Gaussian 09 GINC-KIMIK2125 CBGUSER 000077627 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.1586999999999 0 1 AuxInfo=1/0/N:15,18,16,17,10,11,13,14,6,7,9,8,4,5,12,2,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:30OO1O1C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;s1s4;s4;s5;;s2s4;s6;s7s10;s1s3s8;s8;s8;s9;s13;s14;s16s17;s6;s7;s10;s11;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26593.inp" -scrdir="/scratch/" chk=000077627.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000077627 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 16 16 16 12 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 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 4 4 4 5 6 6 7 7 8 8 8 9 10 10 11 13 13 14 14 15 15 15 16 16 17 17 18 5 12 9 12 5 6 9 7 10 19 11 20 12 13 14 15 11 21 22 16 23 17 24 25 26 27 18 28 18 29 30 1.3974 1.3934 1.2462 1.2392 1.3776 1.3948 1.4564 1.3785 1.3949 1.0865 1.3948 1.0855 1.454 1.395 1.3951 1.5238 1.3947 1.0861 1.0861 1.3948 1.087 1.3948 1.0867 1.0926 1.0933 1.0943 1.3947 1.0861 1.3951 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 1 1 4 4 4 10 5 5 11 12 12 13 2 2 4 6 6 11 7 7 10 1 1 3 8 8 16 8 8 17 9 9 9 25 25 26 13 13 18 14 14 18 16 16 17 1 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 12 6 9 9 4 7 7 10 19 19 11 20 20 13 14 14 4 15 15 11 21 21 10 22 22 3 8 8 16 23 23 17 24 24 25 26 27 26 27 27 18 28 28 18 29 29 17 30 30 114.1673 118.7667 122.1107 119.1225 119.6486 117.8739 122.4774 120.0032 121.7153 118.2761 118.748 121.2831 119.9689 120.0003 120.0101 119.9896 121.3805 118.4171 120.2025 119.9995 120.0214 119.9788 120.0051 119.9981 119.9968 124.557 111.052 124.3895 120.0055 120.9269 119.0674 119.9992 121.6653 118.3305 109.616 110.8353 108.982 110.4605 109.489 107.4114 120.003 120.0075 119.9895 119.999 120.0216 119.9792 120.0036 120.0055 119.9908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 12 12 5 5 6 6 9 9 5 5 9 9 5 5 6 6 1 1 4 4 4 4 19 19 5 5 20 20 13 13 14 14 12 12 14 14 12 12 13 13 2 2 2 4 4 4 6 6 21 21 8 8 23 23 8 8 24 24 13 13 28 28 14 14 29 29 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 5 5 12 12 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 7 3 8 1 7 1 7 10 19 10 19 2 15 2 15 11 20 11 20 11 21 11 21 10 22 10 22 1 3 1 3 16 23 16 23 17 24 17 24 25 26 27 25 26 27 7 22 7 22 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 30 -89.941 90.0044 0.438 -179.9982 179.937 -0.0057 -0.0069 -179.9496 -0.0113 179.1292 179.9342 -0.9252 -30.0947 149.941 149.9616 -30.0027 -179.9237 0.105 0.02 -179.9513 0.0138 179.8113 -179.1561 0.6414 -0.0172 -179.9515 179.9545 0.0202 -149.5746 29.9902 30.4095 -150.0257 179.9891 0.186 0.005 -179.798 -179.9876 0.8317 -0.0035 -179.1842 -90.9548 146.8572 28.8562 89.0105 -33.1775 -151.1785 0.0007 179.935 -179.7969 0.1374 -0.0074 -179.9559 179.7993 -0.1493 0.0045 -179.8171 179.2123 -0.6093 0.0083 179.971 179.9569 -0.0805 -0.0069 -179.9695 179.8148 -0.1478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 180 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7883 LenP2D= 25967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.16D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00384 0.00658 0.00885 0.01891 0.01982 0.02082 0.02125 0.02152 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.02163 0.02187 0.02249 0.02261 0.02352 0.03764 0.05277 0.06876 0.06991 0.07548 0.14151 0.15381 0.15985 0.15998 0.16000 0.16001 0.16001 0.16005 0.16007 0.16015 0.16047 0.16169 0.21924 0.21973 0.21998 0.22388 0.22796 0.23738 0.23921 0.24644 0.24990 0.25050 0.25232 0.25825 0.28217 0.30008 0.33892 0.34348 0.34478 0.35166 0.35207 0.35251 0.35265 0.35266 0.35274 0.35277 0.35318 0.35473 0.35508 0.38664 0.39830 0.42150 0.42355 0.42714 0.43692 0.45399 0.45793 0.46368 0.46477 0.46492 0.46517 0.46672 0.47578 0.50609 0.57591 0.83862 0.86625 RFO step: Lambda=-3.71589303D-08. 1 2 0.00126825 0.00000077 0.00000047 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.67453 2.70715 2.39251 2.35407 2.70191 2.69208 2.84201 2.66344 2.66030 2.06703 2.66400 2.06743 2.80632 2.68234 2.68057 2.88742 2.67286 2.06879 2.06954 2.66276 2.06928 2.66533 2.06528 2.08950 2.08935 2.07916 2.67539 2.06976 2.67465 2.06993 2.07099 2.08375 2.04056 2.14653 2.09513 2.14888 2.01353 2.11905 2.13060 2.07845 2.07412 2.09778 2.06528 2.12009 2.05505 2.13347 2.09464 2.13033 2.08449 2.06827 2.08798 2.09573 2.09947 2.09016 2.09122 2.10177 2.13249 1.93562 2.21287 2.09452 2.07156 2.11708 2.09020 2.08120 2.11174 1.94885 1.94183 1.88849 1.88121 1.90046 1.90228 2.09393 2.09373 2.09552 2.09770 2.09186 2.09362 2.09537 2.09397 2.09384 -1.11403 2.08997 -0.23218 2.97641 -3.09810 -0.02259 -0.00385 3.07166 0.01356 -3.13390 -3.08216 0.05357 -0.01944 3.13703 3.07338 -0.05333 3.09388 -0.05632 0.01353 -3.13667 0.00459 -3.14058 -3.13116 0.00686 0.00547 3.13741 -3.12723 0.00471 3.01296 -0.05782 -0.13701 3.07539 3.13721 0.00170 0.00380 -3.13171 -3.13669 -0.00465 -0.00366 3.12838 -2.06478 2.11571 0.02646 1.06233 -1.04037 -3.12961 -0.01437 3.13694 3.13081 -0.00107 -0.00094 -3.14040 3.13441 -0.00505 0.00068 3.13774 -3.13119 0.00588 -0.00205 -3.14035 3.13740 -0.00089 0.00218 3.14048 -3.13488 0.00342 -0.00001 -0.00009 0.00006 0.00005 0.00002 0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00009 0.00004 0.00003 -0.00002 0.00002 -0.00005 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00003 -0.00006 0.00001 0.00005 0.00002 0.00000 0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00005 0.00006 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00008 0.00000 0.00003 -0.00002 -0.00009 0.00006 0.00003 -0.00001 0.00004 -0.00003 -0.00002 0.00006 -0.00004 0.00005 -0.00002 -0.00003 0.00005 -0.00006 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00006 0.00006 -0.00001 0.00002 0.00010 -0.00013 0.00002 0.00005 -0.00007 0.00025 -0.00015 -0.00012 -0.00003 0.00008 -0.00003 0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00003 -0.00003 0.00000 0.00004 0.00003 0.00002 -0.00012 0.00000 -0.00004 -0.00003 0.00002 0.00003 0.00001 0.00002 -0.00005 -0.00004 0.00027 0.00016 0.00033 0.00023 0.00003 0.00005 0.00003 0.00005 0.00001 0.00005 0.00000 0.00003 -0.00001 0.00003 -0.00003 0.00002 -0.00106 -0.00094 -0.00121 -0.00108 -0.00012 -0.00011 0.00002 0.00003 0.00018 0.00021 0.00003 0.00006 -0.00044 -0.00047 -0.00027 -0.00033 -0.00036 -0.00016 -0.00001 -0.00006 -0.00005 -0.00009 -0.00006 -0.00009 -0.00007 -0.00009 -0.00005 -0.00006 -0.00008 -0.00008 0.00004 0.00007 0.00007 0.00009 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00013 0.00005 0.00005 0.00005 0.00002 -0.00008 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00004 -0.00008 0.00006 0.00002 0.00001 -0.00007 0.00006 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00011 0.00009 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00006 -0.00001 -0.00005 -0.00002 -0.00001 0.00003 -0.00001 -0.00005 0.00006 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00045 -0.00043 -0.00002 -0.00002 0.00005 0.00004 0.00009 0.00007 -0.00001 0.00003 -0.00004 0.00000 0.00030 0.00023 0.00033 0.00027 -0.00006 -0.00008 -0.00004 -0.00006 -0.00002 -0.00001 -0.00006 -0.00005 0.00001 -0.00001 0.00003 0.00001 -0.00017 -0.00017 -0.00015 -0.00015 0.00003 0.00002 0.00001 0.00000 -0.00004 -0.00012 -0.00002 -0.00010 -0.00057 -0.00057 -0.00058 -0.00050 -0.00050 -0.00051 0.00002 0.00004 0.00001 0.00003 0.00001 0.00003 0.00002 0.00004 0.00001 0.00002 0.00009 0.00010 -0.00002 -0.00001 -0.00004 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00023 0.00009 0.00007 0.00003 0.00004 -0.00013 -0.00005 0.00000 0.00000 0.00002 0.00000 0.00004 -0.00006 0.00002 0.00006 0.00000 0.00000 0.00001 0.00005 0.00000 0.00000 0.00000 -0.00004 0.00005 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00007 -0.00004 0.00003 0.00001 -0.00017 0.00012 0.00005 0.00000 -0.00003 0.00003 -0.00003 0.00005 -0.00002 0.00005 -0.00004 -0.00001 0.00007 -0.00017 0.00010 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00005 -0.00006 0.00001 0.00009 -0.00010 0.00001 0.00001 -0.00001 0.00026 -0.00013 -0.00012 -0.00005 0.00007 -0.00003 0.00001 -0.00006 0.00005 0.00001 -0.00004 0.00003 -0.00003 0.00001 0.00002 -0.00042 -0.00041 -0.00014 -0.00002 0.00001 0.00001 0.00011 0.00010 0.00000 0.00006 -0.00009 -0.00004 0.00057 0.00039 0.00067 0.00049 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00004 -0.00006 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00123 -0.00110 -0.00136 -0.00123 -0.00009 -0.00009 0.00004 0.00003 0.00014 0.00009 0.00001 -0.00004 -0.00101 -0.00104 -0.00084 -0.00083 -0.00086 -0.00067 0.00000 -0.00001 -0.00004 -0.00006 -0.00005 -0.00006 -0.00005 -0.00006 -0.00004 -0.00003 0.00002 0.00002 0.00003 0.00006 0.00003 0.00006 0.00002 -0.00001 0.00002 -0.00002 2.67454 2.70692 2.39260 2.35414 2.70194 2.69212 2.84188 2.66339 2.66030 2.06703 2.66402 2.06743 2.80636 2.68228 2.68060 2.88748 2.67286 2.06879 2.06955 2.66282 2.06928 2.66533 2.06529 2.08946 2.08940 2.07916 2.67538 2.06976 2.67466 2.06994 2.07100 2.08368 2.04052 2.14656 2.09514 2.14870 2.01365 2.11910 2.13060 2.07842 2.07415 2.09775 2.06533 2.12007 2.05510 2.13343 2.09463 2.13040 2.08432 2.06837 2.08798 2.09573 2.09947 2.09018 2.09119 2.10178 2.13248 1.93567 2.21281 2.09453 2.07165 2.11699 2.09021 2.08121 2.11173 1.94911 1.94171 1.88836 1.88116 1.90053 1.90224 2.09394 2.09367 2.09557 2.09771 2.09182 2.09365 2.09534 2.09398 2.09386 -1.11445 2.08956 -0.23232 2.97639 -3.09809 -0.02258 -0.00375 3.07176 0.01356 -3.13384 -3.08225 0.05353 -0.01887 3.13742 3.07405 -0.05284 3.09386 -0.05635 0.01352 -3.13668 0.00458 -3.14054 -3.13122 0.00684 0.00548 3.13744 -3.12723 0.00473 3.01174 -0.05892 -0.13836 3.07416 3.13712 0.00161 0.00384 -3.13168 -3.13655 -0.00456 -0.00365 3.12834 -2.06579 2.11467 0.02562 1.06150 -1.04123 -3.13028 -0.01436 3.13692 3.13077 -0.00113 -0.00099 -3.14045 3.13436 -0.00510 0.00064 3.13771 -3.13118 0.00590 -0.00202 -3.14029 3.13744 -0.00083 0.00220 3.14047 -3.13487 0.00340 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000012 0.006181 0.001268 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.181264e-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 R30 R31 1 1 2 3 4 4 4 5 6 6 7 7 8 8 8 9 10 10 11 13 13 14 14 15 15 15 16 16 17 17 18 5 12 9 12 5 6 9 7 10 19 11 20 12 13 14 15 11 21 22 16 23 17 24 25 26 27 18 28 18 29 30 1.4153 1.4326 1.2661 1.2457 1.4298 1.4246 1.5039 1.4094 1.4078 1.0938 1.4097 1.094 1.485 1.4194 1.4185 1.528 1.4144 1.0948 1.0952 1.4091 1.095 1.4104 1.0929 1.1057 1.1056 1.1002 1.4158 1.0953 1.4154 1.0954 1.0959 -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|-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 5 5 5 6 1 1 4 4 4 10 5 5 11 12 12 13 2 2 4 6 6 11 7 7 10 1 1 3 8 8 16 8 8 17 9 9 9 25 25 26 13 13 18 14 14 18 16 16 17 1 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 12 6 9 9 4 7 7 10 19 19 11 20 20 13 14 14 4 15 15 11 21 21 10 22 22 3 8 8 16 23 23 17 24 24 25 26 27 26 27 27 18 28 28 18 29 29 17 30 30 119.3899 116.9154 122.987 120.0421 123.1215 115.3666 121.4129 122.0742 119.0867 118.8383 120.1939 118.3318 121.4724 117.7459 122.2385 120.0138 122.0588 119.4324 118.5034 119.6324 120.0766 120.2907 119.7575 119.8179 120.4223 122.1825 110.9027 126.7878 120.0073 118.6919 121.2999 119.7598 119.2442 120.9937 111.6609 111.2588 108.2023 107.7854 108.8884 108.9924 119.9736 119.9617 120.0646 120.1892 119.8549 119.9555 120.0558 119.9759 119.968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 12 12 5 5 6 6 9 9 5 5 9 9 5 5 6 6 1 1 4 4 4 4 19 19 5 5 20 20 13 13 14 14 12 12 14 14 12 12 13 13 2 2 2 4 4 4 6 6 21 21 8 8 23 23 8 8 24 24 13 13 28 28 14 14 29 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 5 5 12 12 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 4 7 3 8 1 7 1 7 10 19 10 19 2 15 2 15 11 20 11 20 11 21 11 21 10 22 10 22 1 3 1 3 16 23 16 23 17 24 17 24 25 26 27 25 26 27 7 22 7 22 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 -63.8293 119.7465 -13.3031 170.5356 -177.5081 -1.2943 -0.2208 175.9929 0.7768 -179.5592 -176.5947 3.0693 -1.114 179.7386 176.0917 -3.0558 177.2663 -3.227 0.7754 -179.7179 0.2628 -179.9421 -179.402 0.393 0.3136 179.7605 -179.1773 0.2696 172.63 -3.3128 -7.8501 176.2071 179.7488 0.0974 0.2177 -179.4337 -179.7191 -0.2664 -0.2098 179.2429 -118.3031 121.221 1.5162 60.8673 -59.6086 -179.3134 -0.8232 179.7333 179.3822 -0.0613 -0.0539 -179.9314 179.5882 -0.2893 0.0387 179.7795 -179.4042 0.3367 -0.1173 -179.9286 179.76 -0.0512 0.1251 179.9364 -179.6155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 AuxInfo=1/0/N:15,18,16,17,10,11,13,14,6,7,9,8,4,5,12,2,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:30OO1O1C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;s1s4;s4;s5;;s2s4;s6;s7s10;s1s3s8;s8;s8;s9;s13;s14;s16s17;s6;s7;s10;s11;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.684037 0.000000 2.331521 3.877467 0.000000 2.398962 2.358861 3.295989 0.000000 1.397373 2.897780 2.680475 1.377611 0.000000 3.667066 3.551377 4.283315 1.394775 2.385916 0.000000 2.377833 4.257448 3.288144 2.416096 1.378501 2.789689 0.000000 2.347586 3.883427 2.384398 4.435262 3.621558 5.744689 4.407263 0.000000 2.843069 1.246222 3.642325 1.456365 2.480270 2.458369 3.755871 4.382881 0.000000 4.152537 4.734731 4.696984 2.415996 2.755277 1.394932 2.415865 6.288288 3.741362 0.000000 3.653321 5.017324 4.277150 2.789738 2.386475 2.415906 1.394805 5.723075 4.245989 1.394724 0.000000 1.393356 3.287216 1.239234 3.172547 2.342720 4.398312 3.150445 1.454028 3.406448 4.890305 4.382347 0.000000 3.590700 4.553556 2.914817 5.358853 4.754200 6.646159 5.601130 1.395013 5.064109 7.295585 6.842931 2.467521 0.000000 2.734111 4.410042 3.574593 5.075818 4.107157 6.391849 4.744630 1.395067 5.098191 6.839308 6.132207 2.467689 2.416153 0.000000 4.267703 2.383821 4.494888 2.583778 3.806505 2.976559 4.957467 5.509836 1.523837 4.347617 5.172895 4.559117 5.911817 6.393066 0.000000 4.715630 5.545656 4.289121 6.622059 5.986556 7.949257 6.812110 2.416128 6.233749 8.610247 8.108201 3.746529 1.394815 2.789850 7.074621 0.000000 4.101131 5.428386 4.762089 6.395145 5.486804 7.737866 6.127297 2.416088 6.261417 8.227196 7.518061 3.746588 2.789740 1.394802 7.481375 2.416016 0.000000 4.919386 5.926197 5.048426 7.066935 6.292078 8.428634 7.034981 2.789830 6.755652 9.020367 8.401860 4.243858 2.415793 2.416082 7.781992 1.394660 1.395064 0.000000 4.565802 3.858637 5.070221 2.172388 3.384650 1.086522 3.875791 6.542121 2.697338 2.135960 3.388550 5.238827 7.331932 7.245292 2.671323 8.625811 8.552254 9.170375 0.000000 2.613643 4.947871 3.477478 3.400017 2.152363 3.875208 1.085519 4.284178 4.631810 3.399326 2.153252 3.236033 5.532500 4.425562 5.907859 6.640080 5.750475 6.732109 4.961268 0.000000 5.238634 5.666940 5.666832 3.400362 3.841386 2.154416 3.399958 7.357962 4.611262 1.086112 2.153776 5.946347 8.335667 7.920736 4.981850 9.665342 9.309852 10.100193 2.453125 4.296006 0.000000 4.529047 6.084128 5.039957 3.875850 3.373934 3.400151 2.154054 6.485295 5.332089 2.153967 1.086113 5.193813 7.621680 6.813511 6.228031 8.858893 8.173991 9.101810 4.280727 2.480079 2.480436 0.000000 3.961696 4.651895 2.698359 5.324555 4.904550 6.517400 5.777668 2.164760 4.970022 7.214803 6.892405 2.700522 1.086970 3.407388 5.576227 2.144806 3.876603 3.394441 7.115719 5.836058 8.202576 7.692745 0.000000 2.470824 4.419376 3.874359 4.822590 3.733009 6.063834 4.201053 2.172323 5.052703 6.381485 5.582368 2.713493 3.411906 1.086747 6.476017 3.876207 2.136622 3.389365 6.974299 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4.750218 6.090860 5.692734 7.061496 6.102802 8.379391 6.645254 3.400426 6.979591 8.805551 8.031835 4.619849 3.875769 2.154234 8.269781 3.400002 1.086032 2.154020 9.215132 6.183325 9.878653 8.626766 4.962623 2.453970 8.983364 8.780618 8.163497 4.296810 0.000000 5.973708 6.865347 6.115855 8.120090 7.355661 9.490046 8.087248 3.875843 7.754956 10.092465 9.461966 5.329870 3.399989 3.400156 8.748107 2.153920 2.154127 1.086013 10.216817 7.747658 11.174067 10.145264 4.288731 4.281501 9.588948 9.186456 8.362886 2.480637 2.480595 0.000000 0.8854555 0.2539754 0.2236994 -9.97773 -9.92590 -9.92473 -9.92432 -9.92087 -9.92060 -9.91935 -9.91208 -9.91189 -9.91087 -9.90940 -9.90881 -9.89452 -1.03563 -0.96012 -0.95007 -0.81260 -0.79666 -0.72485 -0.72118 -0.69391 -0.68785 -0.66999 -0.61724 -0.59209 -0.56824 -0.55573 -0.53911 -0.50352 -0.49045 -0.46229 -0.44340 -0.43883 -0.42659 -0.41629 -0.41099 -0.40728 -0.40319 -0.39913 -0.38766 -0.37929 -0.36994 -0.36565 -0.35083 -0.33769 -0.33531 -0.33147 -0.32965 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3.923367 3.447476 7.455957 5.987021 8.596893 8.018982 0.000000 2.389337 3.729845 4.005299 4.527739 3.663677 5.830253 4.438772 2.172855 4.531065 6.356919 5.761014 2.761230 3.442748 1.092902 5.958050 3.926446 2.184328 3.446084 6.628517 4.262280 7.429331 6.505014 4.332460 0.000000 5.030032 3.144985 5.424176 2.919401 4.280895 2.914085 5.264222 6.418237 2.191911 4.227997 5.246691 5.442879 7.324750 6.783947 1.105716 8.416915 7.951849 8.698826 2.309220 6.273093 4.685356 6.257243 7.338167 6.363319 0.000000 5.016494 3.156410 4.632644 2.904250 4.265315 2.932285 5.274268 6.173121 2.186812 4.264148 5.278835 5.050233 6.838955 6.894528 1.105638 8.047383 8.094665 8.612350 2.335096 6.279119 4.733126 6.297801 6.592267 6.701070 1.786586 0.000000 5.063648 2.494603 4.900515 3.508032 4.718182 4.030394 5.965941 5.777315 2.143701 5.437525 6.268789 5.017775 6.407890 6.293395 1.100242 7.410043 7.311300 7.818966 3.617755 6.867795 6.052304 7.346485 6.344359 6.144259 1.794659 1.795759 0.000000 5.829003 6.096516 4.978097 7.679496 7.092704 9.050026 8.013811 3.442567 7.190173 9.793573 9.330036 4.659746 2.174081 3.928952 8.312180 1.095269 3.445063 2.181202 9.658952 7.816067 10.856095 10.101816 2.524993 5.021700 9.205337 8.702038 8.069572 0.000000 4.808745 5.634917 5.847448 6.947770 6.152135 8.294386 6.900307 3.439928 6.684097 8.874170 8.249342 4.712857 3.923958 2.174233 7.983597 3.444465 1.095362 2.179750 9.027005 6.577490 9.947030 8.936391 5.018703 2.518533 8.440352 8.779720 7.907921 4.349295 0.000000 6.101555 6.584686 6.207054 8.213850 7.500071 9.628104 8.356154 3.922185 7.760743 10.317079 9.742852 5.406348 3.438476 3.441272 8.972182 2.180790 2.180350 1.095923 10.301081 8.042318 11.410723 10.471849 4.355686 4.352376 9.660589 9.615131 8.728754 2.512023 2.509739 0.000000 0.9007606 0.2418743 0.2155100 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= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7832 LenP2D= 25745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.53D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 199 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -803.071592480191 -803.175409508108 -0.103817027918 -803.257538659120 -0.082129151012 -802.774135953103 0.483402706017 -803.379945779496 -0.605809826393 -803.413244923710 -0.033299144214 -803.418350239088 -0.005105315378 -803.418848114382 -0.000497875294 -803.418874956472 -0.000026842090 -803.418878991739 -0.000004035267 -803.418919267304 -0.000040275565 -803.418919415610 -0.000000148306 -803.418919421674 -0.000000006065 -803.418919520110 -0.000000098436 -803.418919540435 -0.000000020325 -803.418919540921 -0.000000000486 -803.418919540932 -0.000000000012 -803.418919540943 -0.000000000011 -803.418919541 18 8.006605922370e+02 -4.324825312422e+03 1.495699905070e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078279. IVT= 146314 IEndB= 146314 NGot= 4160749568 MDV= 3941978750 LenX= 3941978750 LenY= 3941936693 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.91817472e-01 4.23237945e-01 -2.86001379e-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 8 8 8 6 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 1 -0.007396901 0.005908107 0.005637747 -0.023000871 -0.006050605 0.017668500 0.014182829 -0.002612455 -0.015773142 0.017000941 -0.015660787 -0.004652136 -0.010993972 0.012118622 0.008690170 0.015643528 0.003110465 -0.003708090 0.003820473 0.018044528 -0.000565070 0.000940589 0.001315204 0.006462732 -0.001819311 -0.024909648 -0.005231208 0.013008167 -0.001053509 -0.001036013 0.004595793 0.011392878 -0.000602336 -0.011268803 -0.001975089 -0.004265113 -0.003394873 -0.007343949 -0.014147359 -0.002838058 0.008258752 0.015256428 -0.001606875 0.008259674 -0.007038798 -0.004322015 -0.005604377 -0.007343252 -0.002948823 0.005332276 0.007734568 -0.012667212 -0.001080056 0.003612404 0.000368071 -0.006406183 -0.000470113 -0.005874519 0.002651964 0.000130874 0.006024501 0.000720579 -0.000991031 0.001990654 0.005808793 -0.000845834 0.005262287 -0.000601374 -0.003876819 0.006542448 0.000285996 0.001055090 0.006866918 -0.004965463 0.002499718 0.007067116 0.000331253 -0.004957955 -0.003190857 -0.003881886 0.003820244 -0.003374104 -0.003564638 -0.003803322 -0.002063998 0.002931224 0.005164766 -0.006553122 -0.000760299 0.001574348 0.024909648 0.008003222 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -803.440470878944 -803.440486885634 -0.000016006691 -803.440486758910 0.000000126724 -803.440486966313 -0.000000207403 -803.440486996778 -0.000000030465 -803.440487005225 -0.000000008447 -803.440487005349 -0.000000000124 -803.440487005351 -0.000000000003 -803.440487005381 -0.000000000029 -803.440487005 9 7.994909671738e+02 -4.293033320709e+03 1.480680600136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078279. IVT= 146314 IEndB= 146314 NGot= 4160749568 MDV= 3941978750 LenX= 3941978750 LenY= 3941936693 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 V V V V V -18.808828 -18.759408 -18.755244 -10.032009 -9.995655 -9.985474 -9.935396 -9.929476 -9.928834 -9.925233 -9.923344 -9.923002 -9.917119 -9.913653 -9.913507 -9.912936 -9.912913 -9.900884 -1.011203 -0.950445 -0.939538 -0.797440 -0.784617 -0.715634 -0.710392 -0.686429 -0.680922 -0.667763 -0.609830 -0.582455 -0.560619 -0.549171 -0.530760 -0.498050 -0.481299 -0.458084 -0.439371 -0.431269 -0.417606 -0.411948 -0.407122 -0.402092 -0.396658 -0.391632 -0.384478 -0.379397 -0.362338 -0.360400 -0.350663 -0.336828 -0.335684 -0.326107 -0.321675 -0.315916 -0.313148 -0.304678 -0.271947 -0.246862 -0.238061 -0.232848 -0.232577 -0.224863 -0.201580 -0.101725 -0.083079 -0.052314 -0.042261 -0.014293 0.006704 0.060853 0.085007 0.094047 0.100890 0.107677 0.114389 0.120266 0.126120 0.128176 0.132954 0.134461 0.139669 0.155263 0.161660 0.169085 0.172169 0.182008 0.192961 0.197496 0.208052 0.217559 0.224709 0.229695 0.246455 0.247722 0.253436 0.265020 0.267266 0.273481 0.275780 0.281796 0.296469 0.311098 0.313835 0.322520 0.326843 0.332450 0.335323 0.337675 0.346532 0.353317 0.357004 0.362152 0.368063 0.375472 0.388204 0.390024 0.393604 0.396709 0.400130 0.402594 0.406965 0.413202 0.420126 0.428368 0.440448 0.445423 0.457462 0.461880 0.462652 0.483758 0.495161 0.502738 0.523454 0.532602 0.540821 0.579166 0.589476 0.603967 0.607720 0.617387 0.625766 0.645296 0.648881 0.663804 0.673488 0.687323 0.708603 0.717053 0.743650 0.765589 0.788428 0.800445 0.849686 0.866906 0.880527 0.888849 0.903622 0.911599 0.923832 0.938761 0.952764 0.960019 0.967659 0.991291 1.003545 1.029279 1.046639 1.067688 1.079734 1.099126 1.103865 1.128776 1.147451 1.166524 1.177859 1.204152 1.241360 1.258848 1.287363 1.342421 1.365327 1.453369 1.487997 1.680147 1.741808 1.838234 22.260362 22.313640 22.480840 22.500671 22.549361 22.554468 22.564427 22.587198 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13232 0.85933 0.94070 0.91695 0.99539 1.26423 1.18052 0.20678 0.43846 0.38715 1.13254 0.85912 0.97580 0.87834 1.06293 1.35059 0.94956 0.21251 0.44507 0.35472 1.13253 0.85913 0.97646 0.85855 1.27053 1.04289 1.06452 0.39291 0.36683 0.24483 1.17434 0.81386 0.75068 0.46847 0.91170 0.89585 0.80192 -0.18707 -0.05673 0.22837 1.17446 0.81384 0.77361 0.33510 0.75260 0.96199 0.80526 -0.04707 -0.04657 0.17482 1.17440 0.81397 0.75382 0.58186 0.91685 0.94618 0.74373 0.06469 0.08373 0.24609 1.17437 0.81406 0.75394 0.54764 0.92851 0.92651 0.76884 0.07240 0.13803 0.24106 1.17433 0.81392 0.75567 0.45556 0.88300 0.81251 0.92017 -0.08999 0.19307 -0.20192 1.17465 0.81378 0.79318 0.33934 0.85921 0.92147 0.66948 0.04367 0.06037 0.16305 1.17439 0.81413 0.75292 0.54030 0.94133 0.90953 0.76262 0.14694 -0.02034 0.24033 1.17444 0.81413 0.75959 0.52629 0.91690 0.94212 0.73713 -0.00720 0.10484 0.23379 1.17467 0.81374 0.80923 0.25985 0.88751 0.72618 0.81104 0.10657 0.14607 0.10797 1.17441 0.81402 0.75603 0.55918 0.91659 0.74786 0.93893 0.03543 0.21265 0.19008 1.17441 0.81399 0.75658 0.56610 0.93881 0.74869 0.91502 0.08360 0.21796 0.12125 1.17419 0.81425 0.72565 0.72320 0.92489 0.89200 0.92105 0.21996 0.20060 0.20269 1.17441 0.81415 0.75539 0.52529 0.92508 0.76985 0.91266 0.06350 0.23600 0.04611 1.17441 0.81414 0.75547 0.52009 0.91079 0.76837 0.92752 -0.02834 0.23069 0.14730 1.17445 0.81415 0.75973 0.52804 0.93717 0.75069 0.90395 0.14025 0.21697 -0.00133 0.51744 0.23609 0.51072 0.23020 0.51507 0.25050 0.51475 0.24793 0.51101 0.22085 0.51213 0.21702 0.50516 0.25905 0.50458 0.25407 0.50560 0.23080 0.51545 0.25233 0.51548 0.25429 0.51552 0.25310 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 O O O C 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 H -0.321828 -0.221175 -0.209183 0.198599 0.301963 -0.325330 -0.365359 0.283670 0.161802 -0.262156 -0.202017 0.157158 -0.345168 -0.336418 -0.798502 -0.222442 -0.220428 -0.224063 0.246474 0.259078 0.234436 0.237325 0.268140 0.270853 0.235793 0.241352 0.263592 0.232218 0.230232 0.231382 0.00000 7.72970983e-01 3.84728889e-01 5.33634221e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9647 0.9779 1.3564 2.5799 -72.6724 -98.1849 -106.2954 -1.3509 -0.9055 2.1693 19.7119 -5.8007 -13.9112 -1.3509 -0.9055 2.1693 -1.7036 18.5094 44.7747 46.4037 -8.0536 6.5981 -24.3714 -0.7204 6.1702 -9.0131 -4492.5784 -1106.9972 -501.4702 52.7250 -11.6885 -12.2756 -13.9264 28.0441 0.6896 -1044.6166 -936.4468 -292.7806 23.7910 11.0860 -28.2001 0 -803.440487 4.892E-9 2.599E-5 14.6552893,-4.3126817,-10.3426077,-1.0043828,-0.6732228,1.6128142 C01[X(C15H12O3)] 0.772971 0.3847289 0.5336342 @ -0.000037367 -0.000048360 -0.000066521 -0.000056646 -0.000025411 -0.000002278 0.000015340 -0.000011045 -0.000045374 -0.000039440 -0.000069837 0.000002905 -0.000003490 0.000058074 0.000002588 0.000024366 0.000020142 -0.000002034 -0.000012093 -0.000009726 0.000003104 -0.000025346 -0.000006222 -0.000024161 0.000078056 0.000072566 -0.000005528 -0.000001842 -0.000000305 0.000004391 0.000005451 -0.000003718 0.000001731 0.000052861 0.000047178 0.000117777 0.000033869 0.000006752 0.000003654 -0.000008282 -0.000002919 0.000015738 -0.000003957 -0.000011451 0.000012113 -0.000021048 -0.000000139 0.000015924 0.000003163 -0.000007613 -0.000001814 -0.000004080 -0.000005477 -0.000009291 -0.000005682 -0.000000202 -0.000002672 -0.000001307 0.000002167 0.000003296 -0.000000555 0.000004805 0.000002217 -0.000003497 0.000005533 0.000006830 -0.000005364 0.000001416 -0.000001770 0.000001331 -0.000006631 -0.000000100 0.000005776 -0.000007688 -0.000012857 0.000008546 0.000004751 -0.000011759 -0.000003053 0.000005346 -0.000003471 0.000003546 -0.000001574 -0.000006206 0.000001434 -0.000004263 0.000003407 -0.000000689 -0.000006148 0.000000161 228.1586999999999 AuxInfo=1/0/N:15,18,16,17,10,11,13,14,6,7,9,8,4,5,12,2,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:30OO1O1C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;s1s4;s4;s5;;s2s4;s6;s7s10;s1s3s8;s8;s8;s9;s13;s14;s16s17;s6;s7;s10;s11;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000077627 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:15,18,16,17,10,11,13,14,6,7,9,8,4,5,12,2,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:30OO1O1C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;s1s4;s4;s5;;s2s4;s6;s7s10;s1s3s8;s8;s8;s9;s13;s14;s16s17;s6;s7;s10;s11;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28767.inp" -scrdir="/scratch/" chk=000077627-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000077627 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 16 16 16 12 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 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 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 (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| 0.000113 0.000029 0.011930 0.003779 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.886811e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1209.4212656102 204 480 204 63 63 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 30 30 30 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 0 228.1586999999999 AuxInfo=1/0/N:15,18,16,17,10,11,13,14,6,7,9,8,4,5,12,2,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:30OO1O1C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;s1s4;s4;s5;;s2s4;s6;s7s10;s1s3s8;s8;s8;s9;s13;s14;s16s17;s6;s7;s10;s11;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.772839 0.000000 2.346281 2.993043 0.000000 2.501764 2.426112 3.227374 0.000000 1.415303 2.957168 2.808787 1.429790 0.000000 3.760096 3.695880 4.378099 1.424590 2.432658 0.000000 2.387203 4.362195 3.762368 2.476176 1.409433 2.810211 0.000000 2.403255 3.362809 2.443943 4.462753 3.725544 5.847340 4.689865 0.000000 3.022911 1.266061 3.305348 1.503928 2.578286 2.537018 3.868470 4.284318 0.000000 4.232092 4.897417 5.045443 2.478142 2.820612 1.407772 2.442789 6.511234 3.843751 0.000000 3.695578 5.165219 4.792333 2.863681 2.443845 2.439551 1.409727 6.022047 4.365845 1.414419 0.000000 1.432563 2.692262 1.245718 3.175078 2.458723 4.499234 3.488180 1.485043 3.255886 5.140431 4.730006 0.000000 3.709882 4.225332 2.904124 5.547050 4.929232 6.907138 5.880438 1.419434 5.209012 7.620266 7.175386 2.486530 0.000000 2.761780 3.846898 3.708120 4.971283 4.153184 6.347295 5.017938 1.418499 4.813048 6.953319 6.381927 2.542622 2.457893 0.000000 4.545422 2.416352 4.550795 2.605695 3.940979 2.949121 5.079488 5.681731 1.527956 4.354049 5.249748 4.699686 6.460028 6.221395 0.000000 4.849712 5.275405 4.311733 6.805289 6.162479 8.196765 7.086378 2.449655 6.374894 8.918142 8.426914 3.788222 1.409073 2.833688 7.584140 0.000000 4.170417 4.977565 4.887837 6.345802 5.562545 7.732183 6.390496 2.446960 6.056182 8.357083 7.764270 3.824337 2.828610 1.410433 7.382353 2.452510 0.000000 5.034368 5.595463 5.131489 7.147496 6.427811 8.559115 7.305150 2.826262 6.740586 9.244060 8.685515 4.310500 2.446052 2.449540 7.995923 1.415757 1.415362 0.000000 4.665283 3.993717 5.049205 2.177370 3.428539 1.093826 3.903959 6.584142 2.731913 2.159570 3.424494 5.269094 7.567484 7.111965 2.526708 8.847303 8.462131 9.245696 0.000000 2.555331 5.015102 4.030599 3.451935 2.155685 3.903881 1.094035 4.605537 4.731771 3.444964 2.189672 3.614331 5.775397 4.823415 6.047153 6.886457 6.111894 7.031145 4.997693 0.000000 5.326634 5.844190 6.043085 3.464340 3.915333 2.173715 3.437160 7.598335 4.709922 1.094753 2.181994 6.212780 8.684839 8.044497 4.952382 9.995865 9.446547 10.337394 2.484042 4.357054 0.000000 4.559514 6.241217 5.664014 3.958819 3.434254 3.435497 2.173028 6.841135 5.460810 2.183731 1.095154 5.601397 7.980533 7.150107 6.313183 9.204479 8.496554 9.434015 4.331596 2.525531 2.521152 0.000000 4.057160 4.387246 2.570302 5.574713 5.074901 6.851611 6.013148 2.169400 5.239332 7.575908 7.211696 2.660138 1.095017 3.440692 6.383472 2.188090 3.923367 3.447475 7.455957 5.987021 8.596893 8.018982 0.000000 2.389337 3.729845 4.005299 4.527739 3.663677 5.830252 4.438771 2.172855 4.531064 6.356919 5.761013 2.761230 3.442748 1.092902 5.958050 3.926447 2.184328 3.446083 6.628517 4.262280 7.429331 6.505014 4.332460 0.000000 5.030032 3.144985 5.424176 2.919401 4.280895 2.914085 5.264221 6.418238 2.191911 4.227997 5.246691 5.442879 7.324751 6.783947 1.105716 8.416914 7.951849 8.698825 2.309220 6.273092 4.685355 6.257243 7.338167 6.363319 0.000000 5.016494 3.156410 4.632644 2.904249 4.265315 2.932285 5.274267 6.173122 2.186812 4.264148 5.278834 5.050233 6.838956 6.894528 1.105637 8.047384 8.094664 8.612350 2.335095 6.279119 4.733125 6.297801 6.592268 6.701070 1.786585 0.000000 5.063648 2.494604 4.900515 3.508031 4.718182 4.030394 5.965940 5.777316 2.143701 5.437525 6.268789 5.017775 6.407891 6.293395 1.100242 7.410044 7.311300 7.818966 3.617754 6.867794 6.052303 7.346484 6.344360 6.144259 1.794658 1.795759 0.000000 5.829004 6.096515 4.978098 7.679495 7.092704 9.050025 8.013811 3.442566 7.190173 9.793574 9.330035 4.659746 2.174080 3.928951 8.312179 1.095268 3.445063 2.181202 9.658951 7.816067 10.856095 10.101815 2.524992 5.021700 9.205336 8.702038 8.069572 0.000000 4.808745 5.634917 5.847449 6.947770 6.152135 8.294386 6.900306 3.439928 6.684097 8.874170 8.249341 4.712857 3.923958 2.174234 7.983597 3.444465 1.095362 2.179750 9.027005 6.577490 9.947030 8.936391 5.018703 2.518533 8.440353 8.779720 7.907921 4.349294 0.000000 6.101555 6.584685 6.207054 8.213850 7.500071 9.628104 8.356154 3.922185 7.760743 10.317079 9.742851 5.406348 3.438476 3.441272 8.972182 2.180790 2.180350 1.095923 10.301080 8.042317 11.410722 10.471849 4.355686 4.352376 9.660589 9.615131 8.728754 2.512023 2.509739 0.000000 C15H12O3 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 0 228.1586999999999 AuxInfo=1/0/N:15,18,16,17,10,11,13,14,6,7,9,8,4,5,12,2,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:30OO1O1C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;s1s4;s4;s5;;s2s4;s6;s7s10;s1s3s8;s8;s8;s9;s13;s14;s16s17;s6;s7;s10;s11;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9007606 0.2418743 0.2155100 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= 8778 NPrTT= 45564 LenC2= 7832 LenP2D= 25745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.53D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -803.108891020029 -802.985952177991 0.122938842038 -803.305857402708 -0.319905224717 -803.356258898253 -0.050401495545 -803.430571751991 -0.074312853737 -803.438406566205 -0.007834814214 -803.440341618317 -0.001935052112 -803.440523134580 -0.000181516263 -803.440561702723 -0.000038568142 -803.440564626106 -0.000002923384 -803.440468303795 0.000096322311 -803.440468535831 -0.000000232036 -803.440468564209 -0.000000028378 -803.440468660799 -0.000000096590 -803.440468674946 -0.000000014147 -803.440468675594 -0.000000000648 -803.440468675654 -0.000000000060 -803.440468675695 -0.000000000041 -803.440468675699 -0.000000000005 -803.440468676 19 7.994910472085e+02 -4.293033420159e+03 1.480680638664e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078615. IVT= 146650 IEndB= 146650 NGot= 4160749568 MDV= 3941978414 LenX= 3941978414 LenY= 3941936357 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 4160749060 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940979. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.55D-15 1.08D-09 XBig12= 5.29D+02 1.09D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.55D-15 1.08D-09 XBig12= 1.62D+02 2.01D+00. 90 vectors produced by pass 2 Test12= 9.55D-15 1.08D-09 XBig12= 5.35D-01 6.79D-02. 90 vectors produced by pass 3 Test12= 9.55D-15 1.08D-09 XBig12= 2.02D-04 1.09D-03. 71 vectors produced by pass 4 Test12= 9.55D-15 1.08D-09 XBig12= 4.30D-08 2.30D-05. 11 vectors produced by pass 5 Test12= 9.55D-15 1.08D-09 XBig12= 4.92D-12 2.07D-07. 3 vectors produced by pass 6 Test12= 9.55D-15 1.08D-09 XBig12= 1.33D-15 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 445 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.417 -16.153 146.855 9.035 9.018 119.150 457.398 -41.125 276.652 33.477 33.817 250.381 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1366.100S 2017-06-17T23:46:13.000+02:00 -18.80883 -18.75941 -18.75524 -10.03201 -9.99565 -9.98548 -9.93540 -9.92948 -9.92884 -9.92523 -9.92334 -9.92300 -9.91712 -9.91365 -9.91351 -9.91293 -9.91291 -9.90088 -1.01120 -0.95044 -0.93954 -0.79744 -0.78461 -0.71563 -0.71039 -0.68643 -0.68092 -0.66776 -0.60983 -0.58245 -0.56062 -0.54917 -0.53076 -0.49805 -0.48130 -0.45808 -0.43937 -0.43127 -0.41761 -0.41195 -0.40712 -0.40209 -0.39666 -0.39163 -0.38448 -0.37940 -0.36234 -0.36040 -0.35066 -0.33683 -0.33568 -0.32611 -0.32167 -0.31592 -0.31315 -0.30468 -0.27195 -0.24686 -0.23806 -0.23285 -0.23258 -0.22486 -0.20158 -0.10173 -0.08308 -0.05232 -0.04226 -0.01429 0.00670 0.06085 0.08501 0.09405 0.10089 0.10768 0.11439 0.12026 0.12612 0.12818 0.13295 0.13446 0.13967 0.15526 0.16166 0.16909 0.17217 0.18201 0.19296 0.19749 0.20806 0.21756 0.22471 0.22969 0.24645 0.24772 0.25344 0.26502 0.26726 0.27348 0.27578 0.28180 0.29647 0.31110 0.31383 0.32252 0.32684 0.33245 0.33532 0.33768 0.34654 0.35332 0.35700 0.36215 0.36806 0.37548 0.38821 0.39002 0.39361 0.39672 0.40014 0.40260 0.40697 0.41320 0.42013 0.42837 0.44045 0.44542 0.45747 0.46188 0.46266 0.48376 0.49516 0.50274 0.52345 0.53259 0.54082 0.57917 0.58948 0.60397 0.60772 0.61739 0.62577 0.64530 0.64889 0.66381 0.67349 0.68732 0.70861 0.71705 0.74365 0.76559 0.78843 0.80044 0.84968 0.86690 0.88053 0.88885 0.90362 0.91160 0.92383 0.93875 0.95276 0.96002 0.96766 0.99129 1.00355 1.02927 1.04664 1.06769 1.07974 1.09913 1.10386 1.12877 1.14745 1.16652 1.17786 1.20416 1.24136 1.25885 1.28737 1.34242 1.36533 1.45337 1.48799 1.68014 1.74180 1.83823 22.26036 22.31364 22.48084 22.50067 22.54936 22.55447 22.56443 22.58720 22.61935 22.65558 22.66423 22.66766 22.67835 22.75972 22.76893 41.53298 41.56476 41.59542 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 O O O C 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 H -0.321851 -0.221187 -0.209186 0.198591 0.301964 -0.325370 -0.365338 0.283721 0.161821 -0.262161 -0.202006 0.157189 -0.345188 -0.336432 -0.798499 -0.222462 -0.220443 -0.224053 0.246495 0.259075 0.234436 0.237321 0.268148 0.270853 0.235791 0.241347 0.263590 0.232223 0.230234 0.231377 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 18 O O O C C C C C C C C C C C C C C C -0.321851 -0.221187 -0.209186 0.198591 0.301964 -0.078874 -0.106264 0.283721 0.161821 -0.027725 0.035315 0.157189 -0.077040 -0.065579 -0.057772 0.009761 0.009791 0.007325 0.00000 7.70899571e-01 -3.93845521e-01 -5.30051539e-01 2.53416919e+02 -1.61530847e+01 1.46855404e+02 9.03466039e+00 9.01783654e+00 1.19150120e+02 -8.4623 -3.0953 -0.0005 -0.0004 -0.0004 4.4865 25.4030 34.1145 47.8200 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.3952 34.0218 47.8119 58.6399 100.9118 128.2618 152.9307 171.0783 175.4736 229.3203 249.7474 290.6329 333.1559 401.5584 402.6758 423.3387 427.4505 431.5763 485.1503 503.3902 573.6370 594.8810 595.9904 614.1704 653.3390 662.1392 693.1964 697.6999 727.2096 759.9486 785.0618 794.7733 823.7931 862.2448 878.9137 943.6342 952.5259 957.0509 984.9828 991.6475 992.9587 993.9391 1007.1932 1023.9992 1029.0726 1034.5416 1064.0417 1085.0087 1121.4216 1172.6456 1173.7746 1176.2201 1187.5957 1236.9638 1260.3758 1272.3959 1314.7711 1369.0792 1380.9293 1391.0997 1428.7816 1438.6193 1449.4922 1465.0307 1466.8967 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