Gaussian 09 GINC-KIMIK2069 CBGUSER 000102844 EM64L-G09RevD.01 30-Jul-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 136.1064 0 1 AuxInfo=1/0/N:9,10,11,5,6,7,3,8,2,4,1/E:(2,3)/CRV:6.3,8.3,10.3,11.1/rA:29O1CCC3CCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s4;s3;s7;s6;s8;s8;s2;s3;s3;s5;s5;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1302.inp" -scrdir="/scratch/" chk=000102844.chk nprocshared=4 mem=3GB #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 000102844 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 4 3 4 5 12 7 13 14 6 15 16 17 9 18 19 8 20 10 11 21 22 23 24 25 26 27 28 29 1.2312 1.5357 1.528 1.5273 1.0973 1.505 1.0976 1.0936 1.5196 1.0954 1.0949 1.0957 1.5179 1.0949 1.095 1.3465 1.0896 1.5057 1.5024 1.0943 1.0951 1.0951 1.0951 1.095 1.0949 1.0954 1.0912 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 3 4 4 5 2 2 2 7 7 13 1 1 2 2 2 2 15 15 16 4 4 4 9 9 18 3 3 8 7 7 10 6 6 6 21 21 22 8 8 8 24 24 25 8 8 8 27 27 28 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 5 12 5 12 12 7 13 14 13 14 14 2 6 6 15 16 17 16 17 17 9 18 19 18 19 19 8 20 20 10 11 11 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 110.6497 111.0565 109.3149 108.9095 108.4461 108.3965 112.15 109.1217 109.8974 107.6925 111.9542 105.7648 121.4192 122.2962 116.2843 110.7219 110.792 111.5314 108.0722 107.4664 108.1133 112.5916 108.2992 108.1241 109.5534 109.4366 108.7539 128.1336 113.9621 117.9015 120.3433 125.3592 114.2941 110.386 111.028 111.0591 108.2004 108.218 107.8369 112.4475 110.2154 110.266 107.6084 107.634 108.5376 109.9163 113.9707 110.0346 106.9825 108.2498 107.4868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 12 12 12 3 3 5 5 12 12 3 3 3 4 4 4 12 12 12 2 2 13 13 14 14 1 1 1 2 2 2 4 4 4 18 18 18 19 19 19 3 3 20 20 7 7 7 11 11 11 7 7 7 10 10 10 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 7 13 14 7 13 14 7 13 14 1 6 1 6 1 6 15 16 17 15 16 17 15 16 17 8 20 8 20 8 20 9 18 19 9 18 19 21 22 23 21 22 23 21 22 23 10 11 10 11 24 25 26 24 25 26 27 28 29 27 28 29 -59.681 -178.9179 65.5321 179.2415 60.0046 -55.5454 59.6853 -59.5516 -175.1016 -59.3819 120.4249 62.9594 -117.2339 -179.2706 0.5362 179.108 -60.9964 59.4885 57.0127 176.9083 -62.6068 -60.7887 59.1069 179.5918 115.3338 -64.0419 -124.5938 56.0304 -8.741 171.8832 -1.5459 119.7469 -122.5719 178.6492 -60.058 57.6232 -179.7337 60.2766 -59.7017 59.6911 -60.2986 179.7232 -59.4609 -179.4506 60.5711 -179.3567 1.3459 -0.0022 -179.2996 0.1529 120.2143 -119.9761 179.5242 -60.4143 59.3953 -123.1105 -3.0393 117.7685 57.5548 177.6259 -61.5662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25936 LenC2= 5040 LenP2D= 17229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.91D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00119 0.00308 0.00399 0.00464 0.00542 0.00575 0.00715 0.01396 0.01682 0.02654 0.02875 0.04046 0.04127 0.04208 0.04900 0.05137 0.05384 0.05520 0.05560 0.05620 0.05695 0.05699 0.06958 0.07017 0.07179 0.07327 0.09213 0.09660 0.13027 0.13254 0.15172 0.15703 0.15860 0.15987 0.16000 0.16001 0.16004 0.16008 0.16016 0.16032 0.16081 0.16098 0.16156 0.16303 0.17480 0.21534 0.21994 0.22814 0.24477 0.24975 0.25090 0.26452 0.28539 0.29320 0.29705 0.30538 0.31244 0.31898 0.32236 0.32888 0.33856 0.33985 0.34093 0.34166 0.34194 0.34209 0.34221 0.34234 0.34237 0.34241 0.34256 0.34260 0.34303 0.34339 0.34502 0.34796 0.34882 0.42010 0.56459 0.84295 RFO step: Lambda=-1.18032650D-08. 1 2 3 0.00193375 0.00000151 0.00000000 0.00000083 0.00000003 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 2.38372 2.95174 2.91298 2.93229 2.09463 2.86542 2.09670 2.08679 2.88441 2.08947 2.08877 2.08720 2.90496 2.10053 2.09879 2.58088 2.08342 2.87510 2.87089 2.08735 2.08506 2.08587 2.08649 2.09448 2.09473 2.09314 2.08075 2.09520 1.91507 1.93681 1.90189 1.90598 1.89755 1.90610 1.97688 1.87618 1.88252 1.90744 1.94863 1.86768 2.10406 2.13238 2.04674 1.95220 1.92495 1.91987 1.88499 1.88561 1.89473 1.99676 1.85715 1.88604 1.93895 1.94459 1.83078 2.22971 2.00406 2.04941 2.10633 2.17453 2.00228 1.93484 1.93175 1.93590 1.89691 1.89486 1.86769 1.95457 1.93783 1.93521 1.88894 1.88572 1.85793 1.92544 1.97526 1.92985 1.87485 1.85989 1.89409 -1.19536 2.97887 0.97037 2.97991 0.87095 -1.13754 0.88044 -1.22852 3.04617 -0.97617 2.16284 1.15029 -1.99388 -3.05464 0.08437 -3.11832 -1.02012 1.06933 1.05160 -3.13339 -1.04394 -1.02134 1.07685 -3.11688 1.94848 -1.19841 -2.24352 0.89278 -0.18075 2.95555 -0.07370 2.07418 -2.25069 3.07052 -1.06479 0.89353 3.11162 1.00531 -1.06507 1.00857 -1.09773 3.11507 -1.02593 -3.13223 1.08057 3.12397 -0.00790 -0.01221 3.13911 -0.01361 2.10014 -2.12139 3.11917 -1.05027 1.01138 -2.27408 -0.17298 1.95616 0.87672 2.97782 -1.17623 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -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 0.00001 -0.00002 -0.00008 0.00006 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00030 -0.00002 0.00001 -0.00019 -0.00001 -0.00009 0.00004 -0.00006 0.00004 -0.00003 -0.00002 0.00003 0.00004 -0.00003 -0.00001 0.00005 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00002 0.00000 0.00008 -0.00006 0.00000 -0.00005 0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00006 -0.00006 -0.00003 0.00010 -0.00018 -0.00012 -0.00015 -0.00013 -0.00007 -0.00010 -0.00001 0.00005 0.00002 0.00151 0.00162 0.00155 0.00166 0.00134 0.00144 -0.00019 -0.00018 -0.00022 -0.00043 -0.00042 -0.00046 -0.00026 -0.00025 -0.00029 -0.00073 -0.00065 -0.00081 -0.00073 -0.00080 -0.00072 -0.00059 -0.00065 -0.00067 -0.00069 -0.00075 -0.00077 0.00066 0.00066 0.00066 0.00069 0.00068 0.00068 0.00079 0.00078 0.00078 0.00015 0.00012 0.00006 0.00004 0.00044 0.00044 0.00046 0.00046 0.00046 0.00048 0.00153 0.00149 0.00159 0.00151 0.00147 0.00157 -0.00001 -0.00012 -0.00001 0.00006 0.00001 0.00007 0.00001 -0.00001 0.00007 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00004 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00014 0.00001 0.00001 -0.00013 0.00003 -0.00006 -0.00005 -0.00002 0.00005 0.00001 0.00002 -0.00001 0.00005 -0.00001 -0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00004 -0.00008 0.00007 -0.00004 0.00003 0.00007 0.00007 -0.00004 -0.00003 -0.00005 0.00008 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00001 -0.00001 -0.00035 -0.00032 -0.00032 -0.00029 -0.00025 -0.00026 -0.00023 -0.00019 -0.00020 0.00068 0.00075 0.00070 0.00077 0.00057 0.00064 -0.00015 -0.00017 -0.00016 -0.00025 -0.00026 -0.00025 -0.00018 -0.00019 -0.00018 0.00011 0.00010 0.00005 0.00005 0.00006 0.00005 -0.00051 -0.00065 -0.00058 -0.00058 -0.00072 -0.00065 -0.00009 -0.00009 -0.00010 0.00008 0.00007 0.00006 0.00000 0.00000 -0.00001 -0.00010 -0.00003 -0.00009 -0.00003 0.00030 0.00028 0.00029 0.00024 0.00023 0.00023 -0.00029 -0.00030 -0.00030 -0.00023 -0.00023 -0.00024 0.00000 -0.00014 -0.00009 0.00012 0.00002 0.00004 0.00001 0.00000 0.00005 0.00002 0.00001 0.00001 0.00002 0.00003 -0.00003 0.00003 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00043 -0.00001 0.00001 -0.00032 0.00003 -0.00015 -0.00001 -0.00009 0.00010 -0.00002 0.00000 0.00002 0.00009 -0.00004 -0.00006 0.00004 -0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00002 -0.00007 0.00015 -0.00010 0.00003 0.00002 0.00007 -0.00001 -0.00006 -0.00006 0.00010 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00004 0.00005 -0.00008 -0.00009 -0.00002 0.00009 -0.00053 -0.00044 -0.00047 -0.00042 -0.00032 -0.00035 -0.00024 -0.00014 -0.00017 0.00219 0.00237 0.00225 0.00243 0.00190 0.00208 -0.00035 -0.00035 -0.00038 -0.00067 -0.00068 -0.00071 -0.00043 -0.00044 -0.00047 -0.00063 -0.00055 -0.00076 -0.00068 -0.00075 -0.00067 -0.00110 -0.00130 -0.00124 -0.00128 -0.00148 -0.00142 0.00057 0.00057 0.00055 0.00076 0.00076 0.00074 0.00078 0.00078 0.00076 0.00005 0.00009 -0.00003 0.00001 0.00074 0.00073 0.00075 0.00070 0.00069 0.00071 0.00124 0.00119 0.00129 0.00128 0.00123 0.00133 2.38372 2.95160 2.91289 2.93241 2.09464 2.86546 2.09671 2.08678 2.88446 2.08948 2.08878 2.08722 2.90498 2.10056 2.09876 2.58091 2.08342 2.87511 2.87087 2.08736 2.08506 2.08588 2.08650 2.09447 2.09475 2.09315 2.08073 2.09522 1.91550 1.93680 1.90190 1.90566 1.89758 1.90595 1.97688 1.87610 1.88262 1.90742 1.94863 1.86771 2.10416 2.13234 2.04669 1.95224 1.92493 1.91987 1.88497 1.88561 1.89471 1.99675 1.85707 1.88619 1.93884 1.94462 1.83080 2.22977 2.00405 2.04935 2.10627 2.17463 2.00224 1.93484 1.93177 1.93589 1.89690 1.89485 1.86770 1.95456 1.93783 1.93521 1.88894 1.88572 1.85794 1.92548 1.97532 1.92977 1.87476 1.85987 1.89418 -1.19589 2.97843 0.96990 2.97949 0.87063 -1.13789 0.88020 -1.22866 3.04600 -0.97397 2.16521 1.15254 -1.99146 -3.05273 0.08645 -3.11866 -1.02047 1.06895 1.05092 -3.13407 -1.04465 -1.02177 1.07641 -3.11735 1.94785 -1.19896 -2.24428 0.89210 -0.18150 2.95488 -0.07480 2.07288 -2.25194 3.06924 -1.06626 0.89211 3.11219 1.00588 -1.06452 1.00933 -1.09698 3.11581 -1.02514 -3.13145 1.08134 3.12402 -0.00781 -0.01224 3.13912 -0.01287 2.10086 -2.12064 3.11987 -1.04958 1.01210 -2.27284 -0.17179 1.95744 0.87800 2.97905 -1.17490 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.010165 0.001934 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.480126e-08 Optimization completed on the basis of negligible forces. -- 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 1 2 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 4 3 4 5 12 7 13 14 6 15 16 17 9 18 19 8 20 10 11 21 22 23 24 25 26 27 28 29 1.2614 1.562 1.5415 1.5517 1.1084 1.5163 1.1095 1.1043 1.5264 1.1057 1.1053 1.1045 1.5372 1.1116 1.1106 1.3657 1.1025 1.5214 1.5192 1.1046 1.1034 1.1038 1.1041 1.1083 1.1085 1.1076 1.1011 1.1087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 3 4 4 5 2 2 2 7 7 13 1 1 2 2 2 2 15 15 16 4 4 4 9 9 18 3 3 8 7 7 10 6 6 6 21 21 22 8 8 8 24 24 25 8 8 8 27 27 28 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 5 12 5 12 12 7 13 14 13 14 14 2 6 6 15 16 17 16 17 17 9 18 19 18 19 19 8 20 20 10 11 11 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 109.7252 110.9713 108.9703 109.2045 108.7216 109.2113 113.2672 107.4973 107.8606 109.2882 111.6484 107.0105 120.5538 122.1763 117.2697 111.853 110.2915 110.0002 108.0018 108.0373 108.5598 114.4062 106.4066 108.0622 111.0934 111.4168 104.896 127.7527 114.8243 117.4224 120.6841 124.5914 114.7224 110.8582 110.681 110.9192 108.6848 108.5675 107.0107 111.9888 111.0295 110.8792 108.2285 108.044 106.4514 110.3194 113.1742 110.5724 107.421 106.5638 108.5236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 12 12 12 3 3 5 5 12 12 3 3 3 4 4 4 12 12 12 2 2 13 13 14 14 1 1 1 2 2 2 4 4 4 18 18 18 19 19 19 3 3 20 20 7 7 7 11 11 11 7 7 7 10 10 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 7 13 14 7 13 14 7 13 14 1 6 1 6 1 6 15 16 17 15 16 17 15 16 17 8 20 8 20 8 20 9 18 19 9 18 19 21 22 23 21 22 23 21 22 23 10 11 10 11 24 25 26 24 25 26 27 28 29 27 28 -68.4891 170.6765 55.5984 170.7363 49.9019 -65.1762 50.4454 -70.3889 174.5329 -55.9303 123.9217 65.9068 -114.2411 -175.0179 4.8341 -178.6663 -58.4485 61.2681 60.252 -179.5303 -59.8136 -58.5187 61.6991 -178.5843 111.6394 -68.664 -128.5443 51.1523 -10.3562 169.3404 -4.2228 118.8417 -128.9552 175.9278 -61.0077 51.1954 178.2825 57.6002 -61.024 57.7869 -62.8955 178.4804 -58.7813 -179.4636 61.9122 178.9904 -0.4524 -0.6994 179.8578 -0.7797 120.3289 -121.547 178.7153 -60.1761 57.948 -130.295 -9.9112 112.0796 50.2326 170.6164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:9,10,11,5,6,7,3,8,2,4,1/E:(2,3)/CRV:6.3,8.3,10.3,11.1/rA:29O1CCC3CCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s4;s3;s7;s6;s8;s8;s2;s3;s3;s5;s5;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.410839 0.000000 2.997162 1.535749 0.000000 1.231184 1.528039 2.519635 0.000000 2.985365 1.527282 2.525184 2.485983 0.000000 2.413308 2.588510 3.664145 1.519557 3.607410 0.000000 3.513382 2.523178 1.505002 2.992605 3.870452 3.696491 0.000000 3.788251 3.596393 2.565267 3.617378 4.908846 4.258678 1.346457 0.000000 2.784162 3.924903 4.869359 2.526922 4.796154 1.517924 4.771855 4.978777 0.000000 4.972627 4.814687 3.922519 4.714764 6.236865 4.958154 2.475560 1.505690 5.511814 0.000000 3.680171 4.193020 3.145608 3.992183 5.239529 4.895448 2.532052 1.502357 5.344812 2.526958 0.000000 3.272633 1.097306 2.162727 2.144774 2.143470 2.568366 2.764055 3.978049 4.068956 4.960870 4.874303 0.000000 4.014900 2.160451 1.097584 3.465569 2.757228 4.525220 2.115125 3.255998 5.838682 4.492783 3.910462 2.481732 0.000000 2.817110 2.167436 1.093632 2.805517 2.732369 4.180399 2.166047 2.750211 5.171181 4.242958 2.762682 3.067382 1.747274 0.000000 3.261407 2.171761 3.482061 2.708351 1.095443 3.496823 4.685563 5.713055 4.587113 6.961117 6.075538 2.491102 3.764752 3.742958 0.000000 4.013724 2.172254 2.787280 3.450548 1.094928 4.485768 4.181003 5.337073 5.781404 6.645531 5.762979 2.480985 2.567671 3.083192 1.772858 0.000000 2.789135 2.182101 2.786751 2.766143 1.095722 4.113353 4.193161 5.022186 5.074626 6.453123 5.030829 3.069930 3.121502 2.541870 1.766673 1.773544 0.000000 3.097305 2.826197 3.595078 2.133660 4.125093 1.094859 3.232592 3.776926 2.148313 4.227852 4.688374 2.555134 4.391242 4.284999 4.185126 4.848716 4.727943 0.000000 3.110088 2.805115 4.147095 2.131513 3.508328 1.095019 4.392974 5.155055 2.146944 5.874941 5.857468 2.527878 4.839724 4.746281 3.112725 4.303190 4.181717 1.780079 0.000000 4.227023 2.856290 2.187330 3.445801 4.256215 3.782895 1.089648 2.091268 4.973965 2.638544 3.495419 2.656899 2.474836 3.093993 4.959065 4.445334 4.805680 3.084944 4.337662 0.000000 3.867343 4.737856 5.718410 3.473262 5.639058 2.158464 5.484128 5.694452 1.094344 6.007018 6.200317 4.672137 6.632929 6.132617 5.333433 6.567425 6.030122 2.486220 2.483059 5.508708 0.000000 2.748380 4.241361 4.873544 2.795373 5.243428 2.167052 4.573768 4.484132 1.095052 4.916981 4.688119 4.528890 5.917893 5.050954 5.227017 6.235175 5.382964 2.500044 3.065709 4.900698 1.773506 0.000000 2.759034 4.225231 5.289060 2.791396 4.773464 2.167461 5.449617 5.685586 1.095080 6.380435 5.848605 4.512499 6.253595 5.442344 4.418096 5.820936 4.909453 3.066938 2.500586 5.766360 1.773727 1.770020 0.000000 5.411699 4.867160 4.110360 4.910504 6.343783 4.934929 2.608344 2.173811 5.630980 1.095071 3.483165 4.767394 4.543396 4.676123 7.008114 6.667656 6.735056 4.039214 5.730912 2.298242 5.984933 5.191217 6.586186 0.000000 4.943943 5.228965 4.555983 4.803264 6.667807 4.859774 3.191150 2.146070 5.114113 1.095016 2.793276 5.409152 5.285090 4.802933 7.288475 7.217798 6.840880 4.164305 5.854353 3.397224 5.534885 4.377246 5.999056 1.767408 0.000000 5.824077 5.652820 4.560696 5.661293 6.999901 6.020250 3.190313 2.146656 6.560513 1.094948 2.786261 5.846351 4.990613 4.754884 7.807163 7.324695 7.141832 5.312905 6.934798 3.395245 7.075847 5.912800 7.395590 1.767642 1.777738 0.000000 3.637475 4.678232 3.910154 4.111698 5.752914 4.827879 3.247970 2.139650 4.961828 2.766287 1.095378 5.357267 4.804127 3.545602 6.460928 6.422285 5.513384 4.670911 5.871610 4.125949 5.779956 4.140492 5.450065 3.777516 2.583664 3.115737 0.000000 3.157998 3.767715 2.768911 3.641214 4.557212 4.811123 2.727296 2.186255 5.317733 3.491653 1.091158 4.627506 3.544699 2.059965 5.423086 5.094586 4.179784 4.822302 5.689665 3.805978 6.284192 4.777824 5.644129 4.340431 3.790217 3.804675 1.757465 0.000000 4.729340 5.100590 3.869346 5.049885 6.079342 5.966098 3.221050 2.140933 6.423340 2.798623 1.095100 5.754824 4.429512 3.429749 6.986534 6.484286 5.825939 5.697070 6.915208 4.103107 7.254124 5.729995 6.933352 3.797339 3.177031 2.611572 1.774936 1.762949 0.000000 1.2515142 0.7348845 0.5772483 -9.89038 -9.88318 -9.88151 -9.87907 -9.87496 -9.87494 -0.96087 -0.74810 -0.72280 -0.70158 -0.64913 -0.61974 -0.59889 -0.57580 -0.53256 -0.46253 -0.45784 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22.70022 22.76774 41.57282 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74847 -9.97542 -9.90305 -9.89916 -9.89658 -9.89038 -9.88318 -9.88151 -9.87907 -9.87496 -9.87494 -0.96087 -0.74810 -0.72280 -0.70158 -0.64913 -0.61974 -0.59889 -0.57580 -0.53256 -0.46253 -0.45784 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13248 0.85917 0.97390 0.85685 0.98510 1.31667 1.08849 0.35711 0.43096 0.20246 1.17428 0.81405 0.72854 0.56636 0.86746 0.86898 0.91088 0.04046 0.02783 0.14727 1.17424 0.81414 0.72600 0.64632 0.85456 0.89907 0.93640 0.06584 0.17620 0.19467 1.17466 0.81378 0.79502 0.35498 0.66075 0.92296 0.86556 0.13785 0.02183 0.00777 1.17421 0.81428 0.72577 0.69521 0.90133 0.89243 0.93119 0.19064 0.18743 0.22918 1.17422 0.81415 0.72977 0.61395 0.91955 0.87759 0.90602 0.19869 0.08845 0.18292 1.17439 0.81403 0.74730 0.49279 0.85514 0.83973 0.91504 0.15788 0.16560 0.19006 1.17445 0.81407 0.75854 0.35209 0.84030 0.82725 0.89141 0.06515 0.07395 -0.18969 1.17420 0.81437 0.72575 0.67057 0.93236 0.87849 0.91721 0.23987 0.15685 0.17335 1.17419 0.81428 0.72768 0.71076 0.91301 0.91038 0.91798 0.20388 0.19816 0.22237 1.17417 0.81428 0.72586 0.71495 0.93253 0.93356 0.88338 0.22261 0.23751 0.15442 0.52206 0.26119 0.51601 0.27008 0.51686 0.25331 0.51540 0.26625 0.51459 0.26166 0.51178 0.24620 0.51224 0.24278 0.51368 0.25721 0.52268 0.25289 0.51535 0.27320 0.51239 0.25668 0.51261 0.25886 0.51560 0.25685 0.51292 0.26785 0.51275 0.26802 0.51186 0.26378 0.51598 0.23846 0.51262 0.26992 0.1252 -0.2918 -2.3801 2.4012 -66.4068 -67.3648 -71.5275 1.8844 4.6058 -1.3059 2.0262 1.0683 -3.0945 1.8844 4.6058 -1.3059 -5.0464 -6.4896 -5.4248 -2.9983 2.8398 -0.2668 5.0796 -4.0388 0.7437 1.1887 -1666.0291 -937.5395 -386.8183 -13.1924 5.5428 -9.2232 11.5153 -10.3940 2.0615 -454.4896 -353.4327 -218.0657 -2.3051 1.8416 -2.7847 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 0 136.1064 AuxInfo=1/0/N:9,10,11,5,6,7,3,8,2,4,1/E:(2,3)/CRV:6.3,8.3,10.3,11.1/rA:29O1CCC3CCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s4;s3;s7;s6;s8;s8;s2;s3;s3;s5;s5;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.438081 0.000000 2.982613 1.561994 0.000000 1.261411 1.541484 2.537971 0.000000 3.046413 1.551702 2.565643 2.521419 0.000000 2.443681 2.619550 3.727067 1.526366 3.631785 0.000000 3.645022 2.571034 1.516313 3.122918 3.924566 3.874196 0.000000 3.900915 3.631251 2.588490 3.700360 4.996655 4.345883 1.365741 0.000000 2.854121 3.985960 4.965034 2.575261 4.839802 1.537240 5.028043 5.164370 0.000000 5.200948 4.891459 3.964107 4.899466 6.344771 5.183983 2.510124 1.521435 5.882830 0.000000 3.597824 4.170097 3.157034 3.903412 5.322552 4.754966 2.555211 1.519208 5.248432 2.560488 0.000000 3.316327 1.108429 2.189541 2.168323 2.183644 2.616623 2.745253 3.926925 4.139763 4.938405 4.781562 0.000000 3.961040 2.170945 1.109524 3.477347 2.692791 4.626211 2.154460 3.326410 5.956167 4.572038 3.987400 2.561852 0.000000 2.653223 2.171937 1.104280 2.710689 2.820901 4.112727 2.180383 2.766925 5.113712 4.274237 2.761787 3.083687 1.779705 0.000000 3.397956 2.215314 3.540527 2.791461 1.105699 3.543506 4.766075 5.821295 4.652506 7.101116 6.161836 2.538987 3.725503 3.832684 0.000000 4.059653 2.195255 2.800003 3.489399 1.105331 4.538538 4.164021 5.367490 5.849188 6.668792 5.834068 2.535812 2.465632 3.187965 1.788781 0.000000 2.795723 2.190904 2.818118 2.759269 1.104501 4.091304 4.270180 5.150396 5.066064 6.605550 5.162568 3.099711 3.023059 2.624401 1.788512 1.794116 0.000000 3.112190 2.843106 3.653799 2.126919 4.147537 1.111553 3.386767 3.806599 2.197399 4.397471 4.494282 2.568882 4.531255 4.218392 4.220473 4.894812 4.718373 0.000000 3.183786 2.796410 4.171673 2.148142 3.498942 1.110633 4.488532 5.184723 2.200787 6.013597 5.721179 2.523750 4.889579 4.685262 3.123814 4.323659 4.145258 1.761750 0.000000 4.463874 2.959016 2.217749 3.694774 4.309532 4.146004 1.102497 2.113685 5.420288 2.670369 3.529188 2.703046 2.507108 3.125544 5.051328 4.391822 4.876784 3.463145 4.583672 0.000000 3.944659 4.801848 5.819110 3.524975 5.688555 2.189147 5.727621 5.848510 1.104576 6.351353 6.069240 4.744098 6.776259 6.083225 5.399640 6.646042 6.030760 2.535986 2.546649 5.960498 0.000000 2.770483 4.305516 4.973400 2.828663 5.290391 2.185993 4.870383 4.719848 1.103368 5.375380 4.590844 4.603323 6.044439 4.974073 5.298052 6.300923 5.373103 2.565205 3.116007 5.394327 1.793989 0.000000 2.868868 4.287620 5.382040 2.858431 4.810098 2.189329 5.707896 5.905288 1.103796 6.776865 5.817055 4.587234 6.333495 5.394688 4.480455 5.879383 4.891314 3.116361 2.566973 6.187196 1.793018 1.774367 0.000000 5.715697 4.973557 4.150172 5.182284 6.442770 5.315485 2.636146 2.189021 6.176930 1.104122 3.519005 4.782775 4.602317 4.706717 7.151332 6.655226 6.870788 4.398854 5.994374 2.319861 6.533949 5.832296 7.126467 0.000000 5.252175 5.316626 4.622121 5.012894 6.816640 5.059910 3.243599 2.180239 5.497384 1.108349 2.842565 5.359329 5.381401 4.868616 7.467759 7.280421 7.058492 4.254006 5.967418 3.441569 5.857865 4.879951 6.442318 1.792518 0.000000 5.982044 5.741996 4.617624 5.814440 7.115012 6.224373 3.248870 2.178447 6.878196 1.108486 2.823480 5.867684 5.103176 4.786241 7.951855 7.369035 7.284704 5.484007 7.073453 3.458410 7.381083 6.292162 7.733375 1.790538 1.775685 0.000000 3.758766 4.757539 4.008969 4.152900 5.969395 4.743573 3.321389 2.168762 4.930616 2.757649 1.107640 5.320363 4.942454 3.648466 6.687647 6.608732 5.808505 4.473963 5.802211 4.196483 5.671052 4.101612 5.538805 3.792970 2.588041 3.063166 0.000000 2.812315 3.656528 2.765666 3.346177 4.592372 4.449797 2.736390 2.199309 4.944599 3.520919 1.101087 4.470090 3.637280 2.067566 5.432200 5.173478 4.270176 4.442273 5.369981 3.825625 5.892971 4.368559 5.329876 4.368334 3.809887 3.871562 1.780319 0.000000 4.563357 5.042600 3.822624 4.932674 6.087553 5.851899 3.228574 2.172795 6.345269 2.891719 1.108732 5.667210 4.449393 3.334986 7.006995 6.481178 5.850398 5.571062 6.797139 4.135142 7.165173 5.652872 6.884759 3.878975 3.303278 2.713945 1.776615 1.793703 0.000000 1.2378037 0.7011459 0.5552241 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25936 LenC2= 5029 LenP2D= 17132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.06D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -466.081827900463 -466.206808066879 -0.124980166416 -466.343323942981 -0.136515876103 -465.677460058983 0.665863883998 -466.355117437555 -0.677657378572 -466.426384339665 -0.071266902110 -466.426648021848 -0.000263682183 -466.426672020938 -0.000023999090 -466.426676134170 -0.000004113232 -466.426677785978 -0.000001651808 -466.426677958953 -0.000000172975 -466.426677971370 -0.000000012417 -466.426678075099 -0.000000103729 -466.426678081036 -0.000000005937 -466.426678081169 -0.000000000133 -466.426678081251 -0.000000000083 -466.426678081257 -0.000000000006 -466.426678081 17 4.645242386468e+02 -2.358277861282e+03 7.905431325239e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 402653184 MDV= 344986331 LenX= 344986331 LenY= 344964574 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.92720504e-02 -1.14797996e-01 -9.36416129e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003252878 0.004191571 0.040738588 -0.002496109 -0.001652562 0.001028316 0.008938455 0.000462253 -0.001426353 0.000806644 -0.003560947 -0.035223995 -0.005871213 -0.004150396 0.001414622 -0.001303828 0.002457060 0.009745841 -0.008014881 -0.007629774 -0.002605370 0.005930446 0.004094585 0.002382411 -0.001763761 0.006705561 0.001220098 -0.001018803 -0.000550131 -0.003032195 -0.003077908 -0.001973418 0.001161419 0.000626240 0.001431316 -0.007120764 -0.002329444 -0.008068587 -0.003839052 -0.000884060 0.001667580 0.007403415 -0.007457264 0.000062470 -0.001145066 0.000779697 -0.006071290 -0.003140519 0.001659138 0.000652538 0.005500766 0.004763350 -0.003151162 -0.008475499 -0.004215153 -0.004672091 -0.008806197 0.000406882 0.001531035 -0.008581383 -0.002076102 0.005718920 -0.004098482 0.003583884 0.001531177 0.003882379 -0.003139857 -0.000137959 0.004668155 -0.001341508 -0.000877238 -0.005931989 0.001864252 0.008173756 0.003120187 0.008537129 0.001152679 0.002238139 0.000971160 0.006848371 0.003980765 -0.005375153 -0.003987317 0.001941531 0.008244886 -0.000198002 0.003000232 0.040738588 0.007260610 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -466.433141187718 -466.433156588067 -0.000015400349 -466.433156621350 -0.000000033282 -466.433156657893 -0.000000036544 -466.433156683026 -0.000000025133 -466.433156685613 -0.000000002587 -466.433156685668 -0.000000000055 -466.433156685704 -0.000000000036 -466.433156686 8 4.638948080593e+02 -2.340716585862e+03 7.821616703206e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 402653184 MDV= 344986331 LenX= 344986331 LenY= 344964574 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.749903 -9.980277 -9.910204 -9.904808 -9.904754 -9.894786 -9.889366 -9.887074 -9.884499 -9.881843 -9.878420 -0.944846 -0.740824 -0.716950 -0.696696 -0.644298 -0.615718 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5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13253 0.85913 0.97502 0.87179 0.99061 1.31059 1.06632 0.36781 0.44328 0.21291 1.17435 0.81407 0.72684 0.58974 0.85651 0.85811 0.90298 0.04245 0.02829 0.15290 1.17428 0.81417 0.72406 0.66587 0.84277 0.89398 0.93032 0.06270 0.18713 0.18837 1.17473 0.81380 0.79590 0.37070 0.65535 0.91138 0.85362 0.14165 0.02512 0.00074 1.17425 0.81431 0.72466 0.70729 0.89290 0.88030 0.92910 0.19121 0.18236 0.22915 1.17427 0.81418 0.72764 0.63494 0.90899 0.87102 0.89806 0.18988 0.09242 0.18524 1.17443 0.81408 0.74728 0.50453 0.84872 0.83290 0.90641 0.15534 0.16113 0.18199 1.17450 0.81411 0.75830 0.37789 0.83445 0.81807 0.88209 0.05321 0.08795 -0.18126 1.17423 0.81440 0.72476 0.68178 0.92616 0.87363 0.90928 0.23413 0.16389 0.17208 1.17423 0.81431 0.72563 0.72414 0.90070 0.90774 0.91066 0.19583 0.21321 0.22102 1.17420 0.81430 0.72302 0.73454 0.93195 0.92160 0.87436 0.23736 0.22949 0.15546 0.51716 0.27203 0.51126 0.28386 0.51167 0.25487 0.51092 0.27193 0.51033 0.26928 0.50808 0.25154 0.50485 0.25409 0.50757 0.26477 0.51667 0.26651 0.51076 0.28018 0.50850 0.25897 0.50906 0.26484 0.51178 0.26312 0.50802 0.27450 0.50738 0.27484 0.50783 0.27662 0.51070 0.23421 0.50723 0.27485 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.229989 -0.146234 -0.483649 0.257018 -0.725539 -0.496632 -0.326810 0.380702 -0.674335 -0.787478 -0.796287 0.210812 0.204885 0.233461 0.217150 0.220383 0.240382 0.241063 0.227669 0.216813 0.209061 0.232528 0.226106 0.225101 0.217484 0.217778 0.215550 0.255089 0.217919 0.00000 1.87303353e-02 -2.42652535e-02 -9.84005691e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0476 -0.0617 -2.5011 2.5023 -66.4510 -67.1446 -72.0815 1.9443 4.5316 -0.7356 2.1080 1.4144 -3.5224 1.9443 4.5316 -0.7356 -5.4095 -3.3301 -7.5965 -4.7618 4.9478 -1.3050 5.8222 -3.6605 0.1587 1.3411 -1760.7768 -937.1086 -397.0821 0.2570 35.2419 -1.9292 -14.1678 19.9589 -22.2690 -468.4975 -367.2651 -222.0513 -9.6693 10.7473 -2.4613 0 -466.4331567 8.872E-9 1.102E-5 1.5672568,1.0515916,-2.6188484,1.445557,3.3691248,-0.5469324 C01 [X(C10H18O1)] 0.0187303 -0.0242653 -0.9840057 @ 0.000010482 0.000006744 0.000006140 0.000035886 0.000036451 0.000012252 -0.000029977 -0.000000659 0.000004049 -0.000013511 -0.000036888 0.000015688 -0.000001551 -0.000002927 0.000005787 -0.000034938 -0.000010436 -0.000031164 0.000014035 -0.000009167 -0.000008464 -0.000003455 0.000004803 0.000008261 0.000006004 0.000004074 0.000010590 -0.000000263 0.000006478 0.000000404 -0.000007204 0.000013266 -0.000002752 0.000001449 -0.000010125 -0.000010602 -0.000004563 -0.000007012 -0.000008957 0.000009515 -0.000001911 0.000004945 -0.000006227 -0.000000890 0.000001360 0.000001296 -0.000007922 -0.000001839 0.000002473 -0.000000026 0.000007973 0.000015148 0.000003630 0.000004220 0.000005222 0.000004541 0.000002273 0.000003092 -0.000000698 -0.000006588 -0.000006548 0.000003488 -0.000007036 0.000002363 -0.000000093 -0.000000434 -0.000007427 -0.000002852 0.000004266 -0.000004808 0.000000696 -0.000010626 -0.000000456 0.000003446 0.000002494 0.000006123 -0.000002958 -0.000003546 -0.000003593 0.000002669 0.000003561 -0.000001288 0.000004253 0.000000627 0.000012719 0.000000028 -0.000002883 136.1064 AuxInfo=1/0/N:9,10,11,5,6,7,3,8,2,4,1/E:(2,3)/CRV:6.3,8.3,10.3,11.1/rA:29O1CCC3CCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s4;s3;s7;s6;s8;s8;s2;s3;s3;s5;s5;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000102844 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:9,10,11,5,6,7,3,8,2,4,1/E:(2,3)/CRV:6.3,8.3,10.3,11.1/rA:29O1CCC3CCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s4;s3;s7;s6;s8;s8;s2;s3;s3;s5;s5;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15172.inp" -scrdir="/scratch/" chk=000102844-Freq.chk nprocshared=4 mem=7GB #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 000102844 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000038 0.111897 0.032119 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.561345e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 628.2269530193 146 336 146 43 43 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:9,10,11,5,6,7,3,8,2,4,1/E:(2,3)/CRV:6.3,8.3,10.3,11.1/rA:29O1CCC3CCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s4;s3;s7;s6;s8;s8;s2;s3;s3;s5;s5;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.438082 0.000000 2.982613 1.561995 0.000000 1.261411 1.541485 2.537972 0.000000 3.046413 1.551702 2.565644 2.521420 0.000000 2.443680 2.619550 3.727067 1.526366 3.631786 0.000000 3.645022 2.571033 1.516313 3.122917 3.924566 3.874195 0.000000 3.900916 3.631252 2.588490 3.700360 4.996655 4.345883 1.365742 0.000000 2.854121 3.985960 4.965034 2.575261 4.839803 1.537240 5.028042 5.164371 0.000000 5.200949 4.891460 3.964107 4.899466 6.344771 5.183982 2.510124 1.521436 5.882830 0.000000 3.597825 4.170097 3.157034 3.903411 5.322552 4.754966 2.555210 1.519207 5.248433 2.560488 0.000000 3.316327 1.108428 2.189541 2.168323 2.183645 2.616623 2.745252 3.926925 4.139762 4.938405 4.781561 0.000000 3.961040 2.170945 1.109524 3.477348 2.692791 4.626211 2.154461 3.326411 5.956167 4.572038 3.987400 2.561852 0.000000 2.653223 2.171938 1.104280 2.710689 2.820901 4.112726 2.180383 2.766925 5.113712 4.274237 2.761787 3.083687 1.779704 0.000000 3.397956 2.215314 3.540528 2.791462 1.105699 3.543506 4.766075 5.821296 4.652506 7.101116 6.161836 2.538988 3.725504 3.832684 0.000000 4.059653 2.195255 2.800003 3.489399 1.105331 4.538537 4.164020 5.367491 5.849187 6.668792 5.834067 2.535812 2.465632 3.187965 1.788781 0.000000 2.795723 2.190904 2.818118 2.759269 1.104500 4.091304 4.270180 5.150396 5.066064 6.605550 5.162568 3.099711 3.023059 2.624401 1.788512 1.794116 0.000000 3.112190 2.843106 3.653799 2.126918 4.147537 1.111553 3.386767 3.806599 2.197399 4.397471 4.494282 2.568881 4.531255 4.218392 4.220473 4.894812 4.718372 0.000000 3.183786 2.796409 4.171673 2.148142 3.498942 1.110633 4.488531 5.184723 2.200787 6.013597 5.721179 2.523749 4.889579 4.685262 3.123814 4.323658 4.145258 1.761750 0.000000 4.463875 2.959017 2.217749 3.694774 4.309532 4.146004 1.102497 2.113685 5.420288 2.670369 3.529187 2.703046 2.507108 3.125543 5.051329 4.391822 4.876784 3.463145 4.583671 0.000000 3.944658 4.801848 5.819110 3.524974 5.688555 2.189147 5.727621 5.848510 1.104576 6.351352 6.069240 4.744098 6.776259 6.083225 5.399640 6.646041 6.030759 2.535986 2.546649 5.960497 0.000000 2.770483 4.305516 4.973400 2.828662 5.290391 2.185993 4.870382 4.719847 1.103369 5.375379 4.590844 4.603322 6.044439 4.974072 5.298052 6.300922 5.373103 2.565205 3.116007 5.394326 1.793989 0.000000 2.868868 4.287620 5.382040 2.858431 4.810098 2.189329 5.707896 5.905288 1.103796 6.776865 5.817055 4.587234 6.333495 5.394688 4.480455 5.879383 4.891313 3.116361 2.566973 6.187196 1.793018 1.774368 0.000000 5.715697 4.973557 4.150172 5.182284 6.442771 5.315485 2.636146 2.189021 6.176930 1.104121 3.519004 4.782775 4.602317 4.706717 7.151333 6.655226 6.870787 4.398855 5.994374 2.319861 6.533949 5.832295 7.126468 0.000000 5.252175 5.316626 4.622121 5.012894 6.816640 5.059910 3.243599 2.180239 5.497384 1.108349 2.842565 5.359329 5.381402 4.868616 7.467759 7.280421 7.058492 4.254006 5.967418 3.441569 5.857864 4.879950 6.442318 1.792518 0.000000 5.982045 5.741997 4.617624 5.814440 7.115012 6.224373 3.248870 2.178447 6.878196 1.108486 2.823479 5.867683 5.103176 4.786240 7.951855 7.369035 7.284704 5.484007 7.073452 3.458410 7.381083 6.292161 7.733375 1.790537 1.775685 0.000000 3.758766 4.757540 4.008969 4.152900 5.969395 4.743572 3.321389 2.168762 4.930617 2.757649 1.107641 5.320363 4.942455 3.648466 6.687647 6.608732 5.808504 4.473963 5.802211 4.196483 5.671052 4.101612 5.538805 3.792970 2.588042 3.063167 0.000000 2.812315 3.656529 2.765666 3.346177 4.592373 4.449796 2.736390 2.199308 4.944599 3.520919 1.101087 4.470089 3.637281 2.067566 5.432200 5.173478 4.270176 4.442273 5.369981 3.825625 5.892971 4.368559 5.329876 4.368334 3.809887 3.871562 1.780319 0.000000 4.563357 5.042601 3.822624 4.932674 6.087553 5.851899 3.228574 2.172795 6.345269 2.891720 1.108732 5.667210 4.449393 3.334986 7.006995 6.481178 5.850398 5.571062 6.797138 4.135142 7.165173 5.652871 6.884759 3.878975 3.303278 2.713945 1.776614 1.793703 0.000000 C10H18O 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 0 136.1064 AuxInfo=1/0/N:9,10,11,5,6,7,3,8,2,4,1/E:(2,3)/CRV:6.3,8.3,10.3,11.1/rA:29O1CCC3CCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s4;s3;s7;s6;s8;s8;s2;s3;s3;s5;s5;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2378038 0.7011459 0.5552241 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25936 LenC2= 5029 LenP2D= 17132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.06D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -466.105690566483 -466.221773497668 -0.116082931184 -466.328116620648 -0.106343122980 -465.609389118532 0.718727502116 -466.358743355220 -0.749354236688 -466.432426667102 -0.073683311882 -466.433108097966 -0.000681430864 -466.433165836789 -0.000057738823 -466.433171691430 -0.000005854641 -466.433159765868 0.000011925562 -466.433159456753 0.000000309114 -466.433159935029 -0.000000478275 -466.433159954184 -0.000000019155 -466.433159960345 -0.000000006161 -466.433159960653 -0.000000000308 -466.433159960691 -0.000000000038 -466.433159960696 -0.000000000005 -466.433159961 17 4.638948109187e+02 -2.340716663681e+03 7.821617397821e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255290. IVT= 84556 IEndB= 84556 NGot= 939524096 MDV= 881856995 LenX= 881856995 LenY= 881835238 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179159. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.92D-15 1.11D-09 XBig12= 1.17D+02 5.32D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.92D-15 1.11D-09 XBig12= 4.17D+01 2.12D+00. 87 vectors produced by pass 2 Test12= 4.92D-15 1.11D-09 XBig12= 3.31D-02 3.14D-02. 87 vectors produced by pass 3 Test12= 4.92D-15 1.11D-09 XBig12= 1.89D-05 3.62D-04. 34 vectors produced by pass 4 Test12= 4.92D-15 1.11D-09 XBig12= 6.80D-10 2.51D-06. 3 vectors produced by pass 5 Test12= 4.92D-15 1.11D-09 XBig12= 1.63D-14 9.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 385 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.078 12.247 111.821 4.907 3.972 100.837 172.213 27.084 174.638 16.467 18.386 192.166 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1150.700S 2017-07-30T12:35:51.000+02:00 -18.74991 -9.98029 -9.91021 -9.90481 -9.90474 -9.89479 -9.88937 -9.88706 -9.88450 -9.88184 -9.87841 -0.94485 -0.74082 -0.71695 -0.69670 -0.64430 -0.61572 -0.59918 -0.57365 -0.53212 -0.46039 -0.45654 -0.43014 -0.41312 -0.39960 -0.39517 -0.37823 -0.36796 -0.36228 -0.35842 -0.34328 -0.33243 -0.32977 -0.31892 -0.31501 -0.31067 -0.30634 -0.29958 -0.29304 -0.28878 -0.27754 -0.19947 -0.19268 -0.05858 -0.00603 0.08123 0.08912 0.09862 0.10031 0.11178 0.12425 0.12825 0.13240 0.14334 0.14858 0.15310 0.16208 0.16533 0.16838 0.17082 0.18134 0.18501 0.19135 0.19372 0.19530 0.20446 0.20829 0.21392 0.22600 0.22981 0.23720 0.23906 0.25394 0.27327 0.27758 0.28559 0.29320 0.29928 0.30970 0.33108 0.33971 0.34670 0.36138 0.36829 0.38125 0.38195 0.40389 0.41913 0.42205 0.44455 0.45104 0.46921 0.47382 0.50079 0.50414 0.51956 0.52684 0.55481 0.57610 0.58375 0.62972 0.63950 0.67522 0.73486 0.78478 0.82204 0.85445 0.86778 0.88135 0.89894 0.93049 0.94138 0.95673 0.97664 1.02013 1.03775 1.05142 1.06314 1.07209 1.07769 1.09305 1.10187 1.11073 1.12069 1.13100 1.15185 1.17710 1.18738 1.21818 1.29965 1.33059 1.34477 1.37464 1.43523 1.73457 22.39469 22.44834 22.56790 22.59524 22.61494 22.63729 22.65773 22.66042 22.68455 22.74959 41.57076 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.229917 -0.146256 -0.483556 0.256777 -0.725545 -0.496539 -0.326841 0.380790 -0.674380 -0.787445 -0.796249 0.210829 0.204850 0.233448 0.217160 0.220389 0.240399 0.241072 0.227658 0.216830 0.209072 0.232542 0.226118 0.225089 0.217466 0.217765 0.215512 0.255071 0.217891 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.229917 0.064573 -0.045258 0.256777 -0.047597 -0.027809 -0.110012 0.380790 -0.006648 -0.127125 -0.107775 0.00000 4.64313176e-02 -9.38980253e-02 -9.78912986e-01 1.18077641e+02 1.22465958e+01 1.11821247e+02 4.90713384e+00 3.97187403e+00 1.00837029e+02 -13.4849 0.0003 0.0003 0.0004 1.8966 8.8136 15.9605 35.7651 54.8404 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.9477 34.7526 54.5814 78.5082 95.9685 108.1431 159.6573 179.4602 187.6610 217.0282 222.3228 246.0519 292.1935 321.3373 339.1533 404.9854 420.6650 465.7360 534.8335 555.1237 616.1507 744.9055 778.7224 795.8377 838.5539 891.7652 920.2494 951.0289 979.6061 991.8413 1004.8547 1023.3020 1030.2258 1054.4696 1083.2449 1088.6885 1102.7194 1116.3680 1130.1644 1176.2316 1236.5885 1237.8005 1271.8790 1309.7984 1315.1644 1346.8921 1357.1550 1382.8327 1388.9392 1394.4647 1400.3110 1426.9838 1453.2893 1454.8700 1467.5006 1469.8776 1470.7140 1471.4795 1478.4533 1479.6527 1484.3870 1628.4818 1691.3533 2955.5901 2957.7519 2964.9381 2972.9126 2978.7105 2988.9568 2996.0577 2998.8670 3029.5735 3033.9561 3051.2252 3068.9329 3073.7523 3078.1578 3087.6220 3092.4131 3098.0413 3102.5578 3.7432 2.5955 3.4541 1.8886 1.5535 1.4494 1.3956 1.3899 1.7964 2.1390 1.1949 2.6463 3.3602 2.4714 2.7284 2.5910 2.8935 2.3103 2.4878 2.0179 3.1082 2.3758 2.6518 1.5159 1.6074 1.7759 1.7212 1.3777 2.4251 1.2527 1.6614 1.9642 1.8799 1.7225 1.6754 2.0645 1.9784 1.9951 2.2185 1.6464 1.6822 1.2862 1.3013 1.3482 1.4929 1.8125 1.4487 1.2206 1.2821 1.2113 1.2295 1.0944 1.0612 1.0683 1.0513 1.0409 1.0605 1.0517 1.0503 1.0587 1.0753 7.4455 6.3942 1.0612 1.0371 1.0397 1.0650 1.0368 1.0818 1.0386 1.0939 1.0968 1.0959 1.0917 1.0939 1.0998 1.0971 1.1002 1.1004 1.0997 1.0961 0.0003 0.0018 0.0061 0.0069 0.0084 0.0100 0.0210 0.0264 0.0373 0.0594 0.0348 0.0944 0.1690 0.1504 0.1849 0.2504 0.3017 0.2953 0.4193 0.3664 0.6952 0.7767 0.9474 0.5657 0.6660 0.8321 0.8588 0.7342 1.3711 0.7261 0.9884 1.2118 1.1756 1.1284 1.1583 1.4417 1.4174 1.4649 1.6695 1.3421 1.5156 1.1611 1.2403 1.3627 1.5214 1.9373 1.5722 1.3751 1.4573 1.3878 1.4204 1.3129 1.3205 1.3322 1.3339 1.3250 1.3515 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