Gaussian 09 GINC-KIMIK2031 CBGUSER 000223479 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 235.6015999999999 0 1 AuxInfo=1/0/N:12,16,17,11,10,14,9,15,6,8,4,13,5,7,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28ClOO1C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s4;s5;s3s4;s7;s4;s6;s9s10;s6;s1s8;s8;s13;s14;s15s16;s9;s10;s11;s12;s12;s12;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10310.inp" -scrdir="/scratch/" chk=000223479.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000223479 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 4 4 4 5 6 6 7 8 8 9 9 10 10 11 12 12 12 13 14 14 15 15 16 16 17 13 5 28 7 5 7 9 6 10 12 8 13 14 11 18 11 19 20 21 22 23 15 16 24 17 25 17 26 27 1.7221 1.3492 1.0399 1.2286 1.4128 1.4645 1.4171 1.4311 1.3847 1.491 1.4986 1.3992 1.4017 1.3808 1.0918 1.4142 1.0915 1.0877 1.0995 1.103 1.0976 1.3964 1.398 1.0917 1.3984 1.0901 1.3996 1.0898 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 2 2 4 5 5 10 3 3 4 7 7 13 4 4 11 6 6 11 9 9 10 6 6 6 21 21 22 1 1 8 8 8 16 13 13 17 14 14 17 15 15 16 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 28 7 9 9 4 6 6 10 12 12 4 8 8 13 14 14 11 18 18 11 19 19 10 20 20 21 22 23 22 23 23 8 15 15 16 24 24 17 25 25 17 26 26 16 27 27 112.7202 119.6595 118.0927 122.2479 123.1053 115.3792 121.5154 118.0728 119.9854 121.9407 121.1369 119.3438 119.5015 121.4653 119.6219 118.8792 120.8088 119.0205 120.1706 121.1574 119.8937 118.9489 120.3527 120.5564 119.0906 111.1262 111.6951 112.0132 106.7543 107.8402 107.1465 119.1334 119.1422 121.7244 120.0205 119.7049 120.2736 118.757 120.4603 120.7823 120.2856 119.7768 119.9362 120.3287 119.6829 119.988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 7 7 9 9 5 5 9 9 5 5 7 7 2 2 4 4 5 5 12 12 5 5 5 10 10 10 3 3 4 4 7 7 14 14 7 7 13 13 4 4 18 18 6 6 19 19 1 1 8 8 8 8 24 24 13 13 25 25 14 14 26 26 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 10 10 10 10 12 12 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 6 2 6 2 6 3 8 3 8 11 18 11 18 10 12 10 12 11 19 11 19 21 22 23 21 22 23 13 14 13 14 1 15 1 15 16 24 16 24 10 20 10 20 9 20 9 20 17 25 17 25 17 26 17 26 16 27 16 27 15 27 15 27 0.58 -179.5403 -0.2721 179.8554 179.7621 -0.1104 1.9793 -179.5684 -178.0564 0.3959 -0.023 179.8448 -179.9878 -0.12 -179.7734 -0.1622 0.1084 179.7196 0.0263 -179.9692 -179.5769 0.4277 -103.9387 15.1607 135.3654 75.6571 -165.2436 -45.0389 -109.7967 68.0713 71.723 -110.409 -1.5813 178.3497 -179.4648 0.4663 -178.7336 0.9134 -0.8104 178.8366 0.1556 179.95 -179.7107 0.0837 -0.1583 -179.9557 179.8372 0.0398 179.9966 0.2346 0.0656 -179.6964 0.6326 -179.7985 -179.0124 0.5566 -0.2556 179.9749 179.5056 -0.2639 -0.0914 179.6774 -179.6597 0.1091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 168 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 28 28 28 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= 8256 NPrTT= 42005 LenC2= 7450 LenP2D= 24578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.89D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00498 0.01497 0.01554 0.01684 0.01754 0.01886 0.01943 0.02035 0.02069 0.02081 0.02096 0.02101 0.02106 0.02108 0.02109 0.02124 0.02131 0.02180 0.02219 0.03003 0.04015 0.07177 0.07317 0.09299 0.14442 0.15360 0.15964 0.15988 0.15999 0.16001 0.16004 0.16028 0.16032 0.16205 0.16532 0.21457 0.21998 0.22185 0.22496 0.23603 0.23676 0.24469 0.24851 0.25025 0.25314 0.27267 0.28347 0.30812 0.32536 0.33341 0.33608 0.33815 0.34032 0.34472 0.34616 0.34653 0.34738 0.34803 0.34822 0.34988 0.35078 0.38776 0.39552 0.40995 0.41679 0.42311 0.42588 0.43883 0.45265 0.45677 0.46210 0.46972 0.47658 0.49283 0.61202 0.80309 0.86018 RFO step: Lambda=-4.37664536D-08. 1 2 3 0.00105570 0.00000178 0.00000000 0.00000172 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 3.45311 2.60062 1.95676 2.44983 2.72948 2.76617 2.69931 2.69753 2.66010 2.85783 2.84827 2.67335 2.68607 2.64275 2.06812 2.69225 2.07259 2.06803 2.08861 2.08884 2.08440 2.66255 2.66369 2.06901 2.66936 2.06693 2.67224 2.06839 2.06926 1.86873 2.07230 2.07289 2.13779 2.11789 2.05187 2.11342 2.05519 2.08396 2.14400 2.10715 2.04414 2.13073 2.17844 2.05068 2.05235 2.10108 2.08056 2.10153 2.13232 2.06827 2.08256 2.09095 2.10033 2.09191 1.93647 1.93631 1.94049 1.85130 1.89892 1.89763 2.10455 2.04704 2.13036 2.11587 2.06381 2.10350 2.08102 2.09160 2.11048 2.09134 2.09236 2.09945 2.09476 2.08517 2.10314 -0.03887 3.10125 -0.01565 3.12747 3.10418 -0.03589 0.09533 -3.09960 -3.02364 0.06462 0.02074 -3.11379 3.13970 0.00517 -3.11509 0.01752 0.02504 -3.12554 0.00079 3.13383 -3.13148 0.00155 -1.00994 1.04330 -3.12579 2.12219 -2.10776 0.00634 -2.05934 1.01771 1.13377 -2.07237 0.01838 3.10518 -3.05861 0.02818 -3.12038 0.01790 -0.03857 3.09971 0.00426 -3.13893 3.13871 -0.00449 -0.01558 3.12762 3.13464 -0.00535 3.08940 -0.03914 0.00089 -3.12765 0.02002 -3.13029 -3.11819 0.01469 -0.02057 3.13725 3.10782 -0.01754 0.01031 3.13550 -3.12253 0.00266 0.00002 -0.00009 0.00006 0.00001 0.00004 0.00000 0.00000 0.00003 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00009 0.00015 0.00001 0.00005 0.00000 0.00002 0.00002 0.00002 0.00004 -0.00001 0.00006 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00008 -0.00003 0.00000 0.00002 -0.00007 0.00008 -0.00001 -0.00001 0.00014 -0.00013 -0.00003 -0.00009 0.00012 0.00009 -0.00004 -0.00005 0.00001 0.00003 -0.00004 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00002 0.00000 0.00012 -0.00013 -0.00002 0.00003 -0.00009 0.00005 0.00001 0.00002 -0.00003 -0.00003 0.00003 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00003 -0.00003 0.00004 0.00003 0.00004 0.00005 0.00000 0.00000 -0.00003 0.00010 0.00002 0.00015 0.00003 0.00003 -0.00002 -0.00002 -0.00004 -0.00007 -0.00005 -0.00008 0.00006 0.00007 0.00008 0.00010 -0.00383 -0.00367 -0.00368 -0.00386 -0.00369 -0.00371 -0.00024 -0.00026 -0.00037 -0.00038 0.00001 -0.00003 0.00002 -0.00002 0.00006 0.00002 0.00006 0.00002 -0.00003 -0.00005 -0.00002 -0.00005 -0.00002 0.00000 -0.00004 -0.00002 -0.00005 -0.00001 -0.00003 0.00001 -0.00005 0.00000 -0.00001 0.00004 0.00003 0.00001 -0.00001 -0.00003 0.00001 0.00003 -0.00004 -0.00002 0.00003 -0.00012 0.00010 0.00000 0.00007 -0.00001 -0.00002 0.00006 -0.00005 0.00002 0.00005 -0.00004 -0.00002 -0.00003 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00007 -0.00002 0.00000 0.00009 -0.00009 0.00002 -0.00003 0.00002 0.00003 0.00007 -0.00011 -0.00008 0.00008 0.00001 -0.00002 -0.00002 0.00004 0.00004 0.00001 -0.00004 -0.00002 0.00004 -0.00002 0.00010 -0.00001 0.00001 0.00003 -0.00005 -0.00007 -0.00008 0.00008 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00004 -0.00001 -0.00004 0.00005 0.00003 0.00006 -0.00012 -0.00016 -0.00003 -0.00006 0.00007 0.00010 -0.00003 0.00000 0.00005 -0.00013 0.00015 -0.00003 -0.00001 0.00011 0.00002 0.00015 0.00003 0.00003 -0.00010 -0.00009 -0.00001 0.00008 -0.00001 0.00012 0.00021 0.00012 0.00059 0.00079 0.00056 0.00076 -0.00014 0.00025 -0.00034 0.00005 0.00001 -0.00017 0.00019 0.00001 0.00000 -0.00014 0.00018 0.00004 -0.00004 0.00010 -0.00005 0.00009 0.00016 0.00023 -0.00022 -0.00015 -0.00027 -0.00013 -0.00008 0.00006 0.00015 0.00009 0.00008 0.00002 0.00009 0.00015 -0.00004 0.00002 0.00016 -0.00021 0.00025 0.00002 0.00012 -0.00001 0.00000 0.00008 -0.00003 0.00006 0.00004 0.00002 -0.00001 -0.00004 0.00000 0.00004 0.00000 0.00000 0.00001 -0.00004 0.00003 -0.00004 0.00003 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00008 -0.00007 0.00007 0.00000 -0.00007 0.00017 -0.00010 0.00000 0.00010 -0.00011 0.00001 -0.00002 0.00002 0.00001 0.00004 -0.00004 -0.00001 0.00000 0.00001 0.00006 -0.00001 -0.00005 -0.00002 0.00002 0.00000 0.00012 0.00001 0.00001 0.00014 -0.00018 -0.00009 -0.00004 -0.00001 0.00007 0.00000 0.00005 -0.00005 -0.00003 0.00005 -0.00001 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00002 0.00007 0.00009 -0.00008 -0.00011 -0.00003 -0.00006 0.00005 0.00020 -0.00001 0.00015 0.00008 -0.00010 0.00013 -0.00005 -0.00005 0.00005 -0.00002 0.00007 0.00008 0.00011 -0.00002 0.00001 -0.00384 -0.00358 -0.00369 -0.00374 -0.00348 -0.00359 0.00034 0.00053 0.00019 0.00038 -0.00014 0.00023 -0.00033 0.00004 0.00008 -0.00015 0.00025 0.00002 -0.00002 -0.00019 0.00016 0.00000 -0.00006 0.00010 -0.00009 0.00008 0.00010 0.00021 -0.00025 -0.00014 -0.00032 -0.00013 -0.00009 0.00010 0.00017 0.00009 0.00007 -0.00001 0.00010 0.00018 -0.00008 -0.00001 3.45327 2.60041 1.95701 2.44984 2.72959 2.76615 2.69931 2.69761 2.66007 2.85788 2.84831 2.67336 2.68605 2.64270 2.06812 2.69229 2.07260 2.06803 2.08862 2.08880 2.08443 2.66251 2.66372 2.06901 2.66939 2.06693 2.67223 2.06840 2.06926 1.86865 2.07223 2.07295 2.13779 2.11782 2.05204 2.11332 2.05520 2.08406 2.14389 2.10716 2.04412 2.13075 2.17845 2.05072 2.05232 2.10107 2.08056 2.10153 2.13238 2.06826 2.08251 2.09093 2.10035 2.09191 1.93658 1.93632 1.94050 1.85144 1.89874 1.89753 2.10450 2.04704 2.13043 2.11586 2.06386 2.10345 2.08099 2.09165 2.11047 2.09136 2.09232 2.09947 2.09475 2.08516 2.10316 -0.03880 3.10135 -0.01573 3.12736 3.10415 -0.03595 0.09538 -3.09940 -3.02364 0.06476 0.02082 -3.11389 3.13984 0.00512 -3.11514 0.01757 0.02502 -3.12547 0.00087 3.13393 -3.13150 0.00156 -1.01378 1.03972 -3.12948 2.11845 -2.11124 0.00275 -2.05900 1.01824 1.13396 -2.07199 0.01824 3.10540 -3.05894 0.02822 -3.12031 0.01775 -0.03832 3.09973 0.00424 -3.13912 3.13887 -0.00449 -0.01564 3.12772 3.13456 -0.00527 3.08950 -0.03893 0.00064 -3.12779 0.01970 -3.13043 -3.11828 0.01479 -0.02040 3.13735 3.10789 -0.01755 0.01041 3.13568 -3.12262 0.00265 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000013 0.006288 0.001056 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.180823e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 4 4 4 5 6 6 7 8 8 9 9 10 10 11 12 12 12 13 14 14 15 15 16 16 17 13 5 28 7 5 7 9 6 10 12 8 13 14 11 18 11 19 20 21 22 23 15 16 24 17 25 17 26 27 1.8273 1.3762 1.0355 1.2964 1.4444 1.4638 1.4284 1.4275 1.4077 1.5123 1.5072 1.4147 1.4214 1.3985 1.0944 1.4247 1.0968 1.0944 1.1052 1.1054 1.103 1.409 1.4096 1.0949 1.4126 1.0938 1.4141 1.0945 1.095 -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 5 5 5 7 2 2 4 5 5 10 3 3 4 7 7 13 4 4 11 6 6 11 9 9 10 6 6 6 21 21 22 1 1 8 8 8 16 13 13 17 14 14 17 15 15 16 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 28 7 9 9 4 6 6 10 12 12 4 8 8 13 14 14 11 18 18 11 19 19 10 20 20 21 22 23 22 23 23 8 15 15 16 24 24 17 25 25 17 26 26 16 27 27 107.0706 118.7338 118.7676 122.4863 121.3463 117.5634 121.0902 117.754 119.4019 122.842 120.7308 117.1207 122.0818 124.8154 117.4953 117.5912 120.3829 119.2073 120.4085 122.1731 118.503 119.3222 119.8025 120.3399 119.8575 110.9514 110.9423 111.1821 106.0716 108.8003 108.7259 120.5817 117.287 122.0607 121.2302 118.2478 120.5217 119.2339 119.8401 120.9218 119.8249 119.8833 120.2899 120.021 119.4712 120.5013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 7 7 9 9 5 5 9 9 5 5 7 7 2 2 4 4 5 5 12 12 5 5 5 10 10 10 3 3 4 4 7 7 14 14 7 7 13 13 4 4 18 18 6 6 19 19 1 1 8 8 8 8 24 24 13 13 25 25 14 14 26 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 10 10 10 10 12 12 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 4 6 2 6 2 6 3 8 3 8 11 18 11 18 10 12 10 12 11 19 11 19 21 22 23 21 22 23 13 14 13 14 1 15 1 15 16 24 16 24 10 20 10 20 9 20 9 20 17 25 17 25 17 26 17 26 16 27 16 27 15 27 15 -2.227 177.6888 -0.8965 179.1907 177.8562 -2.0566 5.4623 -177.594 -173.2415 3.7022 1.1882 -178.4071 179.8916 0.2963 -178.4813 1.0039 1.4348 -179.0801 0.0454 179.555 -179.4208 0.0889 -57.8651 59.7767 -179.0946 121.5926 -120.7656 0.3632 -117.9915 58.3104 64.96 -118.7381 1.0532 177.9135 -175.2455 1.6148 -178.7847 1.0255 -2.2101 177.6001 0.2443 -179.8477 179.8348 -0.2572 -0.8924 179.1992 179.6018 -0.3066 177.0096 -2.2424 0.0509 -179.2011 1.147 -179.3526 -178.6589 0.8415 -1.1787 179.7515 178.065 -1.0049 0.5905 179.6507 -178.9078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 235.6015999999999 AuxInfo=1/0/N:12,16,17,11,10,14,9,15,6,8,4,13,5,7,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28ClOO1C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s4;s5;s3s4;s7;s4;s6;s9s10;s6;s1s8;s8;s13;s14;s15s16;s9;s10;s11;s12;s12;s12;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.007848 0.000000 3.792824 2.579595 0.000000 3.325543 2.428750 2.348394 0.000000 4.354283 1.349225 2.804742 1.412841 0.000000 5.214772 2.350212 4.235308 2.481502 1.431067 0.000000 3.028537 2.877999 1.228577 1.464515 2.487713 3.813119 0.000000 2.696243 4.375218 2.357881 2.559700 3.851021 5.041172 1.498575 0.000000 3.355672 3.688125 3.635678 1.417150 2.426954 2.828397 2.523481 2.960550 0.000000 5.196553 3.610836 5.016292 2.821269 2.414597 1.384671 4.285451 5.208458 2.424908 0.000000 4.368426 4.137569 4.780513 2.432976 2.790321 2.437967 3.784461 4.341294 1.380801 1.414222 0.000000 6.480089 2.755482 5.166552 3.837355 2.530579 1.491004 5.016607 6.364539 4.319263 2.514929 3.816803 0.000000 1.722127 5.229307 3.384023 3.286058 4.595248 5.644871 2.528344 1.399210 3.333992 5.628232 4.620264 7.011036 0.000000 3.994538 5.227169 3.075763 3.560295 4.789161 5.966347 2.507363 1.401672 3.873116 6.109851 5.203294 7.261834 2.411823 0.000000 2.694023 6.600531 4.610525 4.591059 5.944771 6.945635 3.818523 2.441821 4.427041 6.794191 5.646604 8.348124 1.396390 2.810735 0.000000 4.499092 6.593201 4.380248 4.782126 6.089227 7.203560 3.793568 2.424838 4.836342 7.191921 6.124994 8.555288 2.776967 1.397999 2.427113 0.000000 3.988533 7.180272 5.005650 5.201206 6.576856 7.628191 4.303387 2.805129 5.067739 7.491659 6.317828 9.035370 2.405047 2.426254 1.398386 1.399581 0.000000 3.064679 4.585788 3.964841 2.168343 3.415890 3.920227 2.742997 2.578533 1.091846 3.416998 2.148052 5.411108 2.721071 3.372563 3.583355 4.088073 4.176734 0.000000 6.111046 4.494962 6.090470 3.912496 3.413285 2.148289 5.376816 6.267833 3.402816 1.091486 2.164640 2.736132 6.625959 7.144721 7.742561 8.185276 8.451990 4.303704 0.000000 4.844155 5.224665 5.745093 3.422375 3.877945 3.410727 4.669427 4.977200 2.148706 2.163107 1.087741 4.676860 5.080490 5.751554 5.912516 6.490391 6.562486 2.482540 2.471390 0.000000 7.323693 3.333204 5.705235 4.406987 3.158131 2.147961 5.572687 6.899858 4.825146 2.949413 4.249113 1.099505 7.675969 7.637259 8.979670 8.940403 9.541526 5.896864 2.996224 5.031120 0.000000 6.565606 2.309268 4.874181 4.045864 2.639567 2.157682 4.981582 6.426977 4.828320 3.418157 4.587640 1.102998 7.117206 7.336635 8.496558 8.677526 9.189322 5.899617 3.785339 5.537357 1.767685 0.000000 6.836489 3.657798 6.018341 4.556910 3.349455 2.157442 5.800005 7.089469 4.847725 2.769348 4.137213 1.097579 7.574482 8.082226 8.894957 9.328185 9.689563 5.919658 2.648213 4.848657 1.775676 1.770624 0.000000 4.857602 5.027845 3.018005 3.702788 4.734601 5.917775 2.706733 2.161740 4.189317 6.186230 5.438368 7.104986 3.402886 1.091726 3.902381 2.164510 3.416576 3.891063 7.210199 6.062098 7.349383 7.140992 8.019325 0.000000 2.844237 7.350680 5.478762 5.343273 6.659082 7.572520 4.691051 3.426969 5.061936 7.335539 6.164086 8.968912 2.163715 3.900813 1.090129 3.419189 2.168915 4.203278 8.223611 6.320864 9.668013 9.135906 9.414788 4.992421 0.000000 5.588910 7.350113 5.141627 5.642223 6.897431 7.999446 4.663674 3.411151 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193 194 195 196 197 198 199 200 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|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71601 -18.78541 -18.77581 -10.00381 -9.97595 -9.97384 -9.93456 -9.92728 -9.92703 -9.92579 -9.92156 -9.91847 -9.91481 -9.91234 -9.91099 -9.90290 -9.88223 -9.19738 -7.02265 -7.00932 -7.00859 -1.00366 -0.97249 -0.84568 -0.79079 -0.78441 -0.72861 -0.70931 -0.68707 -0.68047 -0.62525 -0.60709 -0.58039 -0.56586 -0.54333 -0.52628 -0.48912 -0.46651 -0.45640 -0.44605 -0.43492 -0.42349 -0.40910 -0.40129 -0.39548 -0.39222 -0.38257 -0.37023 -0.36249 -0.34994 -0.34082 -0.33839 -0.33224 -0.32976 -0.31999 -0.31032 -0.29925 -0.29271 -0.28124 -0.25204 -0.23455 -0.22979 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22404 0.97461 1.00930 1.08966 0.92586 1.79862 1.79901 1.79131 0.22700 0.22743 0.22768 0.87784 0.87782 0.78427 0.83421 0.87534 0.68668 1.13223 0.85951 0.94217 0.89054 1.20624 1.08613 1.18375 0.39572 0.30246 0.41721 1.13241 0.85928 0.96383 0.86789 1.32550 1.05725 1.03225 0.45084 0.24395 0.32067 1.17421 0.81391 0.74545 0.40916 0.89293 0.90126 0.86781 -0.07483 -0.05579 0.16753 1.17441 0.81372 0.77350 0.35341 0.96685 0.78675 0.79031 0.10957 0.09052 0.14139 1.17433 0.81392 0.75554 0.37842 0.90035 0.88724 0.82238 -0.10801 -0.05806 0.12218 1.17450 0.81363 0.78822 0.34634 0.94992 0.81897 0.74969 0.01951 0.10715 0.16280 1.17427 0.81378 0.75365 0.38094 0.89587 0.82927 0.91017 -0.05541 0.14934 -0.27889 1.17436 0.81393 0.75501 0.55122 0.95464 0.87276 0.79631 0.12188 0.08965 0.17836 1.17439 0.81398 0.75550 0.54797 0.93697 0.88032 0.79992 0.15899 0.09042 0.18979 1.17433 0.81413 0.75024 0.51513 0.91359 0.89930 0.82686 -0.02651 0.18432 0.22516 1.17414 0.81432 0.72190 0.72351 0.88224 0.94247 0.93078 0.16125 0.25180 0.21824 1.17434 0.81378 0.74528 0.68585 0.91099 0.83827 0.85610 0.10479 0.20960 0.03604 1.17437 0.81398 0.75521 0.54278 0.89709 0.79148 0.93352 0.07944 0.19030 0.18885 1.17435 0.81404 0.75241 0.50981 0.88426 0.80119 0.94476 0.03410 0.17146 0.14520 1.17438 0.81413 0.75492 0.51389 0.89615 0.79958 0.92832 0.06310 0.21579 0.07745 1.17440 0.81413 0.75711 0.52758 0.91622 0.79028 0.91024 0.15811 0.20334 -0.03551 0.51686 0.22959 0.51809 0.23940 0.51916 0.24917 0.50939 0.25662 0.50529 0.22077 0.51153 0.26493 0.51514 0.22687 0.51348 0.22582 0.51726 0.24302 0.51692 0.24370 0.43189 0.16591 -1.3061 -3.0639 0.3958 3.3541 -88.5408 -106.8130 -103.2601 2.8796 2.8642 0.9460 10.9972 -7.2751 -3.7221 2.8796 2.8642 0.9460 -25.4630 15.8075 -26.0440 2.6368 -32.6357 9.0089 -13.6409 -4.2957 4.1616 -9.9328 -4042.0295 -751.4621 -877.3870 -69.3616 21.6303 -156.3029 41.3599 6.5572 79.0112 -874.5723 -856.5615 -269.4225 31.7454 17.5878 -31.3507 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 0 235.6015999999999 AuxInfo=1/0/N:12,16,17,11,10,14,9,15,6,8,4,13,5,7,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28ClOO1C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s4;s5;s3s4;s7;s4;s6;s9s10;s6;s1s8;s8;s13;s14;s15s16;s9;s10;s11;s12;s12;s12;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.215705 0.000000 4.111062 2.526927 0.000000 3.470698 2.459307 2.400571 0.000000 4.535078 1.376187 2.826996 1.444376 0.000000 5.344467 2.397833 4.254060 2.500655 1.427471 0.000000 3.222517 2.866095 1.296392 1.463793 2.502347 3.821517 0.000000 2.823247 4.372699 2.394559 2.599638 3.901401 5.098495 1.507241 0.000000 3.438023 3.741638 3.705712 1.428411 2.472329 2.869435 2.535564 3.033448 0.000000 5.270015 3.670954 5.054640 2.829028 2.427066 1.407663 4.292120 5.276237 2.442526 0.000000 4.429652 4.207263 4.851555 2.452916 2.831593 2.479305 3.807484 4.431527 1.398482 1.424677 0.000000 6.628594 2.808491 5.177769 3.876372 2.538567 1.512296 5.038785 6.427713 4.381545 2.564676 3.879641 0.000000 1.827307 5.297368 3.518889 3.351223 4.689526 5.733156 2.589949 1.414675 3.403485 5.706939 4.706393 7.112514 0.000000 4.126470 5.195691 2.996603 3.644290 4.863217 6.079028 2.504069 1.421405 4.038895 6.269242 5.402363 7.366178 2.425771 0.000000 2.772158 6.667926 4.714386 4.682730 6.061026 7.074192 3.879367 2.470332 4.552964 6.932895 5.802046 8.484369 1.408960 2.821889 0.000000 4.633193 6.584753 4.334052 4.892511 6.193200 7.354434 3.817614 2.466751 5.040856 7.399412 6.375542 8.695888 2.808272 1.409561 2.448207 0.000000 4.096108 7.218447 5.042499 5.314935 6.700250 7.785548 4.354978 2.849953 5.252342 7.687325 6.545417 9.190775 2.434023 2.443191 1.412562 1.414086 0.000000 3.132886 4.633348 4.047229 2.182594 3.463552 3.963801 2.762825 2.668336 1.094400 3.439645 2.168600 5.475864 2.795134 3.568986 3.727703 4.332387 4.394527 0.000000 6.173647 4.551307 6.127983 3.925753 3.420223 2.158221 5.388877 6.347443 3.430265 1.096770 2.182435 2.768251 6.715021 7.326300 7.900832 8.423538 8.676582 4.339317 0.000000 4.875029 5.301115 5.826457 3.447738 3.925732 3.460516 4.699548 5.080715 2.167831 2.186251 1.094353 4.749816 5.169955 5.983680 6.086986 6.787525 6.828954 2.505219 2.506620 0.000000 7.262485 2.756073 5.170488 4.214320 2.837182 2.168859 5.219954 6.659167 4.879796 3.298015 4.520790 1.105244 7.523970 7.430091 8.885170 8.801204 9.451441 5.951215 3.548283 5.420595 0.000000 6.580126 2.795028 5.215601 4.214891 2.849983 2.168839 5.221929 6.641413 4.881948 3.293432 4.522220 1.105368 7.243396 7.670038 8.644154 9.005208 9.436050 5.956559 3.539857 5.423750 1.766304 0.000000 7.292435 3.898748 6.204954 4.669456 3.461622 2.170060 5.948046 7.264695 4.901100 2.678714 4.101104 1.103018 7.866558 8.218289 9.207887 9.507928 9.949952 5.977455 2.421209 4.778288 1.795543 1.794810 0.000000 4.985911 4.936293 2.828905 3.765476 4.773676 6.009851 2.661725 2.166159 4.349883 6.341498 5.639079 7.182127 3.413454 1.094871 3.916461 2.180176 3.439638 4.079412 7.390106 6.302791 7.084725 7.536506 8.067077 0.000000 2.871851 7.438626 5.611862 5.431323 6.780750 7.701278 4.758845 3.453206 5.170442 7.464878 6.301849 9.110023 2.171436 3.915327 1.093774 3.445231 2.186217 4.321469 8.372258 6.473335 9.606501 9.216949 9.779167 5.009654 0.000000 5.727331 7.315551 5.048400 5.756288 6.997097 8.160463 4.677060 3.454108 5.922452 8.225713 7.221005 9.465075 3.902780 2.173081 3.441636 1.094547 2.181513 5.227987 9.236342 7.610406 9.475629 9.820888 10.282984 2.510995 4.354265 0.000000 4.943149 8.312883 6.109997 6.388292 7.784664 8.843501 5.449888 3.944931 6.240020 8.682037 7.485273 10.263771 3.425065 3.439005 2.171714 2.184151 1.095006 5.318038 9.643100 7.674120 10.532165 10.516323 11.001947 4.350916 2.513443 2.521929 0.000000 4.892335 1.035473 1.588416 2.444088 1.950055 3.250103 2.277727 3.727944 3.861981 4.376301 4.632265 3.835315 4.744445 4.449026 6.062534 5.831147 6.519475 4.570587 5.349403 5.710955 3.742636 3.794649 4.917596 4.165477 6.886643 6.532596 7.604545 0.000000 0.8307720 0.2628076 0.2390292 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= 196 197 197 197 197 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 42005 LenC2= 7417 LenP2D= 24383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.46D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 196 196 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1149.29801985317 -1149.33608388541 -0.038064032246 -1149.53101220123 -0.194928315817 -1149.56074520307 -0.029733001836 -1149.60956580050 -0.048820597430 -1149.61254461499 -0.002978814494 -1149.61293158468 -0.000386969693 -1149.61296438666 -0.000032801978 -1149.61297960847 -0.000015221811 -1149.61306023797 -0.000080629494 -1149.61306013034 0.000000107629 -1149.61306048801 -0.000000357667 -1149.61306062367 -0.000000135664 -1149.61306064316 -0.000000019491 -1149.61306064418 -0.000000001018 -1149.61306064426 -0.000000000078 -1149.61306064425 0.000000000011 -1149.61306064425 -0.000000000007 -1149.61306064 18 1.145818705785e+03 -5.204846529075e+03 1.657177862907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.13846200e-01 -1.20544344e+00 1.55726112e-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 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.019705524 0.021232260 0.039486612 -0.008363964 0.034237310 -0.021703972 0.004404910 0.067765670 -0.045576674 -0.008319119 -0.006374753 0.002787972 0.013855245 -0.007606743 0.005887318 -0.005508835 0.008531130 -0.004798061 0.001272364 -0.055747942 0.036087578 0.003800777 0.000013282 -0.001898521 -0.012399921 -0.001919661 -0.001609822 -0.001735051 -0.010220285 0.006532091 0.005839427 -0.010192862 0.006629858 0.009205013 0.011928857 -0.003753469 -0.014162706 -0.012786469 -0.019852465 0.001474999 0.000364016 -0.008025874 -0.005183767 -0.000670663 0.005424577 -0.005408153 -0.004532600 -0.009765975 -0.009895717 -0.004416617 0.001551130 -0.001384664 -0.001464983 -0.000282882 0.003613138 -0.000430076 0.000838873 -0.001353120 -0.004113848 0.002450594 0.003177001 -0.002468810 -0.002971005 -0.001292924 -0.001538527 -0.000241086 0.002708378 -0.002458866 0.004070264 0.001536012 0.000300374 -0.001662602 -0.000553432 0.000528077 0.002684524 -0.001669430 -0.001496959 -0.002649717 -0.002824347 -0.001109583 0.000757013 0.009462361 -0.015350728 0.009603721 0.067765670 0.014716559 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1149.62994694699 -1149.63003319776 -0.000086250770 -1149.63010609523 -0.000072897471 -1149.63010070771 0.000005387519 -1149.63010688970 -0.000006181984 -1149.63010690967 -0.000000019976 -1149.63010704104 -0.000000131372 -1149.63010704721 -0.000000006162 -1149.63010704737 -0.000000000169 -1149.63010704746 -0.000000000082 -1149.63010704748 -0.000000000020 -1149.63010705 11 1.144902766141e+03 -5.160461611561e+03 1.635500285961e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.713616 -18.781883 -18.777404 -10.009860 -9.985755 -9.980584 -9.947089 -9.935239 -9.934276 -9.934031 -9.930086 -9.929447 -9.922948 -9.921421 -9.920591 -9.911878 -9.890629 -9.192615 -7.018443 -7.004709 -7.004170 -0.983150 -0.952204 -0.825825 -0.788508 -0.773412 -0.727756 -0.709377 -0.688560 -0.682593 -0.625798 -0.608713 -0.578460 -0.567588 -0.542892 -0.526772 -0.484721 -0.466658 -0.456175 -0.442593 -0.433694 -0.422966 -0.407196 -0.398884 -0.390776 -0.388205 -0.382334 -0.364608 -0.357320 -0.353660 -0.342131 -0.334910 -0.334790 -0.327055 -0.323624 -0.304975 -0.300587 -0.296646 -0.278857 -0.254746 -0.238110 -0.234067 -0.225898 -0.203156 -0.112965 -0.064943 -0.061152 -0.035664 -0.027313 -0.009976 0.068502 0.082366 0.098634 0.101891 0.107152 0.116974 0.119776 0.125214 0.129790 0.138486 0.140544 0.156175 0.166965 0.175851 0.181266 0.182306 0.193512 0.206918 0.210828 0.222921 0.229379 0.243192 0.245119 0.252906 0.257561 0.259654 0.271418 0.279169 0.283477 0.295927 0.303228 0.312016 0.328829 0.331507 0.333767 0.342100 0.349035 0.357345 0.359679 0.364322 0.375213 0.380103 0.382723 0.386986 0.397791 0.398666 0.404182 0.411386 0.417626 0.424191 0.440117 0.444134 0.456830 0.472966 0.479974 0.492051 0.508624 0.518535 0.522350 0.526233 0.532370 0.542826 0.575327 0.586875 0.598838 0.612634 0.614675 0.626439 0.654020 0.673208 0.702747 0.714629 0.736603 0.737933 0.750425 0.754391 0.766524 0.778340 0.825720 0.858139 0.880301 0.897319 0.906101 0.908335 0.941143 0.949347 0.983303 0.991927 1.005931 1.023013 1.036728 1.039816 1.071348 1.081782 1.104090 1.117846 1.132536 1.151132 1.163244 1.177279 1.199315 1.237552 1.278468 1.290118 1.323465 1.442833 1.456324 1.661767 1.757423 5.890057 5.902660 5.932993 8.840971 22.242745 22.400989 22.504787 22.531508 22.550496 22.560000 22.607966 22.635105 22.641909 22.652488 22.682357 22.697000 22.756274 22.773799 41.528699 41.543628 217.748907 137.016824 29.115746 29.117030 15.955111 15.955523 15.954910 15.952821 15.954568 15.956015 15.954612 15.952845 15.955729 15.954616 15.954273 15.955111 15.955387 15.955947 21.398182 20.479074 20.497415 20.497694 2.443889 2.691891 1.864921 1.566181 2.296600 1.663391 1.600237 1.786881 1.943605 1.495911 1.699219 1.545389 1.565912 1.628877 1.549685 1.342760 1.652769 1.356037 1.379868 1.482105 1.586715 1.413267 1.535389 1.432947 1.624684 1.319760 1.304714 1.230625 1.291154 1.519948 1.715133 1.503375 1.362342 1.706359 1.646770 1.788608 1.686135 2.309433 1.299055 1.508767 1.577670 2.417697 1.625274 1.890075 1.461240 1.555818 1.602867 2.664335 1.728292 1.767040 1.555231 1.659758 1.501256 1.310674 1.193161 1.391030 1.200590 1.212701 1.353314 1.270062 1.313736 1.500229 1.910589 0.927057 1.262341 1.896754 1.292055 1.060561 1.322503 1.362520 1.418030 1.331898 1.386526 1.582046 1.563637 1.405149 1.301107 1.722587 1.442299 1.382461 1.591115 1.455993 2.020939 2.029832 2.195645 1.482360 2.218407 1.546456 1.901704 1.942759 2.046861 1.695776 1.544787 1.972125 2.152494 1.809305 1.944899 2.130735 2.040125 2.012613 1.978712 2.275527 1.937972 1.905358 1.908735 2.275792 2.153235 1.867180 1.956389 2.273111 2.263820 2.446335 2.387714 3.116476 1.991879 2.698220 2.572091 2.486460 2.902754 2.520727 2.593801 2.512031 2.594969 2.865099 2.588344 2.424126 2.752404 2.809005 2.319126 3.004848 2.968636 2.874480 2.940154 3.025220 2.923290 2.873724 2.947590 2.946943 2.888981 3.018592 2.813009 2.557502 3.117651 2.778561 2.836967 2.823057 3.035578 2.747525 2.622302 2.980153 3.023052 2.909391 2.889475 2.747380 2.978875 2.875773 5.253565 5.115621 16.515379 16.578929 16.511799 34.884752 57.411319 57.406580 57.410375 57.407773 57.405990 57.409727 57.402629 57.399134 57.396503 57.394037 57.393913 57.391096 57.383658 57.381925 105.842745 105.846150 561.975281 1.144902766141D+03 PT3993.500S Sun Dec 3 12:31:44 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl O O C C C C C C C C C C C C C C H H H H H H H H H H H 0.025501 -0.415965 -0.253866 0.158349 -0.000431 0.311701 0.069259 0.427011 -0.308118 -0.348246 -0.276537 -0.820637 -0.375041 -0.367028 -0.231580 -0.237693 -0.215885 0.253549 0.242508 0.231661 0.233996 0.273938 0.223547 0.257989 0.260709 0.239723 0.239380 0.402205 0.00000 -9.98058 -9.94709 -9.93524 -9.93428 -9.93403 -9.93009 -9.92945 -9.92295 -9.92142 -9.92059 -9.91188 -9.89063 -9.19261 -7.01844 -7.00471 -7.00417 -0.98315 -0.95220 -0.82582 -0.78851 -0.77341 -0.72776 -0.70938 -0.68856 -0.68259 -0.62580 -0.60871 -0.57846 -0.56759 -0.54289 -0.52677 -0.48472 -0.46666 -0.45617 -0.44259 -0.43369 -0.42297 -0.40720 -0.39888 -0.39078 -0.38821 -0.38233 -0.36461 -0.35732 -0.35366 -0.34213 -0.33491 -0.33479 -0.32705 -0.32362 -0.30498 -0.30059 -0.29665 -0.27886 -0.25475 -0.23811 -0.23407 -0.22590 -0.20316 -0.11297 -0.06494 -0.06115 -0.03566 -0.02731 -0.00998 0.06850 0.08237 0.09863 0.10189 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22400 0.97490 1.00976 1.09077 0.92966 1.79910 1.79906 1.78917 0.22736 0.22784 0.22836 0.87901 0.87347 0.75056 0.87673 0.90316 0.70246 1.13230 0.85942 0.94764 0.89989 1.20631 1.10044 1.14870 0.36699 0.34246 0.39148 1.13250 0.85921 0.96450 0.90340 1.31303 1.03044 1.03066 0.45572 0.28953 0.32795 1.17425 0.81393 0.74444 0.43901 0.88336 0.88931 0.86694 -0.09577 -0.02144 0.14697 1.17447 0.81374 0.77113 0.39582 0.95539 0.77907 0.78466 0.07222 0.09983 0.13144 1.17437 0.81395 0.75464 0.39420 0.89555 0.87051 0.82561 -0.12431 -0.01725 0.08868 1.17459 0.81367 0.78499 0.39722 0.93962 0.78104 0.75462 -0.00168 0.11350 0.14858 1.17432 0.81383 0.75249 0.42128 0.89305 0.81900 0.90180 -0.07249 0.17538 -0.29284 1.17440 0.81395 0.75544 0.56722 0.94961 0.85867 0.79698 0.12602 0.10588 0.17247 1.17444 0.81400 0.75720 0.55666 0.93334 0.86003 0.80040 0.17321 0.12169 0.19421 1.17436 0.81416 0.75068 0.52504 0.90408 0.88706 0.83039 -0.02488 0.18216 0.21720 1.17418 0.81431 0.72354 0.72528 0.87122 0.92805 0.93539 0.16257 0.21214 0.23020 1.17449 0.81379 0.74186 0.73651 0.89580 0.81983 0.81459 0.09488 0.21131 0.01970 1.17441 0.81399 0.75648 0.55609 0.89754 0.77543 0.92925 0.07012 0.20046 0.17778 1.17438 0.81407 0.75386 0.51963 0.88156 0.78997 0.94358 0.01814 0.18706 0.13988 1.17440 0.81415 0.75519 0.52468 0.89692 0.78509 0.92670 0.05807 0.22188 0.07666 1.17443 0.81414 0.75783 0.53809 0.91924 0.77560 0.90404 0.15577 0.21249 -0.03374 0.51483 0.23135 0.51575 0.24610 0.51527 0.25365 0.50586 0.24955 0.50582 0.24905 0.51129 0.27768 0.51249 0.22707 0.51085 0.22810 0.51434 0.24624 0.51429 0.24609 0.43889 0.17591 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 Cl O O C C C C C C C C C C C C C C H H H H H H H H H H H -0.029219 -0.395636 -0.306935 0.158989 0.022232 0.324058 0.093850 0.414187 -0.320643 -0.385184 -0.260257 -0.776886 -0.322770 -0.351560 -0.222129 -0.233734 -0.217899 0.253820 0.238146 0.231082 0.244589 0.245129 0.211037 0.260448 0.261052 0.239416 0.239621 0.385195 0.00000 -6.04545228e-01 -1.37501863e+00 2.41425325e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5366 -3.4949 0.6136 3.8668 -85.6205 -108.1981 -104.6744 2.5849 4.6129 1.3847 13.8772 -8.7004 -5.1767 2.5849 4.6129 1.3847 -32.3774 20.8100 -29.4007 1.9897 -29.8728 7.6306 -14.9001 -5.3765 7.1260 -9.5364 -4106.5162 -707.8531 -996.3477 -55.5003 35.7935 -163.8210 59.5125 2.6658 93.1756 -903.6941 -901.2713 -282.1938 32.1586 24.5748 -35.9122 0 -1149.630107 6.665E-9 2.573E-5 10.3173341,-6.4685624,-3.8487717,1.9217879,3.4295575,1.0295006 C01 [X(C14H11Cl1O2)] -0.6045452 -1.3750186 0.2414253 @ 0.000014460 0.000009202 0.000014864 0.000043046 -0.000083773 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235.6015999999999 AuxInfo=1/0/N:12,16,17,11,10,14,9,15,6,8,4,13,5,7,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28ClOO1C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s4;s5;s3s4;s7;s4;s6;s9s10;s6;s1s8;s8;s13;s14;s15s16;s9;s10;s11;s12;s12;s12;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000223479 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H11ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.6015999999999 0 1 AuxInfo=1/0/N:12,16,17,11,10,14,9,15,6,8,4,13,5,7,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28ClOO1C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s4;s5;s3s4;s7;s4;s6;s9s10;s6;s1s8;s8;s13;s14;s15s16;s9;s10;s11;s12;s12;s12;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17159.inp" -scrdir="/scratch/" chk=000223479-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 000223479 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 0 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 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| 0.000116 0.000038 0.029980 0.006970 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.230183e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1230.4284821487 200 464 200 64 64 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 28 28 28 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 0 235.6015999999999 AuxInfo=1/0/N:12,16,17,11,10,14,9,15,6,8,4,13,5,7,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28ClOO1C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s4;s5;s3s4;s7;s4;s6;s9s10;s6;s1s8;s8;s13;s14;s15s16;s9;s10;s11;s12;s12;s12;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.215705 0.000000 4.111061 2.526927 0.000000 3.470697 2.459307 2.400571 0.000000 4.535078 1.376187 2.826996 1.444376 0.000000 5.344468 2.397833 4.254061 2.500656 1.427471 0.000000 3.222517 2.866095 1.296393 1.463792 2.502347 3.821517 0.000000 2.823247 4.372699 2.394559 2.599638 3.901401 5.098495 1.507241 0.000000 3.438023 3.741638 3.705712 1.428411 2.472328 2.869435 2.535563 3.033448 0.000000 5.270015 3.670954 5.054640 2.829028 2.427066 1.407664 4.292120 5.276237 2.442526 0.000000 4.429652 4.207263 4.851555 2.452916 2.831593 2.479306 3.807483 4.431526 1.398481 1.424677 0.000000 6.628594 2.808490 5.177769 3.876372 2.538567 1.512296 5.038784 6.427713 4.381544 2.564676 3.879641 0.000000 1.827306 5.297368 3.518889 3.351222 4.689526 5.733156 2.589949 1.414675 3.403485 5.706939 4.706393 7.112513 0.000000 4.126470 5.195692 2.996603 3.644290 4.863217 6.079029 2.504069 1.421405 4.038895 6.269242 5.402363 7.366178 2.425771 0.000000 2.772158 6.667926 4.714386 4.682729 6.061026 7.074192 3.879367 2.470332 4.552964 6.932895 5.802045 8.484368 1.408960 2.821889 0.000000 4.633192 6.584754 4.334052 4.892511 6.193201 7.354435 3.817614 2.466750 5.040856 7.399413 6.375542 8.695888 2.808272 1.409561 2.448207 0.000000 4.096107 7.218447 5.042499 5.314935 6.700250 7.785549 4.354978 2.849953 5.252342 7.687325 6.545416 9.190774 2.434024 2.443191 1.412562 1.414086 0.000000 3.132886 4.633348 4.047229 2.182594 3.463552 3.963801 2.762824 2.668336 1.094400 3.439645 2.168599 5.475864 2.795134 3.568987 3.727703 4.332387 4.394527 0.000000 6.173648 4.551307 6.127983 3.925753 3.420222 2.158221 5.388877 6.347443 3.430265 1.096770 2.182436 2.768251 6.715021 7.326300 7.900831 8.423538 8.676582 4.339317 0.000000 4.875030 5.301114 5.826457 3.447738 3.925731 3.460515 4.699548 5.080715 2.167831 2.186250 1.094353 4.749815 5.169955 5.983680 6.086986 6.787525 6.828954 2.505219 2.506620 0.000000 7.262485 2.756073 5.170488 4.214321 2.837182 2.168859 5.219954 6.659166 4.879796 3.298015 4.520791 1.105244 7.523970 7.430091 8.885170 8.801204 9.451441 5.951215 3.548283 5.420595 0.000000 6.580127 2.795028 5.215602 4.214892 2.849983 2.168839 5.221929 6.641413 4.881948 3.293432 4.522221 1.105368 7.243397 7.670038 8.644155 9.005209 9.436050 5.956558 3.539857 5.423750 1.766304 0.000000 7.292436 3.898748 6.204954 4.669456 3.461622 2.170059 5.948045 7.264695 4.901099 2.678713 4.101105 1.103018 7.866558 8.218289 9.207886 9.507928 9.949951 5.977454 2.421209 4.778288 1.795543 1.794809 0.000000 4.985911 4.936293 2.828905 3.765477 4.773677 6.009851 2.661725 2.166159 4.349884 6.341499 5.639079 7.182127 3.413454 1.094872 3.916461 2.180176 3.439638 4.079413 7.390107 6.302791 7.084725 7.536507 8.067077 0.000000 2.871851 7.438626 5.611862 5.431322 6.780750 7.701278 4.758845 3.453206 5.170442 7.464878 6.301849 9.110023 2.171436 3.915327 1.093774 3.445232 2.186218 4.321469 8.372258 6.473335 9.606501 9.216949 9.779167 5.009654 0.000000 5.727331 7.315551 5.048400 5.756288 6.997097 8.160463 4.677060 3.454107 5.922452 8.225713 7.221005 9.465075 3.902781 2.173081 3.441636 1.094547 2.181514 5.227987 9.236342 7.610407 9.475629 9.820888 10.282984 2.510994 4.354266 0.000000 4.943149 8.312883 6.109996 6.388291 7.784664 8.843501 5.449888 3.944931 6.240020 8.682037 7.485273 10.263770 3.425065 3.439004 2.171714 2.184150 1.095006 5.318038 9.643100 7.674120 10.532165 10.516323 11.001946 4.350915 2.513444 2.521929 0.000000 4.892335 1.035474 1.588417 2.444088 1.950056 3.250104 2.277727 3.727944 3.861981 4.376302 4.632264 3.835314 4.744445 4.449027 6.062534 5.831147 6.519475 4.570586 5.349403 5.710955 3.742636 3.794649 4.917596 4.165477 6.886643 6.532596 7.604545 0.000000 C14H11ClO2 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 0 235.6015999999999 AuxInfo=1/0/N:12,16,17,11,10,14,9,15,6,8,4,13,5,7,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28ClOO1C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s4;s5;s3s4;s7;s4;s6;s9s10;s6;s1s8;s8;s13;s14;s15s16;s9;s10;s11;s12;s12;s12;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8307722 0.2628076 0.2390292 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= 8256 NPrTT= 42005 LenC2= 7417 LenP2D= 24383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.46D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 196 196 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1149.33676587448 -1149.32987507317 0.006890801307 -1149.52507895563 -0.195203882460 -1149.57517919498 -0.050100239353 -1149.62348722106 -0.048308026076 -1149.62882339517 -0.005336174112 -1149.62989792466 -0.001074529486 -1149.62999769297 -0.000099768308 -1149.63003469496 -0.000037001993 -1149.63010557838 -0.000070883423 -1149.63010452062 0.000001057766 -1149.63010598357 -0.000001462952 -1149.63010592872 0.000000054852 -1149.63010600760 -0.000000078879 -1149.63010600917 -0.000000001578 -1149.63010600924 -0.000000000063 -1149.63010600929 -0.000000000055 -1149.63010601 17 1.144902689750e+03 -5.160461408415e+03 1.635500130507e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 402653184 MDV= 200496801 LenX= 200496801 LenY= 200456360 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083716. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.00D-14 1.15D-09 XBig12= 5.83D+02 1.37D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.00D-14 1.15D-09 XBig12= 1.12D+02 1.67D+00. 84 vectors produced by pass 2 Test12= 1.00D-14 1.15D-09 XBig12= 7.01D-01 1.01D-01. 84 vectors produced by pass 3 Test12= 1.00D-14 1.15D-09 XBig12= 4.09D-04 1.33D-03. 69 vectors produced by pass 4 Test12= 1.00D-14 1.15D-09 XBig12= 8.81D-08 2.80D-05. 14 vectors produced by pass 5 Test12= 1.00D-14 1.15D-09 XBig12= 8.72D-12 2.70D-07. 3 vectors produced by pass 6 Test12= 1.00D-14 1.15D-09 XBig12= 1.55D-15 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 422 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.189 -9.560 155.962 15.841 5.658 112.224 431.858 -18.391 360.152 40.283 36.784 220.573 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1585.100S Sun Dec 3 12:38:26 2017 -100.71362 -18.78189 -18.77741 -10.00986 -9.98576 -9.98059 -9.94709 -9.93524 -9.93428 -9.93403 -9.93009 -9.92945 -9.92295 -9.92142 -9.92060 -9.91188 -9.89063 -9.19262 -7.01845 -7.00471 -7.00417 -0.98315 -0.95221 -0.82582 -0.78851 -0.77341 -0.72776 -0.70938 -0.68856 -0.68259 -0.62580 -0.60871 -0.57846 -0.56759 -0.54289 -0.52677 -0.48472 -0.46666 -0.45617 -0.44259 -0.43370 -0.42297 -0.40720 -0.39889 -0.39078 -0.38821 -0.38234 -0.36461 -0.35732 -0.35366 -0.34213 -0.33491 -0.33479 -0.32705 -0.32363 -0.30498 -0.30059 -0.29665 -0.27885 -0.25475 -0.23811 -0.23407 -0.22590 -0.20315 -0.11296 -0.06494 -0.06115 -0.03567 -0.02731 -0.00998 0.06850 0.08236 0.09863 0.10189 0.10715 0.11698 0.11977 0.12522 0.12979 0.13849 0.14054 0.15617 0.16696 0.17585 0.18126 0.18230 0.19352 0.20694 0.21082 0.22290 0.22938 0.24317 0.24511 0.25290 0.25756 0.25965 0.27141 0.27916 0.28346 0.29594 0.30320 0.31200 0.32882 0.33149 0.33375 0.34210 0.34902 0.35735 0.35965 0.36431 0.37521 0.38009 0.38273 0.38696 0.39779 0.39866 0.40413 0.41140 0.41762 0.42418 0.44010 0.44413 0.45684 0.47295 0.47994 0.49206 0.50862 0.51854 0.52237 0.52619 0.53237 0.54282 0.57533 0.58685 0.59883 0.61262 0.61465 0.62642 0.65403 0.67322 0.70278 0.71463 0.73663 0.73795 0.75041 0.75439 0.76650 0.77836 0.82575 0.85814 0.88031 0.89732 0.90611 0.90833 0.94115 0.94935 0.98328 0.99191 1.00596 1.02300 1.03671 1.03982 1.07134 1.08175 1.10410 1.11785 1.13254 1.15113 1.16324 1.17728 1.19931 1.23753 1.27845 1.29013 1.32347 1.44282 1.45632 1.66175 1.75742 5.89006 5.90267 5.93305 8.84098 22.24274 22.40099 22.50479 22.53151 22.55049 22.56000 22.60796 22.63511 22.64191 22.65249 22.68236 22.69700 22.75627 22.77380 41.52869 41.54362 217.74891 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 Cl O O C C C C C C C C C C C C C C H H H H H H H H H H H -0.029199 -0.395623 -0.306902 0.159040 0.022214 0.323997 0.093747 0.414229 -0.320633 -0.385110 -0.260333 -0.776863 -0.322835 -0.351468 -0.222153 -0.233774 -0.217875 0.253851 0.238124 0.231109 0.244577 0.245125 0.211034 0.260404 0.261061 0.239427 0.239612 0.385215 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 16 17 Cl O O C C C C C C C C C C C C C C -0.029199 -0.010407 -0.306902 0.159040 0.022214 0.323997 0.093747 0.414229 -0.066783 -0.146986 -0.029223 -0.076126 -0.322835 -0.091064 0.038908 0.005653 0.021737 0.00000 -7.11978240e-01 -6.76560522e-01 -1.16173230e+00 2.43188692e+02 -9.56030006e+00 1.55962026e+02 1.58411324e+01 5.65750013e+00 1.12223501e+02 -3.8139 -0.0021 -0.0017 -0.0010 5.0460 6.8384 30.9335 41.9079 72.7017 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.9271 41.8270 72.7006 113.9662 124.5321 136.6956 150.3926 205.0324 220.6896 247.1766 271.3234 292.0565 333.9106 391.7354 411.1510 427.7096 466.2113 471.2066 481.8389 530.8200 547.2117 568.7869 620.5949 647.8077 680.8121 703.6458 738.8454 758.3081 771.6982 795.3910 806.2917 840.4930 872.2116 924.0612 942.9223 953.8400 967.3618 976.7915 990.6254 1014.3973 1026.7403 1050.0437 1059.4320 1089.5345 1123.8721 1174.2621 1176.7447 1186.3633 1236.5471 1259.8408 1271.9146 1315.2950 1354.7360 1365.1809 1394.5087 1402.9002 1419.6788 1426.0289 1443.7714 1454.7781 1461.3477 1480.1517 1531.8472 1569.2499 1597.6354 1601.6990 1624.6858 2774.1557 2986.0918 3065.3657 3095.3594 3127.9241 3141.0122 3147.0579 3152.0799 3165.9057 3169.0841 3177.5337 7.1714 5.2220 4.7751 1.0918 6.2929 5.2812 7.0196 4.6527 4.2452 5.7978 4.2032 4.0537 5.0804 8.9141 6.4505 6.1616 4.4962 4.2344 4.0854 5.7256 3.3715 4.5613 6.6687 6.3143 5.4089 6.7516 2.9731 1.6438 1.5385 4.8564 2.7057 4.8462 1.4209 1.3606 1.0769 1.4060 2.3401 1.3447 1.3405 3.7754 3.1323 1.5290 2.1701 1.8200 1.7228 1.0717 1.2611 2.4748 2.8582 1.4864 2.2872 2.3573 3.3422 7.9319 3.1187 1.4182 2.2738 2.9048 2.1745 1.0457 2.5491 1.2634 3.8659 6.1443 4.6021 6.6785 4.6140 1.0711 1.0365 1.0967 1.1006 1.0886 1.0859 1.0896 1.0906 1.0953 1.0991 1.1006 0.0040 0.0054 0.0149 0.0084 0.0575 0.0581 0.0935 0.1152 0.1218 0.2087 0.1823 0.2037 0.3337 0.8060 0.6425 0.6641 0.5758 0.5539 0.5588 0.9505 0.5948 0.8694 1.5132 1.5612 1.4771 1.9695 0.9563 0.5569 0.5398 1.8102 1.0364 2.0171 0.6369 0.6845 0.5641 0.7537 1.2902 0.7559 0.7751 2.2889 1.9455 0.9933 1.4351 1.2729 1.2821 0.8707 1.0289 2.0522 2.5749 1.3900 2.1801 2.4028 3.6140 8.7098 3.5733 1.6445 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