Gaussian 09 GINC-KIMIK2022 CBGUSER 000283978 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 202.1445999999999 0 1 AuxInfo=1/0/N:12,16,15,14,13,4,5,7,10,9,6,11,8,3,2,1/E:(6,7)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:27O1O1NCCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;s1s6;s8;s9;s2s7s10;s7;s9;s10;s13;s14s15;s4;s4;s5;s5;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22543.inp" -scrdir="/scratch/" chk=000283978.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000283978 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 12 12 12 13 13 14 14 15 15 16 8 11 4 5 6 5 17 18 19 20 7 8 11 12 9 10 13 11 14 21 22 23 15 24 16 25 16 26 27 1.2115 1.2131 1.4961 1.4929 1.4217 1.5142 1.0913 1.0945 1.0953 1.0953 1.3557 1.5134 1.4981 1.4883 1.4931 1.4063 1.3975 1.4992 1.3968 1.1021 1.0989 1.1035 1.402 1.0936 1.4022 1.0942 1.3954 1.0904 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 4 5 3 3 5 5 17 3 3 4 4 19 3 3 7 6 6 11 1 1 6 8 8 10 9 9 11 2 2 7 7 7 7 21 21 22 9 9 15 10 10 16 13 13 16 14 14 15 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 6 17 18 17 18 18 19 20 19 20 20 7 8 8 11 12 12 6 9 9 10 13 13 11 14 14 7 10 10 21 22 23 22 23 23 15 24 24 16 25 25 16 26 26 15 27 27 121.7118 122.0921 120.9517 114.9251 120.1012 120.5719 111.6602 114.6671 120.952 120.6244 120.9431 111.1045 121.8709 116.3777 121.2856 121.2535 123.3517 115.3818 121.9427 122.1249 115.9129 120.2788 119.619 120.0943 120.4927 119.9144 119.5929 122.1306 121.2312 116.6279 111.0555 111.8341 112.0034 107.2168 107.5522 106.9149 119.8046 119.5931 120.6018 119.8944 119.4533 120.652 120.128 119.6952 120.1764 120.1605 119.6796 120.1597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 6 4 4 5 5 17 17 18 18 3 3 8 8 3 3 7 7 6 6 12 12 6 6 6 11 11 11 1 1 6 6 8 8 13 13 8 8 10 10 9 9 14 14 9 9 11 11 9 9 24 24 10 10 25 25 13 13 26 26 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 4 4 5 5 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 18 19 20 7 8 7 8 19 20 19 20 11 12 11 12 1 9 1 9 2 10 2 10 21 22 23 21 22 23 10 13 10 13 11 14 11 14 15 24 15 24 2 7 2 7 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 27 2.7797 -136.0964 136.4671 -1.0469 69.2825 -118.456 142.5529 -45.1856 -147.175 0.2574 -0.2484 147.184 168.4019 -10.2228 -3.4833 177.8921 28.1997 -153.3742 -159.49 18.936 167.799 -13.3534 -13.4726 165.375 58.0518 -61.6786 178.3237 -120.6468 119.6228 -0.3749 160.9811 -17.9955 -17.4418 163.5816 1.0593 -178.8461 -179.969 0.1256 179.4091 -0.3332 0.4305 -179.3118 -166.6109 14.5304 13.2948 -165.5639 -0.5618 179.2431 179.532 -0.6631 -0.5511 179.6738 179.1885 -0.5866 0.4427 -179.7052 -179.3598 0.4923 0.1151 -179.7363 179.8892 0.0378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 149 162 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6489 LenP2D= 22147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.89D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00364 0.00640 0.01104 0.01407 0.01579 0.01624 0.01732 0.01799 0.01985 0.02061 0.02086 0.02091 0.02097 0.02107 0.02119 0.02122 0.02357 0.03399 0.04180 0.04235 0.04475 0.04771 0.07213 0.07460 0.10538 0.11423 0.12166 0.15610 0.15939 0.15995 0.16000 0.16000 0.16002 0.16033 0.16119 0.18181 0.21999 0.22609 0.24291 0.24518 0.24945 0.24991 0.25011 0.25149 0.25394 0.27481 0.29390 0.29820 0.30676 0.31831 0.32294 0.32580 0.33305 0.33463 0.33761 0.33965 0.34164 0.34253 0.34321 0.34362 0.34403 0.34650 0.34752 0.34802 0.39399 0.40243 0.41508 0.41628 0.45222 0.45721 0.45803 0.47643 0.54254 0.80170 0.98778 RFO step: Lambda=-2.61963003D-06. 1 2 3 0.00138272 0.00000126 0.00000000 0.00001371 0.00001367 0.00001367 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 2.40370 2.42036 2.80581 2.78534 2.62070 2.90334 2.07329 2.06865 2.06816 2.06895 2.64113 2.85059 2.78230 2.85586 2.81508 2.68681 2.67692 2.83967 2.67107 2.09106 2.09134 2.08071 2.66514 2.06847 2.66861 2.06814 2.67819 2.06955 2.07009 2.29104 2.28120 2.05222 2.02778 2.04670 2.09449 2.01477 2.01736 2.05907 2.08936 2.06633 2.00290 2.12338 2.02514 2.13086 2.10276 2.12095 2.05875 2.10990 2.12456 2.04872 2.10217 2.08515 2.09587 2.10852 2.08762 2.08696 2.11735 2.09338 2.07245 1.92996 1.96222 1.90781 1.86713 1.91092 1.88458 2.09498 2.06744 2.12076 2.09761 2.06101 2.12457 2.09285 2.09531 2.09502 2.09744 2.09278 2.09297 0.25991 -2.23303 2.21711 -0.24848 1.00472 -2.22865 2.52179 -0.71158 -2.60283 -0.00351 -0.00523 2.59409 3.08985 -0.01013 0.04561 -3.05437 0.05409 -3.08936 3.10347 -0.03997 3.12320 -0.01934 -0.05855 3.08210 0.91108 -1.17456 3.01605 -2.18991 2.00764 -0.08495 -3.13555 0.00693 0.00791 -3.13280 0.01672 -3.13903 -3.12576 0.00168 3.13784 -0.00360 -0.00288 3.13887 3.12857 -0.01209 0.00113 -3.13953 0.00082 -3.13796 3.12843 -0.01035 0.00158 -3.13968 -3.14017 0.00175 -0.00212 3.14131 3.13655 -0.00320 0.00092 3.14068 -3.14100 -0.00124 0.00047 0.00055 0.00016 0.00026 0.00010 0.00001 -0.00008 -0.00002 -0.00005 -0.00003 0.00008 -0.00008 0.00010 0.00008 -0.00003 0.00007 0.00002 -0.00003 0.00002 -0.00008 -0.00011 -0.00002 -0.00014 -0.00001 -0.00013 -0.00002 -0.00004 -0.00003 -0.00003 0.00001 0.00007 0.00001 -0.00005 -0.00002 -0.00008 0.00006 -0.00008 0.00000 -0.00008 -0.00002 0.00011 0.00043 -0.00024 -0.00019 -0.00007 0.00025 -0.00018 -0.00023 -0.00005 0.00028 -0.00009 0.00011 -0.00002 -0.00015 0.00000 0.00015 -0.00013 -0.00007 0.00021 0.00003 -0.00001 0.00007 0.00004 -0.00007 -0.00007 -0.00003 -0.00001 0.00004 -0.00003 0.00000 0.00003 0.00005 -0.00002 -0.00003 0.00004 -0.00001 -0.00003 0.00005 -0.00001 0.00010 0.00003 0.00008 0.00006 0.00002 0.00000 0.00000 0.00004 -0.00006 -0.00002 0.00000 0.00002 0.00003 0.00004 0.00007 -0.00006 0.00008 -0.00005 0.00006 -0.00002 0.00006 -0.00003 0.00000 -0.00007 -0.00002 0.00002 -0.00005 0.00000 -0.00008 -0.00009 0.00005 0.00005 -0.00004 -0.00002 -0.00004 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00006 0.00003 -0.00008 0.00001 0.00001 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00012 0.00012 0.00048 0.00060 0.00065 -0.00018 -0.00008 -0.00006 -0.00005 -0.00007 0.00012 -0.00005 0.00036 0.00010 0.00011 0.00003 0.00003 -0.00004 0.00004 -0.00003 -0.00016 -0.00005 -0.00006 -0.00002 -0.00006 -0.00002 -0.00005 -0.00003 -0.00002 -0.00155 -0.00091 -0.00020 -0.00002 0.00016 -0.00029 0.00013 -0.00040 -0.00013 -0.00004 0.00012 0.00019 0.00039 -0.00021 -0.00028 -0.00002 0.00026 -0.00027 -0.00022 -0.00012 0.00032 -0.00005 0.00011 -0.00006 -0.00016 0.00002 0.00014 -0.00004 -0.00015 0.00017 0.00004 0.00006 0.00016 -0.00005 -0.00023 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00001 -0.00004 0.00000 0.00002 -0.00002 -0.00151 -0.00143 0.00190 0.00232 0.00324 0.00222 0.00100 -0.00001 -0.00067 -0.00008 -0.00062 -0.00003 -0.00049 0.00016 0.00058 0.00122 0.00278 0.00082 0.00181 -0.00015 0.00146 -0.00097 0.00086 -0.00157 0.00135 0.00134 0.00118 0.00197 0.00196 0.00180 -0.00185 -0.00166 0.00013 0.00032 -0.00053 -0.00010 -0.00072 -0.00029 0.00014 -0.00007 0.00033 0.00012 -0.00145 0.00095 -0.00188 0.00052 0.00009 0.00003 0.00051 0.00045 -0.00015 -0.00026 0.00007 -0.00005 0.00009 -0.00003 0.00015 0.00003 -0.00006 0.00006 0.00006 0.00018 0.00065 0.00071 0.00030 0.00058 -0.00049 0.00002 -0.00013 0.00001 -0.00008 -0.00009 0.00004 -0.00017 -0.00026 0.00015 -0.00033 0.00014 0.00005 -0.00021 0.00003 -0.00019 -0.00008 -0.00001 -0.00025 0.00000 -0.00022 -0.00003 0.00004 -0.00004 -0.00004 0.00049 0.00112 0.00038 0.00007 -0.00080 -0.00034 0.00044 -0.00036 -0.00003 -0.00104 0.00000 0.00089 0.00055 0.00003 -0.00051 -0.00021 0.00048 -0.00026 -0.00041 -0.00038 0.00079 -0.00031 0.00027 0.00005 -0.00044 0.00002 0.00042 -0.00057 -0.00014 0.00072 0.00006 -0.00006 -0.00004 0.00057 -0.00005 -0.00048 -0.00016 -0.00007 0.00023 -0.00015 -0.00007 0.00022 0.00012 -0.00003 -0.00009 0.00012 -0.00003 -0.00009 0.00243 0.00093 0.00064 -0.00042 -0.00261 -0.00181 -0.00156 -0.00077 0.00096 0.00094 -0.00028 -0.00030 -0.00016 -0.00046 -0.00104 -0.00134 0.00006 -0.00092 0.00093 -0.00005 0.00117 0.00155 0.00148 0.00186 -0.00277 -0.00350 -0.00283 -0.00307 -0.00379 -0.00312 -0.00040 -0.00069 0.00059 0.00029 -0.00004 0.00009 0.00025 0.00038 -0.00009 0.00024 -0.00038 -0.00005 -0.00065 -0.00102 -0.00078 -0.00115 -0.00011 -0.00023 0.00001 -0.00011 0.00009 -0.00002 -0.00024 -0.00036 -0.00017 -0.00011 -0.00004 0.00002 0.00018 0.00012 0.00030 0.00024 0.00077 0.00082 0.00075 0.00115 0.00015 -0.00010 -0.00021 -0.00005 -0.00013 -0.00016 0.00015 -0.00022 0.00009 0.00024 -0.00022 0.00017 0.00008 -0.00024 0.00008 -0.00022 -0.00024 -0.00006 -0.00031 -0.00002 -0.00028 -0.00004 -0.00001 -0.00007 -0.00006 -0.00099 0.00030 0.00019 0.00005 -0.00066 -0.00061 0.00057 -0.00076 -0.00015 -0.00108 0.00012 0.00108 0.00095 -0.00017 -0.00079 -0.00024 0.00075 -0.00052 -0.00062 -0.00050 0.00111 -0.00036 0.00037 -0.00001 -0.00060 0.00004 0.00056 -0.00061 -0.00029 0.00089 0.00010 -0.00001 0.00011 0.00053 -0.00029 -0.00047 -0.00014 -0.00010 0.00025 -0.00016 -0.00006 0.00022 0.00015 -0.00003 -0.00013 0.00012 -0.00001 -0.00011 0.00092 -0.00052 0.00255 0.00190 0.00066 0.00045 -0.00060 -0.00081 0.00028 0.00086 -0.00091 -0.00032 -0.00064 -0.00031 -0.00046 -0.00012 0.00285 -0.00009 0.00274 -0.00020 0.00263 0.00058 0.00234 0.00028 -0.00142 -0.00216 -0.00164 -0.00110 -0.00183 -0.00132 -0.00225 -0.00235 0.00072 0.00061 -0.00057 -0.00001 -0.00047 0.00009 0.00005 0.00017 -0.00005 0.00007 -0.00210 -0.00008 -0.00266 -0.00063 -0.00002 -0.00021 0.00052 0.00034 -0.00006 -0.00029 -0.00018 -0.00040 -0.00008 -0.00014 0.00011 0.00004 0.00012 0.00018 0.00035 0.00041 2.40447 2.42118 2.80656 2.78649 2.62086 2.90324 2.07308 2.06859 2.06803 2.06879 2.64128 2.85038 2.78240 2.85611 2.81486 2.68697 2.67700 2.83942 2.67115 2.09084 2.09110 2.08065 2.66483 2.06845 2.66833 2.06810 2.67818 2.06948 2.07003 2.29005 2.28150 2.05241 2.02783 2.04604 2.09388 2.01534 2.01660 2.05892 2.08828 2.06645 2.00398 2.12434 2.02496 2.13007 2.10253 2.12170 2.05822 2.10928 2.12406 2.04983 2.10181 2.08552 2.09586 2.10793 2.08766 2.08752 2.11674 2.09310 2.07335 1.93006 1.96221 1.90792 1.86766 1.91063 1.88412 2.09484 2.06734 2.12100 2.09745 2.06095 2.12479 2.09300 2.09529 2.09490 2.09756 2.09277 2.09286 0.26083 -2.23354 2.21966 -0.24658 1.00538 -2.22820 2.52119 -0.71239 -2.60255 -0.00265 -0.00614 2.59376 3.08920 -0.01044 0.04515 -3.05450 0.05693 -3.08945 3.10621 -0.04017 3.12583 -0.01876 -0.05622 3.08238 0.90966 -1.17671 3.01440 -2.19101 2.00580 -0.08627 -3.13780 0.00457 0.00863 -3.13219 0.01615 -3.13904 -3.12623 0.00177 3.13789 -0.00344 -0.00293 3.13893 3.12647 -0.01217 -0.00152 -3.14016 0.00080 -3.13817 3.12895 -0.01001 0.00152 -3.13997 -3.14035 0.00135 -0.00221 3.14116 3.13666 -0.00316 0.00104 3.14086 -3.14065 -0.00083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000551 0.000106 0.005941 0.001383 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.764542e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 12 12 12 13 13 14 14 15 15 16 8 11 4 5 6 5 17 18 19 20 7 8 11 12 9 10 13 11 14 21 22 23 15 24 16 25 16 26 27 1.272 1.2808 1.4848 1.4739 1.3868 1.5364 1.0971 1.0947 1.0944 1.0948 1.3976 1.5085 1.4723 1.5113 1.4897 1.4218 1.4166 1.5027 1.4135 1.1065 1.1067 1.1011 1.4103 1.0946 1.4122 1.0944 1.4172 1.0952 1.0954 -DE/DX = 0.0005|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 4 5 3 3 5 5 17 3 3 4 4 19 3 3 7 6 6 11 1 1 6 8 8 10 9 9 11 2 2 7 7 7 7 21 21 22 9 9 15 10 10 16 13 13 16 14 14 15 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 6 17 18 17 18 18 19 20 19 20 20 7 8 8 11 12 12 6 9 9 10 13 13 11 14 14 7 10 10 21 22 23 22 23 23 15 24 24 16 25 25 16 26 26 15 27 27 131.2668 130.7031 117.5836 116.183 117.2671 120.0055 115.4377 115.586 117.976 119.7112 118.3918 114.7575 121.6609 116.0317 122.0894 120.4794 121.5217 117.9577 120.8886 121.7286 117.3828 120.4455 119.4701 120.0844 120.8096 119.6118 119.5737 121.315 119.9421 118.7429 110.5788 112.4268 109.3092 106.9786 109.4874 107.9788 120.0338 118.4557 121.5105 120.184 118.0869 121.7289 119.9113 120.0527 120.036 120.1744 119.9074 119.9181 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 6 6 6 6 4 4 5 5 17 17 18 18 3 3 8 8 3 3 7 7 6 6 12 12 6 6 6 11 11 11 1 1 6 6 8 8 13 13 8 8 10 10 9 9 14 14 9 9 11 11 9 9 24 24 10 10 25 25 13 13 26 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 4 4 5 5 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 17 18 19 20 7 8 7 8 19 20 19 20 11 12 11 12 1 9 1 9 2 10 2 10 21 22 23 21 22 23 10 13 10 13 11 14 11 14 15 24 15 24 2 7 2 7 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 14.8918 -127.9429 127.0312 -14.237 57.5662 -127.6922 144.4881 -40.7703 -149.1311 -0.2012 -0.2996 148.6303 177.0351 -0.5807 2.6131 -175.0027 3.0989 -177.007 177.8159 -2.29 178.946 -1.108 -3.3549 176.5911 52.2011 -67.2971 172.8067 -125.4728 115.0291 -4.8671 -179.6536 0.3969 0.4532 -179.4963 0.9581 -179.8532 -179.0926 0.0961 179.7848 -0.2065 -0.165 179.8438 179.2539 -0.6929 0.0649 -179.8819 0.0469 -179.7919 179.2458 -0.5931 0.0905 -179.8907 -179.9185 0.1003 -0.1216 179.9836 179.7113 -0.1836 0.0526 179.9475 -179.9662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 0 202.1445999999999 AuxInfo=1/0/N:12,16,15,14,13,4,5,7,10,9,6,11,8,3,2,1/E:(6,7)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:27O1O1NCCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;s1s6;s8;s9;s2s7s10;s7;s9;s10;s13;s14s15;s4;s4;s5;s5;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.272562 0.000000 2.851905 4.801216 0.000000 3.818214 5.501992 1.496132 0.000000 2.795975 6.037679 1.492917 1.514234 0.000000 2.387166 3.581853 1.421686 2.548674 2.550537 0.000000 3.577842 2.376846 2.427813 3.233875 3.718317 1.355657 0.000000 1.211544 4.114415 2.494714 3.660641 3.058910 1.513444 2.501848 0.000000 2.370871 3.614687 3.782910 5.004380 4.538568 2.548498 2.904983 1.493091 0.000000 3.603584 2.367544 4.276076 5.400193 5.309181 2.893686 2.550553 2.514827 1.406288 0.000000 4.098600 1.213139 3.800338 4.684307 5.010657 2.487910 1.498149 2.919948 2.522862 1.499190 0.000000 4.869403 2.812887 2.932890 3.236987 4.233681 2.504237 1.488272 3.897739 4.383427 3.869924 2.524058 0.000000 2.855779 4.787368 4.897029 6.154447 5.439309 3.820586 4.295880 2.498987 1.397522 2.429327 3.805130 5.768676 0.000000 4.778379 2.835500 5.649161 6.789466 6.687473 4.283024 3.821222 3.795421 2.426528 1.396830 2.503396 4.983565 2.803647 0.000000 4.247913 5.032333 6.133149 7.405449 6.794141 4.957082 5.151593 3.787439 2.422065 2.799537 4.298697 6.565973 1.401997 2.424804 0.000000 5.034630 4.232829 6.446993 7.676596 7.327523 5.141686 4.961891 4.290056 2.797062 2.422780 3.793417 6.237797 2.424194 1.402244 1.395415 0.000000 4.123147 5.258653 2.260287 1.091319 2.267476 2.818498 3.240153 3.914008 5.166381 5.422345 4.580747 3.148602 6.374740 6.785681 7.571419 7.746883 0.000000 4.794618 6.115195 2.194695 1.094539 2.275275 3.390183 3.895873 4.604829 5.903981 6.217870 5.390705 3.538872 7.065218 7.584097 8.293914 8.518930 1.808527 0.000000 3.353277 6.935594 2.189379 2.276478 1.095305 3.390965 4.583568 3.764680 5.207578 6.078159 5.876243 5.043372 5.958112 7.422823 7.327138 7.965061 3.183909 2.628897 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1.18002 1.19857 1.22287 1.23878 1.25013 1.29702 1.31395 1.44574 1.47432 1.64639 1.72361 22.25230 22.45555 22.47211 22.54389 22.57242 22.57875 22.60636 22.62569 22.64322 22.68748 22.70931 22.77823 22.79528 31.51644 41.53292 41.56523 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 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0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:12,16,15,14,13,4,5,7,10,9,6,11,8,3,2,1/E:(6,7)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:27O1O1NCCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;s1s6;s8;s9;s2s7s10;s7;s9;s10;s13;s14s15;s4;s4;s5;s5;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.498752 0.000000 2.775123 4.830777 0.000000 3.970000 5.597339 1.484772 0.000000 2.880592 6.153973 1.473938 1.536383 0.000000 2.421461 3.659048 1.386817 2.616112 2.600347 0.000000 3.689130 2.401756 2.431328 3.293158 3.784736 1.397625 0.000000 1.271982 4.227041 2.456612 3.755283 3.138810 1.508469 2.543392 0.000000 2.414548 3.697473 3.800959 5.059566 4.600474 2.561574 2.939794 1.489674 0.000000 3.689724 2.412423 4.289978 5.431355 5.357878 2.906161 2.560015 2.527273 1.421797 0.000000 4.218029 1.280799 3.774317 4.713619 5.051435 2.491713 1.472332 2.946383 2.543258 1.502687 0.000000 4.957886 2.857557 2.917691 3.236058 4.248721 2.538864 1.511258 3.938013 4.448725 3.931811 2.556947 0.000000 2.859532 4.870771 4.965281 6.229346 5.525349 3.862043 4.356268 2.510401 1.416566 2.459141 3.840651 5.864867 0.000000 4.863653 2.842085 5.703377 6.824323 6.748476 4.319327 3.848363 3.818612 2.450599 1.413469 2.520423 5.076639 2.830314 0.000000 4.268984 5.093384 6.224500 7.471616 6.879999 5.009975 5.214910 3.806923 2.448584 2.835181 4.337749 6.682061 1.410331 2.452485 0.000000 5.095216 4.253730 6.532227 7.726166 7.404918 5.192075 5.009304 4.315687 2.826057 2.449337 3.820662 6.349320 2.447653 1.412165 1.417236 0.000000 4.400255 5.430804 2.217397 1.097138 2.260240 2.920016 3.347567 4.051812 5.193255 5.426887 4.651372 3.230155 6.379652 6.755512 7.538447 7.699280 0.000000 4.838515 6.139285 2.199368 1.094682 2.289307 3.408756 3.904282 4.637235 5.939098 6.231125 5.372896 3.480834 7.141177 7.621130 8.377863 8.585743 1.853047 0.000000 3.261325 6.988606 2.182555 2.285823 1.094422 3.384935 4.600634 3.770708 5.260035 6.119168 5.871853 5.004583 6.068537 7.502752 7.459768 8.085531 3.179599 2.626248 0.000000 2.641408 6.361666 2.210243 2.271302 1.094841 2.903932 4.129566 3.064750 4.433890 5.311909 5.215683 4.805915 5.196544 6.635417 6.541737 7.162433 2.559650 3.188793 1.843913 0.000000 5.102878 3.686353 2.809031 3.135928 4.142617 2.810941 2.164237 4.234287 4.932352 4.584849 3.322437 1.106542 6.318517 5.774646 7.224101 6.991183 3.449641 3.084649 4.691027 4.910699 0.000000 5.288672 3.557731 3.034313 2.845804 4.103374 2.936486 2.187416 4.376254 5.017354 4.593435 3.278331 1.106691 6.416990 5.750368 7.285301 6.999610 2.543866 3.084845 4.943558 4.590781 1.778877 0.000000 5.805669 2.354979 3.988422 4.318295 5.339229 3.427422 2.143988 4.681001 4.896638 4.076200 2.580768 1.101062 6.286041 4.985784 6.905896 6.351025 4.218110 4.509534 6.095795 5.853244 1.802684 1.785872 0.000000 2.517223 5.823975 5.060402 6.303234 5.357516 4.187788 4.965524 2.691865 2.163886 3.440118 4.705472 6.459247 1.094589 3.924607 2.191082 3.450243 6.536659 7.219885 5.766722 4.943647 6.813053 6.947703 7.013200 0.000000 5.811884 2.484265 6.290051 7.314362 7.437706 4.916009 4.154914 4.682304 3.430852 2.156908 2.692130 5.140428 3.924419 1.094415 3.455271 2.194882 7.175286 8.042651 8.231725 7.391130 5.894496 5.821259 4.815741 5.018479 0.000000 4.933363 6.165292 7.136872 8.386376 7.672862 5.988047 6.283543 4.684856 3.441604 3.930333 5.432879 7.761424 2.176096 3.443967 1.095157 2.182134 8.469716 9.308258 8.187208 7.264140 8.279271 8.351256 8.000080 2.530917 4.363580 0.000000 6.169181 4.910130 7.609681 8.786806 8.495875 6.257887 5.980720 5.411124 3.921499 3.440722 4.695507 7.250513 3.439408 2.176423 2.181103 1.095443 8.723642 9.639254 9.180839 8.237780 7.917890 7.907561 7.139922 4.358478 2.533976 2.511776 0.000000 0.9266397 0.4279422 0.2973351 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6471 LenP2D= 22040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.55D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -705.939323840984 -706.018650485366 -0.079326644382 -706.094840033572 -0.076189548206 -704.262912540086 1.831927493486 -705.925852855692 -1.662940315606 -706.114981733205 -0.189128877513 -706.149198599603 -0.034216866398 -706.192260329884 -0.043061730281 -706.200773735661 -0.008513405777 -706.201357021577 -0.000583285916 -706.201425990060 -0.000068968483 -706.201432872276 -0.000006882216 -706.201422473736 0.000010398540 -706.201422012538 0.000000461199 -706.201422668725 -0.000000656187 -706.201422659005 0.000000009720 -706.201422724792 -0.000000065787 -706.201422728633 -0.000000003841 -706.201422728840 -0.000000000207 -706.201422728848 -0.000000000008 -706.201422728865 -0.000000000018 -706.201422729 21 7.035910653390e+02 -3.714677830790e+03 1.270682999058e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.43950944e-01 -5.04886348e-01 6.24098189e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.018958547 -0.077026729 -0.021690772 0.020773861 0.082193457 -0.010900787 0.014360971 0.003143293 -0.016324870 -0.016306164 0.005274678 0.005427297 -0.006812500 -0.013432867 -0.001216459 -0.009457503 -0.028156109 0.013474285 0.017710727 0.026707200 -0.002886833 0.019875339 0.072578167 0.022040064 -0.008573844 -0.001329881 -0.000676394 -0.005996711 0.005546350 -0.000190411 -0.023580701 -0.080148088 0.009212157 -0.008539419 0.011211919 0.003988220 0.002402479 -0.012284371 -0.001034676 0.007976393 0.009465030 0.000100722 0.003481196 -0.013123029 0.000430077 0.009234822 0.009168458 0.000991536 0.006688916 -0.001166690 -0.004140663 -0.000965723 -0.002489543 0.002032434 -0.002587329 0.003070751 0.002374457 0.001597125 0.006789832 0.000226072 -0.002854316 -0.001890591 0.002198872 -0.004767337 0.000225788 -0.002209734 0.002539293 -0.002937927 -0.001394971 -0.001371522 -0.000339971 -0.000373235 -0.001533027 0.000587221 -0.000381117 0.002460426 -0.002196224 0.000443038 0.003203096 0.000559877 0.000481692 0.082193457 0.019773804 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -706.221665893151 -706.221773446894 -0.000107553743 -706.221767811028 0.000005635865 -706.221774288362 -0.000006477333 -706.221774816464 -0.000000528102 -706.221774924985 -0.000000108520 -706.221774931754 -0.000000006769 -706.221774932081 -0.000000000327 -706.221774932173 -0.000000000091 -706.221774932183 -0.000000000011 -706.221774932190 -0.000000000007 -706.221774932 11 7.028222055060e+02 -3.692613617192e+03 1.260161579066e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.769014 -18.748347 -14.046657 -10.005125 -9.984598 -9.971327 -9.960060 -9.954996 -9.932946 -9.931462 -9.927010 -9.926025 -9.924923 -9.923110 -9.919299 -9.891405 -0.965013 -0.938583 -0.924166 -0.801987 -0.770336 -0.711242 -0.698132 -0.683902 -0.625998 -0.607471 -0.586801 -0.560060 -0.547874 -0.521040 -0.492487 -0.485025 -0.465781 -0.445843 -0.430133 -0.410658 -0.398755 -0.393117 -0.383775 -0.371771 -0.364466 -0.358215 -0.356772 -0.348836 -0.346127 -0.336804 -0.326126 -0.322267 -0.316236 -0.309060 -0.286789 -0.246514 -0.241156 -0.221295 -0.203851 -0.197417 -0.138550 -0.072948 -0.049422 -0.002999 0.029828 0.038686 0.059896 0.074273 0.086262 0.100123 0.112501 0.122972 0.124969 0.131522 0.141660 0.144871 0.152283 0.161405 0.179121 0.185783 0.193962 0.197817 0.199721 0.202414 0.216041 0.225994 0.232678 0.237691 0.245133 0.255528 0.261445 0.266830 0.268973 0.277488 0.291303 0.298751 0.307395 0.311456 0.317037 0.323463 0.334223 0.337175 0.349627 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13254 0.85913 0.97590 0.87428 1.33269 1.07306 0.95504 0.40905 0.22749 0.35510 1.13255 0.85914 0.97579 0.87028 1.32516 1.06725 0.96505 0.42443 0.23457 0.36123 1.15934 0.83085 0.83543 0.77227 0.94140 0.98247 1.10920 0.00874 0.14499 0.35112 1.17431 0.81431 0.75107 0.61126 0.84218 0.89091 0.90388 0.14360 0.10814 0.17783 1.17432 0.81428 0.75471 0.60388 0.86938 0.84450 0.92067 0.14328 0.06105 0.20063 1.17440 0.81380 0.76155 0.42544 0.82906 0.94435 0.79372 -0.01455 -0.08616 0.20954 1.17435 0.81385 0.74809 0.44360 0.90055 0.90029 0.78715 -0.05387 -0.14495 0.23881 1.17457 0.81364 0.78694 0.38736 0.93620 0.86066 0.68772 0.23392 0.10474 0.19012 1.17432 0.81375 0.75134 0.48261 0.90423 0.92662 0.78736 -0.12964 -0.27970 0.23238 1.17436 0.81372 0.75469 0.47979 0.92460 0.91214 0.76608 -0.03740 -0.26950 0.21701 1.17454 0.81369 0.78195 0.39073 0.92990 0.86035 0.70522 0.24724 0.08488 0.20017 1.17416 0.81432 0.72013 0.73680 0.90728 0.91666 0.91771 0.19731 0.21698 0.21042 1.17439 0.81398 0.75589 0.55896 0.91954 0.95963 0.72899 0.04991 0.19854 0.21703 1.17439 0.81398 0.75539 0.56177 0.91326 0.96663 0.73017 0.05357 0.19059 0.21734 1.17442 0.81413 0.75638 0.53598 0.93119 0.92751 0.74351 0.06755 0.03956 0.24118 1.17443 0.81412 0.75795 0.53831 0.94651 0.91572 0.73422 0.14732 -0.04241 0.23980 0.51218 0.24358 0.51346 0.23824 0.51315 0.23945 0.51123 0.22945 0.50617 0.25934 0.50873 0.26763 0.50402 0.21540 0.51066 0.20205 0.50943 0.19767 0.51510 0.24638 0.51504 0.24653 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 O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.194290 -0.215435 -0.135809 -0.417495 -0.386700 0.148855 0.192130 -0.175848 0.336731 0.264494 -0.188654 -0.811755 -0.376856 -0.377086 -0.231408 -0.225971 0.244242 0.248301 0.247399 0.259318 0.234482 0.223633 0.280580 0.287293 0.292907 0.238517 0.238426 0.00000 -6.33314857e-01 -6.26662878e-01 -5.36701360e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6097 -1.5928 -1.3642 2.6437 -66.8286 -103.8515 -93.6065 -5.3225 3.2664 1.0861 21.2670 -15.7560 -5.5110 -5.3225 3.2664 1.0861 6.4310 -36.5062 11.2053 -1.4497 -12.8321 -4.6508 -9.8926 -1.1981 2.8383 -1.0308 -2727.6449 -1560.6501 -142.7749 12.4110 -52.9296 -45.5856 -19.8460 -42.2850 -25.8668 -697.6137 -589.9938 -261.5815 -14.6900 -17.1063 7.0400 0 -706.2217749 7.018E-9 1.94E-4 15.811462,-11.7142004,-4.0972616,-3.957151,2.4284955,0.8074779 C01 [X(C13H11N1O2)] -0.6333149 -0.6266629 -0.5367014 @ -0.000205469 -0.000437900 -0.000146006 0.000128342 0.000535765 0.000123722 0.000226792 -0.000131187 0.000318959 -0.000087651 0.000192182 -0.000179256 -0.000149802 -0.000414203 -0.000240012 -0.000175798 0.000095383 -0.000116870 -0.000053020 -0.000062792 0.000006729 0.000241113 0.000798754 0.000373059 -0.000061439 -0.000273587 -0.000098243 0.000142594 0.000264266 0.000102665 -0.000132388 -0.000755983 -0.000304426 -0.000069363 0.000025728 0.000025238 0.000205089 -0.000010887 -0.000028182 0.000166174 -0.000088063 0.000002363 -0.000134397 0.000015215 -0.000003626 -0.000100872 0.000032431 0.000002556 -0.000003103 -0.000087075 0.000046091 0.000005944 -0.000070324 0.000014543 -0.000029861 0.000165242 0.000053355 0.000022210 0.000066724 0.000004487 0.000073382 0.000062423 -0.000034876 0.000137488 0.000069497 0.000043257 -0.000068836 0.000012161 0.000012125 -0.000020686 0.000013107 -0.000003604 -0.000014411 -0.000017437 0.000012737 -0.000017707 0.000021194 0.000021388 -0.000024324 -0.000020633 -0.000008171 202.1445999999999 AuxInfo=1/0/N:12,16,15,14,13,4,5,7,10,9,6,11,8,3,2,1/E:(6,7)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:27O1O1NCCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;s1s6;s8;s9;s2s7s10;s7;s9;s10;s13;s14s15;s4;s4;s5;s5;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000283978 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:12,16,15,14,13,4,5,7,10,9,6,11,8,3,2,1/E:(6,7)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:27O1O1NCCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;s1s6;s8;s9;s2s7s10;s7;s9;s10;s13;s14s15;s4;s4;s5;s5;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24917.inp" -scrdir="/scratch/" chk=000283978-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 000283978 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000784 0.000196 0.014200 0.004122 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.201399e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1023.4080790148 182 428 182 56 56 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 27 27 27 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 0 202.1445999999999 AuxInfo=1/0/N:12,16,15,14,13,4,5,7,10,9,6,11,8,3,2,1/E:(6,7)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:27O1O1NCCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;s1s6;s8;s9;s2s7s10;s7;s9;s10;s13;s14s15;s4;s4;s5;s5;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.498752 0.000000 2.775123 4.830777 0.000000 3.969999 5.597339 1.484771 0.000000 2.880592 6.153974 1.473939 1.536382 0.000000 2.421461 3.659047 1.386817 2.616112 2.600348 0.000000 3.689130 2.401755 2.431328 3.293158 3.784737 1.397625 0.000000 1.271982 4.227041 2.456611 3.755282 3.138810 1.508469 2.543392 0.000000 2.414547 3.697473 3.800959 5.059565 4.600474 2.561574 2.939794 1.489674 0.000000 3.689724 2.412423 4.289978 5.431355 5.357878 2.906161 2.560015 2.527273 1.421797 0.000000 4.218029 1.280800 3.774317 4.713619 5.051436 2.491713 1.472332 2.946383 2.543258 1.502686 0.000000 4.957886 2.857556 2.917690 3.236058 4.248721 2.538863 1.511257 3.938013 4.448725 3.931810 2.556946 0.000000 2.859532 4.870772 4.965281 6.229346 5.525349 3.862043 4.356268 2.510402 1.416566 2.459141 3.840651 5.864866 0.000000 4.863652 2.842085 5.703377 6.824322 6.748476 4.319326 3.848362 3.818612 2.450599 1.413469 2.520423 5.076638 2.830314 0.000000 4.268985 5.093384 6.224501 7.471615 6.880000 5.009975 5.214910 3.806923 2.448584 2.835181 4.337749 6.682061 1.410332 2.452485 0.000000 5.095216 4.253730 6.532227 7.726165 7.404918 5.192074 5.009303 4.315688 2.826057 2.449336 3.820661 6.349319 2.447654 1.412165 1.417236 0.000000 4.400254 5.430804 2.217397 1.097138 2.260240 2.920016 3.347567 4.051812 5.193255 5.426886 4.651372 3.230155 6.379651 6.755511 7.538447 7.699280 0.000000 4.838514 6.139285 2.199367 1.094682 2.289307 3.408756 3.904283 4.637235 5.939098 6.231125 5.372897 3.480835 7.141177 7.621130 8.377863 8.585742 1.853047 0.000000 3.261325 6.988606 2.182555 2.285822 1.094422 3.384935 4.600634 3.770707 5.260035 6.119168 5.871852 5.004583 6.068536 7.502751 7.459768 8.085530 3.179598 2.626247 0.000000 2.641407 6.361666 2.210244 2.271302 1.094841 2.903932 4.129566 3.064750 4.433890 5.311909 5.215682 4.805915 5.196544 6.635417 6.541737 7.162433 2.559650 3.188793 1.843912 0.000000 5.102878 3.686353 2.809031 3.135928 4.142617 2.810941 2.164237 4.234287 4.932352 4.584849 3.322437 1.106543 6.318517 5.774646 7.224101 6.991182 3.449641 3.084649 4.691026 4.910698 0.000000 5.288671 3.557731 3.034312 2.845804 4.103374 2.936486 2.187417 4.376253 5.017355 4.593436 3.278331 1.106691 6.416990 5.750368 7.285301 6.999610 2.543866 3.084845 4.943557 4.590781 1.778877 0.000000 5.805669 2.354979 3.988422 4.318295 5.339230 3.427422 2.143989 4.681002 4.896639 4.076200 2.580768 1.101062 6.286041 4.985784 6.905896 6.351025 4.218110 4.509535 6.095796 5.853244 1.802685 1.785873 0.000000 2.517224 5.823975 5.060402 6.303234 5.357517 4.187788 4.965524 2.691866 2.163885 3.440118 4.705472 6.459247 1.094588 3.924606 2.191082 3.450243 6.536659 7.219885 5.766722 4.943647 6.813053 6.947704 7.013200 0.000000 5.811884 2.484265 6.290050 7.314362 7.437707 4.916008 4.154914 4.682304 3.430852 2.156908 2.692130 5.140427 3.924420 1.094415 3.455270 2.194881 7.175285 8.042651 8.231724 7.391129 5.894496 5.821259 4.815740 5.018479 0.000000 4.933363 6.165292 7.136872 8.386376 7.672862 5.988047 6.283543 4.684857 3.441604 3.930333 5.432878 7.761424 2.176096 3.443967 1.095156 2.182134 8.469715 9.308257 8.187207 7.264140 8.279271 8.351256 8.000080 2.530917 4.363579 0.000000 6.169181 4.910130 7.609681 8.786805 8.495875 6.257887 5.980720 5.411124 3.921499 3.440722 4.695507 7.250512 3.439408 2.176423 2.181102 1.095442 8.723642 9.639254 9.180839 8.237779 7.917890 7.907561 7.139922 4.358478 2.533976 2.511775 0.000000 C13H11NO2 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 0 202.1445999999999 AuxInfo=1/0/N:12,16,15,14,13,4,5,7,10,9,6,11,8,3,2,1/E:(6,7)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:27O1O1NCCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;s1s6;s8;s9;s2s7s10;s7;s9;s10;s13;s14s15;s4;s4;s5;s5;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9266397 0.4279423 0.2973351 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= 7021 NPrTT= 36415 LenC2= 6471 LenP2D= 22040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.55D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -705.952089281284 -705.925659419783 0.026429861501 -704.151979207190 1.773680212592 -706.032196674103 -1.880217466913 -706.164379330917 -0.132182656814 -706.184380612128 -0.020001281211 -706.218757050234 -0.034376438105 -706.221445565455 -0.002688515221 -706.221753973624 -0.000308408170 -706.221798135003 -0.000044161379 -706.221800932892 -0.000002797889 -706.221804479896 -0.000003547003 -706.221730917407 0.000073562489 -706.221714609514 0.000016307893 -706.221730912088 -0.000016302574 -706.221731823250 -0.000000911162 -706.221731852975 -0.000000029724 -706.221731874408 -0.000000021434 -706.221731875298 -0.000000000890 -706.221731875304 -0.000000000006 -706.221731875337 -0.000000000032 -706.221731875326 0.000000000010 -706.221731875 22 7.028225280735e+02 -3.692614466483e+03 1.260162127519e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741787. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.40D-15 1.19D-09 XBig12= 9.43D+02 1.61D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.40D-15 1.19D-09 XBig12= 2.77D+02 2.49D+00. 81 vectors produced by pass 2 Test12= 8.40D-15 1.19D-09 XBig12= 1.35D+00 9.28D-02. 81 vectors produced by pass 3 Test12= 8.40D-15 1.19D-09 XBig12= 7.34D-04 2.92D-03. 64 vectors produced by pass 4 Test12= 8.40D-15 1.19D-09 XBig12= 1.23D-07 3.29D-05. 10 vectors produced by pass 5 Test12= 8.40D-15 1.19D-09 XBig12= 1.66D-11 2.61D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.19D-09 XBig12= 2.45D-15 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 400 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.308 -12.410 186.121 -3.887 3.042 70.777 467.560 -135.094 585.227 -23.985 28.426 115.606 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1523.500S 2018-03-26T18:47:32.000+02:00 -18.76901 -18.74834 -14.04666 -10.00512 -9.98459 -9.97131 -9.96006 -9.95499 -9.93293 -9.93145 -9.92700 -9.92602 -9.92491 -9.92310 -9.91929 -9.89140 -0.96501 -0.93858 -0.92416 -0.80198 -0.77033 -0.71124 -0.69813 -0.68390 -0.62599 -0.60747 -0.58680 -0.56006 -0.54787 -0.52103 -0.49248 -0.48502 -0.46578 -0.44584 -0.43013 -0.41065 -0.39875 -0.39311 -0.38377 -0.37177 -0.36446 -0.35821 -0.35677 -0.34883 -0.34612 -0.33680 -0.32612 -0.32226 -0.31623 -0.30906 -0.28678 -0.24651 -0.24115 -0.22129 -0.20385 -0.19741 -0.13855 -0.07294 -0.04942 -0.00299 0.02983 0.03869 0.05990 0.07428 0.08627 0.10015 0.11253 0.12298 0.12498 0.13153 0.14167 0.14488 0.15229 0.16141 0.17913 0.18580 0.19398 0.19784 0.19974 0.20244 0.21605 0.22602 0.23274 0.23770 0.24514 0.25559 0.26149 0.26685 0.26899 0.27752 0.29135 0.29879 0.30740 0.31147 0.31709 0.32347 0.33423 0.33718 0.34966 0.35106 0.35880 0.36094 0.37118 0.37448 0.37810 0.38678 0.40759 0.41062 0.42413 0.43286 0.44282 0.44818 0.45811 0.46094 0.47470 0.49402 0.50213 0.51848 0.53232 0.53761 0.55805 0.56879 0.57949 0.58174 0.60461 0.61902 0.65432 0.67195 0.69712 0.71623 0.74195 0.75101 0.79528 0.80438 0.84128 0.85420 0.86176 0.86388 0.88990 0.90789 0.92143 0.94194 0.96214 0.96742 0.98633 1.00847 1.02762 1.04199 1.06895 1.09961 1.10160 1.12317 1.12964 1.13827 1.16304 1.17586 1.20200 1.22418 1.23434 1.26641 1.29532 1.31707 1.43052 1.47216 1.65395 1.73302 22.24670 22.45040 22.46312 22.55486 22.56082 22.56686 22.59569 22.63001 22.64117 22.68399 22.70723 22.75989 22.78110 31.50582 41.53435 41.56947 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 O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.194303 -0.215464 -0.135886 -0.417416 -0.386660 0.148900 0.192187 -0.175883 0.336706 0.264603 -0.188621 -0.811773 -0.376844 -0.377171 -0.231406 -0.225982 0.244213 0.248296 0.247383 0.259303 0.234486 0.223625 0.280576 0.287288 0.292914 0.238512 0.238416 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 O O N C C C C C C C C C C C C C -0.194303 -0.215464 -0.135886 0.075093 0.120026 0.148900 0.192187 -0.175883 0.336706 0.264603 -0.188621 -0.073086 -0.089556 -0.084256 0.007106 0.012434 0.00000 6.53756839e-01 -6.43363939e-01 4.90366947e-01 2.35307944e+02 -1.24100941e+01 1.86120764e+02 -3.88735476e+00 3.04233934e+00 7.07774571e+01 -0.0004 -0.0004 0.0005 2.8816 5.1892 12.4606 48.4914 82.3865 114.9320 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.4841 82.3826 114.9299 124.6404 132.0295 155.6382 158.4253 197.9869 254.0253 293.1772 312.0620 349.0211 376.7149 396.8385 410.6724 420.8040 441.9954 481.4207 547.7546 570.0326 648.7493 687.0728 691.6675 724.0295 776.6791 792.5993 801.9813 825.3589 846.4851 911.3638 928.5225 947.8463 978.3620 993.4403 994.8930 1011.7955 1031.1031 1036.2944 1068.0157 1088.2396 1095.7642 1108.4648 1113.9078 1134.2157 1149.4643 1171.0305 1188.8250 1254.3582 1286.4111 1338.5726 1387.2904 1399.8701 1419.3569 1439.6020 1458.6969 1463.3841 1470.3619 1477.1642 1483.7501 1517.3821 1544.8877 1573.3601 1602.6576 1608.4148 2975.0621 3046.6760 3073.1262 3091.7601 3106.6603 3134.8120 3150.4345 3161.8392 3170.9039 3179.4855 3199.5229 5.6925 4.1675 2.2592 2.7966 1.3123 3.5311 4.7081 4.5835 4.0879 4.6791 3.9535 4.7985 8.8461 6.0067 6.8121 3.5282 4.8957 9.8097 4.8915 6.3326 6.3830 4.0814 5.9509 2.9792 3.2500 1.1557 1.7103 4.7606 3.2322 5.5657 1.6668 4.0452 2.7236 1.3589 1.2095 1.3552 1.9920 1.5520 1.8270 2.0991 1.4655 1.3504 1.5398 1.5847 2.5488 1.1171 2.3410 1.9794 2.8721 4.2206 1.2696 9.8273 4.7191 2.3686 1.1125 1.1116 2.5582 1.0747 1.3502 8.1618 10.6024 7.9274 7.7771 7.2181 1.0382 1.0963 1.0520 1.0573 1.0973 1.0862 1.0903 1.0945 1.1001 1.1183 1.1176 0.0079 0.0167 0.0176 0.0256 0.0135 0.0504 0.0696 0.1059 0.1554 0.2370 0.2268 0.3444 0.7397 0.5573 0.6769 0.3681 0.5635 1.3395 0.8647 1.2124 1.5828 1.1352 1.6774 0.9201 1.1551 0.4278 0.6481 1.9107 1.3645 2.7237 0.8467 2.1412 1.5360 0.7902 0.7054 0.8174 1.2478 0.9820 1.2279 1.4646 1.0367 0.9776 1.1257 1.2011 1.9841 0.9026 1.9493 1.8350 2.8003 4.4556 1.4396 11.3464 5.6014 2.8922 1.3947 1.4026 3.2586 1.3816 1.7514 11.0720 14.9090 11.5621 11.7693 11.0020 5.4138 5.9953 5.8539 5.9545 6.2394 6.2889 6.3760 6.4468 6.5170 6.6607 6.7405 7.7984 2.8742 2.5821 0.2219 0.6594 2.4838 1.9721 14.3673 0.2747 1.4699 9.9725 5.9473 15.3023 9.8761 1.4691 0.5427 5.1894 1.2203 12.4677 4.4582 3.9924 12.3286 0.4195 42.7458 14.6743 34.2648 35.6584 2.5390 1.3863 12.6106 0.2692 73.8545 3.9382 3.6863 7.6221 0.1418 1.3861 1.0036 14.3560 12.2082 4.4454 2.5966 38.6925 8.0747 30.0866 4.2156 15.0447 56.0549 181.0229 193.9984 27.8912 1.4308 189.6880 1.6578 23.6098 2.6771 15.2964 21.0044 35.8487 62.7953 278.6109 215.2787 35.2315 32.5025 19.1639 16.6446 27.8354 27.2033 2.8931 4.6148 7.3067 2.1365 27.2434 3.9375 20.5047 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.02 0.34 0.00 -0.01 0.14 -0.03 -0.01 -0.06 0.10 0.01 -0.27 0.06 0.00 -0.15 -0.01 0.00 0.05 -0.01 0.00 0.06 -0.01 -0.01 0.17 -0.01 0.00 0.06 -0.01 0.00 0.01 0.00 0.00 0.09 -0.01 0.00 0.03 -0.02 0.00 -0.01 -0.02 0.01 -0.12 -0.02 0.01 -0.15 -0.03 0.01 -0.21 0.26 0.04 -0.26 0.01 0.00 -0.42 -0.06 -0.02 -0.21 0.19 0.03 -0.06 -0.10 0.06 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