s4;s7;s8;s8;s8;s9;s9;s9;s12;s13;s13;s13;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30482.inp" -scrdir="/scratch/" chk=000005465.chk nprocshared=8 mem=21GB #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 000005465 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 4 4 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 12 13 13 13 14 15 15 15 11 14 6 28 14 5 8 9 16 6 7 12 11 17 18 19 20 21 22 23 11 12 13 24 25 26 27 15 29 30 31 1.3626 1.4039 1.3627 0.9715 1.2239 1.4932 1.5397 1.5399 1.0944 1.3949 1.3948 1.3949 1.3948 1.0871 1.0953 1.0956 1.0957 1.0957 1.0955 1.0953 1.3949 1.395 1.4931 1.0874 1.0954 1.0951 1.0946 1.5 1.0928 1.0937 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 5 5 5 8 8 9 4 4 6 2 2 5 5 5 11 4 4 4 18 18 19 4 4 4 21 21 22 11 11 12 1 1 7 6 6 10 10 10 10 25 25 26 1 1 3 14 14 14 29 29 30 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 14 28 8 9 16 9 16 16 6 7 7 5 12 12 11 17 17 18 19 20 19 20 20 21 22 23 22 23 23 12 13 13 7 10 10 10 24 24 25 26 27 26 27 27 3 15 15 29 30 31 30 31 31 114.0622 108.8024 112.4157 112.4169 111.2644 109.8892 104.6105 105.7616 120.7279 119.2623 120.0098 120.7487 119.2565 119.9946 119.9955 120.946 119.0584 112.0412 110.5543 110.8052 107.5865 107.845 107.8417 110.7569 110.5261 112.0576 107.8474 107.8785 107.6104 119.9976 120.7167 119.2857 119.2346 120.7586 120.0067 119.9958 119.4857 120.5185 111.7054 110.7611 110.2686 106.9477 107.8782 109.1627 125.816 109.9737 124.2101 109.709 109.3736 109.7335 108.6359 110.6736 108.6859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 11 11 28 28 8 8 9 9 16 16 5 5 5 9 9 9 16 16 16 5 5 5 8 8 8 16 16 16 4 4 7 7 4 4 6 6 2 2 5 5 5 5 17 17 12 12 13 13 11 11 13 13 11 11 11 12 12 12 1 1 1 3 3 3 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 14 14 6 6 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 7 7 7 7 12 12 12 12 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 7 10 3 15 5 12 6 7 6 7 6 7 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 2 12 2 12 11 17 11 17 10 24 10 24 1 10 1 10 1 7 1 7 6 24 6 24 25 26 27 25 26 27 29 30 31 29 30 31 90.0017 -90.1137 -0.1205 -179.9998 -43.8999 136.2876 -117.6384 62.3054 117.7333 -62.3229 -0.681 179.2628 -65.0654 174.9385 55.4322 60.9434 -59.0526 -178.5589 174.0739 54.0778 -65.4285 -55.6513 -175.1153 64.8665 178.3405 58.8765 -61.1416 65.9548 -53.5092 -173.5273 0.1296 179.9407 -179.8138 -0.0027 -179.9461 -0.0381 -0.0018 179.9061 179.8239 -0.2447 0.01 179.9414 179.8846 -0.0009 -0.0251 -179.9106 -179.8755 0.0082 0.1227 -179.9936 -0.0127 -179.9434 179.9891 0.0584 -167.6444 -48.5383 72.4065 12.3538 131.46 -107.5953 -60.6054 -179.669 61.1916 119.513 0.4494 -118.69 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6954 LenP2D= 23155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.94D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00242 0.00250 0.00417 0.00600 0.00810 0.01372 0.01573 0.01644 0.01862 0.02125 0.02154 0.02159 0.02168 0.02216 0.02427 0.02551 0.03817 0.04468 0.05118 0.05401 0.05432 0.05485 0.05511 0.05738 0.07079 0.07314 0.07365 0.07383 0.15476 0.15737 0.15866 0.15962 0.15994 0.16000 0.16001 0.16003 0.16006 0.16031 0.16068 0.16111 0.16229 0.16481 0.16566 0.16627 0.18460 0.20757 0.23255 0.23999 0.24736 0.24847 0.24993 0.25272 0.26091 0.27070 0.28509 0.28733 0.30074 0.32393 0.33095 0.33886 0.34161 0.34168 0.34183 0.34207 0.34213 0.34228 0.34236 0.34325 0.34377 0.34390 0.34502 0.34537 0.34941 0.35134 0.35474 0.42051 0.42363 0.44028 0.45460 0.46717 0.47140 0.47343 0.50444 0.53074 0.53747 0.93501 RFO step: Lambda=-4.92834541D-08. 1 2 3 0.00269588 0.00000361 0.00000000 0.00000248 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 2.72552 2.67673 2.66461 1.87057 2.35353 2.89609 2.93522 2.93172 2.10469 2.69095 2.67535 2.67171 2.65105 2.06940 2.08889 2.08971 2.08749 2.08684 2.08950 2.08832 2.67957 2.66635 2.86196 2.06822 2.08341 2.08899 2.08953 2.85905 2.08596 2.07727 2.08550 2.08463 1.93105 1.94155 1.95379 1.91135 1.94061 1.85976 1.85200 2.14417 2.10067 2.03822 2.15540 2.00961 2.11815 2.11781 2.10051 2.06486 1.92974 1.93296 1.94268 1.88373 1.87873 1.89401 1.94162 1.93040 1.93570 1.89449 1.87998 1.87957 2.03362 2.13058 2.11898 2.03915 2.10705 2.13424 2.12429 2.05906 2.09983 1.93665 1.94370 1.92871 1.89017 1.88895 1.87349 2.15902 1.90677 2.21740 1.92048 1.91590 1.92151 1.91685 1.87060 1.91807 1.95124 -1.26820 0.00258 -3.13987 -0.02800 3.12193 -1.94116 1.18319 2.15900 -0.99984 0.11000 -3.04883 -1.08917 3.10681 0.99810 1.10122 -0.98599 -3.09470 3.11180 1.02459 -1.08412 -0.98360 -3.09046 1.10851 3.11604 1.00918 -1.07504 1.10066 -1.00620 -3.09042 -0.00709 3.12567 -3.13202 0.00074 -3.13246 0.00740 -0.00709 3.13277 3.13686 -0.00426 0.00341 -3.13771 3.07210 0.00967 -0.06779 -3.13022 -3.06466 -0.00525 0.07854 3.13796 -0.00120 3.13991 3.13880 -0.00328 -2.90444 -0.79740 1.28327 0.23884 2.34588 -1.85664 -1.04671 3.12497 1.01128 2.09399 -0.01752 -2.13121 -0.00012 0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 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-0.00017 -0.00025 -0.00013 -0.00012 -0.00020 0.00016 0.00016 0.00025 0.00034 0.00034 0.00043 0.00017 0.00017 0.00026 -0.00047 -0.00042 0.00004 0.00010 0.00053 0.00059 0.00003 0.00009 -0.00005 -0.00014 -0.00010 -0.00019 0.00001 -0.00016 -0.00005 -0.00022 -0.00005 0.00015 0.00022 0.00043 -0.00003 0.00007 -0.00030 -0.00020 0.00002 0.00016 0.00013 0.00030 0.00044 0.00042 -0.00149 -0.00137 -0.00165 -0.00171 -0.00159 -0.00187 -0.00013 0.00005 0.00002 -0.00002 0.00000 0.00009 0.00004 -0.00005 -0.00003 0.00002 0.00000 -0.00001 0.00003 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00005 -0.00002 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00011 -0.00006 -0.00004 0.00024 -0.00010 0.00005 0.00003 -0.00020 -0.00006 0.00010 -0.00005 0.00001 -0.00006 0.00005 0.00004 0.00002 -0.00005 -0.00011 0.00006 0.00001 0.00004 0.00000 0.00000 0.00001 0.00001 0.00007 -0.00002 0.00001 -0.00008 0.00000 0.00001 -0.00001 -0.00003 0.00005 -0.00003 -0.00001 -0.00001 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-0.00001 0.00021 -0.00021 -0.00028 0.00027 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00006 0.00006 -0.00023 0.00009 0.00004 0.00009 -0.00002 0.00003 0.00001 -0.00008 0.00012 0.00002 0.00005 -0.00014 0.00005 -0.00017 0.00012 0.00030 -0.00027 -0.00002 -0.00003 0.00003 0.00000 0.00004 -0.00001 -0.00008 0.00011 -0.00008 0.00002 -0.00007 -0.00005 0.00012 -0.00018 0.00008 0.00009 -0.00012 -0.00010 0.00023 -0.00163 -0.00153 0.00009 -0.00011 0.00066 0.00058 0.00426 0.00336 0.00414 0.00324 0.00425 0.00335 -0.00022 -0.00023 -0.00036 0.00015 0.00014 0.00001 0.00001 -0.00001 -0.00013 0.00047 0.00049 0.00063 0.00049 0.00050 0.00064 0.00037 0.00039 0.00053 -0.00065 -0.00057 0.00021 0.00030 0.00076 0.00074 -0.00009 -0.00011 -0.00014 -0.00015 -0.00022 -0.00023 -0.00012 -0.00021 -0.00010 -0.00019 0.00017 0.00029 0.00031 0.00042 -0.00008 -0.00006 -0.00021 -0.00020 -0.00020 -0.00004 -0.00008 -0.00005 0.00010 0.00007 -0.00276 -0.00255 -0.00295 -0.00297 -0.00276 -0.00316 2.72531 2.67678 2.66446 1.87057 2.35355 2.89615 2.93532 2.93164 2.10471 2.69108 2.67530 2.67168 2.65104 2.06941 2.08890 2.08972 2.08749 2.08683 2.08950 2.08833 2.67960 2.66634 2.86198 2.06823 2.08341 2.08897 2.08957 2.85900 2.08602 2.07725 2.08548 2.08457 1.93109 1.94130 1.95422 1.91117 1.94059 1.85996 1.85178 2.14389 2.10094 2.03823 2.15540 2.00962 2.11814 2.11782 2.10045 2.06492 1.92951 1.93305 1.94272 1.88381 1.87872 1.89404 1.94163 1.93033 1.93582 1.89451 1.88004 1.87943 2.03367 2.13041 2.11910 2.03944 2.10678 2.13422 2.12426 2.05910 2.09983 1.93669 1.94369 1.92863 1.89028 1.88887 1.87351 2.15895 1.90672 2.21752 1.92030 1.91598 1.92159 1.91673 1.87050 1.91830 1.94962 -1.26973 0.00267 -3.13998 -0.02734 3.12251 -1.93690 1.18655 2.16314 -0.99659 0.11426 -3.04548 -1.08939 3.10658 0.99774 1.10137 -0.98585 -3.09469 3.11181 1.02458 -1.08425 -0.98312 -3.08997 1.10914 3.11653 1.00968 -1.07439 1.10103 -1.00582 -3.08989 -0.00774 3.12510 -3.13181 0.00103 -3.13170 0.00814 -0.00718 3.13266 3.13672 -0.00441 0.00319 -3.13794 3.07198 0.00946 -0.06789 -3.13041 -3.06449 -0.00496 0.07885 3.13838 -0.00128 3.13985 3.13858 -0.00348 -2.90464 -0.79744 1.28319 0.23879 2.34598 -1.85657 -1.04947 3.12242 1.00833 2.09102 -0.02028 -2.13437 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000013 0.009490 0.002696 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.369760e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 4 4 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 12 13 13 13 14 15 15 15 11 14 6 28 14 5 8 9 16 6 7 12 11 17 18 19 20 21 22 23 11 12 13 24 25 26 27 15 29 30 31 1.4423 1.4165 1.4101 0.9899 1.2454 1.5325 1.5533 1.5514 1.1138 1.424 1.4157 1.4138 1.4029 1.0951 1.1054 1.1058 1.1046 1.1043 1.1057 1.1051 1.418 1.411 1.5145 1.0945 1.1025 1.1054 1.1057 1.5129 1.1038 1.0992 1.1036 -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 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 11 6 5 5 5 8 8 9 4 4 6 2 2 5 5 5 11 4 4 4 18 18 19 4 4 4 21 21 22 11 11 12 1 1 7 6 6 10 10 10 10 25 25 26 1 1 3 14 14 14 29 29 30 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 14 28 8 9 16 9 16 16 6 7 7 5 12 12 11 17 17 18 19 20 19 20 20 21 22 23 22 23 23 12 13 13 7 10 10 10 24 24 25 26 27 26 27 27 3 15 15 29 30 31 30 31 31 119.4408 110.6408 111.2428 111.9438 109.5121 111.1886 106.5562 106.1117 122.8519 120.3597 116.7815 123.4951 115.1421 121.3611 121.3418 120.3502 118.308 110.5659 110.7507 111.3073 107.9295 107.6435 108.5187 111.2464 110.6039 110.9076 108.5461 107.7152 107.6915 116.5179 122.0735 121.4085 116.8344 120.7252 122.2828 121.7129 117.9756 120.3115 110.962 111.3658 110.507 108.2988 108.2288 107.3428 123.7027 109.2498 127.0475 110.0355 109.773 110.0941 109.8271 107.1776 109.8973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 11 11 28 28 8 8 9 9 16 16 5 5 5 9 9 9 16 16 16 5 5 5 8 8 8 16 16 16 4 4 7 7 4 4 6 6 2 2 5 5 5 5 17 17 12 12 13 13 11 11 13 13 11 11 11 12 12 12 1 1 1 3 3 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 11 11 14 14 6 6 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 7 7 7 7 12 12 12 12 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 7 10 3 15 5 12 6 7 6 7 6 7 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 2 12 2 12 11 17 11 17 10 24 10 24 1 10 1 10 1 7 1 7 6 24 6 24 25 26 27 25 26 27 29 30 31 29 30 111.7981 -72.6625 0.1479 -179.9013 -1.604 178.8735 -111.2203 67.7917 123.7015 -57.2864 6.3028 -174.6851 -62.4048 178.0068 57.1869 63.0951 -56.4932 -177.3132 178.2929 58.7046 -62.1154 -56.3559 -177.0702 63.513 178.536 57.8217 -61.5951 63.063 -57.6513 -177.0681 -0.4063 179.0874 -179.4514 0.0423 -179.4766 0.424 -0.4063 179.4944 179.7289 -0.244 0.1953 -179.7776 176.0183 0.554 -3.8843 -179.3486 -175.5921 -0.3006 4.5002 179.7917 -0.0686 179.9037 179.8398 -0.1879 -166.4122 -45.6876 73.5258 13.6846 134.4091 -106.3774 -59.9718 179.0474 57.9421 119.9769 -1.0038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.12659999999994 AuxInfo=1/0/N:8,9,13,15,12,7,4,10,14,5,6,11,3,2,1/E:(1,2)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:31OOO1CC3C3C3CCC3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s5;s4;s4;;s1s7s10;s6s10;s10;s1s3;s14;s4;s7;s8;s8;s8;s9;s9;s9;s12;s13;s13;s13;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.514985 0.000000 2.340911 5.957004 0.000000 4.870572 2.856784 5.372347 0.000000 3.653791 2.397182 4.306868 1.493156 0.000000 4.152309 1.362719 4.732585 2.510726 1.394905 0.000000 2.378805 3.665949 3.311022 2.492184 1.394790 2.416066 0.000000 5.274609 3.939007 6.235379 1.539673 2.520598 3.584408 3.086357 0.000000 5.276584 3.942163 5.205742 1.539901 2.520807 3.585308 3.086668 2.520931 0.000000 2.397209 3.654336 3.327029 4.282764 2.789688 2.416098 2.416021 5.068376 5.069668 0.000000 1.362635 4.152396 2.687520 3.777119 2.415805 2.789757 1.394803 4.380919 4.381831 1.394883 0.000000 3.666011 2.379269 4.319446 3.789530 2.416018 1.394948 2.789866 4.745092 4.746461 1.394981 2.416064 0.000000 2.856664 4.871477 3.680682 5.775847 4.282731 3.777564 3.789345 6.515865 6.517316 1.493118 2.510535 2.492611 0.000000 1.403909 6.223186 1.223898 5.518614 4.389075 4.896805 3.157470 6.118543 5.567726 3.178103 2.321146 4.404188 3.420176 0.000000 2.378986 7.675710 2.410848 6.823787 5.765517 6.331733 4.446802 7.236593 6.817961 4.472199 3.626815 5.785361 4.411835 1.499982 0.000000 5.764578 2.388654 6.192750 1.094385 2.147667 2.608996 3.408359 2.101985 2.117668 4.797102 4.562461 4.000907 6.262346 6.422171 7.784499 0.000000 2.599307 4.557327 3.478881 2.709112 2.164894 3.407518 1.087130 2.961401 2.962325 3.394760 2.144830 3.876890 4.653838 3.226791 4.301971 3.773684 0.000000 4.803836 4.728037 5.870428 2.199101 2.846986 4.101153 2.890252 1.095314 2.796998 5.102035 4.161212 5.077653 6.487210 5.623041 6.587139 3.041309 2.416902 0.000000 6.315365 4.564549 7.137823 2.180715 3.463734 4.451690 4.109906 1.095627 2.759564 6.117829 5.441118 5.703802 7.579909 7.086947 8.183176 2.396016 3.890724 1.767849 0.000000 5.408410 3.796326 6.673756 2.183952 2.755229 3.519443 3.375374 1.095719 3.482438 4.978658 4.471057 4.580880 6.355515 6.438722 7.542427 2.475918 3.457700 1.770840 1.771056 0.000000 5.414737 3.800544 4.931540 2.183493 2.756295 3.521017 3.378091 3.481909 1.095651 4.982713 4.475047 4.584072 6.360050 5.516204 6.842697 2.496471 3.461711 3.811593 3.762505 4.333722 0.000000 6.316008 4.568440 6.249323 2.180469 3.463678 4.452944 4.109250 2.757730 1.095504 6.118827 5.441206 5.705379 7.581122 6.611884 7.810779 2.410565 3.889875 3.129766 2.542661 3.762294 1.770965 0.000000 4.804130 4.729603 4.706969 2.199508 2.845901 4.100387 2.888992 2.798892 1.095315 5.101141 4.160166 5.076944 6.486333 4.988455 6.101768 3.052926 2.417071 2.629500 3.134899 3.812566 1.771162 1.768022 0.000000 4.553514 2.607433 5.090537 4.658730 3.397947 2.149741 3.877190 5.634269 5.635360 2.160757 3.404938 1.087356 2.702380 5.228811 6.565302 4.676382 4.964237 6.062704 6.540386 5.375168 5.377473 6.542072 6.061684 0.000000 3.922229 4.849372 4.663276 6.258745 4.789859 3.988632 4.563558 7.036190 7.115360 2.153837 3.416725 2.599316 1.095382 4.501379 5.478660 6.581597 5.517074 7.144270 8.074360 6.766466 6.908833 8.144303 7.223185 2.352630 0.000000 2.704357 5.612411 4.043687 6.252090 4.786778 4.462593 4.092810 6.768142 7.049530 2.141932 2.754687 3.278895 1.095107 3.452331 4.144873 6.827628 4.815319 6.612087 7.858990 6.534356 7.029452 8.104407 6.909631 3.562602 1.760245 0.000000 3.009205 5.444908 3.145748 6.241930 4.775868 4.352190 4.189737 7.110584 6.756119 2.135412 2.903332 3.133136 1.094622 3.092528 4.023361 6.765928 4.967841 7.031944 8.152956 7.090246 6.469216 7.842891 6.654963 3.327628 1.770381 1.784496 0.000000 5.905716 0.971507 6.078064 2.574353 2.530120 1.911602 3.872525 3.830440 3.389479 4.254235 4.565553 3.082707 5.537675 6.474708 7.949287 1.920442 4.632500 4.673688 4.291214 3.915452 3.137459 3.900443 4.302971 3.393845 5.603820 6.318538 5.988987 0.000000 2.642017 7.996893 3.105628 7.429739 6.249374 6.650302 4.963062 7.807669 7.599395 4.532854 3.921498 5.913724 4.145614 2.132989 1.092762 8.348193 4.964304 7.194890 8.807981 7.978195 7.628097 8.621088 6.956444 6.581221 5.144572 3.679850 3.783451 8.384337 0.000000 3.318873 8.312491 2.550995 7.454685 6.450645 7.005183 5.188830 7.978092 7.260305 5.210987 4.438001 6.468727 5.097177 2.129453 1.093709 8.401226 5.016922 7.339075 8.877493 8.377662 7.171768 8.231290 6.513882 7.208309 6.128260 4.955013 4.510339 8.507600 1.775998 0.000000 2.646933 7.990799 3.101636 6.787952 5.886067 6.642888 4.504073 6.990559 6.753707 4.988634 3.925181 6.264841 5.122549 2.133230 1.092672 7.814452 4.119810 6.212630 7.887139 7.322782 6.933776 7.674512 5.931616 7.136572 6.205815 4.761085 4.900800 8.234335 1.797540 1.776480 0.000000 0.9061422 0.4026690 0.3190751 -9.94963 -9.91029 -9.90985 -9.90579 -9.90364 -9.90051 -9.89486 -9.88538 -9.88398 -9.88225 -1.03897 -0.98606 -0.96307 -0.79114 -0.74439 -0.70815 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13227 0.85935 0.94442 0.89434 1.08036 1.22578 1.16396 0.21815 0.39671 0.34180 1.13221 0.85953 0.94404 0.88111 1.07586 1.22140 1.19615 0.28888 0.40527 0.40276 1.13251 0.85915 0.97807 0.84396 1.24875 1.06531 1.07583 0.39232 0.37613 0.21953 1.17424 0.81407 0.72105 0.59021 0.89928 0.88431 0.86833 0.13895 0.08826 0.06171 1.17427 0.81389 0.74872 0.37656 0.91638 0.91240 0.81009 -0.14842 -0.27659 0.18807 1.17433 0.81385 0.76798 0.32791 0.81471 0.93609 0.83028 0.03498 0.07303 0.20013 1.17429 0.81391 0.74899 0.53963 0.92042 0.93658 0.79490 0.13628 0.24333 0.24177 1.17424 0.81428 0.72787 0.68554 0.92310 0.91504 0.87676 0.21279 0.22515 0.14654 1.17424 0.81429 0.72743 0.68239 0.92787 0.89065 0.89679 0.21541 0.17761 0.18498 1.17433 0.81389 0.75657 0.36562 0.92007 0.90852 0.78679 -0.10462 -0.20690 0.17474 1.17424 0.81382 0.76268 0.31624 0.80652 0.93440 0.86520 0.00777 -0.06028 0.17551 1.17430 0.81396 0.74787 0.55036 0.90721 0.93959 0.80533 0.14547 0.23464 0.24503 1.17414 0.81429 0.72364 0.72363 0.90792 0.91475 0.93637 0.19217 0.21373 0.22814 1.17464 0.81400 0.81140 0.22526 0.86341 0.74921 0.83234 0.09081 0.14217 0.07472 1.17413 0.81430 0.72871 0.70361 0.88084 0.93043 0.95267 0.15789 0.20160 0.21438 0.52525 0.29088 0.51781 0.23122 0.51559 0.26859 0.51534 0.26967 0.51399 0.25051 0.51502 0.26135 0.51519 0.26859 0.51546 0.26306 0.51590 0.22215 0.51470 0.25430 0.51147 0.25101 0.51230 0.24240 0.49171 0.15073 0.50738 0.24320 0.50812 0.24344 0.50744 0.24397 0.1965 -1.4159 0.5024 1.5152 -76.7004 -86.4494 -94.8645 4.5138 7.8723 -2.9034 9.3044 -0.4447 -8.8597 4.5138 7.8723 -2.9034 33.9884 9.6468 -0.8367 26.7583 -21.1089 -5.7769 -15.2378 10.1882 3.0967 -0.9047 -2801.1893 -1277.2995 -406.8346 -59.2105 63.8974 -31.1717 -4.1387 15.8219 -1.7247 -739.5422 -585.8355 -294.5192 -13.7345 1.6542 -17.7675 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 0 192.12659999999994 AuxInfo=1/0/N:8,9,13,15,12,7,4,10,14,5,6,11,3,2,1/E:(1,2)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:31OOO1CC3C3C3CCC3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s5;s4;s4;;s1s7s10;s6s10;s10;s1s3;s14;s4;s7;s8;s8;s8;s9;s9;s9;s12;s13;s13;s13;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.633836 0.000000 2.348454 6.335507 0.000000 4.977532 3.035571 6.049944 0.000000 3.742865 2.496434 4.816973 1.532544 0.000000 4.227040 1.410052 5.053830 2.596948 1.423991 0.000000 2.423837 3.744096 3.759095 2.558558 1.415733 2.418433 0.000000 5.381238 4.026759 6.908767 1.553251 2.546809 3.606222 3.186258 0.000000 5.332215 4.194187 6.012801 1.551402 2.555883 3.705940 3.108006 2.561517 0.000000 2.486084 3.704330 3.250418 4.428895 2.896636 2.467170 2.470546 5.182149 5.210159 0.000000 1.442285 4.194202 2.825029 3.857404 2.457331 2.788036 1.402877 4.473102 4.428146 1.417970 0.000000 3.742705 2.383498 4.398212 3.894878 2.474290 1.413806 2.798266 4.788637 4.877088 1.410974 2.405834 0.000000 2.961043 4.931465 3.260583 5.943345 4.411122 3.858773 3.863568 6.647446 6.678336 1.514486 2.566120 2.551812 0.000000 1.416465 6.504360 1.245435 5.940790 4.723285 5.127695 3.452288 6.535919 6.026715 3.210598 2.468780 4.515898 3.272598 0.000000 2.389234 7.912440 2.471958 7.124278 6.005767 6.515155 4.641887 7.509894 7.150427 4.545671 3.753968 5.904540 4.391543 1.512946 0.000000 5.876313 2.560357 6.806093 1.113752 2.174706 2.683849 3.465984 2.153821 2.146229 4.927746 4.630594 4.094071 6.417678 6.812929 8.075421 0.000000 2.594516 4.664533 4.012958 2.769492 2.184083 3.424523 1.095078 3.105907 2.942781 3.443511 2.150414 3.892626 4.716301 3.546655 4.494364 3.838436 0.000000 4.836544 4.774907 6.522353 2.200174 2.824191 4.065855 2.938474 1.105393 2.840800 5.141466 4.192652 5.050612 6.539893 5.999099 6.808512 3.085835 2.539768 0.000000 6.406404 4.723975 7.856617 2.202853 3.509095 4.522342 4.201348 1.105826 2.790918 6.251974 5.532609 5.788270 7.731101 7.513262 8.453063 2.486098 4.003990 1.788114 0.000000 5.568923 3.797333 7.263640 2.209023 2.793917 3.509431 3.515760 1.104650 3.528852 5.100749 4.601740 4.603845 6.498191 6.835636 7.810016 2.516590 3.658102 1.783913 1.794175 0.000000 5.467681 4.096688 5.718528 2.206360 2.798373 3.676464 3.377131 3.528755 1.104309 5.134281 4.508874 4.749906 6.536311 5.959917 7.187712 2.513373 3.401812 3.855599 3.807662 4.385182 0.000000 6.372525 4.855206 7.083852 2.199268 3.513804 4.595126 4.146849 2.798514 1.105717 6.273947 5.499595 5.855984 7.756564 7.080755 8.144627 2.468123 3.889043 3.184511 2.571903 3.807157 1.794119 0.000000 4.800699 4.936992 5.544903 2.202660 2.849587 4.176436 2.870106 2.833131 1.105093 5.194401 4.165244 5.159775 6.596992 5.437500 6.412040 3.082410 2.344762 2.665283 3.154496 3.856612 1.784210 1.785077 0.000000 4.652914 2.545229 5.091039 4.751964 3.447196 2.156009 3.892119 5.651491 5.774901 2.178862 3.411983 1.094453 2.774480 5.315265 6.686776 4.752373 4.986753 6.015435 6.605452 5.353209 5.566076 6.703299 6.157842 0.000000 4.021869 4.889406 4.269048 6.425281 4.914771 4.070994 4.631509 7.141627 7.294115 2.168832 3.463219 2.663224 1.102494 4.368651 5.452347 6.740663 5.576933 7.164874 8.210985 6.865390 7.120860 8.340708 7.347280 2.437210 0.000000 2.752104 5.705636 3.486520 6.423824 4.923084 4.562223 4.166963 6.913037 7.183963 2.176133 2.811610 3.358714 1.105445 3.139420 3.937065 7.006636 4.867260 6.661240 8.016066 6.718860 7.172076 8.252756 6.976786 3.665161 1.789638 0.000000 3.158156 5.504579 2.626867 6.415593 4.908401 4.433065 4.277038 7.267059 6.930932 2.165555 2.976321 3.190718 1.105734 2.975728 4.108589 6.908474 5.046065 7.130148 8.324041 7.252572 6.648532 8.030398 6.798023 3.396178 1.789083 1.781398 0.000000 6.101250 0.989864 6.869554 2.549415 2.558376 1.987992 3.952167 3.523980 3.683983 4.444466 4.686418 3.230292 5.774093 7.006946 8.389075 1.790636 4.711897 4.416996 4.042257 3.388071 3.673231 4.168605 4.560730 3.520638 5.818975 6.503610 6.324701 0.000000 2.652634 8.169462 3.173489 7.592785 6.395380 6.784541 5.058846 7.860875 7.812025 4.641665 4.029021 6.042893 4.255000 2.156804 1.103842 8.522135 5.011552 7.157538 8.850033 8.018899 7.915653 8.816176 7.121066 6.743148 5.234340 3.555156 4.116336 8.712309 0.000000 3.339996 8.648236 2.635530 7.923474 6.812689 7.276282 5.488017 8.420958 7.815021 5.276131 4.595973 6.619004 4.980015 2.150018 1.099244 8.850054 5.345582 7.742206 9.339170 8.778061 7.737769 8.804980 7.069032 7.339761 6.002948 4.611548 4.474257 9.140513 1.802756 0.000000 2.637517 8.161489 3.184338 6.965583 6.028823 6.754089 4.617974 7.193543 6.895541 5.058518 4.016494 6.347504 5.161586 2.157366 1.103601 7.990702 4.218479 6.378401 8.064604 7.568350 7.056162 7.812020 6.041902 7.233036 6.242723 4.697366 5.003410 8.526842 1.776501 1.803333 0.000000 0.9176005 0.3658582 0.2937488 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= 179 179 179 179 180 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6893 LenP2D= 22867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.40D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -691.264036018792 -691.267852479849 -0.003816461056 -691.487336322935 -0.219483843086 -690.855116872517 0.632219450418 -691.597312948031 -0.742196075514 -691.648783179174 -0.051470231143 -691.650776593347 -0.001993414173 -691.650840775338 -0.000064181991 -691.650855043081 -0.000014267743 -691.650858513331 -0.000003470250 -691.650849281610 0.000009231720 -691.650849516824 -0.000000235214 -691.650849494059 0.000000022764 -691.650849565140 -0.000000071080 -691.650849573652 -0.000000008513 -691.650849573985 -0.000000000332 -691.650849574046 -0.000000000061 -691.650849574010 0.000000000036 -691.650849574 18 6.893437703980e+02 -3.642082742186e+03 1.247288919338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854215. IVT= 120532 IEndB= 120532 NGot= 2818572288 MDV= 2679782226 LenX= 2679782226 LenY= 2679748661 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.72965470e-02 -5.57066980e-01 1.97641874e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.035613183 -0.014525767 0.008665908 -0.022891924 0.028739806 -0.006063108 -0.017263793 0.006095655 -0.027772433 -0.012461750 -0.018186912 0.000811527 -0.003118114 -0.014791810 0.003264264 0.025015598 -0.003778235 0.003935484 0.006125970 -0.000241992 0.001643916 -0.001048593 0.001837251 0.003664816 -0.000221409 0.000387566 -0.003320618 0.007030078 0.016024811 0.002038530 -0.048584085 0.010981542 -0.004466858 -0.004173505 0.004484978 0.001928439 0.005551414 0.005216743 0.002587719 0.028903420 -0.012104591 0.017352546 0.002496023 -0.001446917 -0.003807710 -0.005846670 0.008145917 -0.001980305 0.000063367 -0.005417271 0.000900703 0.005536097 -0.003635890 0.001414840 -0.005458375 -0.003824659 -0.000797492 -0.000401413 0.003922577 0.004653492 0.002336875 0.001306884 -0.006409297 -0.005682025 -0.003946275 -0.000097539 0.005214016 -0.003073823 0.001652710 -0.000657225 0.004279495 -0.001169145 -0.001995846 0.004226810 -0.001747609 0.006446615 -0.001915654 0.003555507 0.007763158 -0.000435647 -0.004031518 -0.014450990 -0.006198772 -0.008113347 0.003408500 0.002042562 0.007495845 0.001682505 -0.001251358 -0.003697216 0.001068898 -0.002917026 0.007907949 0.048584085 0.010763765 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -691.671098118609 -691.671126196942 -0.000028078333 -691.671125899473 0.000000297469 -691.671126262228 -0.000000362755 -691.671126290401 -0.000000028173 -691.671126292864 -0.000000002462 -691.671126293070 -0.000000000206 -691.671126293078 -0.000000000008 -691.671126293093 -0.000000000016 -691.671126293 9 6.882761276373e+02 -3.595891769850e+03 1.224877696914e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854215. IVT= 120532 IEndB= 120532 NGot= 2818572288 MDV= 2679782226 LenX= 2679782226 LenY= 2679748661 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= 16653 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13236 0.85932 0.94604 0.90754 1.02240 1.22780 1.17925 0.20467 0.43748 0.38156 1.13231 0.85943 0.94860 0.89893 0.98654 1.16093 1.30639 0.21027 0.38722 0.52191 1.13254 0.85913 0.97789 0.85788 1.26637 1.05172 1.05627 0.42071 0.36267 0.23187 1.17433 0.81409 0.72101 0.61080 0.87555 0.87076 0.86572 0.13121 0.08712 0.05671 1.17433 0.81398 0.74420 0.40608 0.90053 0.88889 0.81320 -0.14727 -0.29752 0.21554 1.17445 0.81387 0.76763 0.39019 0.80596 0.90962 0.81360 0.05929 0.05940 0.19852 1.17432 0.81395 0.74790 0.55890 0.91029 0.93577 0.78922 0.13545 0.23647 0.25242 1.17428 0.81433 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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 -0.298427 -0.412526 -0.217064 -0.207308 0.488044 0.007470 -0.554696 -0.677068 -0.683318 0.387102 0.230560 -0.536287 -0.819728 0.242189 -0.747848 0.158056 0.248892 0.220368 0.213900 0.228946 0.233369 0.213561 0.215893 0.256514 0.228163 0.228727 0.266185 0.339031 0.250330 0.246968 0.250002 0.00000 -3.39396429e-01 -8.05068194e-01 6.80366835e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8627 -2.0463 1.7293 2.8146 -73.8615 -86.3691 -97.2297 3.4399 6.9762 0.0734 11.9586 -0.5490 -11.4096 3.4399 6.9762 0.0734 1.0409 1.1448 13.1864 25.3479 -23.2195 20.4857 -12.1234 2.5271 4.9564 -2.9147 -3029.2930 -1283.4022 -395.1184 -129.3989 101.4686 -41.2417 19.8477 29.3740 27.2573 -783.4718 -672.5708 -295.3070 9.4542 -3.8713 -18.3884 0 -691.6711263 3.894E-9 2.576E-5 8.8909186,-0.4081479,-8.4827706,2.5574629,5.186651,0.0545767 C01 [X(C12H16O3)] -0.3393964 -0.8050682 0.6803668 @ -0.000116379 0.000068672 -0.000035466 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0.000002625 0.000001039 0.000008339 0.000007107 -0.000001839 0.000001528 0.000002887 -0.000002722 0.000007102 0.000020228 192.12659999999994 AuxInfo=1/0/N:8,9,13,15,12,7,4,10,14,5,6,11,3,2,1/E:(1,2)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:31OOO1CC3C3C3CCC3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s5;s4;s4;;s1s7s10;s6s10;s10;s1s3;s14;s4;s7;s8;s8;s8;s9;s9;s9;s12;s13;s13;s13;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000005465 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:8,9,13,15,12,7,4,10,14,5,6,11,3,2,1/E:(1,2)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:31OOO1CC3C3C3CCC3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s5;s4;s4;;s1s7s10;s6s10;s10;s1s3;s14;s4;s7;s8;s8;s8;s9;s9;s9;s12;s13;s13;s13;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31956.inp" -scrdir="/scratch/" chk=000005465-Freq.chk nprocshared=8 mem=21GB #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 000005465 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000147 0.000038 0.079698 0.029919 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.996982e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 991.0668357662 182 424 182 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 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 0 192.12659999999994 AuxInfo=1/0/N:8,9,13,15,12,7,4,10,14,5,6,11,3,2,1/E:(1,2)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:31OOO1CC3C3C3CCC3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s5;s4;s4;;s1s7s10;s6s10;s10;s1s3;s14;s4;s7;s8;s8;s8;s9;s9;s9;s12;s13;s13;s13;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.633835 0.000000 2.348455 6.335506 0.000000 4.977532 3.035572 6.049944 0.000000 3.742864 2.496433 4.816973 1.532545 0.000000 4.227040 1.410052 5.053830 2.596948 1.423991 0.000000 2.423837 3.744095 3.759095 2.558558 1.415733 2.418433 0.000000 5.381238 4.026759 6.908767 1.553251 2.546809 3.606222 3.186258 0.000000 5.332215 4.194187 6.012801 1.551401 2.555884 3.705940 3.108006 2.561517 0.000000 2.486084 3.704330 3.250418 4.428895 2.896636 2.467170 2.470546 5.182149 5.210159 0.000000 1.442286 4.194202 2.825029 3.857404 2.457330 2.788035 1.402877 4.473102 4.428146 1.417970 0.000000 3.742705 2.383497 4.398212 3.894878 2.474289 1.413806 2.798266 4.788637 4.877088 1.410974 2.405834 0.000000 2.961043 4.931464 3.260582 5.943345 4.411121 3.858773 3.863568 6.647446 6.678336 1.514485 2.566120 2.551812 0.000000 1.416466 6.504360 1.245435 5.940790 4.723285 5.127695 3.452289 6.535919 6.026715 3.210599 2.468780 4.515899 3.272598 0.000000 2.389233 7.912439 2.471958 7.124278 6.005766 6.515155 4.641886 7.509893 7.150427 4.545671 3.753968 5.904539 4.391542 1.512945 0.000000 5.876312 2.560357 6.806092 1.113752 2.174706 2.683848 3.465984 2.153821 2.146228 4.927745 4.630593 4.094071 6.417677 6.812929 8.075420 0.000000 2.594516 4.664533 4.012958 2.769492 2.184082 3.424523 1.095078 3.105907 2.942781 3.443512 2.150414 3.892626 4.716301 3.546656 4.494364 3.838435 0.000000 4.836544 4.774907 6.522354 2.200174 2.824192 4.065855 2.938475 1.105393 2.840800 5.141467 4.192652 5.050613 6.539894 5.999100 6.808512 3.085835 2.539769 0.000000 6.406404 4.723975 7.856617 2.202853 3.509096 4.522342 4.201348 1.105826 2.790919 6.251974 5.532609 5.788270 7.731100 7.513262 8.453062 2.486098 4.003990 1.788114 0.000000 5.568923 3.797333 7.263641 2.209024 2.793917 3.509431 3.515760 1.104651 3.528852 5.100749 4.601740 4.603845 6.498191 6.835637 7.810016 2.516590 3.658102 1.783913 1.794175 0.000000 5.467680 4.096687 5.718527 2.206359 2.798373 3.676463 3.377131 3.528754 1.104308 5.134281 4.508874 4.749906 6.536310 5.959917 7.187711 2.513372 3.401811 3.855599 3.807662 4.385182 0.000000 6.372525 4.855206 7.083852 2.199267 3.513804 4.595126 4.146849 2.798513 1.105716 6.273947 5.499595 5.855984 7.756564 7.080755 8.144627 2.468122 3.889043 3.184511 2.571903 3.807156 1.794119 0.000000 4.800699 4.936993 5.544903 2.202660 2.849588 4.176436 2.870107 2.833131 1.105093 5.194401 4.165244 5.159775 6.596992 5.437500 6.412040 3.082410 2.344762 2.665284 3.154497 3.856612 1.784210 1.785077 0.000000 4.652914 2.545229 5.091039 4.751964 3.447196 2.156010 3.892119 5.651491 5.774901 2.178862 3.411983 1.094453 2.774480 5.315265 6.686775 4.752373 4.986753 6.015435 6.605451 5.353209 5.566075 6.703298 6.157842 0.000000 4.021870 4.889406 4.269048 6.425281 4.914771 4.070994 4.631509 7.141628 7.294115 2.168833 3.463220 2.663224 1.102494 4.368652 5.452346 6.740663 5.576934 7.164875 8.210986 6.865391 7.120860 8.340708 7.347281 2.437210 0.000000 2.752104 5.705636 3.486520 6.423824 4.923084 4.562224 4.166962 6.913037 7.183963 2.176133 2.811610 3.358714 1.105445 3.139420 3.937065 7.006636 4.867260 6.661240 8.016066 6.718860 7.172075 8.252756 6.976786 3.665162 1.789639 0.000000 3.158156 5.504578 2.626867 6.415593 4.908401 4.433065 4.277038 7.267060 6.930933 2.165554 2.976321 3.190719 1.105734 2.975728 4.108588 6.908473 5.046065 7.130148 8.324042 7.252572 6.648532 8.030398 6.798024 3.396178 1.789083 1.781398 0.000000 6.101250 0.989864 6.869554 2.549415 2.558376 1.987992 3.952167 3.523980 3.683983 4.444466 4.686418 3.230292 5.774093 7.006946 8.389075 1.790636 4.711896 4.416996 4.042256 3.388071 3.673231 4.168604 4.560730 3.520637 5.818975 6.503610 6.324701 0.000000 2.652634 8.169462 3.173489 7.592785 6.395380 6.784542 5.058847 7.860875 7.812025 4.641666 4.029021 6.042894 4.255001 2.156804 1.103842 8.522135 5.011553 7.157538 8.850034 8.018900 7.915654 8.816176 7.121066 6.743148 5.234341 3.555156 4.116337 8.712309 0.000000 3.339997 8.648236 2.635530 7.923474 6.812689 7.276282 5.488017 8.420958 7.815022 5.276131 4.595974 6.619004 4.980016 2.150017 1.099244 8.850054 5.345582 7.742206 9.339170 8.778061 7.737769 8.804980 7.069032 7.339761 6.002949 4.611549 4.474258 9.140514 1.802755 0.000000 2.637517 8.161489 3.184338 6.965583 6.028823 6.754089 4.617973 7.193543 6.895541 5.058519 4.016494 6.347504 5.161587 2.157366 1.103601 7.990702 4.218480 6.378401 8.064604 7.568350 7.056162 7.812020 6.041902 7.233036 6.242724 4.697367 5.003410 8.526842 1.776501 1.803333 0.000000 C12H16O3 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 0 192.12659999999994 AuxInfo=1/0/N:8,9,13,15,12,7,4,10,14,5,6,11,3,2,1/E:(1,2)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:31OOO1CC3C3C3CCC3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s5;s4;s4;;s1s7s10;s6s10;s10;s1s3;s14;s4;s7;s8;s8;s8;s9;s9;s9;s12;s13;s13;s13;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9176006 0.3658582 0.2937488 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= 7503 NPrTT= 38038 LenC2= 6893 LenP2D= 22867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.40D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -691.305513082732 -691.278660656164 0.026852426568 -691.490263925095 -0.211603268931 -690.969848680598 0.520415244497 -691.632564099420 -0.662715418822 -691.668429713734 -0.035865614314 -691.671024038428 -0.002594324694 -691.671099252664 -0.000075214235 -691.671108773726 -0.000009521062 -691.671112211308 -0.000003437582 -691.671094629542 0.000017581766 -691.671094963894 -0.000000334352 -691.671094912545 0.000000051349 -691.671095014065 -0.000000101520 -691.671095017729 -0.000000003664 -691.671095017800 -0.000000000070 -691.671095017887 -0.000000000088 -691.671095017896 -0.000000000008 -691.671095018 18 6.882762153153e+02 -3.595891809632e+03 1.224877663533e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854519. IVT= 120836 IEndB= 120836 NGot= 2818572288 MDV= 2679781922 LenX= 2679781922 LenY= 2679748357 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 2818571792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742804. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.35D-15 1.04D-09 XBig12= 2.83D+02 7.02D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.35D-15 1.04D-09 XBig12= 8.33D+01 2.57D+00. 93 vectors produced by pass 2 Test12= 7.35D-15 1.04D-09 XBig12= 2.60D-01 4.81D-02. 93 vectors produced by pass 3 Test12= 7.35D-15 1.04D-09 XBig12= 9.07D-05 9.85D-04. 55 vectors produced by pass 4 Test12= 7.35D-15 1.04D-09 XBig12= 9.03D-09 1.11D-05. 6 vectors produced by pass 5 Test12= 7.35D-15 1.04D-09 XBig12= 5.40D-13 7.03D-08. 3 vectors produced by pass 6 Test12= 7.35D-15 1.04D-09 XBig12= 4.14D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 8.71D-15 Solved reduced A of dimension 436 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.518 -2.119 143.920 3.922 3.923 96.741 300.422 7.880 264.805 10.990 21.681 174.353 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1171.900S 2017-04-14T03:56:43.000+02:00 -18.80864 -18.78932 -18.76479 -10.03518 -9.96511 -9.95692 -9.92733 -9.92052 -9.91693 -9.91142 -9.90846 -9.90089 -9.89295 -9.89227 -9.88913 -1.00996 -0.96708 -0.93891 -0.78533 -0.74082 -0.70132 -0.68995 -0.66543 -0.62368 -0.62291 -0.57174 -0.56721 -0.53164 -0.50397 -0.48110 -0.44312 -0.43880 -0.41575 -0.41241 -0.39862 -0.39469 -0.39264 -0.38141 -0.37662 -0.36999 -0.36083 -0.34770 -0.34607 -0.33934 -0.33701 -0.33208 -0.32312 -0.31306 -0.30841 -0.29881 -0.29279 -0.27742 -0.26316 -0.23128 -0.21716 -0.18994 -0.05133 -0.03698 -0.02247 0.02198 0.06222 0.08372 0.09188 0.09749 0.10607 0.11009 0.11486 0.11894 0.13394 0.13721 0.14093 0.14849 0.15263 0.16241 0.16786 0.17249 0.17593 0.18050 0.18450 0.18662 0.19081 0.20068 0.21054 0.21849 0.22353 0.23084 0.23551 0.24005 0.26137 0.26965 0.27207 0.27878 0.28481 0.29406 0.30723 0.30855 0.32510 0.33692 0.34359 0.35635 0.36323 0.37318 0.37547 0.38456 0.38919 0.40110 0.40860 0.41071 0.42742 0.43031 0.43968 0.45337 0.46027 0.47351 0.48765 0.49331 0.51899 0.52343 0.54512 0.55673 0.57114 0.59809 0.61297 0.63531 0.64192 0.69117 0.69842 0.71379 0.73831 0.74413 0.75556 0.77941 0.82141 0.84265 0.86904 0.89383 0.90102 0.91915 0.92848 0.93829 0.95042 0.96923 0.99956 1.00260 1.00789 1.04669 1.06354 1.07352 1.08376 1.09153 1.09886 1.10888 1.12379 1.13121 1.15089 1.15325 1.19056 1.20068 1.22917 1.25938 1.29058 1.33122 1.36214 1.43608 1.66923 1.70238 1.77955 22.31159 22.37189 22.52883 22.55703 22.60530 22.61470 22.61946 22.63850 22.66421 22.69316 22.71460 22.80497 41.51816 41.52928 41.55205 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 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.298429 -0.412514 -0.217079 -0.206948 0.487869 0.007395 -0.554537 -0.677198 -0.683431 0.387182 0.230467 -0.536309 -0.819716 0.242200 -0.747840 0.157991 0.248879 0.220382 0.213909 0.228963 0.233376 0.213566 0.215895 0.256533 0.228163 0.228720 0.266178 0.339031 0.250321 0.246975 0.250007 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C C C C C C C C C -0.298429 -0.073483 -0.217079 -0.048957 0.487869 0.007395 -0.305658 -0.013943 -0.020594 0.387182 0.230467 -0.279776 -0.096655 0.242200 -0.000538 0.00000 3.79674261e-01 -8.27556106e-01 -6.30288964e-01 1.83518463e+02 -2.11903064e+00 1.43919662e+02 3.92162994e+00 3.92321982e+00 9.67405288e+01 -23.1728 -9.1361 -4.6104 -0.9515 -0.0008 -0.0006 -0.0005 42.2111 49.4352 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.3391 42.1728 49.4098 70.6281 80.3029 91.9127 129.5174 167.6250 172.8311 209.5914 215.8852 241.6566 263.1913 270.1277 305.6036 320.0714 350.1584 353.5009 413.6313 424.3986 477.6058 490.7952 508.3617 550.4355 569.4414 593.4184 634.9019 704.1169 726.4259 736.3533 762.4860 859.8461 875.0824 886.2463 899.8103 913.5202 953.3118 987.8333 1001.4170 1029.9097 1038.6282 1050.3218 1085.7441 1114.9362 1116.4331 1142.7539 1161.5519 1180.7604 1212.0797 1252.0185 1280.5339 1295.6062 1331.2266 1378.5598 1381.1554 1390.1541 1395.0426 1396.9818 1423.9546 1452.6738 1453.1831 1462.7302 1464.0281 1467.8575 1477.4780 1482.2441 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1.2461 1.5015 1.7401 1.0316 1.3354 1.8463 0.6693 1.2066 0.7526 0.5741 0.7817 1.1262 0.8850 1.6028 1.0543 0.9900 1.3139 1.6669 1.6531 1.4746 1.5177 2.4489 1.8095 1.2327 1.3259 5.7728 2.0002 1.3327 1.3925 3.2134 1.4019 1.4003 4.9659 1.3147 1.3078 1.3312 1.3199 1.3352 1.3768 1.4861 1.5585 3.2335 9.3666 12.0840 16.2410 5.4255 5.4067 5.4237 5.4322 5.5286 6.0700 6.1188 6.1397 6.1576 6.1768 6.1996 6.1988 6.4152 6.3699 6.4140 7.9509 0.1436 1.6556 1.8584 0.3698 1.4025 1.7942 0.4732 2.9944 0.7079 0.1090 3.1401 0.1536 1.4181 2.5703 1.7990 3.3652 24.6851 93.9424 0.6740 2.0848 9.5895 8.2376 7.4915 0.5382 3.7360 5.6261 0.9576 1.8960 1.0608 1.5573 10.5252 83.0752 6.6652 4.3394 42.7717 0.7181 0.2554 70.9755 31.1114 27.8586 7.9805 10.6846 9.6559 7.8103 1.0013 401.2737 36.1896 255.2416 23.5262 9.2359 1.3155 9.4891 27.2835 15.2269 60.9803 27.3789 15.8916 10.5146 7.0207 26.8149 22.1195 18.1421 3.6913 3.6364 20.5889 9.7915 23.9531 106.9625 13.9669 6.2625 160.7046 55.8582 29.1156 43.5732 12.7589 2.3434 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