Gaussian 09 GINC-KIMIK2097 CBGUSER 000121796 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 194.12259999999992 0 1 AuxInfo=1/0/N:15,13,14,10,11,7,8,9,5,6,12,4,2,3,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:28OO1O1NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s2s5;s7;s8s10;s1s3s4;s4;s4;s9;s7;s8;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22248.inp" -scrdir="/scratch/" chk=000121796.chk nprocshared=8 mem=21GB #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 000121796 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 5 6 7 7 8 8 9 10 10 11 13 13 13 14 14 14 15 15 15 6 12 9 12 12 13 14 6 7 9 8 10 16 11 17 15 11 18 19 20 21 22 23 24 25 26 27 28 1.3986 1.3981 1.2462 1.2305 1.3994 1.4558 1.4593 1.3769 1.3949 1.4563 1.3778 1.395 1.0865 1.3949 1.0855 1.5238 1.3947 1.0861 1.0861 1.0928 1.0939 1.0938 1.0916 1.0939 1.094 1.0934 1.0927 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 12 12 13 6 6 7 1 1 5 5 5 10 6 6 11 2 2 5 7 7 11 8 8 10 1 1 3 4 4 4 20 20 21 4 4 4 23 23 24 9 9 9 26 26 27 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 13 14 14 7 9 9 5 8 8 10 16 16 11 17 17 5 15 15 11 18 18 10 19 19 3 4 4 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 114.1752 120.1673 123.7986 116.0338 118.7202 122.1615 119.1183 119.6042 117.8276 122.5682 120.0013 121.7157 118.2771 118.7121 121.3167 119.9712 121.3762 118.4195 120.2044 120.0012 120.02 119.9784 119.9971 119.9982 120.0047 123.3361 112.4345 124.2294 111.7095 108.7746 108.7783 108.9813 108.9891 109.5862 112.6125 108.5867 108.5758 108.8065 108.7808 109.4409 110.8376 109.617 108.9866 110.4572 107.4203 109.4756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 13 13 14 14 12 12 12 14 14 14 12 12 12 13 13 13 7 7 9 9 6 6 9 9 6 6 7 7 1 1 5 5 5 5 16 16 6 6 17 17 2 2 2 5 5 5 7 7 18 18 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 6 6 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 15 15 15 15 15 15 11 11 11 11 5 8 3 4 1 3 1 3 20 21 22 20 21 22 23 24 25 23 24 25 1 8 1 8 10 16 10 16 2 15 2 15 11 17 11 17 11 18 11 18 10 19 10 19 26 27 28 26 27 28 8 19 8 19 90.0665 -90.0034 -0.006 179.9988 179.9978 0.0027 -0.1789 179.826 -0.2184 -120.5569 120.1321 179.9449 59.6065 -59.7045 0.3129 -120.2511 120.8372 -179.8571 59.5789 -59.3328 179.9253 -0.0013 -0.0145 -179.9411 0.0016 -179.1036 179.9433 0.8381 29.9158 -150.0584 -150.0238 30.002 -179.922 -0.0114 0.0058 179.9165 -0.0065 -179.7884 179.1292 -0.6527 -0.0106 179.9367 -179.9225 0.0248 -146.7796 91.0344 -28.7637 33.1953 -88.9907 151.2112 0.0111 -179.9362 179.7931 -0.1542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34807 LenC2= 6299 LenP2D= 21134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.17D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00124 0.00332 0.00688 0.01035 0.01232 0.01644 0.01932 0.02087 0.02155 0.02158 0.02168 0.02176 0.02258 0.02266 0.02285 0.03320 0.05267 0.06544 0.06877 0.07087 0.07425 0.07535 0.07563 0.07691 0.14847 0.15424 0.15796 0.15951 0.15968 0.15995 0.16001 0.16011 0.16032 0.16084 0.16153 0.16357 0.16674 0.22000 0.22555 0.22986 0.23965 0.24219 0.24737 0.24888 0.25515 0.26185 0.26358 0.30102 0.33188 0.33931 0.34310 0.34346 0.34375 0.34395 0.34465 0.34529 0.34884 0.35125 0.35230 0.35268 0.35325 0.35706 0.36702 0.37361 0.38914 0.40258 0.41167 0.42896 0.45153 0.45879 0.46520 0.47393 0.48413 0.50638 0.57292 0.82930 0.88392 RFO step: Lambda=-4.19772796D-08. 1 2 3 0.00163305 0.00000134 0.00000000 0.00000097 0.00000048 0.00000048 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 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 2.65865 2.73482 2.39703 2.36816 2.58915 2.78127 2.78031 2.70579 2.69283 2.83581 2.66610 2.65930 2.06748 2.66273 2.06728 2.88638 2.67409 2.06876 2.06982 2.07856 2.09297 2.08946 2.07327 2.08879 2.09320 2.08809 2.09039 2.07937 2.06653 2.06102 2.15560 2.03918 2.04335 2.14702 2.09113 2.15693 2.01175 2.11353 2.13076 2.07826 2.07406 2.10021 2.06183 2.12104 2.12929 2.08305 2.07062 2.08647 2.09641 2.10030 2.09147 2.09055 2.10104 2.12986 1.92268 2.22719 1.90332 1.92918 1.92087 1.89865 1.91142 1.90021 1.91988 1.90922 1.92612 1.90926 1.89521 1.90396 1.94336 1.94561 1.88983 1.88158 1.90813 1.89460 0.97085 -2.21778 0.41247 -2.81205 -3.11730 -0.06446 0.28184 -2.94851 0.20926 -1.87724 2.30636 3.11053 1.02404 -1.07555 -0.42404 -2.52157 1.66675 2.97212 0.87459 -1.22027 3.12539 0.03348 0.04659 -3.04532 -0.02891 3.12806 3.05200 -0.07421 0.16099 -3.00424 -2.91616 0.20180 -3.10824 0.04821 -0.01242 -3.13915 0.00300 -3.13558 3.12925 -0.00933 -0.01476 -3.13948 3.11145 -0.01326 -2.20565 1.97553 -0.10740 0.95894 -1.14307 3.05719 0.01943 -3.13915 -3.12519 -0.00057 0.00001 0.00002 0.00002 0.00002 -0.00003 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00006 0.00007 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00005 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00012 -0.00001 0.00005 -0.00003 -0.00001 0.00006 -0.00003 -0.00004 -0.00001 -0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00005 -0.00001 -0.00004 0.00002 -0.00001 0.00000 0.00001 0.00006 -0.00006 0.00029 0.00003 0.00000 -0.00003 -0.00005 0.00006 0.00000 -0.00003 0.00000 0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00012 -0.00009 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00011 0.00003 -0.00011 0.00001 0.00002 0.00002 -0.00002 -0.00004 0.00000 0.00002 0.00003 -0.00011 -0.00012 0.00008 0.00010 -0.00012 0.00011 0.00001 -0.00003 0.00001 0.00002 -0.00028 -0.00024 -0.00082 -0.00049 -0.00013 0.00024 -0.00148 -0.00112 -0.00059 -0.00058 -0.00061 0.00062 0.00063 0.00060 0.00121 0.00133 0.00125 -0.00010 0.00002 -0.00006 0.00015 0.00011 0.00009 0.00005 -0.00006 -0.00009 0.00001 -0.00003 0.00115 0.00135 0.00108 0.00128 -0.00013 -0.00009 -0.00010 -0.00005 -0.00001 0.00002 0.00002 0.00006 0.00003 -0.00003 -0.00002 -0.00007 0.00006 0.00011 0.00001 -0.00014 -0.00009 -0.00019 0.00003 0.00008 -0.00001 0.00004 -0.00002 0.00014 0.00001 -0.00001 0.00000 -0.00001 0.00007 0.00001 0.00001 0.00006 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00002 0.00001 -0.00003 -0.00002 -0.00011 0.00007 -0.00005 0.00004 0.00001 0.00005 -0.00010 0.00004 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00006 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00016 0.00016 -0.00007 0.00004 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00007 0.00007 -0.00006 0.00001 0.00003 0.00009 -0.00011 0.00000 0.00003 0.00005 -0.00006 -0.00055 -0.00055 0.00035 0.00029 -0.00019 -0.00026 0.00011 0.00003 0.00083 0.00085 0.00081 0.00052 0.00055 0.00050 -0.00134 -0.00124 -0.00128 -0.00104 -0.00093 -0.00097 -0.00003 -0.00003 0.00005 0.00006 -0.00006 0.00005 -0.00015 -0.00004 0.00015 0.00000 0.00025 0.00009 0.00010 0.00003 0.00011 0.00003 0.00008 0.00003 -0.00002 -0.00008 -0.00009 -0.00003 -0.00001 0.00004 -0.00058 -0.00061 -0.00047 -0.00043 -0.00046 -0.00032 -0.00001 -0.00006 0.00005 -0.00001 0.00005 0.00002 0.00000 0.00003 -0.00003 -0.00002 0.00013 -0.00002 -0.00002 0.00005 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00006 -0.00002 -0.00007 -0.00001 0.00001 0.00000 -0.00003 0.00004 -0.00018 0.00036 -0.00002 0.00003 -0.00002 0.00000 -0.00004 0.00004 -0.00001 -0.00001 0.00002 -0.00002 0.00003 0.00000 0.00000 0.00006 -0.00006 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00010 -0.00013 0.00005 -0.00006 0.00006 0.00002 -0.00002 -0.00001 0.00002 0.00004 -0.00004 -0.00003 -0.00018 0.00008 0.00013 -0.00003 -0.00001 0.00001 0.00000 0.00006 -0.00003 -0.00083 -0.00079 -0.00047 -0.00020 -0.00032 -0.00003 -0.00137 -0.00108 0.00024 0.00027 0.00020 0.00115 0.00118 0.00111 -0.00013 0.00009 -0.00002 -0.00113 -0.00091 -0.00103 0.00012 0.00008 0.00014 0.00010 -0.00012 -0.00004 -0.00014 -0.00006 0.00130 0.00135 0.00132 0.00138 -0.00003 -0.00006 0.00001 -0.00002 0.00007 0.00005 0.00000 -0.00002 -0.00006 -0.00006 -0.00003 -0.00003 -0.00052 -0.00050 -0.00046 -0.00057 -0.00055 -0.00051 0.00002 0.00002 0.00004 0.00004 2.65869 2.73484 2.39703 2.36820 2.58911 2.78125 2.78044 2.70577 2.69281 2.83586 2.66607 2.65932 2.06749 2.66275 2.06728 2.88636 2.67407 2.06877 2.06982 2.07858 2.09296 2.08945 2.07333 2.08878 2.09313 2.08809 2.09040 2.07937 2.06650 2.06106 2.15542 2.03954 2.04333 2.14705 2.09111 2.15694 2.01171 2.11357 2.13076 2.07825 2.07407 2.10019 2.06186 2.12104 2.12929 2.08311 2.07056 2.08648 2.09641 2.10030 2.09147 2.09054 2.10106 2.12996 1.92255 2.22725 1.90326 1.92924 1.92089 1.89863 1.91141 1.90022 1.91992 1.90917 1.92609 1.90908 1.89529 1.90409 1.94333 1.94560 1.88984 1.88159 1.90820 1.89457 0.97002 -2.21857 0.41200 -2.81225 -3.11761 -0.06448 0.28046 -2.94959 0.20950 -1.87697 2.30656 3.11168 1.02521 -1.07444 -0.42417 -2.52148 1.66673 2.97099 0.87368 -1.22130 3.12550 0.03355 0.04673 -3.04522 -0.02903 3.12802 3.05186 -0.07428 0.16229 -3.00289 -2.91484 0.20317 -3.10827 0.04816 -0.01241 -3.13917 0.00307 -3.13553 3.12925 -0.00935 -0.01482 -3.13954 3.11142 -0.01329 -2.20617 1.97503 -0.10786 0.95836 -1.14362 3.05667 0.01945 -3.13913 -3.12515 -0.00054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000013 0.007620 0.001633 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.851016e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 4 4 4 5 5 5 6 7 7 8 8 9 10 10 11 13 13 13 14 14 14 15 15 15 6 12 9 12 12 13 14 6 7 9 8 10 16 11 17 15 11 18 19 20 21 22 23 24 25 26 27 28 1.4069 1.4472 1.2685 1.2532 1.3701 1.4718 1.4713 1.4318 1.425 1.5006 1.4108 1.4072 1.0941 1.4091 1.094 1.5274 1.4151 1.0947 1.0953 1.0999 1.1076 1.1057 1.0971 1.1053 1.1077 1.105 1.1062 1.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 12 12 13 6 6 7 1 1 5 5 5 10 6 6 11 2 2 5 7 7 11 8 8 10 1 1 3 4 4 4 20 20 21 4 4 4 23 23 24 9 9 9 26 26 27 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 13 14 14 7 9 9 5 8 8 10 16 16 11 17 17 5 15 15 11 18 18 10 19 19 3 4 4 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 118.4034 118.0879 123.5066 116.8366 117.0751 123.015 119.8127 123.5832 115.2646 121.0964 122.0837 119.0758 118.8348 120.3334 118.1343 121.5267 121.9991 119.3497 118.6376 119.5459 120.1156 120.3382 119.8325 119.7796 120.3808 122.0319 110.1613 127.6088 109.0522 110.5339 110.0575 108.7848 109.5161 108.8738 110.0013 109.3901 110.3584 109.3927 108.5874 109.089 111.3464 111.4753 108.2793 107.8068 109.3279 108.5528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 12 12 6 6 13 13 14 14 12 12 12 14 14 14 12 12 12 13 13 13 7 7 9 9 6 6 9 9 6 6 7 7 1 1 5 5 5 5 16 16 6 6 17 17 2 2 2 5 5 5 7 7 18 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 6 6 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 15 15 15 15 15 15 11 11 11 5 8 3 4 1 3 1 3 20 21 22 20 21 22 23 24 25 23 24 25 1 8 1 8 10 16 10 16 2 15 2 15 11 17 11 17 11 18 11 18 10 19 10 19 26 27 28 26 27 28 8 19 8 55.6258 -127.0696 23.6327 -161.1183 -178.608 -3.6931 16.148 -168.937 11.9897 -107.5577 132.1447 178.2205 58.6731 -61.6245 -24.2958 -144.4754 95.4979 170.2899 50.1103 -69.9163 179.0714 1.9182 2.6692 -174.484 -1.6564 179.2247 174.8667 -4.2522 9.224 -172.1302 -167.0837 11.562 -178.0892 2.7624 -0.7114 -179.8599 0.1718 -179.6555 179.2928 -0.5345 -0.8458 -179.8788 178.2732 -0.7598 -126.3744 113.1893 -6.1538 54.9432 -65.4932 175.1638 1.1131 -179.8598 -179.06 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.12259999999992 AuxInfo=1/0/N:15,13,14,10,11,7,8,9,5,6,12,4,2,3,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:28OO1O1NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s2s5;s7;s8s10;s1s3s4;s4;s4;s9;s7;s8;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.682494 0.000000 2.315085 3.869567 0.000000 2.325071 3.870696 2.325858 0.000000 2.398948 2.358753 3.279197 4.400035 0.000000 1.398644 2.897536 2.658665 3.588358 1.376946 0.000000 3.667144 3.551542 4.266939 5.705771 1.394880 2.384861 0.000000 2.377772 4.256558 3.263885 4.371474 2.415972 1.377828 2.789612 0.000000 2.843136 1.246211 3.634366 4.356096 1.456308 2.480250 2.458355 3.755737 0.000000 4.152606 4.734602 4.677998 6.247271 2.416124 2.754075 1.395001 2.415809 3.741403 0.000000 3.653401 5.016825 4.255300 5.683836 2.789853 2.385499 2.415983 1.394857 4.246046 1.394720 0.000000 1.398056 3.289344 1.230535 1.399351 3.177033 2.347837 4.403136 3.153827 3.411175 4.895034 4.386509 0.000000 3.688723 4.991646 2.833429 1.455847 5.546505 4.819704 6.790403 5.518439 5.414933 7.323060 6.767564 2.474916 0.000000 2.745820 4.029389 3.660936 1.459306 4.971921 4.144463 6.330250 4.939328 4.824402 6.898308 6.304716 2.521840 2.472646 0.000000 4.268607 2.383846 4.494160 5.479999 2.583758 3.806690 2.976509 4.957943 1.523842 4.348028 5.173572 4.564722 6.304313 6.079250 0.000000 4.565872 3.859123 5.057120 6.503950 2.172487 3.383692 1.086521 3.875710 2.697318 2.136034 3.388618 5.243751 7.536210 7.119888 2.670894 0.000000 2.613336 4.946562 3.453756 4.253371 3.399791 2.152082 3.875104 1.085493 4.631557 3.399283 2.153302 3.238126 5.345879 4.744282 5.908408 4.961159 0.000000 5.238704 5.666892 5.649180 7.315825 3.400491 3.840188 2.154467 3.399935 4.611296 1.086116 2.153772 5.951197 8.354820 7.984367 4.982247 2.453192 4.296025 0.000000 4.529033 6.083511 5.018401 6.446462 3.875947 3.373014 3.400264 2.154087 5.332129 2.154033 1.086095 5.197522 7.474418 7.057543 6.228817 4.280857 2.480149 2.480550 0.000000 3.948639 5.241050 2.414160 2.119130 5.481491 4.837496 6.602073 5.459013 5.430442 7.087645 6.583506 2.570663 1.092807 3.415494 6.157550 7.316668 5.353090 8.062942 7.261812 0.000000 4.286601 5.038300 3.579581 2.083568 6.002399 5.456074 7.292397 6.322991 5.605864 7.983108 7.558529 3.180596 1.093910 2.722602 6.361345 7.935568 6.250019 9.017293 8.340266 1.780033 0.000000 4.285018 5.892413 3.575240 2.083524 6.345985 5.453369 7.571589 5.965506 6.345326 7.969648 7.255725 3.178026 1.093790 2.723344 7.323875 8.389787 5.598637 9.001296 7.853405 1.780022 1.787517 0.000000 2.295965 3.558532 3.891415 2.132139 4.451813 3.625301 5.779905 4.422398 4.385693 6.330187 5.757303 2.661967 3.420970 1.091559 5.767745 6.576960 4.286750 7.406451 6.522419 4.243028 3.719225 3.720957 0.000000 3.491588 5.088734 4.270456 2.084214 5.841807 4.856390 7.154826 5.424923 5.840789 7.574651 6.818723 3.214309 2.720357 1.093941 7.127625 8.011639 5.017234 8.652841 7.451052 3.714855 3.082571 2.512260 1.777104 0.000000 3.495580 4.072492 4.274133 2.084110 5.468951 4.861435 6.860918 5.817319 5.030298 7.590764 7.141735 3.217521 2.718362 1.093987 6.136688 7.537009 5.736233 8.671423 7.963988 3.712958 2.509178 3.080672 1.776856 1.786101 0.000000 4.559363 3.224715 4.318027 5.727903 2.733876 3.922980 2.825713 4.898210 2.168620 4.062047 4.950158 4.676908 6.426227 6.542391 1.093374 2.475700 5.868021 4.595720 5.945328 6.096755 6.577662 7.440943 6.317146 7.542835 6.694527 0.000000 4.986719 2.910436 5.487234 6.397358 3.078919 4.404405 3.154402 5.474333 2.152701 4.520081 5.517207 5.482331 7.307534 6.856750 1.092694 2.552149 6.478118 5.000985 6.542878 7.214234 7.348691 8.309627 6.421658 7.909403 6.895554 1.795710 0.000000 4.651362 2.529647 4.700896 5.427481 3.429648 4.484317 4.021703 5.731142 2.145803 5.377999 6.103973 4.736834 6.089015 6.004361 1.094245 3.762339 6.598922 6.047968 7.169099 5.969506 5.965812 7.152990 5.830022 7.079556 5.879698 1.763293 1.785676 0.000000 0.9551711 0.4412678 0.3561534 -9.98510 -9.97331 -9.92072 -9.92049 -9.91996 -9.91940 -9.91792 -9.91468 -9.91466 -9.89165 -1.02695 -0.95616 -0.93988 -0.85990 -0.80539 -0.71980 -0.70231 -0.66701 -0.65680 -0.63934 -0.58905 -0.57371 -0.53651 -0.49459 -0.47906 -0.45667 -0.43770 -0.42623 -0.42342 -0.41274 -0.40635 -0.40144 -0.38908 -0.37351 -0.36958 -0.36044 -0.35835 -0.34990 -0.34581 -0.34229 -0.33072 -0.32899 -0.32168 -0.30779 -0.25886 -0.24285 -0.23551 -0.22308 -0.19892 -0.19022 -0.08862 -0.04689 -0.00898 0.00652 0.06471 0.08482 0.09342 0.09992 0.10664 0.10852 0.11953 0.12631 0.13571 0.14009 0.14125 0.15881 0.16839 0.17277 0.17653 0.17918 0.18177 0.19289 0.20882 0.21433 0.21839 0.22362 0.23547 0.24258 0.24611 0.26250 0.26564 0.26909 0.27649 0.28625 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80101 -18.74614 -18.73506 -14.02892 -10.03722 -9.98510 -9.97331 -9.92072 -9.92049 -9.91996 -9.91940 -9.91792 -9.91468 -9.91466 -9.89165 -1.02695 -0.95616 -0.93988 -0.85990 -0.80539 -0.71980 -0.70231 -0.66701 -0.65680 -0.63934 -0.58905 -0.57371 -0.53651 -0.49459 -0.47906 -0.45667 -0.43770 -0.42623 -0.42342 -0.41274 -0.40635 -0.40144 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-0.16393 -0.00864 -0.06515 0.07957 0.07411 -0.77010 -0.61389 0.61034 0.06052 0.74923 0.17199 -0.21252 -0.18551 1.38950 0.24067 0.05655 -0.04636 0.23540 -0.23740 0.10482 -0.00627 0.24399 -0.18605 -0.24354 0.41370 -0.01140 -0.03955 0.34143 0.60946 -0.55311 -0.53280 -0.01385 0.34338 -0.15693 0.31694 -0.18606 -0.25517 0.53885 -0.30423 -0.10968 -0.27749 0.58374 -0.08205 -0.20363 0.30494 -0.71280 -0.17604 -0.86278 -0.71894 -0.03886 0.23229 0.03674 -0.08825 0.48959 -0.36025 -0.25062 0.00696 0.01287 0.35361 -0.03895 0.13110 -0.20837 -0.28377 -0.22054 0.08216 0.12216 0.35242 -0.05710 0.42143 -1.13859 0.45546 0.16315 0.50218 -0.32285 0.42539 -0.16044 -0.11639 0.86531 0.14793 0.01377 1.08351 -0.44471 -0.64989 1.81140 -0.53750 -0.11757 0.10668 -0.13892 -0.48970 -0.70053 -1.01607 -0.16648 0.89652 -0.00977 0.11443 -0.00699 -0.00542 -0.02345 -0.05062 -0.00686 0.02184 0.01544 0.04977 -0.01319 0.02790 -0.11908 0.05098 0.01547 -0.03307 -0.00373 -0.00186 -0.00170 0.00546 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13224 0.85941 0.93845 0.90331 0.99383 1.31909 1.15732 0.18880 0.46746 0.34645 1.13251 0.85916 0.97486 0.86920 1.01450 1.31732 1.04464 0.26094 0.41630 0.30836 1.13245 0.85924 0.96939 0.84141 1.26393 1.07933 1.06652 0.41181 0.39775 0.24325 1.15911 0.83125 0.81493 0.67281 0.93754 1.20392 0.95575 0.07999 0.43738 0.05600 1.17423 0.81379 0.75936 0.37896 0.93044 0.92270 0.81692 -0.15733 -0.05456 0.20102 1.17436 0.81375 0.77580 0.28271 0.77145 0.97649 0.82226 -0.03899 -0.03776 0.15905 1.17435 0.81396 0.75390 0.55511 0.92406 0.94562 0.76175 0.08399 0.09334 0.23226 1.17432 0.81399 0.75502 0.52223 0.93087 0.93584 0.78304 0.08681 0.12411 0.22780 1.17458 0.81375 0.79307 0.33558 0.78389 0.92136 0.77794 0.11643 0.09652 0.09458 1.17436 0.81410 0.75436 0.52401 0.93869 0.91928 0.77302 0.15167 -0.02202 0.22898 1.17440 0.81410 0.75912 0.51446 0.91434 0.94906 0.75595 -0.00967 0.11996 0.21389 1.17446 0.81439 0.79595 0.12346 0.84917 0.80592 0.83546 0.07043 0.14809 0.09672 1.17421 0.81436 0.73504 0.68886 0.85999 0.95591 0.89301 0.13311 0.20133 0.15803 1.17421 0.81439 0.73603 0.68881 0.95851 0.95167 0.79916 0.20191 0.19322 0.09954 1.17417 0.81425 0.72950 0.69870 0.93633 0.90762 0.90767 0.22462 0.19460 0.18477 0.51989 0.23013 0.51503 0.22659 0.51962 0.24253 0.51935 0.24107 0.50812 0.21643 0.51617 0.25599 0.51666 0.26035 0.50941 0.20633 0.51709 0.26698 0.51604 0.25574 0.51154 0.24634 0.50898 0.25316 0.50763 0.23058 0.6084 1.0432 -0.1077 1.2124 -63.8772 -82.6858 -94.3177 -1.9004 3.2136 -6.7600 16.4164 -2.3922 -14.0241 -1.9004 3.2136 -6.7600 -7.8379 24.4877 -10.8508 26.0078 4.1994 5.0274 -1.8208 -1.1715 6.0638 2.4810 -2484.2969 -1085.8490 -424.3741 23.4791 5.9363 23.8614 -17.9330 -9.8635 10.6409 -605.5124 -540.4050 -278.3635 11.9836 -7.1750 -0.3863 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 0 194.12259999999992 AuxInfo=1/0/N:15,13,14,10,11,7,8,9,5,6,12,4,2,3,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:28OO1O1NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s2s5;s7;s8s10;s1s3s4;s4;s4;s9;s7;s8;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.798500 0.000000 2.364043 3.076389 0.000000 2.310508 3.110145 2.354429 0.000000 2.501618 2.424514 3.195696 4.243298 0.000000 1.406895 2.961243 2.825907 3.591506 1.431840 0.000000 3.758913 3.685141 4.347675 5.642159 1.424987 2.436825 0.000000 2.379944 4.359708 3.814670 4.639660 2.475342 1.410841 2.810066 0.000000 3.029458 1.268454 3.250971 3.996850 1.500647 2.577511 2.531563 3.865050 0.000000 4.228852 4.884050 5.049892 6.366303 2.478138 2.825599 1.407239 2.443699 3.837598 0.000000 3.688509 5.153635 4.831614 5.944247 2.862032 2.446196 2.438580 1.409058 4.359374 1.415066 0.000000 1.447205 2.658261 1.253178 1.370117 3.108909 2.451688 4.445333 3.533082 3.148072 5.127117 4.757004 0.000000 3.690753 3.910013 2.845260 1.471784 5.334109 4.861444 6.709172 5.933567 4.855236 7.526184 7.191657 2.437668 0.000000 2.708727 3.433384 3.683261 1.471276 4.728881 4.031768 6.121082 5.004481 4.457326 6.807938 6.328760 2.503491 2.507176 0.000000 4.541952 2.416855 4.378661 5.337297 2.604222 3.937579 2.954389 5.077638 1.527408 4.359355 5.251430 4.528020 5.970349 5.833452 0.000000 4.665232 3.980129 4.996753 6.344496 2.177805 3.432387 1.094065 3.904061 2.726032 2.159251 3.424127 5.193082 7.298903 6.834553 2.536030 0.000000 2.546359 5.016257 4.103809 4.632588 3.450819 2.154706 3.903542 1.093956 4.729158 3.445879 2.189570 3.695737 5.935132 4.918442 6.043399 4.997595 0.000000 5.323366 5.828057 6.044236 7.450395 3.464632 3.920306 2.173644 3.437986 4.703549 1.094742 2.183075 6.197670 8.583861 7.893448 4.960498 2.484216 4.357946 0.000000 4.551573 6.228375 5.717482 6.800820 3.957311 3.436137 3.434595 2.172135 5.454282 2.183992 1.095299 5.647429 8.056661 7.147870 6.315822 4.331363 2.525176 2.521966 0.000000 3.913232 4.125672 2.376784 2.105441 5.282237 4.892040 6.565778 5.924211 4.863346 7.369785 7.093471 2.492710 1.099929 3.429011 5.863160 7.118098 5.983092 8.385496 7.949519 0.000000 4.278247 3.766323 3.487773 2.129873 5.611179 5.370902 6.992993 6.576976 4.845746 7.960034 7.779670 3.093549 1.107551 2.785019 5.789952 7.454031 6.697740 8.998864 8.713350 1.794739 0.000000 4.346566 4.923645 3.702798 2.122487 6.264020 5.623704 7.640003 6.559569 5.888383 8.357215 7.882444 3.233436 1.105696 2.798651 7.054435 8.294604 6.391936 9.428954 8.669826 1.801386 1.800423 0.000000 2.236048 3.523312 3.898154 2.114844 4.339660 3.480542 5.646181 4.280788 4.348647 6.179796 5.595929 2.645010 3.429514 1.097126 5.809433 6.444662 4.136852 7.253181 6.352934 4.214289 3.809180 3.732128 0.000000 3.606513 4.509911 4.434906 2.113354 5.788421 4.984204 7.170983 5.822707 5.552674 7.783954 7.192171 3.326121 2.705353 1.105342 6.915628 7.916349 5.570119 8.873828 7.934359 3.720379 3.032050 2.540701 1.797441 0.000000 3.299879 3.091811 4.161136 2.127325 4.843198 4.444453 6.229665 5.567506 4.264867 7.080751 6.793433 3.072228 2.867443 1.107676 5.486617 6.802191 5.649978 8.136707 7.688071 3.817995 2.703301 3.308109 1.790353 1.802650 0.000000 4.941709 3.184438 4.380240 5.776772 2.872809 4.207548 2.934867 5.218565 2.186923 4.257370 5.245115 4.815173 6.308735 6.486126 1.104971 2.387075 6.211022 4.745393 6.264883 6.009717 6.218483 7.400837 6.484771 7.549059 6.259689 0.000000 5.095441 3.114778 5.303190 6.138658 2.949662 4.333747 2.927436 5.319153 2.189462 4.252221 5.289699 5.334665 6.897907 6.454284 1.106186 2.283163 6.335769 4.697830 6.302119 6.870635 6.709039 7.959296 6.293601 7.552012 6.060757 1.786670 0.000000 5.057571 2.497660 4.705195 5.403487 3.505127 4.711363 4.034857 5.961567 2.144306 5.442055 6.268784 4.823428 5.829282 5.861623 1.100354 3.626793 6.860932 6.060347 7.347517 5.766337 5.453764 6.918191 6.010660 6.896949 5.353447 1.799049 1.791368 0.000000 1.0033368 0.4406248 0.3534811 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= 173 173 173 173 174 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34807 LenC2= 6302 LenP2D= 21159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.53D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -706.142969755024 -706.041659600205 0.101310154819 -706.380483438319 -0.338823838114 -706.402116825514 -0.021633387194 -706.473137436607 -0.071020611093 -706.483518306474 -0.010380869867 -706.484981511899 -0.001463205426 -706.485053149057 -0.000071637157 -706.485072319848 -0.000019170792 -706.485140666111 -0.000068346263 -706.485140765810 -0.000000099699 -706.485140908118 -0.000000142308 -706.485140988389 -0.000000080271 -706.485140998984 -0.000000010595 -706.485140999832 -0.000000000848 -706.485140999846 -0.000000000015 -706.485140999885 -0.000000000039 -706.485141000 17 7.040209240108e+02 -3.654907978902e+03 1.242234656830e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200202. IVT= 113998 IEndB= 113998 NGot= 2818572288 MDV= 2697144615 LenX= 2697144615 LenY= 2697113198 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.39362380e-01 4.10414489e-01 -4.23577475e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011774708 0.004046522 -0.014639524 -0.022209454 -0.009765848 -0.018753979 0.015015257 0.005052978 0.037967487 0.031939623 0.004152994 -0.002872457 0.017373085 -0.015472945 0.007852597 -0.018052600 0.009275589 -0.010258044 0.015488655 0.003558318 0.004259496 0.004350215 0.018756610 -0.001598809 -0.001784681 -0.022720969 0.008662260 0.013003067 -0.000907520 0.002246079 0.004346663 0.011439280 -0.000704946 -0.045179475 -0.007956514 -0.018088280 0.002937344 0.000150198 -0.000271244 0.001058388 -0.000145324 0.001528563 -0.002186797 0.008983408 0.005713754 0.000461467 -0.006249680 0.001348683 -0.006028094 0.002197843 -0.000793044 0.005985411 0.000913391 0.001365879 0.001979779 0.005941550 0.000204949 0.004955471 0.000786507 0.002442582 -0.006841061 -0.006535824 0.001844904 -0.008480920 0.005281866 0.000629482 0.005514658 -0.000345335 0.000788883 -0.007445673 0.004977910 -0.005211148 -0.005136242 -0.006952164 -0.004169108 0.006563408 0.001072794 0.005252065 0.007089322 -0.005168397 -0.001293005 -0.002942108 -0.004367237 -0.003454076 0.045179475 0.010964908 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -706.503016162181 -706.503124600187 -0.000108438006 -706.503122506405 0.000002093782 -706.503102792665 0.000019713741 -706.503102842107 -0.000000049443 -706.503103012493 -0.000000170386 -706.503103110595 -0.000000098102 -706.503103130296 -0.000000019701 -706.503103131510 -0.000000001215 -706.503103131645 -0.000000000134 -706.503103131676 -0.000000000031 -706.503103131677 -0.000000000001 -706.503103132 12 7.031254441728e+02 -3.649182919381e+03 1.240013876889e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200202. IVT= 113998 IEndB= 113998 NGot= 2818572288 MDV= 2697144615 LenX= 2697144615 LenY= 2697113198 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= 15576 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799550 -18.752945 -18.735303 -14.033993 -10.037435 -9.993421 -9.980964 -9.929496 -9.924142 -9.923790 -9.922295 -9.920829 -9.917575 -9.916559 -9.898752 -1.004354 -0.947037 -0.927776 -0.860311 -0.789884 -0.711130 -0.693485 -0.664912 -0.653657 -0.639168 -0.584623 -0.561279 -0.529098 -0.490419 -0.474463 -0.454083 -0.429275 -0.424080 -0.418969 -0.411471 -0.402320 -0.397889 -0.383678 -0.368158 -0.363417 -0.354079 -0.353104 -0.349290 -0.345780 -0.338685 -0.331664 -0.327511 -0.314534 -0.307745 -0.265321 -0.241830 -0.227361 -0.214466 -0.201938 -0.199376 -0.095930 -0.047519 -0.011669 0.004544 0.058335 0.082919 0.089910 0.098891 0.102487 0.106470 0.118764 0.126067 0.129614 0.136982 0.141427 0.153811 0.164771 0.168748 0.173478 0.176368 0.183048 0.186696 0.199466 0.207765 0.215397 0.218369 0.229060 0.243461 0.251208 0.255369 0.267461 0.270747 0.274107 0.282023 0.287978 0.306040 0.312499 0.318920 0.329303 0.339075 0.344513 0.351261 0.358846 0.360424 0.375540 0.383813 0.393922 0.399657 0.404802 0.409022 0.432090 0.435158 0.451599 0.454556 0.460327 0.463922 0.502764 0.515225 0.519643 0.538673 0.588180 0.605504 0.612811 0.618764 0.636636 0.641641 0.665666 0.678519 0.696250 0.728254 0.742198 0.788575 0.792434 0.810963 0.842569 0.879030 0.888828 0.900134 0.916568 0.928012 0.936287 0.953389 0.959388 0.981835 1.003338 1.034591 1.043685 1.052197 1.086225 1.093802 1.111973 1.113302 1.121650 1.139230 1.152549 1.174505 1.186693 1.234398 1.251748 1.297965 1.363050 1.437664 1.474843 1.695972 1.722707 1.828356 22.282222 22.401966 22.504400 22.538937 22.556854 22.570049 22.582346 22.622505 22.661776 22.672524 22.764562 31.501035 41.540602 41.570704 41.593891 29.114968 29.116660 29.117173 22.046798 15.959192 15.956673 15.956330 15.953526 15.955915 15.954357 15.957430 15.957714 15.955402 15.954045 15.954540 2.425198 2.630826 2.712751 2.051587 1.564273 1.612311 1.730232 1.518167 1.503864 1.689587 1.600984 1.649678 1.495113 1.663544 1.517557 1.302259 1.374474 1.415425 1.472061 1.436860 1.287355 1.080021 1.812453 1.694019 1.363067 1.044984 1.429460 1.643519 1.453953 1.163720 1.660329 1.476699 1.787894 1.552015 2.076702 1.329661 2.057121 2.043302 2.017894 2.311083 1.808806 1.520722 1.728350 2.381440 2.212462 1.338154 1.517730 1.559346 1.282538 1.316264 1.603516 1.273492 1.143252 1.295824 1.099775 1.255744 1.634075 1.293057 1.215385 1.230237 1.214437 1.451809 1.542844 1.239217 1.689118 1.376301 1.637570 1.345391 1.541686 1.638651 1.398560 1.451100 1.538956 1.483393 1.484592 1.929104 1.361828 1.789280 1.589201 1.622279 1.568059 1.962954 1.938943 1.895682 1.602407 2.198033 2.055862 2.162751 1.767735 2.011842 2.136271 2.224775 1.911295 1.826595 2.219374 1.979481 2.310835 3.113517 1.937967 2.359392 1.971486 3.264182 2.305536 2.006899 2.507573 2.515519 2.284001 2.711918 2.405631 2.399374 2.533035 2.422301 2.469814 2.682740 2.776876 2.844577 3.017277 2.964310 2.937284 2.933139 2.850253 2.912812 2.942775 2.870129 2.853301 2.724306 2.735359 2.659609 2.691459 2.662349 2.640444 2.608513 2.758263 2.711986 2.858458 2.913292 2.712899 2.682381 2.682107 3.074776 2.731806 3.607282 3.386477 5.248313 5.200353 5.434457 57.409919 57.393772 57.409224 57.392237 57.408265 57.403149 57.396771 57.388174 57.396614 57.394035 57.381932 80.072267 105.844017 105.843259 105.841547 7.031254441728D+02 PT3654.600S 2017-08-27T22:41:54.000+02:00 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 O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.306369 -0.197783 -0.265079 -0.148683 0.214481 0.300890 -0.338353 -0.354051 0.092308 -0.256446 -0.205600 0.285956 -0.613846 -0.617445 -0.772231 0.249984 0.258381 0.237848 0.239580 0.275449 0.227847 0.222992 0.284260 0.215934 0.228222 0.242112 0.237857 0.261785 0.00000 -9.99342 -9.98096 -9.92950 -9.92414 -9.92379 -9.92230 -9.92083 -9.91757 -9.91656 -9.89875 -1.00435 -0.94704 -0.92778 -0.86031 -0.78988 -0.71113 -0.69348 -0.66491 -0.65366 -0.63917 -0.58462 -0.56128 -0.52910 -0.49042 -0.47446 -0.45408 -0.42927 -0.42408 -0.41897 -0.41147 -0.40232 -0.39789 -0.38368 -0.36816 -0.36342 -0.35408 -0.35310 -0.34929 -0.34578 -0.33868 -0.33166 -0.32751 -0.31453 -0.30775 -0.26532 -0.24183 -0.22736 -0.21447 -0.20194 -0.19938 -0.09593 -0.04752 -0.01167 0.00454 0.05834 0.08292 0.08991 0.09889 0.10249 0.10647 0.11876 0.12607 0.12961 0.13698 0.14143 0.15381 0.16477 0.16875 0.17348 0.17637 0.18305 0.18670 0.19947 0.20777 0.21540 0.21837 0.22906 0.24346 0.25121 0.25537 0.26746 0.27075 0.27411 0.28202 0.28798 0.30604 0.31250 0.31892 0.32930 0.33907 0.34451 0.35126 0.35885 0.36042 0.37554 0.38381 0.39392 0.39966 0.40480 0.40902 0.43209 0.43516 0.45160 0.45456 0.46033 0.46392 0.50276 0.51522 0.51964 0.53867 0.58818 0.60550 0.61281 0.61876 0.63664 0.64164 0.66567 0.67852 0.69625 0.72825 0.74220 0.78858 0.79243 0.81096 0.84257 0.87903 0.88883 0.90013 0.91657 0.92801 0.93629 0.95339 0.95939 0.98184 1.00334 1.03459 1.04369 1.05220 1.08622 1.09380 1.11197 1.11330 1.12165 1.13923 1.15255 1.17451 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6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13229 0.85938 0.93925 0.90766 0.98531 1.29425 1.16667 0.20996 0.46287 0.37881 1.13253 0.85914 0.97329 0.88109 1.04771 1.32858 0.99073 0.22303 0.44295 0.35695 1.13251 0.85918 0.97204 0.85577 1.24158 1.10469 1.04101 0.41172 0.40878 0.23867 1.15913 0.83119 0.81914 0.67595 0.96299 1.17579 0.95366 0.09102 0.39662 0.05635 1.17433 0.81388 0.75062 0.45546 0.91053 0.88736 0.81421 -0.17614 -0.06178 0.21706 1.17446 0.81386 0.77447 0.32909 0.75765 0.95158 0.80893 -0.04005 -0.03391 0.16385 1.17440 0.81398 0.75367 0.58222 0.91376 0.93470 0.75807 0.05509 0.10983 0.23754 1.17437 0.81406 0.75365 0.54742 0.92393 0.91632 0.78432 0.06061 0.15315 0.24177 1.17466 0.81378 0.79399 0.33689 0.83983 0.91055 0.69714 0.05786 0.06283 0.14605 1.17438 0.81413 0.75232 0.53802 0.93868 0.90010 0.77596 0.15180 -0.00690 0.22553 1.17444 0.81413 0.75946 0.52611 0.91805 0.92718 0.75085 0.00728 0.10314 0.22124 1.17453 0.81424 0.79735 0.14269 0.83337 0.78983 0.83142 0.09234 0.14273 0.08444 1.17425 0.81437 0.73358 0.69968 0.85345 0.93601 0.89982 0.13433 0.19677 0.16629 1.17425 0.81441 0.73553 0.69724 0.96271 0.95951 0.76729 0.19276 0.21949 0.08359 1.17420 0.81426 0.72601 0.72172 0.93067 0.89353 0.91370 0.22627 0.19746 0.19791 0.51765 0.23891 0.51093 0.23172 0.51527 0.25189 0.51503 0.24975 0.50572 0.22177 0.50984 0.25759 0.51156 0.26610 0.50819 0.21870 0.51198 0.27714 0.50875 0.24893 0.50475 0.24904 0.50493 0.26143 0.50586 0.23452 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 O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.336458 -0.235996 -0.265946 -0.121842 0.214465 0.300078 -0.333263 -0.369593 0.166424 -0.264029 -0.201876 0.297047 -0.608552 -0.606787 -0.795718 0.243438 0.257348 0.232841 0.235222 0.272510 0.232578 0.222335 0.273103 0.210880 0.242314 0.246220 0.233641 0.259616 0.00000 4.33003869e-01 -6.45825272e-02 -6.11273550e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1006 -0.1642 -1.5537 1.9111 -65.3100 -82.0918 -93.4664 -0.8989 3.5941 -5.0775 14.9794 -1.8024 -13.1770 -0.8989 3.5941 -5.0775 2.9145 -3.5190 -35.4113 33.6720 -0.7278 -5.4456 3.2536 -11.5621 -9.3032 -2.5700 -2477.2071 -1038.2345 -432.8438 -35.3028 25.0361 -46.4001 58.3184 36.2121 80.9096 -624.7631 -551.4995 -259.2648 14.0876 -2.7621 -28.9441 0 -706.5031031 5.189E-9 1.196E-5 11.1368285,-1.340068,-9.7967604,-0.6683213,2.6721019,-3.7749604 C01 [X(C11H13N1O3)] 0.4330039 -0.0645825 -0.6112735 @ -0.000017226 0.000001917 -0.000044101 -0.000013364 -0.000000614 -0.000006104 0.000004852 0.000000340 0.000015068 -0.000011713 -0.000031095 0.000027579 -0.000000609 0.000003154 0.000006946 0.000019910 0.000007670 0.000007065 0.000001924 0.000004744 -0.000003656 -0.000010183 -0.000001972 -0.000007833 0.000012241 -0.000011040 0.000001391 -0.000002540 0.000005552 -0.000005526 0.000001988 -0.000000691 -0.000000477 -0.000025013 -0.000015172 0.000010594 0.000003354 0.000004917 0.000010193 0.000008790 -0.000016406 -0.000044708 0.000000538 0.000014237 0.000027476 -0.000000749 -0.000000956 0.000006294 -0.000004525 0.000000098 -0.000007311 -0.000000366 0.000004909 0.000000372 -0.000004002 0.000003715 -0.000008519 -0.000002668 0.000005831 0.000003506 0.000002155 -0.000005790 0.000011939 -0.000000624 -0.000009941 -0.000005952 0.000006578 0.000013645 -0.000017309 0.000010553 0.000002235 -0.000003589 0.000007889 0.000009660 0.000017592 0.000006492 0.000008165 0.000002405 0.000004821 0.000002139 0.000002449 0.000001496 0.000000747 0.000004216 194.12259999999992 AuxInfo=1/0/N:15,13,14,10,11,7,8,9,5,6,12,4,2,3,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:28OO1O1NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s2s5;s7;s8s10;s1s3s4;s4;s4;s9;s7;s8;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000121796 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12259999999992 0 1 AuxInfo=1/0/N:15,13,14,10,11,7,8,9,5,6,12,4,2,3,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:28OO1O1NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s2s5;s7;s8s10;s1s3s4;s4;s4;s9;s7;s8;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19303.inp" -scrdir="/scratch/" chk=000121796-Freq.chk nprocshared=8 mem=21GB #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 000121796 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000132 0.000040 0.168228 0.032488 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.076688e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 999.5405340878 176 412 176 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:15,13,14,10,11,7,8,9,5,6,12,4,2,3,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:28OO1O1NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s2s5;s7;s8s10;s1s3s4;s4;s4;s9;s7;s8;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.798500 0.000000 2.364042 3.076389 0.000000 2.310508 3.110145 2.354428 0.000000 2.501619 2.424514 3.195696 4.243298 0.000000 1.406894 2.961243 2.825907 3.591506 1.431840 0.000000 3.758913 3.685140 4.347675 5.642159 1.424986 2.436826 0.000000 2.379944 4.359707 3.814669 4.639660 2.475342 1.410841 2.810065 0.000000 3.029458 1.268453 3.250971 3.996849 1.500647 2.577512 2.531563 3.865050 0.000000 4.228852 4.884049 5.049891 6.366302 2.478137 2.825599 1.407238 2.443698 3.837598 0.000000 3.688510 5.153635 4.831613 5.944247 2.862032 2.446196 2.438580 1.409058 4.359374 1.415066 0.000000 1.447204 2.658261 1.253178 1.370116 3.108909 2.451687 4.445333 3.533082 3.148072 5.127117 4.757004 0.000000 3.690753 3.910013 2.845260 1.471784 5.334110 4.861444 6.709172 5.933567 4.855236 7.526183 7.191657 2.437668 0.000000 2.708728 3.433384 3.683261 1.471276 4.728882 4.031768 6.121083 5.004482 4.457326 6.807938 6.328761 2.503491 2.507176 0.000000 4.541952 2.416855 4.378661 5.337296 2.604223 3.937580 2.954390 5.077638 1.527408 4.359355 5.251430 4.528020 5.970349 5.833452 0.000000 4.665233 3.980129 4.996752 6.344495 2.177805 3.432388 1.094066 3.904061 2.726032 2.159251 3.424128 5.193082 7.298903 6.834553 2.536030 0.000000 2.546359 5.016257 4.103808 4.632588 3.450819 2.154706 3.903542 1.093956 4.729158 3.445879 2.189570 3.695736 5.935132 4.918442 6.043398 4.997595 0.000000 5.323366 5.828056 6.044235 7.450394 3.464631 3.920306 2.173643 3.437986 4.703549 1.094742 2.183075 6.197670 8.583860 7.893448 4.960498 2.484215 4.357946 0.000000 4.551573 6.228375 5.717482 6.800820 3.957311 3.436137 3.434595 2.172135 5.454282 2.183992 1.095299 5.647430 8.056661 7.147870 6.315822 4.331363 2.525176 2.521966 0.000000 3.913231 4.125671 2.376784 2.105440 5.282237 4.892039 6.565777 5.924211 4.863345 7.369784 7.093471 2.492709 1.099928 3.429010 5.863159 7.118098 5.983091 8.385495 7.949518 0.000000 4.278247 3.766324 3.487773 2.129873 5.611180 5.370902 6.992993 6.576976 4.845746 7.960034 7.779670 3.093549 1.107551 2.785019 5.789952 7.454031 6.697740 8.998863 8.713350 1.794738 0.000000 4.346565 4.923645 3.702798 2.122487 6.264020 5.623703 7.640002 6.559569 5.888383 8.357215 7.882444 3.233436 1.105696 2.798651 7.054435 8.294604 6.391936 9.428953 8.669826 1.801386 1.800423 0.000000 2.236048 3.523312 3.898153 2.114845 4.339660 3.480541 5.646181 4.280788 4.348646 6.179796 5.595929 2.645010 3.429514 1.097126 5.809433 6.444661 4.136852 7.253180 6.352934 4.214289 3.809180 3.732128 0.000000 3.606513 4.509910 4.434905 2.113354 5.788420 4.984203 7.170982 5.822707 5.552674 7.783953 7.192171 3.326120 2.705353 1.105342 6.915628 7.916348 5.570118 8.873827 7.934358 3.720379 3.032049 2.540701 1.797441 0.000000 3.299879 3.091811 4.161135 2.127325 4.843198 4.444452 6.229665 5.567506 4.264867 7.080751 6.793433 3.072228 2.867442 1.107676 5.486616 6.802191 5.649978 8.136706 7.688071 3.817994 2.703301 3.308108 1.790352 1.802650 0.000000 4.941708 3.184437 4.380240 5.776771 2.872809 4.207548 2.934867 5.218565 2.186922 4.257370 5.245114 4.815172 6.308734 6.486126 1.104970 2.387075 6.211021 4.745392 6.264883 6.009717 6.218483 7.400836 6.484770 7.549058 6.259688 0.000000 5.095441 3.114778 5.303190 6.138657 2.949662 4.333747 2.927437 5.319153 2.189463 4.252221 5.289699 5.334665 6.897907 6.454284 1.106187 2.283162 6.335769 4.697829 6.302119 6.870635 6.709040 7.959297 6.293600 7.552012 6.060757 1.786670 0.000000 5.057571 2.497660 4.705195 5.403486 3.505127 4.711364 4.034857 5.961567 2.144306 5.442056 6.268784 4.823428 5.829281 5.861623 1.100354 3.626793 6.860932 6.060347 7.347517 5.766336 5.453764 6.918190 6.010659 6.896948 5.353447 1.799049 1.791368 0.000000 C11H13NO3 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 0 194.12259999999992 AuxInfo=1/0/N:15,13,14,10,11,7,8,9,5,6,12,4,2,3,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:28OO1O1NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s2s5;s7;s8s10;s1s3s4;s4;s4;s9;s7;s8;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0033369 0.4406248 0.3534812 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= 6786 NPrTT= 34807 LenC2= 6302 LenP2D= 21159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.53D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -706.173142708471 -706.010955717964 0.162186990507 -706.382545886178 -0.371590168214 -706.409057254620 -0.026511368442 -706.487637433329 -0.078580178709 -706.500987639867 -0.013350206537 -706.502901594219 -0.001913954352 -706.503017784382 -0.000116190163 -706.503054033045 -0.000036248663 -706.503056049925 -0.000002016880 -706.503145121566 -0.000089071641 -706.503145244045 -0.000000122479 -706.503145349888 -0.000000105843 -706.503145435919 -0.000000086031 -706.503145453459 -0.000000017541 -706.503145453918 -0.000000000458 -706.503145453976 -0.000000000058 -706.503145453973 0.000000000003 -706.503145453984 -0.000000000011 -706.503145454 19 7.031252504168e+02 -3.649182646728e+03 1.240013716770e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200494. IVT= 114290 IEndB= 114290 NGot= 2818572288 MDV= 2697144323 LenX= 2697144323 LenY= 2697112906 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094531. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.65D-15 1.15D-09 XBig12= 3.72D+02 1.04D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.65D-15 1.15D-09 XBig12= 1.26D+02 2.04D+00. 84 vectors produced by pass 2 Test12= 7.65D-15 1.15D-09 XBig12= 4.18D-01 6.62D-02. 84 vectors produced by pass 3 Test12= 7.65D-15 1.15D-09 XBig12= 1.59D-04 9.33D-04. 56 vectors produced by pass 4 Test12= 7.65D-15 1.15D-09 XBig12= 2.11D-08 1.12D-05. 6 vectors produced by pass 5 Test12= 7.65D-15 1.15D-09 XBig12= 2.12D-12 1.83D-07. 3 vectors produced by pass 6 Test12= 7.65D-15 1.15D-09 XBig12= 1.02D-15 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 401 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.519 9.662 139.395 -11.124 2.055 85.469 344.792 22.164 260.742 -42.631 8.026 154.943 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1076.800S 2017-08-27T22:44:12.000+02:00 -18.79955 -18.75295 -18.73531 -14.03399 -10.03743 -9.99343 -9.98097 -9.92951 -9.92415 -9.92380 -9.92230 -9.92083 -9.91758 -9.91656 -9.89875 -1.00435 -0.94704 -0.92778 -0.86031 -0.78989 -0.71113 -0.69349 -0.66491 -0.65366 -0.63917 -0.58463 -0.56128 -0.52910 -0.49042 -0.47446 -0.45409 -0.42928 -0.42408 -0.41897 -0.41147 -0.40232 -0.39789 -0.38368 -0.36816 -0.36342 -0.35408 -0.35311 -0.34929 -0.34578 -0.33869 -0.33167 -0.32751 -0.31454 -0.30775 -0.26532 -0.24183 -0.22736 -0.21447 -0.20194 -0.19938 -0.09593 -0.04752 -0.01167 0.00454 0.05833 0.08291 0.08991 0.09889 0.10248 0.10647 0.11876 0.12606 0.12962 0.13697 0.14143 0.15380 0.16477 0.16874 0.17347 0.17635 0.18305 0.18669 0.19945 0.20775 0.21540 0.21836 0.22907 0.24348 0.25119 0.25537 0.26748 0.27076 0.27409 0.28199 0.28795 0.30604 0.31249 0.31892 0.32931 0.33908 0.34452 0.35125 0.35884 0.36041 0.37556 0.38381 0.39388 0.39965 0.40482 0.40900 0.43209 0.43513 0.45159 0.45455 0.46033 0.46393 0.50275 0.51523 0.51965 0.53870 0.58817 0.60550 0.61282 0.61876 0.63664 0.64168 0.66570 0.67852 0.69624 0.72825 0.74223 0.78860 0.79239 0.81096 0.84257 0.87904 0.88883 0.90014 0.91656 0.92802 0.93631 0.95339 0.95938 0.98183 1.00335 1.03458 1.04369 1.05219 1.08623 1.09380 1.11198 1.11330 1.12164 1.13922 1.15257 1.17452 1.18670 1.23440 1.25175 1.29798 1.36305 1.43766 1.47484 1.69595 1.72269 1.82834 22.28222 22.40197 22.50439 22.53894 22.55685 22.57004 22.58234 22.62250 22.66177 22.67251 22.76456 31.50104 41.54060 41.57070 41.59389 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 O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.336525 -0.236007 -0.265946 -0.121792 0.214263 0.300285 -0.333241 -0.369704 0.166458 -0.264022 -0.201852 0.297111 -0.608605 -0.606896 -0.795740 0.243472 0.257369 0.232856 0.235207 0.272504 0.232594 0.222343 0.273132 0.210886 0.242337 0.246244 0.233640 0.259628 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O N C C C C C C C C C C C -0.336525 -0.236007 -0.265946 -0.121792 0.214263 0.300285 -0.089769 -0.112335 0.166458 -0.031165 0.033355 0.297111 0.118837 0.119460 -0.056228 0.00000 -4.37102574e-01 -4.36768567e-02 -6.10319023e-01 1.88518678e+02 9.66203472e+00 1.39395298e+02 -1.11244760e+01 2.05473572e+00 8.54686053e+01 -7.6356 -4.1421 -0.0003 -0.0002 0.0006 12.1437 31.3181 37.2574 60.1113 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.2409 36.7211 60.0938 71.9513 91.0660 117.0803 139.6865 142.7493 173.2705 220.6228 226.6467 256.7681 265.5360 327.4017 353.0769 397.3249 424.1776 427.2348 478.4832 503.7250 576.4088 593.9297 602.8571 607.1922 662.9392 699.4496 726.2183 759.0786 783.4320 834.7772 875.5670 945.0437 954.2921 969.6097 989.7954 1022.6428 1034.0733 1058.3731 1065.5923 1095.4835 1105.3992 1123.4216 1147.9354 1175.0552 1202.3730 1250.6203 1261.1468 1275.6976 1366.5966 1369.1543 1382.5676 1421.3715 1429.5229 1435.7981 1450.7367 1463.3753 1465.0846 1469.1790 1478.4187 1483.0097 1497.3983 1561.9945 1595.4931 1611.4919 1696.5758 2970.3517 2976.8233 2987.7387 3049.7843 3054.1659 3074.6650 3125.2536 3125.9410 3137.3821 3148.9636 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