Gaussian 09 GINC-KIMIK2021 CBGUSER 000227187 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.11529999999993 0 1 AuxInfo=1/0/N:15,14,8,10,6,9,5,11,7,13,12,4,3,2,1/CRV:3.3,4.3,10.3,11.3,12.1,13.1/rA:33OOO1O1CCCC3CC3CC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;;s8s9;s2s9;s1s3;s2s4;s12;s13;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11148.inp" -scrdir="/scratch/" chk=000227187.chk nprocshared=4 mem=7500MB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227187 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 11 11 12 13 14 14 14 15 15 15 7 12 11 13 12 13 6 7 16 17 8 18 19 20 21 10 22 10 11 23 24 25 26 27 14 15 28 29 30 31 32 33 1.4218 1.3675 1.4223 1.3673 1.2235 1.2236 1.5293 1.5244 1.0971 1.0966 1.5013 1.0968 1.0968 1.0965 1.0955 1.3411 1.0871 1.5023 1.5251 1.0968 1.0956 1.0873 1.0966 1.0973 1.4987 1.4986 1.0928 1.0928 1.0938 1.0926 1.0923 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 11 6 6 6 7 7 16 5 5 5 8 8 18 1 1 1 5 5 20 6 6 10 10 10 10 11 11 23 8 8 9 2 2 2 9 9 26 1 1 3 2 2 4 12 12 12 28 28 29 13 13 13 31 31 32 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 13 7 16 17 16 17 17 8 18 19 18 19 19 5 20 21 20 21 21 10 22 22 11 23 24 23 24 24 9 25 25 9 26 27 26 27 27 3 14 14 4 15 15 28 29 30 29 30 30 31 32 33 32 33 33 115.7992 115.7778 113.3662 107.9014 109.8986 109.0661 109.1877 107.2302 112.8053 108.7872 109.8716 108.088 110.8696 106.1628 108.7332 109.1357 110.1874 108.9917 111.2883 108.4706 123.766 116.702 119.532 111.5828 110.0478 109.0397 109.0251 109.6155 107.4381 123.7915 119.4262 116.7809 110.629 109.2948 109.3412 109.0405 109.9453 108.5549 126.059 109.8832 124.0578 126.0781 109.865 124.0568 109.8139 109.7731 109.3669 110.6588 108.6118 108.5842 109.6056 110.1463 109.3707 110.3384 109.2712 108.0798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 7 7 13 13 13 11 11 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 5 5 18 18 19 19 6 6 22 22 11 11 23 23 24 24 10 10 10 23 23 23 24 24 24 1 1 1 3 3 3 2 2 2 4 4 4 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 7 7 7 12 12 11 11 11 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 5 20 21 3 14 9 26 27 4 15 8 18 19 8 18 19 8 18 19 1 20 21 1 20 21 1 20 21 10 22 10 22 10 22 9 25 9 25 8 25 8 25 8 25 2 26 27 2 26 27 2 26 27 28 29 30 28 29 30 31 32 33 31 32 33 179.9954 61.2183 -57.7859 0.004 179.9784 179.9966 59.9221 -58.7763 0.0009 179.976 61.4223 -178.6573 -62.8337 -177.6804 -57.7599 58.0636 -61.067 58.8534 174.6769 60.8185 179.6861 -60.7301 -59.4196 59.4479 179.0318 -176.2989 -57.4313 62.1525 -116.6338 63.3512 123.044 -56.971 7.0724 -172.9426 -179.9278 -0.3596 0.0876 179.6558 -120.265 60.1563 0.9015 -178.6772 118.5082 -61.0705 59.3308 179.5575 -61.538 -62.4287 57.798 176.7024 -179.7778 -59.551 59.3534 61.0372 -60.8348 -179.8697 -118.9879 119.1402 0.1052 74.6719 -46.9072 -165.5524 -105.3524 133.0685 14.4233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40272 LenC2= 7394 LenP2D= 23997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.58D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00079 0.00324 0.00433 0.00449 0.00511 0.00692 0.01069 0.01619 0.01816 0.02106 0.02279 0.02624 0.03470 0.04097 0.04240 0.04298 0.04559 0.04788 0.04987 0.05161 0.05538 0.05598 0.05640 0.05886 0.07245 0.07256 0.07521 0.07658 0.08462 0.08847 0.09336 0.09581 0.11014 0.11505 0.12445 0.12924 0.13646 0.13889 0.14461 0.15917 0.15994 0.16015 0.16045 0.16198 0.16382 0.16553 0.16920 0.20640 0.21953 0.22049 0.22193 0.22333 0.24215 0.24542 0.24889 0.25011 0.25369 0.26325 0.27158 0.29763 0.30300 0.31443 0.31504 0.32109 0.32310 0.32733 0.33761 0.33998 0.34022 0.34045 0.34060 0.34083 0.34096 0.34201 0.34257 0.34298 0.34406 0.34424 0.34494 0.34519 0.34580 0.34790 0.35121 0.35244 0.41584 0.42303 0.49778 0.51688 0.57446 0.93256 0.98797 1.20428 RFO step: Lambda=-7.13625696D-08. 1 2 3 0.00181145 0.00000260 0.00000000 0.00000186 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 2.83320 2.63299 2.81631 2.65630 2.36901 2.36736 2.93983 2.88931 2.09096 2.09576 2.86196 2.09558 2.08907 2.08871 2.08750 2.56485 2.08361 2.86151 2.90104 2.08952 2.09934 2.08327 2.08921 2.09015 2.86075 2.85262 2.08616 2.08538 2.07726 2.08301 2.09052 2.07896 2.03144 2.01908 1.97805 1.91537 1.91146 1.91059 1.87710 1.86774 1.95537 1.88643 1.90472 1.92239 1.92205 1.87057 1.86812 1.88225 1.89170 1.95895 1.95684 1.90312 2.18364 2.02714 2.07137 1.97078 1.92452 1.92303 1.91346 1.86033 1.86796 2.18228 2.07517 2.02557 1.87739 1.89366 1.89754 1.95068 1.95775 1.88536 2.14925 1.93301 2.20092 2.13468 1.93396 2.21428 1.92135 1.92424 1.91354 1.87237 1.91446 1.91753 1.93350 1.90552 1.91143 1.88259 1.92731 1.90294 -3.00429 1.16768 -0.89034 0.00235 -3.13564 -3.00429 1.16586 -0.88053 -0.02306 3.09555 1.07003 -3.09200 -1.06326 -3.07137 -0.95021 1.07852 -1.02591 1.09526 3.12399 1.16922 -3.05211 -0.90296 -0.97520 1.08665 -3.04738 -2.99859 -0.93674 1.21242 -2.02814 1.06369 2.15467 -1.03668 0.09524 -3.09611 3.08655 -0.03472 -0.00413 -3.12540 -2.18582 0.93598 -0.03866 3.08313 2.01947 -1.14192 1.10967 -3.09664 -0.97613 -1.04362 1.03325 -3.12942 -3.05964 -0.98277 1.13775 1.07882 -0.98353 -3.09677 -2.05904 2.16179 0.04855 0.70289 -1.36785 2.83295 -2.46299 1.74945 -0.33293 0.00005 0.00005 0.00006 0.00004 -0.00007 -0.00010 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00009 -0.00018 -0.00003 0.00011 0.00015 0.00000 -0.00001 0.00000 0.00003 -0.00005 -0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00007 -0.00005 -0.00001 0.00007 0.00000 0.00004 0.00000 -0.00011 -0.00013 -0.00002 0.00006 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00013 -0.00002 -0.00008 0.00015 -0.00022 0.00002 0.00003 -0.00021 -0.00002 0.00001 0.00006 0.00013 0.00012 -0.00010 0.00002 -0.00011 0.00005 0.00001 -0.00002 0.00005 -0.00002 0.00017 0.00004 -0.00004 0.00014 -0.00023 -0.00009 -0.00006 0.00002 0.00005 0.00018 0.00000 -0.00002 -0.00009 0.00006 -0.00014 0.00000 0.00005 -0.00005 -0.00009 0.00016 -0.00007 0.00011 -0.00017 0.00001 -0.00018 0.00029 -0.00007 -0.00006 -0.00006 0.00008 -0.00007 0.00008 0.00002 0.00114 0.00126 0.00129 -0.00072 -0.00076 0.00170 0.00171 0.00188 -0.00015 -0.00015 0.00038 0.00026 0.00029 0.00065 0.00054 0.00057 0.00062 0.00051 0.00054 -0.00002 -0.00013 -0.00015 -0.00020 -0.00031 -0.00033 -0.00019 -0.00029 -0.00032 0.00122 0.00143 0.00147 0.00168 0.00126 0.00147 0.00049 -0.00008 0.00027 -0.00030 -0.00203 -0.00148 -0.00171 -0.00115 -0.00182 -0.00127 0.00014 0.00020 0.00000 -0.00014 -0.00008 -0.00027 0.00003 0.00009 -0.00011 -0.00394 -0.00369 -0.00350 -0.00398 -0.00373 -0.00354 -0.00078 -0.00063 -0.00067 -0.00078 -0.00063 -0.00067 -0.00003 0.00008 0.00000 0.00005 -0.00007 -0.00005 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00003 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00006 -0.00006 0.00001 0.00002 -0.00001 -0.00001 0.00012 -0.00005 0.00007 -0.00004 0.00004 -0.00011 0.00007 -0.00003 0.00009 0.00000 0.00003 -0.00006 -0.00001 -0.00006 0.00002 0.00000 0.00008 -0.00012 0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00000 -0.00001 0.00006 0.00000 0.00003 -0.00002 -0.00002 -0.00010 0.00003 0.00004 0.00002 -0.00003 0.00005 0.00000 -0.00005 0.00005 0.00005 -0.00011 0.00006 -0.00021 0.00024 0.00003 0.00000 -0.00034 0.00027 0.00005 -0.00009 -0.00002 0.00005 -0.00004 0.00006 0.00177 0.00190 0.00187 0.00000 0.00036 -0.00005 -0.00003 -0.00013 -0.00019 -0.00026 0.00049 0.00048 0.00042 0.00037 0.00035 0.00029 0.00033 0.00032 0.00025 -0.00003 -0.00009 -0.00016 0.00006 0.00000 -0.00008 0.00012 0.00006 -0.00002 -0.00063 -0.00054 -0.00066 -0.00056 -0.00054 -0.00044 0.00012 0.00018 0.00002 0.00008 0.00009 0.00003 0.00004 -0.00002 0.00002 -0.00005 -0.00002 -0.00003 0.00002 0.00004 0.00003 0.00008 0.00002 0.00001 0.00006 0.00567 0.00565 0.00515 0.00605 0.00603 0.00552 0.00040 0.00037 0.00037 0.00033 0.00030 0.00030 -0.00020 -0.00001 -0.00018 0.00002 0.00005 0.00010 0.00004 -0.00002 -0.00001 0.00003 -0.00006 -0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00006 -0.00007 0.00000 0.00006 0.00001 0.00002 0.00001 -0.00009 -0.00015 0.00004 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00012 -0.00004 0.00020 -0.00006 -0.00003 0.00004 -0.00015 -0.00001 0.00012 -0.00022 0.00001 -0.00004 0.00005 0.00007 0.00013 -0.00010 0.00011 -0.00023 0.00009 0.00000 0.00000 0.00004 -0.00003 0.00016 0.00001 -0.00004 0.00012 -0.00018 -0.00010 -0.00002 0.00000 0.00003 0.00008 0.00003 0.00002 -0.00007 0.00003 -0.00009 0.00000 0.00000 0.00000 -0.00004 0.00005 -0.00001 -0.00010 0.00008 0.00004 -0.00018 -0.00004 0.00019 -0.00001 -0.00015 0.00006 -0.00002 0.00004 0.00008 0.00292 0.00316 0.00316 -0.00071 -0.00040 0.00165 0.00167 0.00175 -0.00034 -0.00041 0.00087 0.00075 0.00071 0.00102 0.00089 0.00086 0.00095 0.00083 0.00080 -0.00005 -0.00021 -0.00031 -0.00014 -0.00030 -0.00041 -0.00007 -0.00023 -0.00034 0.00059 0.00089 0.00081 0.00112 0.00072 0.00103 0.00060 0.00010 0.00029 -0.00021 -0.00194 -0.00146 -0.00166 -0.00118 -0.00180 -0.00131 0.00012 0.00017 0.00002 -0.00010 -0.00005 -0.00019 0.00005 0.00010 -0.00005 0.00174 0.00197 0.00165 0.00206 0.00229 0.00198 -0.00038 -0.00025 -0.00030 -0.00046 -0.00033 -0.00037 2.83301 2.63298 2.81614 2.65632 2.36905 2.36747 2.93986 2.88930 2.09095 2.09579 2.86190 2.09557 2.08906 2.08873 2.08749 2.56486 2.08362 2.86145 2.90097 2.08952 2.09940 2.08328 2.08923 2.09015 2.86066 2.85247 2.08620 2.08538 2.07724 2.08302 2.09051 2.07895 2.03155 2.01904 1.97825 1.91531 1.91143 1.91063 1.87695 1.86773 1.95549 1.88622 1.90473 1.92234 1.92211 1.87064 1.86825 1.88216 1.89181 1.95872 1.95693 1.90312 2.18363 2.02718 2.07135 1.97094 1.92453 1.92299 1.91358 1.86015 1.86787 2.18226 2.07517 2.02560 1.87747 1.89369 1.89756 1.95061 1.95777 1.88527 2.14925 1.93301 2.20092 2.13464 1.93401 2.21427 1.92125 1.92431 1.91359 1.87219 1.91441 1.91772 1.93348 1.90537 1.91149 1.88257 1.92735 1.90302 -3.00137 1.17084 -0.88718 0.00164 -3.13604 -3.00264 1.16753 -0.87878 -0.02340 3.09513 1.07090 -3.09125 -1.06255 -3.07036 -0.94932 1.07938 -1.02495 1.09608 3.12478 1.16917 -3.05232 -0.90327 -0.97534 1.08635 -3.04779 -2.99866 -0.93697 1.21208 -2.02755 1.06459 2.15548 -1.03556 0.09596 -3.09508 3.08715 -0.03462 -0.00384 -3.12562 -2.18776 0.93452 -0.04033 3.08196 2.01767 -1.14323 1.10979 -3.09648 -0.97610 -1.04372 1.03320 -3.12961 -3.05959 -0.98267 1.13770 1.08056 -0.98156 -3.09512 -2.05698 2.16409 0.05053 0.70251 -1.36811 2.83265 -2.46345 1.74912 -0.33330 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000015 0.008171 0.001811 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.246383e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 11 11 12 13 14 14 14 15 15 15 7 12 11 13 12 13 6 7 16 17 8 18 19 20 21 10 22 10 11 23 24 25 26 27 14 15 28 29 30 31 32 33 1.4993 1.3933 1.4903 1.4057 1.2536 1.2528 1.5557 1.529 1.1065 1.109 1.5145 1.1089 1.1055 1.1053 1.1047 1.3573 1.1026 1.5142 1.5352 1.1057 1.1109 1.1024 1.1056 1.1061 1.5138 1.5095 1.104 1.1035 1.0992 1.1023 1.1063 1.1001 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 11 6 6 6 7 7 16 5 5 5 8 8 18 1 1 1 5 5 20 6 6 10 10 10 10 11 11 23 8 8 9 2 2 2 9 9 26 1 1 3 2 2 4 12 12 12 28 28 29 13 13 13 31 31 32 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 13 7 16 17 16 17 17 8 18 19 18 19 19 5 20 21 20 21 21 10 22 22 11 23 24 23 24 24 9 25 25 9 26 27 26 27 27 3 14 14 4 15 15 28 29 30 29 30 30 31 32 33 32 33 33 116.3927 115.685 113.3337 109.7423 109.5186 109.469 107.55 107.0137 112.0343 108.0846 109.1326 110.1446 110.1256 107.1757 107.0354 107.8452 108.3863 112.2396 112.1187 109.0406 125.1132 116.1465 118.681 112.9175 110.2668 110.1813 109.6331 106.589 107.0265 125.0355 118.8983 116.0568 107.5663 108.4988 108.7208 111.7655 112.1706 108.023 123.1431 110.7531 126.1034 122.308 110.808 126.869 110.0852 110.2507 109.638 107.2789 109.6903 109.8662 110.7811 109.1781 109.5168 107.8644 110.4269 109.0306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 7 7 13 13 13 11 11 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 5 5 18 18 19 19 6 6 22 22 11 11 23 23 24 24 10 10 10 23 23 23 24 24 24 1 1 1 3 3 3 2 2 2 4 4 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 7 7 7 12 12 11 11 11 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 5 20 21 3 14 9 26 27 4 15 8 18 19 8 18 19 8 18 19 1 20 21 1 20 21 1 20 21 10 22 10 22 10 22 9 25 9 25 8 25 8 25 8 25 2 26 27 2 26 27 2 26 27 28 29 30 28 29 30 31 32 33 31 32 -172.1329 66.9031 -51.0127 0.1348 -179.6589 -172.1333 66.7989 -50.4505 -1.321 177.3618 61.308 -177.1584 -60.9206 -175.9768 -54.4432 61.7946 -58.78 62.7535 178.9914 66.9913 -174.8732 -51.7358 -55.875 62.2605 -174.6021 -171.8065 -53.671 69.4664 -116.2039 60.9452 123.4537 -59.3972 5.4568 -177.3942 176.8464 -1.9896 -0.2365 -179.0724 -125.2382 53.6274 -2.2152 176.6504 115.7073 -65.4271 63.5794 -177.4246 -55.9279 -59.7951 59.2009 -179.3024 -175.3047 -56.3087 65.188 61.8119 -56.3521 -177.4319 -117.9744 123.8616 2.7818 40.2727 -78.3723 162.3162 -141.1189 100.2361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:15,14,8,10,6,9,5,11,7,13,12,4,3,2,1/CRV:3.3,4.3,10.3,11.3,12.1,13.1/rA:33OOO1O1CCCC3CC3CC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;;s8s9;s2s9;s1s3;s2s4;s12;s13;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.570236 0.000000 2.310149 4.319034 0.000000 6.010255 2.310209 5.014741 0.000000 2.395334 4.957297 4.220604 6.996689 0.000000 2.938765 4.715016 4.936162 6.816832 1.529345 0.000000 1.421808 4.223079 2.722082 5.985269 1.524429 2.551873 0.000000 3.603859 3.588778 5.107733 5.795205 2.524377 1.501256 3.065367 0.000000 5.097337 2.424336 5.843135 4.228162 4.847314 3.911391 4.813517 2.509292 0.000000 3.856092 2.911454 5.064865 4.899969 3.564011 2.508091 3.677303 1.341140 1.502265 0.000000 5.177148 1.422331 5.311530 2.722072 5.487015 4.840239 5.016638 3.569060 1.525093 2.503646 0.000000 1.367496 4.562083 1.223530 5.500510 3.665749 4.213392 2.363047 4.616020 5.598973 4.585824 5.299669 0.000000 5.141047 1.367265 4.247237 1.223614 5.928615 5.874879 4.925645 4.881579 3.686710 4.185846 2.363021 4.765456 0.000000 2.347396 5.502669 2.407707 6.116964 4.725536 5.004694 3.669236 5.505969 6.314093 5.276044 5.985165 1.498716 5.626738 0.000000 5.031879 2.346867 3.700370 2.407676 5.816401 6.144398 4.635000 5.358148 4.757286 4.991486 3.669143 4.534468 1.498615 5.610717 0.000000 2.634509 5.978316 4.620959 7.933250 1.097128 2.138711 2.149475 3.447808 5.823418 4.453800 6.480426 3.928843 6.893322 4.798562 6.726974 0.000000 3.339353 5.160499 4.828053 7.299816 1.096579 2.164017 2.150627 2.787513 5.080836 3.995739 5.777716 4.491913 6.157663 5.686004 5.930383 1.766044 0.000000 3.912515 5.626616 5.983399 7.788053 2.149917 1.096755 3.482483 2.116377 4.507842 3.207971 5.637819 5.234301 6.849631 5.956644 7.138745 2.437003 2.474340 0.000000 2.645791 4.962204 4.797601 6.854367 2.163873 1.096847 2.826335 2.151756 4.142717 2.642235 4.958489 3.871439 6.034275 4.358593 6.408589 2.455534 3.069659 1.753763 0.000000 2.060556 4.914690 2.709774 6.529262 2.148038 3.485142 1.096478 4.053082 5.781574 4.730545 5.880451 2.647274 5.437733 4.014231 4.849032 2.464388 2.452866 4.284888 3.808659 0.000000 2.072860 3.196349 2.676946 5.026880 2.176396 2.829494 1.095520 2.762440 4.064359 3.183196 4.114686 2.638087 3.915838 4.016762 3.660700 3.071612 2.517352 3.823837 3.219033 1.778640 0.000000 4.370599 3.752602 5.677077 6.050964 2.893427 2.214105 3.527581 1.087104 2.729330 2.101841 3.837753 5.357129 5.067760 6.397131 5.441989 3.868083 2.725248 2.521205 3.104174 4.352446 3.102106 0.000000 5.592408 2.692881 6.307413 4.644064 4.940825 4.126292 5.034899 2.625568 1.096815 2.142309 2.149298 6.173189 3.977674 7.061839 4.872769 5.971165 4.933299 4.593788 4.612431 5.911163 4.229978 2.382821 0.000000 5.876485 3.363892 6.739563 4.823317 5.640691 4.503099 5.729293 3.194661 1.095611 2.128619 2.155954 6.395192 4.503906 6.933631 5.709368 6.543758 5.923397 4.951196 4.602455 6.743060 5.066172 3.460151 1.767370 0.000000 3.545985 3.332981 4.833135 4.983566 3.808561 2.726398 3.780835 2.100869 2.216057 1.087277 2.846399 4.179951 4.418099 4.589114 5.279225 4.534186 4.484644 3.491820 2.401135 4.867081 3.459187 3.065397 3.100273 2.561787 0.000000 6.249276 2.063055 6.223888 2.694244 6.473310 5.819455 6.022464 4.459518 2.149309 3.442846 1.096563 6.315821 2.640203 6.995962 4.011340 7.495177 6.665514 6.547185 5.994482 6.836506 5.066308 4.554913 2.454254 2.473997 3.849770 0.000000 5.062746 2.064164 5.161775 2.679621 5.774230 5.071193 5.206378 3.998464 2.161385 2.766628 1.097263 5.042045 2.632909 5.469898 4.007372 6.672556 6.246356 5.920395 4.948823 6.106146 4.422545 4.508777 3.060767 2.486751 2.671553 1.781065 0.000000 2.622744 6.442302 3.101465 7.189829 4.834464 5.211268 3.966666 5.973418 7.088979 5.913114 6.914535 2.133193 6.648025 1.092750 6.558140 4.655632 5.825511 6.047459 4.512570 4.184806 4.560159 6.871812 7.805961 7.686503 5.220180 7.955774 6.430557 0.000000 2.620618 5.252156 3.101844 5.871928 4.831816 4.766781 3.964669 5.159188 5.752544 4.736946 5.480804 2.132751 5.487007 1.092846 5.760490 4.985686 5.843600 5.696204 3.984911 4.556590 4.201638 6.137143 6.607463 6.238361 3.900593 6.489789 4.844911 1.797513 0.000000 3.284077 5.825381 2.546708 6.036249 5.678639 6.008747 4.479570 6.380959 6.920338 6.042818 6.369829 2.128310 5.691520 1.093776 5.601122 5.796009 6.579387 6.994340 5.401185 4.697960 4.690689 7.233648 7.684248 7.543621 5.361827 7.302278 5.787656 1.775773 1.775544 0.000000 5.703407 2.727853 4.519252 3.023946 6.102551 6.479564 5.062248 5.598924 5.000495 5.374059 4.044089 5.364533 2.130330 6.553315 1.092554 7.060444 6.019993 7.392326 6.904569 5.197863 4.045749 5.467165 4.874833 5.975985 5.848163 4.215398 4.613516 7.451494 6.723426 6.604820 0.000000 4.063790 2.525140 2.733154 3.170656 4.920520 5.412216 3.643752 4.843697 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164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 O 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|32 H 1S|2S|33 H 1S|2S 1.13231 0.85935 0.94865 0.86982 1.24088 1.08804 1.13146 0.43367 0.23488 0.28744 1.13231 0.85934 0.94942 0.86853 1.22990 1.05077 1.17839 0.41814 0.18334 0.35488 1.13248 0.85921 0.97354 0.84648 1.02790 1.18399 1.18784 0.32642 0.37015 0.32995 1.13249 0.85921 0.97527 0.84052 1.04010 1.23992 1.11826 0.29442 0.41273 0.31871 1.17425 0.81419 0.72697 0.61463 0.91413 0.86069 0.90575 0.18077 0.07202 0.15897 1.17423 0.81422 0.72620 0.63831 0.87909 0.90435 0.91104 0.10158 0.15828 0.16171 1.17431 0.81419 0.74647 0.59956 0.97511 0.90010 0.75309 0.19629 0.08272 0.04516 1.17444 0.81406 0.75744 0.46709 0.90533 0.79026 0.90032 0.02743 0.23015 0.13318 1.17422 0.81417 0.72654 0.64786 0.87859 0.88261 0.93942 0.09649 0.12797 0.21688 1.17443 0.81409 0.75742 0.45583 0.89830 0.79582 0.90301 0.02572 0.20969 0.12702 1.17432 0.81424 0.74762 0.57897 0.94724 0.84522 0.83186 0.15779 0.05057 0.10689 1.17458 0.81404 0.81250 0.18696 0.76761 0.79505 0.90508 0.12374 0.07951 0.05093 1.17459 0.81403 0.81280 0.19018 0.79384 0.81024 0.86227 0.10836 0.07500 0.08161 1.17413 0.81429 0.72875 0.70131 0.94106 0.94512 0.87829 0.21066 0.21159 0.15805 1.17412 0.81427 0.72721 0.71267 0.95116 0.92227 0.89454 0.21351 0.19132 0.17546 0.51673 0.26265 0.51601 0.28012 0.51659 0.27281 0.51575 0.25545 0.51905 0.25178 0.51485 0.23039 0.52218 0.24062 0.51590 0.26503 0.51320 0.27479 0.52162 0.24321 0.51823 0.24803 0.51739 0.26226 0.50808 0.24638 0.50810 0.24817 0.50829 0.24627 0.50859 0.25360 0.50602 0.22226 0.50817 0.24874 2.6422 -2.8651 -0.1169 3.8991 -94.3796 -93.1781 -83.5946 7.9137 3.6298 2.3840 -3.9955 -2.7940 6.7895 7.9137 3.6298 2.3840 52.7194 -6.2316 1.7036 1.2570 -24.4129 -18.3424 -0.7632 4.6736 4.5388 23.0913 -2891.8099 -1960.5599 -564.1879 149.3508 51.7092 13.7381 46.3536 -2.0091 -1.9860 -749.3539 -525.4258 -395.5566 -23.2826 24.5941 9.0369 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:15,14,8,10,6,9,5,11,7,13,12,4,3,2,1/CRV:3.3,4.3,10.3,11.3,12.1,13.1/rA:33OOO1O1CCCC3CC3CC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;;s8s9;s2s9;s1s3;s2s4;s12;s13;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.743567 0.000000 2.328703 4.088697 0.000000 5.974975 2.329723 4.597418 0.000000 2.434879 5.037482 4.246363 6.969420 0.000000 3.028795 4.813067 4.890357 6.780015 1.555691 0.000000 1.499266 4.259007 2.760797 5.915882 1.528958 2.577233 0.000000 3.748439 3.698448 5.014305 5.818800 2.545906 1.514482 3.082095 0.000000 5.276637 2.441069 5.631015 4.235132 4.882246 3.966751 4.816918 2.548499 0.000000 4.045800 2.971385 4.912724 4.855812 3.607451 2.549606 3.708820 1.357262 1.514245 0.000000 5.390745 1.490329 5.113811 2.736104 5.580399 4.929882 5.085349 3.661545 1.535162 2.541672 0.000000 1.393317 4.605906 1.253624 5.308099 3.727833 4.256296 2.458922 4.678285 5.643358 4.648859 5.369380 0.000000 5.170354 1.405656 3.868535 1.252755 5.951007 5.914016 4.888202 4.970061 3.740094 4.219279 2.452120 4.647539 0.000000 2.393294 5.693094 2.469782 6.022362 4.808605 5.112028 3.788152 5.673005 6.536692 5.494582 6.220717 1.513844 5.625325 0.000000 5.018978 2.400446 3.336401 2.473332 5.853283 6.205738 4.597345 5.474425 4.821819 5.049816 3.778662 4.397155 1.509542 5.543006 0.000000 2.631872 6.068358 4.692174 7.890841 1.106487 2.192579 2.165583 3.494351 5.893910 4.535221 6.594898 3.990795 6.904428 4.856863 6.735278 0.000000 3.387560 5.221034 4.868286 7.310295 1.109028 2.191577 2.142490 2.786451 5.074934 4.005785 5.849632 4.570398 6.199227 5.780332 6.001222 1.781115 0.000000 3.973888 5.765899 5.955932 7.797600 2.172778 1.108935 3.509429 2.163371 4.611415 3.279896 5.764919 5.270411 6.937575 6.035490 7.248572 2.467529 2.519914 0.000000 2.691916 5.006278 4.683180 6.704841 2.183947 1.105488 2.829337 2.160532 4.192267 2.678471 5.002778 3.844579 5.980848 4.415830 6.367228 2.529727 3.099048 1.782098 0.000000 2.117812 4.858139 2.816186 6.393440 2.199686 3.545380 1.105296 4.059494 5.727116 4.735682 5.883154 2.770008 5.307928 4.135670 4.699582 2.550620 2.467629 4.355507 3.862318 0.000000 2.124347 3.176080 2.607713 4.932504 2.197695 2.799336 1.104656 2.717940 3.966012 3.097287 4.095436 2.663962 3.858481 4.081698 3.664625 3.100708 2.569336 3.826198 3.117891 1.799611 0.000000 4.492987 3.872596 5.586551 6.152546 2.889619 2.231837 3.511341 1.102600 2.769188 2.119986 3.952091 5.419401 5.207357 6.556707 5.608176 3.881493 2.684610 2.586420 3.126914 4.305215 3.075364 0.000000 5.732417 2.677214 6.068050 4.699450 4.954802 4.190206 4.992879 2.677788 1.105726 2.162296 2.172565 6.188274 4.040150 7.243792 4.936175 6.016985 4.900659 4.727105 4.673592 5.792597 4.115682 2.433322 0.000000 6.110901 3.386359 6.569255 4.826286 5.707806 4.585098 5.775866 3.239176 1.110921 2.165129 2.136514 6.489849 4.564162 7.227091 5.782242 6.657872 5.937026 5.073323 4.704290 6.737796 4.995159 3.489752 1.782175 0.000000 3.746994 3.359793 4.669727 4.828241 3.872776 2.774926 3.838272 2.122180 2.230428 1.102418 2.839016 4.230683 4.373030 4.812290 5.265257 4.644928 4.522758 3.559168 2.439882 4.914693 3.364488 3.096227 3.127202 2.623350 0.000000 6.465781 2.118702 6.015530 2.782964 6.587775 5.937514 6.098678 4.583589 2.199472 3.505092 1.105562 6.381044 2.767973 7.224292 4.148732 7.628382 6.761673 6.712912 6.064028 6.835804 5.068029 4.710865 2.531912 2.468381 3.860988 0.000000 5.260210 2.121926 4.943611 2.581007 5.848009 5.132998 5.268848 4.068509 2.204904 2.802948 1.106057 5.088181 2.652741 5.698704 4.053982 6.770468 6.302936 6.010365 4.962842 6.116851 4.375789 4.602824 3.109397 2.533588 2.652310 1.789499 0.000000 2.681889 6.643557 3.164124 7.090244 4.970380 5.428853 4.097207 6.229754 7.396152 6.236694 7.205068 2.158303 6.629224 1.103950 6.425939 4.772347 5.949889 6.238625 4.732026 4.291462 4.637495 7.093602 8.055551 8.091472 5.582713 8.234816 6.728420 0.000000 2.642807 5.665465 3.194839 6.036881 4.852382 4.818673 4.073227 5.362273 6.143072 5.057294 5.928197 2.160091 5.742960 1.103538 5.939532 4.927759 5.896507 5.689193 3.957423 4.661876 4.305419 6.349310 6.956370 6.697671 4.221428 6.946248 5.300515 1.777696 0.000000 3.333854 5.899690 2.622531 5.805459 5.761489 6.071706 4.598337 6.473073 7.014912 6.147141 6.467633 2.149084 5.570082 1.099238 5.444305 5.880104 6.678062 7.040095 5.399138 4.846332 4.732515 7.330069 7.749294 7.696815 5.450151 7.385289 5.866429 1.801326 1.802934 0.000000 5.256095 2.545998 3.852461 3.272474 5.649294 6.100052 4.521745 5.309979 4.815161 5.089453 4.005124 4.874705 2.162052 6.181130 1.102282 6.576632 5.594022 7.071282 6.449731 4.526654 3.570262 5.232459 4.683961 5.834522 5.516320 4.322056 4.536500 6.982014 6.594252 6.219201 0.000000 4.116119 2.809380 2.259320 3.058894 5.242012 5.734054 3.851340 5.257244 5.049987 4.945852 4.160164 3.385366 2.144689 4.554471 1.106257 6.016680 5.513728 6.809241 5.805828 3.890609 3.072870 5.526378 5.274285 6.044964 5.026812 4.758258 4.276526 5.385187 5.059947 4.478476 1.785210 0.000000 5.898982 3.323453 3.956954 2.650563 6.894241 7.284975 5.577816 6.565644 5.763234 6.083459 4.576280 5.105339 2.144444 6.116217 1.100136 7.735362 7.043652 8.336875 7.402846 5.580948 4.704578 6.696560 5.886309 6.660210 6.240473 4.776171 4.761670 6.996038 6.580330 5.834756 1.808809 1.796604 0.000000 0.5743837 0.4184718 0.2874560 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= 183 183 183 183 183 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40272 LenC2= 7390 LenP2D= 23900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.68D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -729.525425215109 -729.495523217109 0.029901998001 -729.777639978899 -0.282116761790 -729.711939747346 0.065700231553 -729.894259603884 -0.182319856538 -729.926199633845 -0.031940029960 -729.926473800108 -0.000274166264 -729.926500279436 -0.000026479328 -729.926508713940 -0.000008434503 -729.926553733294 -0.000045019355 -729.926553044478 0.000000688817 -729.926554037771 -0.000000993293 -729.926554035424 0.000000002347 -729.926554063863 -0.000000028439 -729.926554064780 -0.000000000917 -729.926554064810 -0.000000000030 -729.926554064806 0.000000000004 -729.926554065 17 7.274545664328e+02 -3.772122512717e+03 1.281909428793e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 983040000 MDV= 831683229 LenX= 831683229 LenY= 831648192 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03951558e+00 -1.12720108e+00 -4.59809284e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009665411 -0.002574661 0.020522249 0.015967861 -0.004404615 -0.016873819 -0.024519400 0.015758038 -0.035392336 -0.030286235 0.002943403 0.033126182 0.004004395 0.002374195 0.003360949 -0.002286339 -0.006438980 0.001836812 -0.000440236 -0.018450396 -0.033193734 0.010415618 0.000570055 0.001429204 0.006561000 0.005046745 -0.006340358 -0.009039197 -0.003894176 0.001092911 -0.011866884 -0.024097486 0.025575830 0.014980675 0.002269373 0.036680281 0.018754078 0.018381636 -0.032234762 -0.001846523 0.007283093 0.003203600 0.002681155 0.006776750 0.000505761 0.006995413 0.001803458 -0.001481780 -0.001955525 -0.000631325 -0.006894093 0.006197609 -0.006465978 -0.001513121 -0.000490819 0.003272913 0.004644164 0.000063368 0.005544294 -0.005782582 -0.006770448 -0.000251485 -0.000456899 -0.003254838 -0.003441992 -0.008313200 -0.000582920 -0.003763719 -0.004883260 -0.006815234 -0.002435203 0.006346536 0.002775408 0.004555618 0.007717718 -0.007750026 0.001123982 0.002247909 -0.001654539 0.003428828 0.006213641 0.006543212 -0.002912906 0.004150005 0.001990413 -0.005076245 0.006150638 -0.001800560 0.003868956 0.000221187 -0.000012333 -0.002350239 -0.007737938 0.006835827 -0.001310209 -0.003610420 -0.003059388 0.003498279 -0.000317273 0.036680281 0.011420635 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -729.943076116988 -729.943118132631 -0.000042015643 -729.943187364782 -0.000069232151 -729.943184542635 0.000002822147 -729.943187788197 -0.000003245562 -729.943187847306 -0.000000059109 -729.943187872103 -0.000000024798 -729.943187875104 -0.000000003001 -729.943187875272 -0.000000000168 -729.943187875259 0.000000000013 -729.943187875285 -0.000000000026 -729.943187875 11 7.264360057980e+02 -3.750278523052e+03 1.271840845274e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 983040000 MDV= 831683229 LenX= 831683229 LenY= 831648192 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805275 -18.793392 -18.762175 -18.747708 -10.032660 -10.017256 -9.951367 -9.951224 -9.910116 -9.907663 -9.907192 -9.902377 -9.900853 -9.900679 -9.887308 -1.007453 -0.993660 -0.929955 -0.916399 -0.744437 -0.724496 -0.695603 -0.677365 -0.656781 -0.619133 -0.572357 -0.540213 -0.509909 -0.499117 -0.492091 -0.444674 -0.439471 -0.429893 -0.425279 -0.414250 -0.407784 -0.399485 -0.394385 -0.386535 -0.380489 -0.364818 -0.359964 -0.350674 -0.349176 -0.341270 -0.337524 -0.324465 -0.318718 -0.310595 -0.302214 -0.298448 -0.291958 -0.286195 -0.257179 -0.246109 -0.229396 -0.216205 -0.214246 -0.047784 -0.032516 -0.019533 0.050028 0.059166 0.085502 0.094790 0.101528 0.107768 0.111879 0.115663 0.119151 0.132681 0.134091 0.142405 0.148193 0.151207 0.156563 0.163280 0.167197 0.172083 0.173931 0.174289 0.182610 0.186940 0.191433 0.196292 0.198279 0.209583 0.212976 0.221583 0.231333 0.243479 0.250647 0.262011 0.262899 0.272163 0.277117 0.283050 0.299320 0.307392 0.309513 0.323239 0.329015 0.335877 0.340116 0.353319 0.360872 0.364519 0.375804 0.385716 0.389740 0.400591 0.412288 0.424751 0.441128 0.445245 0.463124 0.479068 0.492184 0.504311 0.513419 0.537078 0.541015 0.557181 0.581417 0.597729 0.601556 0.643359 0.655093 0.678540 0.685503 0.721868 0.725917 0.758973 0.806835 0.835028 0.838458 0.851321 0.867948 0.871214 0.877223 0.901588 0.914249 0.935071 0.943854 0.954192 0.965345 1.000008 1.039408 1.057193 1.067098 1.073283 1.081639 1.096501 1.107671 1.118028 1.128241 1.141109 1.145143 1.164931 1.236310 1.276463 1.287372 1.303472 1.341901 1.350330 1.360109 1.379667 1.642828 1.657811 1.704781 1.719426 22.365323 22.386582 22.409977 22.498716 22.522416 22.599945 22.607126 22.636101 22.649194 22.658481 22.726500 41.498253 41.508447 41.528389 41.532954 29.115992 29.116063 29.116977 29.117365 15.958240 15.958342 15.958902 15.959404 15.954917 15.956813 15.957596 15.956248 15.957983 15.956471 15.954215 2.489521 2.483201 2.818514 2.813550 1.448473 1.498994 1.539066 1.527152 1.521043 1.575105 1.608320 1.615672 1.546625 1.576945 1.373981 1.494288 1.150892 1.210084 1.557208 1.650001 1.215796 1.273828 1.769670 1.394033 1.191270 1.270502 1.364065 1.460932 1.264797 1.421154 1.382637 1.582141 1.364350 1.597648 1.294231 1.804416 1.826633 1.658931 2.237027 2.273083 2.429080 1.277570 2.370044 2.251784 2.192319 1.467057 2.017341 1.986897 1.115684 1.519460 1.135788 1.164893 1.148226 1.210779 1.184290 1.267574 1.204551 1.156227 1.114194 1.235431 1.308157 1.255762 1.150914 1.470133 1.166304 1.303205 1.318249 1.492208 1.737199 1.610429 1.539286 1.487350 1.973562 1.481188 1.169197 1.216067 1.244801 1.507973 1.265311 1.288587 1.164887 1.313090 1.518705 1.766391 1.353002 1.639057 1.608563 2.198164 1.660651 1.335697 2.099211 1.336395 1.865406 1.699805 2.144655 2.370331 1.624235 2.106171 2.102092 2.383803 2.241552 1.982114 3.256488 2.434521 2.453806 1.977209 2.413984 2.038898 1.662990 2.316747 2.659805 2.414440 2.719497 2.292908 2.532192 2.607588 2.428034 2.689209 2.818104 2.779683 2.924878 2.778328 2.801124 2.800576 2.910981 2.864035 2.859365 2.845239 2.949912 2.953551 3.018735 3.036494 2.652353 2.719522 2.598295 2.697393 2.747485 2.691218 2.692868 2.697067 2.716721 2.703113 2.654765 2.658773 2.788114 2.713232 2.720643 2.892982 2.804412 2.952646 2.750138 2.876958 5.059615 5.096244 5.151931 5.203457 57.405010 57.403514 57.402913 57.409322 57.400008 57.395969 57.390830 57.387370 57.386840 57.376924 57.396342 105.849640 105.849961 105.845856 105.844699 7.264360057980D+02 PT4498.600S Mon Jan 8 05:00:15 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.226508 -0.225024 -0.237966 -0.231635 -0.422374 -0.469021 -0.286983 -0.199695 -0.504746 -0.161329 -0.254713 0.289993 0.277079 -0.763252 -0.776522 0.220622 0.203874 0.210597 0.228802 0.229169 0.254758 0.237191 0.219074 0.212011 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O 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 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 O 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|32 H 1S|2S|33 H 1S|2S 1.13242 0.85928 0.95256 0.89260 1.21602 1.07931 1.11741 0.42759 0.26187 0.32515 1.13243 0.85926 0.95357 0.89411 1.22829 1.01803 1.16216 0.44397 0.19329 0.38286 1.13251 0.85919 0.97263 0.86284 1.03448 1.19201 1.15652 0.30020 0.40913 0.34654 1.13254 0.85917 0.97613 0.85688 1.02740 1.26423 1.08466 0.32093 0.43438 0.30221 1.17430 0.81422 0.72614 0.62897 0.90948 0.85554 0.89503 0.18115 0.07362 0.15223 1.17428 0.81424 0.72504 0.65485 0.87228 0.89735 0.90034 0.10357 0.15933 0.15904 1.17444 0.81415 0.74850 0.62747 0.96151 0.86984 0.74493 0.17887 0.08106 0.07127 1.17447 0.81410 0.75596 0.48297 0.89834 0.78856 0.88972 0.02137 0.23005 0.13276 1.17426 0.81420 0.72580 0.65744 0.87057 0.87769 0.93326 0.09538 0.12867 0.21190 1.17447 0.81412 0.75777 0.46977 0.89282 0.79093 0.89144 0.02066 0.20565 0.12485 1.17444 0.81420 0.74891 0.60848 0.93646 0.81954 0.81863 0.15990 0.05357 0.11598 1.17469 0.81406 0.81475 0.21621 0.78015 0.77713 0.86728 0.10581 0.08282 0.05701 1.17471 0.81403 0.81558 0.21991 0.76520 0.79940 0.85149 0.11892 0.06318 0.07407 1.17417 0.81433 0.72731 0.71443 0.93561 0.93505 0.87466 0.20926 0.20713 0.15772 1.17414 0.81428 0.72338 0.73781 0.95343 0.91426 0.88629 0.22758 0.18680 0.16964 0.51171 0.26497 0.51076 0.29061 0.51130 0.28120 0.51174 0.26553 0.51435 0.25904 0.50867 0.22606 0.51552 0.25976 0.51116 0.26716 0.50736 0.28921 0.51505 0.26450 0.51358 0.25539 0.51164 0.26154 0.50307 0.24948 0.50341 0.25057 0.50524 0.24710 0.50513 0.26225 0.49502 0.19428 0.50567 0.25745 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.264215 -0.267993 -0.266056 -0.258517 -0.410660 -0.460317 -0.272037 -0.188284 -0.489156 -0.142486 -0.250124 0.310107 0.303514 -0.749663 -0.787629 0.223320 0.198633 0.207494 0.222730 0.226613 0.265271 0.224717 0.221682 0.203432 0.220453 0.231029 0.226817 0.247454 0.246021 0.247662 0.232613 0.310700 0.236880 0.00000 1.22521725e+00 -9.70901609e-01 -1.29895434e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1142 -2.4678 -0.3302 3.9871 -93.6260 -91.0649 -83.7399 9.3257 3.5681 1.5204 -4.1490 -1.5880 5.7370 9.3257 3.5681 1.5204 44.1281 6.5981 0.0946 7.4194 -21.5712 -17.3368 5.6919 6.8385 0.6142 25.9791 -2849.5992 -2029.2159 -545.1737 140.3122 54.5740 37.9484 29.9245 4.4225 -12.0593 -742.3011 -529.7247 -405.0078 -34.8265 32.3855 15.7931 0 -729.9431879 3.527E-9 2.771E-5 -3.0847125,-1.1806178,4.2653303,6.9334136,2.6527764,1.1303933 C01[X(C11H18O4)] 1.2252172 -0.9709016 -0.1298954 @ 0.000005101 -0.000051236 0.000058693 0.000052559 0.000013931 -0.000044880 0.000066682 -0.000018846 0.000030852 0.000061785 -0.000023209 -0.000075781 -0.000014586 0.000026863 -0.000017357 -0.000001206 -0.000014597 -0.000004819 0.000009423 -0.000016354 -0.000038554 0.000006744 0.000010801 -0.000024409 -0.000000345 -0.000015804 0.000023767 -0.000011592 -0.000014622 0.000028778 -0.000049882 -0.000027612 0.000022190 -0.000071760 0.000080393 -0.000039398 -0.000102203 0.000047822 0.000087789 -0.000021715 -0.000027409 0.000001779 0.000021477 -0.000016572 -0.000000321 -0.000001268 -0.000000060 0.000002000 0.000009596 -0.000009248 0.000005596 0.000000876 0.000005487 0.000018538 0.000002259 0.000002709 0.000001875 -0.000007311 -0.000007365 -0.000001061 0.000005230 -0.000009447 0.000001292 0.000000761 0.000014848 0.000007273 -0.000003045 -0.000002399 0.000003758 0.000000605 0.000010643 -0.000005991 0.000000186 -0.000013787 -0.000003395 0.000006948 0.000010734 -0.000002935 0.000016928 -0.000007511 -0.000004843 0.000000704 0.000029076 -0.000005403 0.000015228 0.000004760 -0.000005721 0.000005518 -0.000000739 0.000006049 -0.000001874 0.000004024 -0.000005689 -0.000007610 0.000012272 -0.000008832 0.000005788 0.000002452 -0.000010841 196.11529999999993 AuxInfo=1/0/N:15,14,8,10,6,9,5,11,7,13,12,4,3,2,1/CRV:3.3,4.3,10.3,11.3,12.1,13.1/rA:33OOO1O1CCCC3CC3CC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;;s8s9;s2s9;s1s3;s2s4;s12;s13;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000227187 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.11529999999993 0 1 AuxInfo=1/0/N:15,14,8,10,6,9,5,11,7,13,12,4,3,2,1/CRV:3.3,4.3,10.3,11.3,12.1,13.1/rA:33OOO1O1CCCC3CC3CC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;;s8s9;s2s9;s1s3;s2s4;s12;s13;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19017.inp" -scrdir="/scratch/" chk=000227187-Freq.chk nprocshared=4 mem=3GB #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 000227187 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000112 0.000032 0.156244 0.030100 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.266578e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1022.0584710652 186 432 186 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:15,14,8,10,6,9,5,11,7,13,12,4,3,2,1/CRV:3.3,4.3,10.3,11.3,12.1,13.1/rA:33OOO1O1CCCC3CC3CC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;;s8s9;s2s9;s1s3;s2s4;s12;s13;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.743567 0.000000 2.328702 4.088696 0.000000 5.974974 2.329723 4.597417 0.000000 2.434879 5.037482 4.246363 6.969420 0.000000 3.028795 4.813068 4.890356 6.780014 1.555691 0.000000 1.499267 4.259007 2.760797 5.915882 1.528958 2.577234 0.000000 3.748439 3.698449 5.014305 5.818800 2.545906 1.514482 3.082095 0.000000 5.276637 2.441069 5.631014 4.235131 4.882246 3.966752 4.816918 2.548500 0.000000 4.045800 2.971385 4.912724 4.855812 3.607452 2.549606 3.708821 1.357262 1.514246 0.000000 5.390745 1.490329 5.113810 2.736104 5.580399 4.929882 5.085348 3.661545 1.535162 2.541672 0.000000 1.393317 4.605906 1.253624 5.308098 3.727833 4.256296 2.458922 4.678285 5.643358 4.648859 5.369379 0.000000 5.170354 1.405656 3.868535 1.252756 5.951007 5.914016 4.888201 4.970062 3.740093 4.219280 2.452120 4.647539 0.000000 2.393294 5.693094 2.469782 6.022362 4.808605 5.112028 3.788152 5.673005 6.536692 5.494583 6.220717 1.513844 5.625325 0.000000 5.018979 2.400446 3.336401 2.473332 5.853283 6.205739 4.597345 5.474426 4.821819 5.049817 3.778662 4.397155 1.509542 5.543006 0.000000 2.631873 6.068358 4.692174 7.890841 1.106487 2.192579 2.165584 3.494351 5.893910 4.535222 6.594898 3.990796 6.904428 4.856863 6.735278 0.000000 3.387560 5.221034 4.868285 7.310295 1.109028 2.191577 2.142490 2.786451 5.074934 4.005785 5.849631 4.570398 6.199227 5.780332 6.001222 1.781115 0.000000 3.973888 5.765899 5.955931 7.797599 2.172778 1.108935 3.509429 2.163371 4.611415 3.279895 5.764919 5.270411 6.937575 6.035490 7.248573 2.467529 2.519913 0.000000 2.691916 5.006279 4.683180 6.704840 2.183947 1.105488 2.829338 2.160532 4.192267 2.678471 5.002779 3.844579 5.980848 4.415831 6.367229 2.529727 3.099048 1.782098 0.000000 2.117813 4.858139 2.816186 6.393440 2.199686 3.545380 1.105297 4.059495 5.727116 4.735683 5.883154 2.770009 5.307928 4.135670 4.699583 2.550621 2.467629 4.355507 3.862319 0.000000 2.124347 3.176080 2.607713 4.932503 2.197695 2.799336 1.104655 2.717940 3.966012 3.097288 4.095435 2.663962 3.858481 4.081698 3.664625 3.100709 2.569336 3.826197 3.117891 1.799612 0.000000 4.492987 3.872596 5.586550 6.152546 2.889619 2.231838 3.511341 1.102601 2.769188 2.119987 3.952091 5.419401 5.207357 6.556708 5.608176 3.881494 2.684610 2.586420 3.126915 4.305215 3.075364 0.000000 5.732417 2.677214 6.068050 4.699450 4.954802 4.190206 4.992879 2.677788 1.105726 2.162296 2.172565 6.188274 4.040150 7.243792 4.936176 6.016985 4.900659 4.727105 4.673592 5.792597 4.115682 2.433322 0.000000 6.110900 3.386359 6.569254 4.826286 5.707806 4.585098 5.775866 3.239175 1.110921 2.165128 2.136514 6.489849 4.564162 7.227091 5.782242 6.657872 5.937025 5.073322 4.704290 6.737796 4.995159 3.489751 1.782174 0.000000 3.746994 3.359794 4.669727 4.828241 3.872776 2.774926 3.838273 2.122180 2.230429 1.102418 2.839016 4.230683 4.373031 4.812291 5.265258 4.644928 4.522758 3.559168 2.439883 4.914694 3.364488 3.096227 3.127202 2.623350 0.000000 6.465781 2.118702 6.015530 2.782964 6.587776 5.937514 6.098678 4.583589 2.199472 3.505092 1.105563 6.381043 2.767973 7.224292 4.148732 7.628382 6.761673 6.712912 6.064029 6.835804 5.068029 4.710864 2.531912 2.468381 3.860989 0.000000 5.260210 2.121926 4.943611 2.581006 5.848009 5.132998 5.268848 4.068509 2.204903 2.802948 1.106057 5.088181 2.652742 5.698704 4.053982 6.770468 6.302936 6.010365 4.962842 6.116851 4.375789 4.602823 3.109397 2.533588 2.652310 1.789499 0.000000 2.681889 6.643557 3.164124 7.090243 4.970380 5.428853 4.097207 6.229754 7.396152 6.236695 7.205067 2.158303 6.629225 1.103950 6.425939 4.772347 5.949888 6.238625 4.732026 4.291463 4.637495 7.093602 8.055551 8.091472 5.582714 8.234816 6.728420 0.000000 2.642807 5.665465 3.194840 6.036881 4.852382 4.818673 4.073227 5.362272 6.143072 5.057294 5.928197 2.160091 5.742961 1.103538 5.939533 4.927758 5.896506 5.689192 3.957422 4.661876 4.305419 6.349311 6.956370 6.697671 4.221428 6.946249 5.300515 1.777696 0.000000 3.333853 5.899689 2.622531 5.805458 5.761489 6.071705 4.598337 6.473072 7.014912 6.147141 6.467633 2.149084 5.570082 1.099238 5.444305 5.880104 6.678062 7.040095 5.399138 4.846332 4.732515 7.330069 7.749294 7.696814 5.450151 7.385289 5.866428 1.801326 1.802934 0.000000 5.256095 2.545998 3.852461 3.272474 5.649295 6.100052 4.521744 5.309979 4.815160 5.089454 4.005123 4.874705 2.162052 6.181130 1.102282 6.576633 5.594022 7.071281 6.449732 4.526655 3.570263 5.232459 4.683961 5.834522 5.516320 4.322056 4.536500 6.982014 6.594252 6.219201 0.000000 4.116119 2.809380 2.259320 3.058894 5.242012 5.734054 3.851340 5.257245 5.049986 4.945853 4.160164 3.385366 2.144689 4.554471 1.106257 6.016681 5.513728 6.809240 5.805828 3.890609 3.072870 5.526378 5.274285 6.044963 5.026813 4.758258 4.276527 5.385187 5.059947 4.478476 1.785210 0.000000 5.898982 3.323453 3.956953 2.650564 6.894242 7.284975 5.577816 6.565644 5.763233 6.083459 4.576279 5.105339 2.144444 6.116217 1.100136 7.735362 7.043652 8.336875 7.402846 5.580948 4.704578 6.696560 5.886310 6.660209 6.240473 4.776171 4.761670 6.996038 6.580331 5.834756 1.808810 1.796604 0.000000 C11H18O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:15,14,8,10,6,9,5,11,7,13,12,4,3,2,1/CRV:3.3,4.3,10.3,11.3,12.1,13.1/rA:33OOO1O1CCCC3CC3CC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;;s8s9;s2s9;s1s3;s2s4;s12;s13;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5743837 0.4184718 0.2874560 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= 8001 NPrTT= 40272 LenC2= 7390 LenP2D= 23900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.68D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -729.557220130833 -729.477425430152 0.079794700682 -729.770280876046 -0.292855445895 -729.759615683179 0.010665192867 -729.896205955619 -0.136590272440 -729.942668711477 -0.046462755858 -729.943099693081 -0.000430981604 -729.943153779375 -0.000054086294 -729.943166680751 -0.000012901376 -729.943200144781 -0.000033464030 -729.943199180324 0.000000964457 -729.943200441254 -0.000001260930 -729.943200431726 0.000000009528 -729.943200472775 -0.000000041048 -729.943200474572 -0.000000001797 -729.943200474622 -0.000000000050 -729.943200474660 -0.000000000038 -729.943200474640 0.000000000019 -729.943200475 18 7.264359709843e+02 -3.750278420886e+03 1.271840778362e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 402653184 MDV= 251296101 LenX= 251296101 LenY= 251261064 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511299. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.42D-15 1.00D-09 XBig12= 1.63D+02 6.15D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.42D-15 1.00D-09 XBig12= 7.35D+01 2.22D+00. 99 vectors produced by pass 2 Test12= 7.42D-15 1.00D-09 XBig12= 2.04D-01 4.31D-02. 99 vectors produced by pass 3 Test12= 7.42D-15 1.00D-09 XBig12= 5.21D-05 8.64D-04. 51 vectors produced by pass 4 Test12= 7.42D-15 1.00D-09 XBig12= 2.84D-09 5.01D-06. 3 vectors produced by pass 5 Test12= 7.42D-15 1.00D-09 XBig12= 1.71D-13 4.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 450 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.624 -10.394 135.126 9.301 -3.378 117.247 228.274 -35.522 206.432 25.573 -13.671 208.952 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1745.200S Mon Jan 8 05:07:36 2018 -18.80528 -18.79339 -18.76218 -18.74771 -10.03266 -10.01726 -9.95137 -9.95122 -9.91012 -9.90766 -9.90719 -9.90238 -9.90085 -9.90068 -9.88731 -1.00745 -0.99366 -0.92996 -0.91640 -0.74444 -0.72450 -0.69560 -0.67737 -0.65678 -0.61913 -0.57236 -0.54021 -0.50991 -0.49912 -0.49209 -0.44468 -0.43947 -0.42989 -0.42528 -0.41425 -0.40779 -0.39949 -0.39439 -0.38654 -0.38049 -0.36482 -0.35997 -0.35067 -0.34918 -0.34127 -0.33753 -0.32446 -0.31872 -0.31060 -0.30221 -0.29845 -0.29196 -0.28619 -0.25718 -0.24611 -0.22940 -0.21621 -0.21425 -0.04779 -0.03252 -0.01954 0.05003 0.05917 0.08550 0.09479 0.10153 0.10777 0.11188 0.11566 0.11915 0.13268 0.13409 0.14241 0.14819 0.15121 0.15656 0.16328 0.16720 0.17208 0.17393 0.17429 0.18261 0.18694 0.19143 0.19629 0.19828 0.20958 0.21298 0.22158 0.23133 0.24348 0.25065 0.26201 0.26290 0.27216 0.27711 0.28305 0.29932 0.30739 0.30951 0.32323 0.32901 0.33587 0.34011 0.35331 0.36087 0.36451 0.37580 0.38571 0.38974 0.40059 0.41228 0.42475 0.44112 0.44524 0.46312 0.47907 0.49218 0.50431 0.51342 0.53707 0.54101 0.55718 0.58142 0.59773 0.60156 0.64335 0.65509 0.67854 0.68550 0.72186 0.72591 0.75897 0.80683 0.83503 0.83846 0.85132 0.86795 0.87121 0.87722 0.90159 0.91425 0.93507 0.94385 0.95419 0.96535 1.00001 1.03941 1.05719 1.06710 1.07328 1.08164 1.09650 1.10767 1.11803 1.12824 1.14111 1.14515 1.16493 1.23631 1.27646 1.28737 1.30347 1.34190 1.35033 1.36011 1.37967 1.64283 1.65782 1.70478 1.71942 22.36532 22.38658 22.40998 22.49872 22.52242 22.59995 22.60713 22.63610 22.64919 22.65848 22.72650 41.49825 41.50845 41.52839 41.53295 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.264189 -0.267978 -0.266037 -0.258510 -0.410622 -0.460226 -0.272122 -0.188403 -0.489161 -0.142440 -0.250109 0.310087 0.303481 -0.749682 -0.787634 0.223306 0.198633 0.207486 0.222694 0.226624 0.265295 0.224754 0.221682 0.203428 0.220456 0.231023 0.226809 0.247461 0.246023 0.247663 0.232617 0.310707 0.236883 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 O C C C C C C C C C C C -0.264189 -0.267978 -0.266037 -0.258510 0.011317 -0.030046 0.219796 0.036351 -0.064051 0.078017 0.207724 0.310087 0.303481 -0.008535 -0.007427 0.00000 -1.22169879e+00 9.78786220e-01 -1.00120960e-01 1.40623892e+02 -1.03938576e+01 1.35125568e+02 9.30070577e+00 -3.37772580e+00 1.17246934e+02 -44.9743 -10.5826 -0.0010 -0.0007 -0.0005 1.1512 7.6236 21.8933 30.2943 1 2 3 4 5 6 7 8 9 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