Gaussian 09 GINC-KIMIK2035 CBGUSER 000146932 EM64L-G09RevD.01 20-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 220.1812999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,12,11,9,8,18,10,6,7,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:30OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5;s8s9;s4;s5;s6s12;s7s11;s6;s7;s15s16;s1s10;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8564.inp" -scrdir="/scratch/" chk=000146932.chk nprocshared=4 mem=7GB #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 000146932 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 12 12 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 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 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 R32 R33 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 14 15 15 16 16 17 18 18 18 30 3 4 5 6 7 8 11 9 12 13 15 14 16 10 19 10 20 18 14 21 13 22 23 24 17 25 17 26 27 28 29 1.4222 0.9724 1.417 1.4144 1.4143 1.4144 1.4144 1.4025 1.4014 1.4025 1.4014 1.4015 1.4025 1.4014 1.4025 1.3938 1.0887 1.3938 1.0888 1.4921 1.3963 1.0882 1.3963 1.0882 1.0882 1.0881 1.3939 1.0879 1.3939 1.088 1.0863 1.0954 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 18 3 3 4 2 2 6 2 2 8 2 2 9 3 3 13 3 3 14 4 4 10 5 5 10 8 8 9 4 4 14 5 5 13 6 6 12 7 7 11 6 6 17 7 7 17 15 15 16 1 1 1 10 10 28 1 2 2 2 3 3 3 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 16 16 16 17 17 17 18 18 18 18 18 18 30 4 5 5 6 7 7 8 11 11 9 12 12 13 15 15 14 16 16 10 19 19 10 20 20 9 18 18 14 21 21 13 22 22 12 23 23 11 24 24 17 25 25 17 26 26 16 27 27 10 28 29 28 29 29 108.2816 119.9832 119.9899 120.0269 119.9853 119.9878 120.0269 119.3009 119.227 121.472 119.3036 119.2283 121.4682 119.2269 119.3071 121.4661 119.2301 119.3015 121.4684 120.5837 119.8824 119.5338 120.5834 119.8878 119.5287 120.2015 119.8974 119.9011 120.7898 120.5389 118.6713 120.7859 120.5387 118.6754 120.7838 120.529 118.6872 120.782 120.5313 118.6867 120.5813 120.6068 118.8118 120.5867 120.6038 118.8094 120.1964 119.8991 119.9045 109.3696 108.7509 108.5531 111.4934 111.4437 107.1371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 30 30 30 4 4 5 5 3 3 5 5 3 3 4 4 2 2 7 7 2 2 6 6 2 2 11 11 2 2 8 8 2 2 12 12 2 2 9 9 3 3 15 15 3 3 13 13 3 3 16 16 3 3 14 14 4 4 19 19 5 5 20 20 8 8 8 9 9 9 4 4 21 21 5 5 22 22 6 6 25 25 7 7 26 26 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 10 10 10 10 10 10 10 10 18 18 18 18 18 18 14 14 14 14 13 13 13 13 17 17 17 17 17 17 17 17 10 28 29 6 7 6 7 8 11 8 11 9 12 9 12 13 15 13 15 14 16 14 16 10 19 10 19 14 21 14 21 10 20 10 20 13 22 13 22 12 23 12 23 17 25 17 25 11 24 11 24 17 26 17 26 9 18 9 18 8 18 8 18 1 28 29 1 28 29 7 24 7 24 6 23 6 23 16 27 16 27 15 27 15 27 49.5212 -72.4499 171.3078 180.0 0.0055 -0.0055 180.0 -179.9984 -0.0099 0.0071 179.9956 -179.9969 0.0049 -0.0024 179.9994 0.0052 -179.9922 179.9997 0.0023 -0.0002 179.9969 -179.9948 0.0024 -0.0075 -179.8806 -179.9958 0.1312 0.0092 -179.998 179.9975 -0.0097 -0.0019 179.8679 179.9962 -0.134 -0.0042 179.9981 179.9977 0.0 -0.0044 179.9986 179.9929 -0.0041 -0.0064 -179.9944 179.9963 0.0082 -0.0005 -179.9984 -179.9976 0.0045 -0.0031 -179.9991 179.994 -0.002 0.0033 -179.9678 179.8767 -0.0944 0.0015 179.9726 -179.8688 0.1023 89.9707 -149.7216 -30.0584 -90.0004 30.3072 149.9704 -0.004 179.9939 -179.997 0.0009 0.004 -179.999 -179.9983 -0.0012 0.0057 -179.9932 179.994 -0.005 -0.0009 179.998 179.9952 -0.0059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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= 8034 LenP2D= 27265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.08D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00834 0.01671 0.01904 0.01928 0.01963 0.01994 0.02003 0.02007 0.02018 0.02052 0.02064 0.02086 0.02093 0.02094 0.02096 0.02105 0.02110 0.02112 0.02113 0.02116 0.02126 0.02142 0.02169 0.02220 0.06156 0.07068 0.11365 0.13764 0.14855 0.15947 0.15999 0.16000 0.16000 0.16000 0.16001 0.16024 0.16138 0.16605 0.22127 0.22407 0.22647 0.22698 0.23432 0.23597 0.23616 0.24494 0.24665 0.24934 0.24999 0.25283 0.31577 0.33577 0.34125 0.34352 0.34962 0.34992 0.35026 0.35026 0.35029 0.35038 0.35049 0.35148 0.35280 0.36556 0.36960 0.38796 0.40674 0.40958 0.41662 0.43107 0.43396 0.44102 0.44643 0.44711 0.45205 0.45224 0.45390 0.45538 0.45800 0.46130 0.46446 0.48286 0.53164 RFO step: Lambda=-6.70484803D-08. 1 2 3 0.00104170 0.00000122 0.00000000 0.00000108 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.78222 1.87301 2.71407 2.72776 2.72557 2.72691 2.72692 2.68118 2.73803 2.68481 2.73675 2.73623 2.68609 2.73731 2.68533 2.67517 2.07133 2.67165 2.07472 2.87812 2.61386 2.07179 2.61460 2.07210 2.07207 2.07199 2.66695 2.07178 2.66787 2.07177 2.07006 2.09897 2.08744 1.89572 2.09865 2.09777 2.08676 2.09573 2.09526 2.09220 2.08284 2.06935 2.13099 2.07917 2.07061 2.13339 2.07086 2.07947 2.13286 2.07102 2.07913 2.13304 2.11380 2.09259 2.07679 2.11721 2.07700 2.08897 2.08653 2.09562 2.10101 2.11550 2.06523 2.10245 2.11516 2.06681 2.10121 2.11623 2.06553 2.10142 2.11658 2.06517 2.10144 2.10542 2.08137 2.09639 2.10590 2.08146 2.09582 2.10425 2.08955 2.08939 1.97659 1.93826 1.80479 1.91930 1.93821 1.88196 0.95739 -1.21222 3.05677 -3.13965 0.00184 0.00031 -3.14138 -3.14081 -0.00109 0.00240 -3.14106 -3.13792 -0.00241 0.00206 3.13756 0.00118 -3.14071 -3.14031 0.00098 -0.00110 3.14088 3.14039 -0.00082 0.00066 3.13956 -3.13900 -0.00010 -0.00043 -3.14099 3.13925 -0.00132 -0.00977 3.13282 3.13814 -0.00246 0.00310 -3.14047 3.13841 -0.00516 -0.00052 3.14155 3.14137 0.00027 -0.00039 3.14096 3.14090 -0.00094 -0.00041 -3.14142 3.14078 -0.00023 0.00005 3.14140 -3.14114 0.00021 -0.00820 3.12652 3.13606 -0.01241 0.01286 -3.12183 -3.12974 0.01875 0.66273 2.84262 -1.35896 -2.48580 -0.30591 1.77570 0.00118 -3.14101 -3.14146 -0.00046 -0.00164 3.13945 -3.14122 -0.00012 -0.00038 3.14127 3.14145 -0.00008 0.00056 -3.14110 -3.14080 0.00074 0.00015 -0.00001 0.00001 -0.00004 -0.00002 -0.00002 -0.00003 0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00003 0.00002 0.00002 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 0.00000 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 0.00001 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 0.00011 0.00002 0.00000 -0.00003 -0.00001 -0.00003 -0.00003 -0.00003 0.00008 -0.00006 0.00009 0.00009 -0.00004 0.00007 -0.00002 -0.00004 0.00001 0.00005 0.00001 -0.00004 -0.00006 0.00000 -0.00007 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 -0.00002 -0.00005 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 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0.00002 0.00002 0.00003 0.00006 -0.00009 -0.00003 -0.00006 0.00009 -0.00002 -0.00007 0.00009 -0.00001 -0.00007 0.00008 -0.00002 -0.00006 0.00008 -0.00001 0.00004 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00010 0.00008 -0.00004 0.00007 -0.00007 0.00007 0.00199 0.00192 0.00182 0.00006 0.00001 0.00000 -0.00005 0.00001 -0.00007 0.00006 -0.00001 0.00002 0.00003 -0.00004 -0.00002 -0.00005 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00002 -0.00002 -0.00013 0.00023 -0.00005 0.00031 0.00008 0.00013 0.00000 0.00006 0.00008 0.00017 0.00006 0.00015 -0.00003 0.00001 -0.00001 0.00003 0.00006 -0.00002 0.00007 -0.00001 0.00003 0.00001 0.00002 0.00001 -0.00003 -0.00004 -0.00003 -0.00003 0.00001 0.00002 0.00001 0.00002 0.00016 0.00042 -0.00019 0.00006 -0.00014 -0.00040 -0.00023 -0.00048 0.00213 0.00221 0.00230 0.00239 0.00247 0.00256 -0.00003 -0.00002 -0.00009 -0.00008 -0.00002 0.00006 -0.00006 0.00002 -0.00004 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 2.78262 1.87300 2.71409 2.72766 2.72551 2.72684 2.72684 2.68119 2.73806 2.68471 2.73682 2.73630 2.68604 2.73735 2.68532 2.67514 2.07132 2.67166 2.07473 2.87801 2.61382 2.07178 2.61455 2.07209 2.07207 2.07198 2.66697 2.07177 2.66785 2.07176 2.07005 2.09897 2.08735 1.89562 2.09865 2.09777 2.08677 2.09573 2.09525 2.09221 2.08285 2.06940 2.13093 2.07919 2.07063 2.13335 2.07088 2.07948 2.13282 2.07105 2.07914 2.13299 2.11376 2.09264 2.07678 2.11718 2.07702 2.08899 2.08656 2.09569 2.10092 2.11547 2.06516 2.10255 2.11515 2.06674 2.10130 2.11622 2.06546 2.10151 2.11655 2.06511 2.10152 2.10541 2.08141 2.09636 2.10588 2.08149 2.09582 2.10424 2.08954 2.08940 1.97649 1.93834 1.80474 1.91937 1.93814 1.88204 0.95938 -1.21030 3.05859 -3.13958 0.00185 0.00032 -3.14143 -3.14081 -0.00115 0.00246 -3.14107 -3.13790 -0.00238 0.00202 3.13754 0.00112 -3.14077 -3.14031 0.00098 -0.00106 3.14092 3.14037 -0.00083 0.00053 3.13979 -3.13905 0.00021 -0.00035 -3.14086 3.13925 -0.00126 -0.00969 3.13298 3.13820 -0.00231 0.00308 -3.14045 3.13840 -0.00513 -0.00046 3.14154 3.14144 0.00026 -0.00036 3.14098 3.14092 -0.00093 -0.00043 -3.14146 3.14076 -0.00026 0.00006 3.14142 -3.14113 0.00023 -0.00803 3.12693 3.13587 -0.01235 0.01272 -3.12223 -3.12997 0.01827 0.66486 2.84483 -1.35666 -2.48341 -0.30344 1.77826 0.00115 -3.14103 -3.14155 -0.00054 -0.00167 3.13951 -3.14128 -0.00010 -0.00042 3.14125 3.14143 -0.00008 0.00057 -3.14110 -3.14079 0.00073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000014 0.008470 0.001042 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.390515e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 14 15 15 16 16 17 18 18 18 30 3 4 5 6 7 8 11 9 12 13 15 14 16 10 19 10 20 18 14 21 13 22 23 24 17 25 17 26 27 28 29 1.4723 0.9912 1.4362 1.4435 1.4423 1.443 1.443 1.4188 1.4489 1.4207 1.4482 1.448 1.4214 1.4485 1.421 1.4156 1.0961 1.4138 1.0979 1.523 1.3832 1.0963 1.3836 1.0965 1.0965 1.0965 1.4113 1.0963 1.4118 1.0963 1.0954 1.1107 1.1046 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 18 3 3 4 2 2 6 2 2 8 2 2 9 3 3 13 3 3 14 4 4 10 5 5 10 8 8 9 4 4 14 5 5 13 6 6 12 7 7 11 6 6 17 7 7 17 15 15 16 1 1 1 10 10 28 1 2 2 2 3 3 3 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 16 16 16 17 17 17 18 18 18 18 18 18 30 4 5 5 6 7 7 8 11 11 9 12 12 13 15 15 14 16 16 10 19 19 10 20 20 9 18 18 14 21 21 13 22 22 12 23 23 11 24 24 17 25 25 17 26 26 16 27 27 10 28 29 28 29 29 108.617 120.244 120.1936 119.5623 120.0763 120.0498 119.874 119.3382 118.5653 122.0965 119.1274 118.6374 122.2342 118.6515 119.1449 122.2036 118.6605 119.1255 122.214 121.112 119.8963 118.9915 121.3071 119.0036 119.6894 119.5495 120.0703 120.379 121.2094 118.3289 120.4617 121.19 118.4194 120.3905 121.2511 118.3463 120.4027 121.271 118.3254 120.4036 120.6319 119.2538 120.1143 120.6591 119.259 120.0819 120.5647 119.7222 119.7131 113.2505 111.0543 103.4067 109.9678 111.0511 107.8284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 30 30 30 4 4 5 5 3 3 5 5 3 3 4 4 2 2 7 7 2 2 6 6 2 2 11 11 2 2 8 8 2 2 12 12 2 2 9 9 3 3 15 15 3 3 13 13 3 3 16 16 3 3 14 14 4 4 19 19 5 5 20 20 8 8 8 9 9 9 4 4 21 21 5 5 22 22 6 6 25 25 7 7 26 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 18 18 18 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 10 10 10 10 10 10 10 10 18 18 18 18 18 18 14 14 14 14 13 13 13 13 17 17 17 17 17 17 17 10 28 29 6 7 6 7 8 11 8 11 9 12 9 12 13 15 13 15 14 16 14 16 10 19 10 19 14 21 14 21 10 20 10 20 13 22 13 22 12 23 12 23 17 25 17 25 11 24 11 24 17 26 17 26 9 18 9 18 8 18 8 18 1 28 29 1 28 29 7 24 7 24 6 23 6 23 16 27 16 27 15 27 15 54.8541 -69.455 175.1398 -179.8885 0.1056 0.018 -179.9878 -179.9553 -0.0622 0.1376 -179.9693 -179.7893 -0.1382 0.1179 179.7689 0.0674 -179.9495 -179.9268 0.0563 -0.0632 179.9591 179.931 -0.0468 0.0376 179.8835 -179.8516 -0.0057 -0.0244 -179.9657 179.8656 -0.0757 -0.5599 179.4972 179.8021 -0.1407 0.1779 -179.9354 179.8176 -0.2958 -0.03 179.9978 179.9875 0.0153 -0.0221 179.964 179.9603 -0.0536 -0.0233 -179.9901 179.9537 -0.013 0.0028 179.9891 -179.9741 0.0122 -0.4698 179.1361 179.683 -0.7111 0.7368 -178.8679 -179.3208 1.0746 37.9717 162.87 -77.8624 -142.4257 -17.5274 101.7401 0.0674 -179.9665 -179.9925 -0.0265 -0.0942 179.8775 -179.9787 -0.007 -0.022 179.9815 179.992 -0.0045 0.0318 -179.9716 -179.9543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.1812999999999 AuxInfo=1/0/N:17,15,16,13,14,12,11,9,8,18,10,6,7,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:30OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5;s8s9;s4;s5;s6s12;s7s11;s6;s7;s15s16;s1s10;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.952689 0.000000 6.328306 1.417011 0.000000 4.448400 1.414443 2.451904 0.000000 4.448686 1.414306 2.451868 2.450100 0.000000 7.126896 2.451854 1.414356 3.743869 2.830811 0.000000 7.126712 2.451918 1.414393 2.830811 3.743849 2.450100 0.000000 3.213413 2.430905 3.727585 1.402490 2.808545 4.882754 4.233234 0.000000 3.213762 2.430814 3.727550 2.808529 1.402483 4.233227 4.882726 2.416600 0.000000 2.378331 2.804069 4.221080 2.428740 2.428776 5.077977 5.077953 1.393785 1.393838 0.000000 5.525024 2.429022 2.806841 1.401370 3.723713 4.221196 2.432329 2.446023 4.209801 3.717631 0.000000 5.525400 2.428922 2.806875 3.723752 1.401373 2.432423 4.221267 4.209821 2.445973 3.717645 4.857900 0.000000 6.769157 2.806839 2.429022 4.221280 2.432374 1.401459 3.723812 5.058825 3.721775 4.861078 5.054609 1.396277 0.000000 6.768864 2.806959 2.429022 2.432418 4.221264 3.723753 1.401376 3.721841 5.058822 4.861086 1.396277 5.054647 4.858000 0.000000 8.488061 3.727575 2.430895 4.882794 4.233222 1.402477 2.808626 6.131911 5.635572 6.444673 5.058821 3.721802 2.446018 4.209904 0.000000 8.487881 3.727583 2.430863 4.233227 4.882726 2.808529 1.402483 5.635584 6.131846 6.444636 3.721748 5.058826 4.209890 2.445978 2.416700 0.000000 9.088151 4.221174 2.804163 5.078069 5.078044 2.428821 2.428857 6.444757 6.444729 7.025242 4.861114 4.861172 3.717772 3.717721 1.393925 1.393885 0.000000 1.422162 4.296163 5.713174 3.792535 3.792597 6.535929 6.535887 2.498437 2.498530 1.492095 4.944266 4.944309 6.198559 6.198540 7.915256 7.915209 8.517337 0.000000 3.290471 3.419904 4.609807 2.161885 3.897211 5.854588 4.874589 1.088712 3.399413 2.150331 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-2.0946 4.1933 5.6620 23.1991 -27.9603 -6.1676 2.8681 0.0878 -11.2114 -4748.0435 -1298.1346 -171.7996 -102.2872 199.7077 5.2557 -0.3522 -27.9161 4.2008 -856.9974 -798.5554 -303.6175 51.0415 2.1417 -13.7216 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 0 220.1812999999999 AuxInfo=1/0/N:17,15,16,13,14,12,11,9,8,18,10,6,7,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:30OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5;s8s9;s4;s5;s6s12;s7s11;s6;s7;s15s16;s1s10;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.147819 0.000000 6.545306 1.436226 0.000000 4.320597 1.443466 2.496950 0.000000 4.904397 1.442310 2.495316 2.493626 0.000000 7.541752 2.494460 1.443020 3.815785 2.884771 0.000000 7.175916 2.494132 1.443025 2.885876 3.814068 2.497799 0.000000 2.938361 2.470537 3.785458 1.418819 2.850285 4.964976 4.304586 0.000000 3.725659 2.468525 3.784209 2.846061 1.420739 4.305353 4.962621 2.444768 0.000000 2.501521 2.857920 4.294146 2.468352 2.470771 5.170654 5.169626 1.415641 1.413777 0.000000 5.249485 2.486565 2.859854 1.448904 3.807425 4.302840 2.468098 2.509379 4.294721 3.805041 0.000000 6.186065 2.485917 2.858861 3.807631 1.448226 2.467696 4.301856 4.298268 2.512127 3.806753 4.972251 0.000000 7.349042 2.857188 2.486473 4.300576 2.467196 1.447952 3.810137 5.137859 3.772431 4.937961 5.161884 1.383586 0.000000 6.579512 2.857093 2.487084 2.467687 4.299331 3.810750 1.448522 3.769836 5.134393 4.936031 1.383194 5.161263 4.973215 0.000000 8.891564 3.784581 2.469942 4.966883 4.306051 1.421417 2.854056 6.228496 5.726491 6.554376 5.141398 3.773116 2.512108 4.302286 0.000000 8.588734 3.783828 2.469355 4.306755 4.964663 2.853442 1.421015 5.725346 6.226245 6.553088 3.773049 5.140035 4.301098 2.512382 2.451770 0.000000 9.347079 4.279874 2.843648 5.159811 5.158219 2.460973 2.461378 6.541164 6.540611 7.137793 4.929446 4.928637 3.798955 3.799951 1.411288 1.411775 0.000000 1.472286 4.380874 5.817084 3.859249 3.863766 6.659283 6.657004 2.546436 2.548776 1.523036 5.055291 5.060369 6.301864 6.297210 8.055977 8.053651 8.660710 0.000000 2.635043 3.466916 4.675245 2.182839 3.946287 5.944943 4.951452 1.096103 3.432431 2.170167 2.749033 5.394340 6.210920 4.125984 7.144050 6.356505 7.314831 2.733787 0.000000 4.040929 3.460996 4.667460 3.943933 2.176344 4.942038 5.938101 3.439202 1.097894 2.177548 5.392583 2.738361 4.115857 6.206442 6.347272 7.135765 7.305717 2.751540 4.336399 0.000000 5.085986 3.472405 3.956105 2.192914 4.681882 5.399115 3.465095 2.733325 4.923241 4.143926 1.096343 5.943238 6.227653 2.157027 6.213458 4.666356 5.910477 5.152592 2.515531 6.004764 0.000000 6.376551 3.472262 3.955287 4.682538 2.193445 3.464368 5.398303 4.928076 2.738191 4.147014 5.943783 1.096506 2.156761 6.227382 4.665852 6.212054 5.909312 5.160419 6.005602 2.505581 6.862720 0.000000 8.308130 3.953592 3.472315 5.397018 3.464175 2.192375 4.685420 6.209787 4.665852 5.918002 6.228203 2.156879 1.096493 5.945172 2.736428 4.931149 4.141623 7.214474 7.289929 4.826163 7.302971 2.493205 0.000000 7.364360 3.953449 3.472653 3.464643 5.395725 4.685685 2.192622 4.662820 6.206221 5.915993 2.156502 6.227439 5.944875 1.096452 4.931874 2.736575 4.142312 7.209146 4.836892 7.285779 2.493900 7.302545 6.864986 0.000000 9.698116 4.668572 3.462618 5.942011 4.944842 2.178408 3.950385 7.138153 6.349664 7.320198 6.212368 4.119560 2.742029 5.398622 1.096340 3.444011 2.178598 8.786919 8.099370 6.827814 7.291810 4.829509 2.508352 6.011668 0.000000 9.202061 4.667929 3.462169 4.945535 5.939915 3.949764 2.178099 6.347927 7.135593 7.318715 4.119417 6.211044 5.397430 2.742273 3.443706 1.096335 2.178685 8.783732 6.837838 8.091783 4.830198 7.290472 6.010871 2.508525 4.347147 0.000000 10.432428 5.375302 3.939076 6.228324 6.226876 3.450078 3.450250 7.619925 7.619607 8.233219 5.901088 5.900602 4.682571 4.683231 2.173628 2.173968 1.095428 9.756131 8.367323 8.358126 6.831890 6.830992 4.840794 4.841070 2.504460 2.504258 0.000000 2.139233 4.876775 6.287910 4.626487 4.059356 6.936697 7.284169 3.443252 2.645643 2.169963 5.925569 5.026642 6.359292 7.090896 8.355480 8.640383 9.105138 1.110726 3.779719 2.398598 6.128332 4.896777 7.163850 8.056579 8.981345 9.447785 10.194347 0.000000 2.035186 4.879826 6.289482 4.293242 4.418708 7.151951 7.074990 2.990810 3.162930 2.179096 5.398325 5.595567 6.817137 6.655439 8.531005 8.467334 9.104855 1.104624 3.017200 3.328583 5.413850 5.684451 7.722422 7.525520 9.268951 9.165517 10.193522 1.790307 0.000000 0.991153 5.022288 6.366535 4.252962 4.808242 7.339689 6.988962 3.011928 3.736615 2.653090 5.158907 6.050806 7.166649 6.430947 8.662414 8.372334 9.111546 2.020326 2.814202 4.081005 5.045518 6.266317 8.114387 7.213729 9.460447 8.985944 10.183482 2.461614 2.868706 0.000000 0.9472011 0.2918357 0.2252154 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= 198 198 198 198 198 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 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= 7994 LenP2D= 27028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.24D-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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -729.044925521535 -729.130445314228 -0.085519792693 -729.265030716403 -0.134585402174 -729.274151240204 -0.009120523801 -729.277338823076 -0.003187582873 -729.281156699216 -0.003817876139 -729.281217020456 -0.000060321240 -729.281238065353 -0.000021044897 -729.280958755494 0.000279309859 -729.280959270798 -0.000000515304 -729.280959169714 0.000000101084 -729.280959570995 -0.000000401281 -729.280959587142 -0.000000016147 -729.280959587851 -0.000000000708 -729.280959588014 -0.000000000163 -729.280959588025 -0.000000000011 -729.280959588081 -0.000000000056 -729.280959588 17 7.268887590910e+02 -4.074111298507e+03 1.429081044039e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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. 7.52653889e-01 3.93090250e-01 -2.23174063e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 6 6 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 -0.026502891 -0.016205369 0.022959145 0.010002068 0.000242670 0.000414557 -0.009265533 0.000132799 -0.000771483 -0.016139079 0.002891648 0.000206118 -0.014978434 -0.002251633 0.001100146 0.014839415 -0.002876376 0.000807462 0.015107803 0.003086086 0.000864396 -0.003109206 -0.006002948 -0.000557054 -0.004350727 0.005067752 -0.000081624 -0.005707721 -0.002297091 -0.011043047 0.031900085 -0.026219657 0.001680168 0.031657490 0.025836345 0.001689790 -0.031411423 0.025906550 -0.001867320 -0.031801911 -0.026048205 -0.001923965 0.011716960 0.005964600 0.000727666 0.011455245 -0.006141882 0.000686422 0.008698670 0.000200447 0.000481100 0.003124017 0.004437459 -0.017740132 -0.002188092 -0.004696307 -0.000276351 -0.001958311 0.005894846 -0.001696953 -0.004755992 -0.003329302 -0.000226025 -0.004717010 0.003473932 -0.000305836 0.004775235 0.003328579 0.000299623 0.004760403 -0.003349598 0.000317201 0.000397425 0.006297727 0.000025388 0.000346759 -0.006246878 0.000038385 0.006172565 -0.000002076 0.000340232 -0.000459060 0.008338794 -0.009281255 -0.003155484 -0.005662997 0.002180403 0.005546735 0.010230086 0.010952843 0.031900085 0.011142751 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -729.299556668008 -729.300101047483 -0.000544379475 -729.300078506916 0.000022540567 -729.300111814277 -0.000033307361 -729.300111794375 0.000000019902 -729.300006793589 0.000105000786 -729.300007134381 -0.000000340792 -729.300006797514 0.000000336867 -729.300007361002 -0.000000563489 -729.300007371304 -0.000000010301 -729.300007371957 -0.000000000653 -729.300007372019 -0.000000000063 -729.300007372024 -0.000000000005 -729.300007372 13 7.255751018682e+02 -4.030123214660e+03 1.407947123490e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 1.13238 0.85948 0.94894 0.90586 1.25304 1.18246 0.99465 0.49622 0.44717 0.21991 1.17430 0.81364 0.74680 0.51348 0.92112 0.91810 0.78036 -0.07223 -0.02424 0.21799 1.17430 0.81364 0.74689 0.50754 0.92059 0.91868 0.77951 -0.04683 -0.04651 0.21778 1.17434 0.81378 0.75427 0.43638 0.92808 0.91448 0.76859 -0.17729 -0.29646 0.20726 1.17434 0.81379 0.75445 0.43353 0.92622 0.91537 0.76968 -0.14657 -0.32103 0.20221 1.17434 0.81381 0.75510 0.43805 0.92636 0.91407 0.77046 -0.15786 -0.31611 0.20601 1.17434 0.81381 0.75511 0.43807 0.92663 0.91393 0.77011 -0.14436 -0.32797 0.20426 1.17434 0.81389 0.74496 0.60932 0.92070 0.93861 0.76125 0.14814 0.24889 0.24915 1.17435 0.81390 0.74462 0.60611 0.91873 0.93160 0.76972 0.20720 0.25530 0.26124 1.17439 0.81396 0.75425 0.40967 0.90210 0.92352 0.76328 -0.12537 -0.24128 0.23067 1.17437 0.81397 0.74986 0.57093 0.93468 0.92176 0.75783 0.17675 0.13929 0.24961 1.17437 0.81397 0.74959 0.56966 0.93278 0.92213 0.76015 0.17335 0.14054 0.25213 1.17437 0.81397 0.75001 0.56890 0.93449 0.92143 0.75755 0.19049 0.12021 0.24996 1.17437 0.81397 0.75012 0.56815 0.93318 0.92257 0.75774 0.18389 0.12419 0.25079 1.17437 0.81400 0.75081 0.56626 0.91730 0.93570 0.75998 0.09004 0.20147 0.25360 1.17437 0.81400 0.75083 0.56672 0.91674 0.93630 0.75982 0.08760 0.20371 0.25369 1.17440 0.81413 0.75327 0.53441 0.94144 0.91420 0.75389 0.14969 -0.03869 0.24509 1.17438 0.81416 0.73915 0.66509 0.86722 0.85655 0.87489 0.12027 0.15810 0.17789 0.51218 0.20827 0.51542 0.23876 0.51549 0.24341 0.51577 0.24650 0.51548 0.24765 0.51544 0.24759 0.51578 0.24268 0.51576 0.24252 0.51616 0.25683 0.51552 0.28570 0.51305 0.25204 0.48889 0.17239 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 C C 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 -0.440112 0.010680 0.014418 0.476563 0.478018 0.475758 0.476057 -0.609254 -0.682776 0.394797 -0.489048 -0.488662 -0.481373 -0.478968 -0.463531 -0.463784 -0.241817 -0.447696 0.279550 0.245821 0.241099 0.237735 0.236874 0.236966 0.241541 0.241720 0.227010 0.198784 0.234911 0.338720 0.00000 5.82284451e-01 4.62581725e-01 2.16187845e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4800 1.1758 0.5495 1.9685 -102.8127 -91.1690 -107.2664 -7.1939 -1.2083 -1.6765 -2.3967 9.2470 -6.8503 -7.1939 -1.2083 -1.6765 137.1467 1.9751 10.1828 19.0060 41.4711 10.1213 -22.5318 -3.7753 1.4378 0.4329 -4911.7117 -1373.1593 -151.0475 -286.0785 -23.5891 -68.2934 36.9568 -55.9275 56.1887 -963.7204 -752.6139 -315.3984 4.3367 -5.1924 -5.3079 0 -729.3000074 8.263E-9 2.853E-5 -1.7818902,6.8749237,-5.0930335,-5.3485107,-0.8983463,-1.2464442 C01 [X(C17H12O1)] 0.5822845 0.4625817 0.2161878 @ -0.000030119 -0.000125919 0.000082625 -0.000047475 -0.000011327 -0.000008959 0.000049296 -0.000002604 -0.000000393 0.000052801 0.000041015 0.000014260 -0.000003345 -0.000033815 0.000008782 -0.000014369 -0.000034574 0.000005383 -0.000036101 0.000024056 -0.000003515 -0.000012968 -0.000024138 -0.000022135 0.000007058 0.000009105 0.000005584 -0.000002522 -0.000023975 -0.000017662 -0.000022897 0.000000808 -0.000000774 -0.000005351 0.000010241 0.000002762 0.000012695 0.000005241 -0.000000979 0.000013769 -0.000005266 0.000000039 -0.000018674 0.000014132 0.000003839 -0.000005203 -0.000014008 0.000003850 0.000009751 -0.000017663 0.000002755 0.000069219 0.000116315 -0.000090402 -0.000007677 0.000018182 -0.000001721 0.000005954 0.000008701 -0.000005098 -0.000003397 0.000003402 -0.000008233 0.000006708 -0.000001661 0.000004405 0.000002318 -0.000006078 0.000005977 -0.000008282 0.000000923 -0.000002245 0.000006905 -0.000013521 0.000006186 -0.000000072 -0.000000021 0.000000125 -0.000004252 -0.000007566 0.000003445 0.000002732 0.000014188 -0.000000991 0.000013301 0.000022165 0.000018198 -0.000029804 0.000033663 -0.000005107 220.1812999999999 AuxInfo=1/0/N:17,15,16,13,14,12,11,9,8,18,10,6,7,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:30OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5;s8s9;s4;s5;s6s12;s7s11;s6;s7;s15s16;s1s10;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000146932 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C17H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1812999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,12,11,9,8,18,10,6,7,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:30OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5;s8s9;s4;s5;s6s12;s7s11;s6;s7;s15s16;s1s10;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22489.inp" -scrdir="/scratch/" chk=000146932-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 000146932 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 12 12 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 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 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| 0.000136 0.000040 0.005221 0.000989 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.258939e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1167.3010013271 204 480 204 61 61 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 0 220.1812999999999 AuxInfo=1/0/N:17,15,16,13,14,12,11,9,8,18,10,6,7,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:30OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5;s8s9;s4;s5;s6s12;s7s11;s6;s7;s15s16;s1s10;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.147818 0.000000 6.545306 1.436226 0.000000 4.320596 1.443466 2.496950 0.000000 4.904398 1.442310 2.495315 2.493627 0.000000 7.541752 2.494460 1.443019 3.815785 2.884771 0.000000 7.175915 2.494132 1.443025 2.885876 3.814068 2.497799 0.000000 2.938362 2.470536 3.785457 1.418818 2.850285 4.964976 4.304585 0.000000 3.725659 2.468525 3.784209 2.846061 1.420740 4.305354 4.962620 2.444768 0.000000 2.501522 2.857919 4.294145 2.468351 2.470771 5.170654 5.169625 1.415641 1.413777 0.000000 5.249485 2.486565 2.859853 1.448904 3.807425 4.302840 2.468097 2.509378 4.294721 3.805040 0.000000 6.186065 2.485916 2.858861 3.807631 1.448225 2.467696 4.301856 4.298267 2.512126 3.806753 4.972251 0.000000 7.349042 2.857189 2.486473 4.300576 2.467196 1.447952 3.810138 5.137859 3.772432 4.937961 5.161883 1.383586 0.000000 6.579512 2.857093 2.487083 2.467687 4.299331 3.810749 1.448521 3.769835 5.134393 4.936030 1.383193 5.161263 4.973215 0.000000 8.891564 3.784582 2.469943 4.966884 4.306051 1.421418 2.854056 6.228496 5.726492 6.554376 5.141398 3.773117 2.512108 4.302285 0.000000 8.588735 3.783828 2.469355 4.306756 4.964663 2.853442 1.421015 5.725345 6.226245 6.553088 3.773049 5.140035 4.301098 2.512382 2.451770 0.000000 9.347079 4.279875 2.843648 5.159811 5.158219 2.460973 2.461378 6.541163 6.540611 7.137792 4.929445 4.928638 3.798956 3.799951 1.411288 1.411775 0.000000 1.472286 4.380873 5.817084 3.859249 3.863767 6.659283 6.657003 2.546436 2.548776 1.523037 5.055291 5.060369 6.301864 6.297210 8.055978 8.053651 8.660711 0.000000 2.635043 3.466916 4.675245 2.182838 3.946287 5.944943 4.951452 1.096103 3.432431 2.170167 2.749034 5.394340 6.210920 4.125984 7.144050 6.356505 7.314831 2.733787 0.000000 4.040929 3.460996 4.667460 3.943933 2.176344 4.942038 5.938101 3.439202 1.097894 2.177548 5.392583 2.738361 4.115857 6.206442 6.347273 7.135765 7.305717 2.751541 4.336399 0.000000 5.085986 3.472405 3.956105 2.192915 4.681882 5.399115 3.465095 2.733325 4.923241 4.143925 1.096344 5.943238 6.227653 2.157027 6.213458 4.666356 5.910477 5.152592 2.515532 6.004764 0.000000 6.376550 3.472262 3.955287 4.682538 2.193444 3.464369 5.398303 4.928076 2.738191 4.147013 5.943782 1.096506 2.156761 6.227381 4.665853 6.212054 5.909312 5.160419 6.005601 2.505581 6.862720 0.000000 8.308130 3.953592 3.472314 5.397017 3.464174 2.192375 4.685420 6.209787 4.665852 5.918001 6.228202 2.156880 1.096493 5.945171 2.736428 4.931149 4.141624 7.214474 7.289928 4.826163 7.302971 2.493205 0.000000 7.364359 3.953449 3.472654 3.464643 5.395725 4.685685 2.192622 4.662820 6.206221 5.915992 2.156502 6.227438 5.944875 1.096452 4.931874 2.736575 4.142312 7.209146 4.836892 7.285779 2.493899 7.302545 6.864986 0.000000 9.698116 4.668573 3.462619 5.942012 4.944842 2.178409 3.950385 7.138153 6.349665 7.320198 6.212368 4.119561 2.742029 5.398622 1.096341 3.444011 2.178599 8.786920 8.099370 6.827814 7.291810 4.829509 2.508352 6.011668 0.000000 9.202060 4.667929 3.462169 4.945535 5.939915 3.949763 2.178099 6.347927 7.135593 7.318714 4.119416 6.211044 5.397430 2.742273 3.443705 1.096335 2.178684 8.783732 6.837838 8.091783 4.830198 7.290472 6.010871 2.508525 4.347147 0.000000 10.432428 5.375302 3.939076 6.228325 6.226876 3.450078 3.450250 7.619925 7.619607 8.233219 5.901088 5.900603 4.682571 4.683231 2.173627 2.173968 1.095428 9.756132 8.367323 8.358126 6.831890 6.830992 4.840793 4.841071 2.504460 2.504258 0.000000 2.139233 4.876775 6.287910 4.626487 4.059356 6.936698 7.284169 3.443252 2.645643 2.169964 5.925569 5.026642 6.359293 7.090896 8.355481 8.640383 9.105138 1.110726 3.779719 2.398597 6.128332 4.896777 7.163850 8.056579 8.981345 9.447785 10.194347 0.000000 2.035187 4.879826 6.289482 4.293241 4.418708 7.151951 7.074989 2.990810 3.162930 2.179096 5.398325 5.595567 6.817137 6.655439 8.531006 8.467333 9.104855 1.104623 3.017200 3.328583 5.413850 5.684450 7.722421 7.525519 9.268951 9.165516 10.193522 1.790307 0.000000 0.991152 5.022288 6.366535 4.252962 4.808243 7.339689 6.988962 3.011929 3.736615 2.653090 5.158908 6.050806 7.166649 6.430947 8.662414 8.372335 9.111546 2.020326 2.814202 4.081004 5.045518 6.266316 8.114387 7.213729 9.460448 8.985944 10.183482 2.461614 2.868705 0.000000 C17H12O 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 0 220.1812999999999 AuxInfo=1/0/N:17,15,16,13,14,12,11,9,8,18,10,6,7,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:30OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5;s8s9;s4;s5;s6s12;s7s11;s6;s7;s15s16;s1s10;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9472012 0.2918357 0.2252154 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= 7994 LenP2D= 27028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.24D-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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -729.089216182001 -729.165598592649 -0.076382410648 -729.283232685773 -0.117634093123 -729.292177691894 -0.008945006121 -729.297052993226 -0.004875301332 -729.299855342338 -0.002802349112 -729.299926279824 -0.000070937486 -729.299942531980 -0.000016252156 -729.300057631651 -0.000115099671 -729.300057524458 0.000000107193 -729.300057901224 -0.000000376766 -729.300057992921 -0.000000091697 -729.300058019639 -0.000000026718 -729.300058020520 -0.000000000881 -729.300058020654 -0.000000000134 -729.300058020665 -0.000000000011 -729.300058021 16 7.255749300858e+02 -4.030123186272e+03 1.407947196839e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940944. 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= 9.38D-15 1.08D-09 XBig12= 1.49D+03 3.26D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.38D-15 1.08D-09 XBig12= 3.39D+02 3.61D+00. 90 vectors produced by pass 2 Test12= 9.38D-15 1.08D-09 XBig12= 2.77D+00 2.07D-01. 90 vectors produced by pass 3 Test12= 9.38D-15 1.08D-09 XBig12= 1.30D-03 4.55D-03. 73 vectors produced by pass 4 Test12= 9.38D-15 1.08D-09 XBig12= 2.32D-07 7.84D-05. 13 vectors produced by pass 5 Test12= 9.38D-15 1.08D-09 XBig12= 3.56D-11 7.28D-07. 2 vectors produced by pass 6 Test12= 9.38D-15 1.08D-09 XBig12= 6.66D-15 6.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 448 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.165 -5.033 207.568 7.005 0.540 78.913 792.132 -16.056 474.921 24.234 2.790 123.700 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2063.300S 2017-07-20T12:07:10.000+02:00 -18.76211 -9.95028 -9.92228 -9.92134 -9.92106 -9.92088 -9.91993 -9.91967 -9.91932 -9.91228 -9.91187 -9.91147 -9.91131 -9.91117 -9.91083 -9.91026 -9.91016 -9.90731 -0.92829 -0.81596 -0.77861 -0.75793 -0.73273 -0.69899 -0.68338 -0.67739 -0.64590 -0.62041 -0.57266 -0.56785 -0.55779 -0.55405 -0.49006 -0.47518 -0.46998 -0.46170 -0.44577 -0.43619 -0.41884 -0.39936 -0.39270 -0.39083 -0.38427 -0.37398 -0.36963 -0.35978 -0.35403 -0.34921 -0.33542 -0.32467 -0.32410 -0.30912 -0.29809 -0.28446 -0.27648 -0.26732 -0.25185 -0.23348 -0.22687 -0.21015 -0.18448 -0.08880 -0.05998 -0.04348 -0.02218 0.00367 0.05013 0.05323 0.08303 0.09427 0.09922 0.10720 0.11099 0.11518 0.12602 0.12739 0.12947 0.14112 0.15629 0.16066 0.16279 0.17615 0.17926 0.18533 0.20011 0.21010 0.21321 0.22465 0.23190 0.23872 0.24836 0.25255 0.25913 0.26635 0.27173 0.28044 0.28574 0.28770 0.29338 0.30652 0.31061 0.32017 0.32556 0.32876 0.32990 0.33524 0.34564 0.35468 0.35608 0.36045 0.36399 0.36735 0.37444 0.38059 0.38294 0.38672 0.39671 0.40177 0.40367 0.41285 0.42155 0.43238 0.43942 0.44049 0.44542 0.46095 0.46551 0.47287 0.48805 0.50145 0.51419 0.53033 0.53530 0.55785 0.55940 0.56428 0.60398 0.62223 0.62324 0.63540 0.64379 0.65201 0.65530 0.67403 0.67677 0.68246 0.69544 0.70356 0.71716 0.76610 0.77716 0.83703 0.84345 0.84983 0.86798 0.88178 0.91783 0.93620 0.94713 0.96524 0.96768 0.97442 0.99423 0.99984 1.00622 1.02696 1.03078 1.05253 1.08170 1.10498 1.12959 1.13509 1.15658 1.19600 1.19683 1.21957 1.22812 1.24413 1.26392 1.29026 1.35176 1.38380 1.41189 1.43594 1.46164 1.60872 22.23939 22.47540 22.50233 22.51433 22.57243 22.60021 22.60758 22.62930 22.64439 22.69067 22.69997 22.73655 22.75836 22.77278 22.77827 22.78615 22.82272 41.47227 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 C C 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 -0.440129 0.010848 0.014600 0.476440 0.477872 0.475616 0.475920 -0.609301 -0.682770 0.394901 -0.489012 -0.488682 -0.481335 -0.478985 -0.463473 -0.463770 -0.241841 -0.447633 0.279568 0.245807 0.241105 0.237745 0.236881 0.236977 0.241537 0.241719 0.227024 0.198765 0.234891 0.338716 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 C C C C C C C C C C C C C C C C C -0.101413 0.010848 0.014600 0.476440 0.477872 0.475616 0.475920 -0.329733 -0.436963 0.394901 -0.247908 -0.250937 -0.244454 -0.242009 -0.221937 -0.222051 -0.014816 -0.013976 0.00000 6.03070195e-01 4.17996507e-01 2.47642868e-01 3.21164770e+02 -5.03323984e+00 2.07567601e+02 7.00532752e+00 5.40468251e-01 7.89126283e+01 -6.7717 -3.8953 -0.0007 -0.0005 0.0004 11.4941 38.6391 70.8807 137.3427 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 38.5953 70.8755 137.3420 153.7540 188.7442 218.8619 247.2343 270.3871 325.0223 363.5968 378.8744 398.5195 441.3715 465.3994 493.1202 500.6038 507.3673 526.7689 539.8447 552.5877 570.7555 596.2285 648.2367 695.4990 733.0597 749.1833 759.4174 769.8388 809.2104 823.8588 830.3479 865.6986 894.8266 906.9423 923.2893 933.3142 965.4047 976.8602 981.8503 986.1630 989.3162 991.1544 1002.1777 1079.4709 1120.4748 1139.9862 1159.0643 1173.1610 1173.8943 1190.7612 1218.5664 1244.3327 1255.3263 1291.5734 1302.0823 1338.3023 1360.1889 1380.3861 1386.9158 1421.5967 1433.1674 1434.5719 1443.6273 1464.1392 1467.4314 1485.2102 1497.4972 1567.1565 1597.2543 1606.4900 1612.5826 1640.0127 2956.8531 3047.9367 3111.3196 3119.1936 3120.5391 3122.8719 3132.0170 3138.2658 3144.1688 3145.8164 3157.0291 3555.0648 4.3461 3.7393 5.2977 4.2023 3.2708 3.8976 3.4699 3.7462 3.9951 1.8536 2.6144 3.4125 5.1380 6.7458 5.0056 3.7697 3.9682 4.0502 2.9901 6.8095 4.6543 4.0831 4.4377 3.7065 2.5009 5.6849 4.3179 1.2995 4.9421 1.4172 1.6947 3.0460 1.7937 1.4549 1.5042 4.0625 2.3192 1.4749 3.1906 1.3945 7.0792 1.4564 3.0481 1.9563 2.4812 1.5262 1.1246 1.2619 1.2707 1.2473 1.7358 1.4843 1.8273 1.9188 1.7437 2.9028 1.3534 2.1315 3.1544 2.2139 4.4361 6.5067 3.1923 4.1919 1.1274 5.2528 4.0858 4.5604 8.1502 6.4916 6.0840 7.6143 1.0674 1.0949 1.0912 1.0861 1.0862 1.0860 1.0918 1.0915 1.0981 1.0979 1.0989 1.0661 0.0038 0.0111 0.0589 0.0585 0.0687 0.1100 0.1250 0.1614 0.2487 0.1444 0.2211 0.3193 0.5897 0.8609 0.7171 0.5566 0.6019 0.6622 0.5134 1.2251 0.8933 0.8552 1.0987 1.0563 0.7918 1.8800 1.4672 0.4538 1.9067 0.5668 0.6884 1.3450 0.8462 0.7051 0.7555 2.0850 1.2735 0.8292 1.8122 0.7991 4.0823 0.8430 1.8037 1.3431 1.8353 1.1686 0.8901 1.0233 1.0317 1.0420 1.5186 1.3541 1.6965 1.8859 1.7418 3.0632 1.4753 2.3929 3.5749 2.6360 5.3684 7.8896 3.9198 5.2945 1.4304 6.8268 5.3983 6.5991 12.2509 9.8709 9.3214 12.0664 5.4986 5.9931 6.2234 6.2260 6.2320 6.2398 6.3101 6.3339 6.3956 6.4015 6.4531 7.9386 2.8110 1.7774 0.3398 0.5637 5.1054 12.1174 1.0739 8.9209 24.0964 151.1204 52.1411 0.7577 14.2379 3.7333 3.6701 2.1955 1.9520 1.1787 0.0244 2.5850 2.6406 1.6942 4.6411 0.0649 50.4559 0.1676 3.5743 5.5829 3.8040 1.1559 4.4922 30.1005 110.0041 28.5425 3.7068 27.9352 8.2750 4.1252 36.0146 0.2073 1.3944 3.4162 12.6375 2.7225 0.0990 7.5201 16.7979 16.3707 7.0726 18.1363 2.5252 0.1738 4.2494 3.7315 5.8230 0.6747 52.8005 7.5807 4.3590 5.2614 2.1507 0.1305 7.4931 1.4933 6.0088 0.3220 0.3332 0.0239 0.0924 2.6560 21.4956 1.5383 65.3892 17.9625 12.1835 2.8128 1.2869 0.0918 13.6142 1.0982 45.4454 21.2407 41.9629 8.8536 8 6 6 6 6 6 6 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