Gaussian 09 GINC-KIMIK2030 CBGUSER 000243424 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.14919999999995 0 1 AuxInfo=1/0/N:15,13,14,7,4,11,12,5,2,10,8,9,3,6,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:27O1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s1s3;s4s5;s6;;s8s9;s9;s9;s11;s12;s13s14;s2;s2;s4;s5;s7;s8;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28954.inp" -scrdir="/scratch/" chk=000243424.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 000243424 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 2 2 3 3 4 4 5 5 6 7 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 6 3 4 16 17 5 6 7 18 7 19 8 20 10 21 10 11 12 22 13 23 14 24 15 25 15 26 27 1.2207 1.5152 1.5137 1.1062 1.1067 1.362 1.4745 1.3542 1.0743 1.4701 1.0796 1.4872 1.0755 1.3413 1.0871 1.4712 1.4046 1.4062 1.101 1.3974 1.089 1.3963 1.0895 1.3982 1.089 1.3993 1.0892 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 16 2 2 5 2 2 7 3 3 7 1 1 3 4 4 5 6 6 10 10 10 11 8 8 9 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 16 17 16 17 17 5 6 6 7 18 18 7 19 19 3 8 8 5 20 20 10 21 21 11 12 12 9 22 22 13 23 23 14 24 24 15 25 25 15 26 26 14 27 27 102.504 111.9812 111.8485 111.5834 111.6483 107.3385 109.2389 125.3369 125.4232 109.9058 121.5049 128.5894 109.386 126.9417 123.6723 120.8661 121.3001 117.8338 108.9654 128.1415 122.8931 120.5422 117.2497 122.2067 121.219 119.2184 119.56 124.1848 120.2378 115.575 120.078 119.9411 119.9774 120.0697 120.0037 119.9254 120.1851 119.8445 119.9704 120.1822 119.8613 119.9563 119.9213 120.0633 120.0152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 4 4 16 16 17 17 3 3 16 16 17 17 2 2 6 6 2 2 5 5 2 2 18 18 3 3 19 19 1 1 3 3 6 6 21 21 11 11 12 12 10 10 12 12 10 10 11 11 9 9 23 23 9 9 24 24 11 11 25 25 12 12 26 26 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 6 5 6 5 6 7 18 7 18 7 18 7 19 7 19 1 8 1 8 5 20 5 20 4 20 4 20 10 21 10 21 9 22 9 22 8 22 8 22 13 23 13 23 14 24 14 24 15 25 15 25 15 26 15 26 14 27 14 27 13 27 13 27 0.0006 -179.6463 -119.7249 60.6282 119.7383 -59.9085 -0.038 179.9506 119.9644 -60.0471 -119.9151 60.0734 0.0339 -179.9243 179.6804 -0.2778 177.4731 -2.4643 -2.1178 177.9448 0.0594 -179.988 -179.9281 0.0245 -0.0596 179.9848 179.9002 -0.0553 -3.5579 176.8604 176.3792 -3.2025 -179.7602 -0.355 -0.1998 179.2054 -40.3145 140.2551 140.2779 -39.1524 -179.6356 -0.3211 -0.2301 179.0844 -179.9209 -0.3215 0.6615 -179.739 -0.2632 179.7221 -179.5774 0.4078 -0.6014 179.5822 179.7989 -0.0175 0.327 -179.8169 -179.6583 0.1979 0.1063 -179.7499 179.9224 0.0662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 162 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= 6555 NPrTT= 33762 LenC2= 5811 LenP2D= 19487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.85D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00346 0.00923 0.01004 0.01108 0.01178 0.01503 0.01754 0.01807 0.01922 0.01972 0.01977 0.02058 0.02077 0.02102 0.02110 0.02115 0.02120 0.02155 0.02171 0.02411 0.02879 0.04381 0.06450 0.06948 0.08622 0.09727 0.12812 0.15967 0.15990 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16102 0.21525 0.21994 0.22000 0.22037 0.22077 0.23267 0.23291 0.24280 0.24983 0.25051 0.25173 0.29684 0.30263 0.32792 0.32996 0.33086 0.33590 0.34734 0.34876 0.34913 0.34937 0.34960 0.34979 0.35025 0.35316 0.35468 0.36115 0.36618 0.37095 0.41476 0.41612 0.45035 0.45627 0.45896 0.47579 0.48815 0.53909 0.56996 0.81748 RFO step: Lambda=-5.32745199D-07. 1 2 3 0.00136130 0.00000140 0.00000000 0.00000111 0.00000059 0.00000059 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.42193 2.87960 2.86028 2.09724 2.09715 2.61872 2.79573 2.60666 2.06515 2.76714 2.06450 2.81588 2.06458 2.58821 2.07249 2.77418 2.69614 2.69399 2.08029 2.66013 2.07052 2.66476 2.07268 2.67847 2.07063 2.67228 2.07004 2.07029 1.80887 1.95802 1.95857 1.94318 1.94222 1.85541 1.88707 2.21853 2.17758 1.90633 2.16230 2.21455 1.91853 2.16509 2.19957 2.11153 2.11905 2.05260 1.90397 2.20235 2.17687 2.10947 2.05560 2.11811 2.15259 2.06882 2.06177 2.23229 2.01455 2.03635 2.10809 2.09170 2.08339 2.11394 2.07602 2.09323 2.10040 2.09184 2.09095 2.09437 2.09307 2.09574 2.08781 2.09671 2.09867 0.00283 -3.14134 -2.09539 1.04363 2.10017 -1.04399 -0.00359 3.14037 2.10468 -1.03455 -2.11201 1.03194 -0.00117 3.14020 -3.14026 0.00110 3.14096 -0.00109 -0.00361 3.13753 0.00303 -3.14005 -3.14101 -0.00091 -0.00118 -3.14130 3.14065 0.00052 0.00376 -3.13889 -3.13738 0.00316 3.14079 -0.00034 0.00029 -3.14084 -0.00414 3.13699 3.13882 -0.00324 -3.14010 0.00156 0.00014 -3.14139 3.14046 -0.00126 0.00016 -3.14156 -0.00014 3.14127 3.14139 -0.00039 -0.00045 3.14152 3.14127 0.00005 -0.00015 3.14152 -3.14156 0.00011 0.00044 -3.14122 -3.14153 -0.00001 0.00002 0.00000 0.00000 -0.00003 0.00004 0.00009 0.00000 0.00010 0.00004 -0.00005 0.00004 0.00003 0.00004 0.00019 0.00000 0.00001 0.00009 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00002 0.00003 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00004 0.00005 -0.00007 0.00005 0.00001 -0.00002 0.00006 -0.00004 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00005 0.00000 -0.00004 -0.00001 0.00001 0.00000 -0.00003 0.00006 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00005 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00009 -0.00007 0.00001 0.00003 0.00000 0.00002 0.00012 0.00006 0.00004 -0.00002 0.00003 -0.00003 0.00003 0.00003 0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00000 -0.00011 -0.00005 -0.00004 0.00002 0.00005 -0.00001 0.00005 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00027 -0.00001 -0.00004 -0.00002 0.00004 0.00003 -0.00011 0.00001 -0.00005 -0.00006 -0.00003 -0.00021 -0.00004 -0.00003 0.00001 -0.00011 0.00000 0.00003 0.00004 -0.00006 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00001 -0.00021 0.00022 -0.00018 0.00027 -0.00010 0.00000 0.00001 -0.00001 -0.00001 0.00012 -0.00011 -0.00002 -0.00024 0.00025 -0.00013 -0.00006 0.00019 0.00002 -0.00016 0.00013 0.00002 -0.00012 0.00010 0.00019 -0.00012 -0.00007 0.00025 -0.00017 -0.00008 0.00002 0.00005 -0.00007 0.00005 -0.00005 0.00000 0.00004 0.00001 -0.00005 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00004 -0.00138 -0.00093 -0.00106 -0.00061 -0.00094 -0.00048 0.00184 0.00066 0.00150 0.00032 0.00143 0.00025 0.00049 0.00046 0.00005 0.00002 0.00009 -0.00087 0.00062 -0.00035 -0.00162 -0.00079 -0.00039 0.00043 0.00071 -0.00010 0.00075 -0.00006 -0.00040 0.00004 0.00057 0.00101 0.00104 -0.00030 0.00059 -0.00075 -0.00062 0.00074 -0.00064 0.00072 0.00008 0.00007 0.00011 0.00010 -0.00003 -0.00002 -0.00006 -0.00005 -0.00012 0.00001 -0.00011 0.00002 0.00002 0.00013 0.00001 0.00012 0.00008 0.00017 -0.00005 0.00004 -0.00003 -0.00012 -0.00014 -0.00023 -0.00040 0.00000 0.00006 -0.00001 0.00002 0.00009 0.00015 0.00015 0.00019 -0.00003 0.00014 0.00040 0.00015 0.00034 -0.00001 0.00020 0.00017 -0.00008 -0.00012 0.00013 -0.00002 0.00008 0.00005 0.00002 0.00004 0.00010 0.00005 0.00006 0.00005 -0.00011 0.00018 -0.00045 0.00011 0.00020 -0.00008 0.00019 -0.00012 0.00000 -0.00011 0.00012 0.00011 0.00047 -0.00057 0.00037 0.00008 -0.00045 -0.00007 0.00027 -0.00020 -0.00014 0.00051 -0.00037 -0.00035 0.00028 0.00008 -0.00049 0.00008 0.00042 0.00000 -0.00011 0.00011 -0.00007 0.00006 0.00001 -0.00011 -0.00007 0.00017 0.00003 0.00003 -0.00006 0.00007 0.00010 -0.00016 -0.00150 -0.00060 -0.00093 -0.00003 -0.00124 -0.00034 0.00198 0.00067 0.00164 0.00034 0.00167 0.00036 0.00055 0.00050 -0.00032 -0.00037 -0.00119 -0.00022 -0.00015 0.00081 -0.00173 -0.00076 -0.00037 0.00060 0.00075 -0.00021 0.00080 -0.00016 -0.00051 -0.00074 -0.00148 -0.00171 -0.00225 0.00004 -0.00202 0.00028 0.00089 -0.00143 0.00066 -0.00165 -0.00056 -0.00123 -0.00033 -0.00100 0.00039 0.00053 0.00017 0.00031 0.00022 -0.00011 0.00089 0.00055 0.00009 -0.00025 -0.00005 -0.00039 0.00005 -0.00029 0.00038 0.00005 -0.00020 0.00013 0.00014 0.00047 -0.00013 -0.00001 0.00001 -0.00003 0.00005 0.00013 0.00004 0.00016 0.00014 -0.00010 0.00011 0.00019 0.00012 0.00031 -0.00001 0.00009 0.00017 -0.00005 -0.00009 0.00007 -0.00001 0.00006 0.00004 0.00003 0.00003 0.00006 0.00004 0.00005 0.00006 -0.00032 0.00040 -0.00064 0.00039 0.00010 -0.00008 0.00021 -0.00013 -0.00001 0.00000 0.00001 0.00009 0.00023 -0.00032 0.00024 0.00002 -0.00026 -0.00005 0.00012 -0.00007 -0.00012 0.00039 -0.00027 -0.00016 0.00015 0.00001 -0.00024 -0.00010 0.00034 0.00002 -0.00006 0.00004 -0.00002 0.00002 0.00001 -0.00007 -0.00005 0.00012 0.00002 0.00003 -0.00005 0.00004 0.00008 -0.00012 -0.00288 -0.00153 -0.00199 -0.00064 -0.00218 -0.00083 0.00381 0.00133 0.00314 0.00066 0.00310 0.00062 0.00104 0.00096 -0.00027 -0.00035 -0.00109 -0.00110 0.00047 0.00046 -0.00335 -0.00155 -0.00077 0.00103 0.00146 -0.00030 0.00154 -0.00022 -0.00091 -0.00070 -0.00090 -0.00070 -0.00121 -0.00026 -0.00142 -0.00047 0.00028 -0.00068 0.00002 -0.00094 -0.00048 -0.00115 -0.00022 -0.00090 0.00035 0.00050 0.00011 0.00026 0.00010 -0.00010 0.00078 0.00057 0.00011 -0.00012 -0.00004 -0.00027 0.00013 -0.00012 0.00033 0.00009 -0.00024 0.00001 0.00000 0.00024 2.42179 2.87959 2.86030 2.09721 2.09720 2.61885 2.79577 2.60681 2.06529 2.76705 2.06461 2.81607 2.06470 2.58852 2.07248 2.77427 2.69632 2.69394 2.08020 2.66020 2.07050 2.66482 2.07273 2.67851 2.07066 2.67234 2.07008 2.07034 1.80893 1.95770 1.95897 1.94255 1.94261 1.85551 1.88699 2.21874 2.17746 1.90632 2.16231 2.21456 1.91862 2.16532 2.19925 2.11177 2.11907 2.05234 1.90392 2.20246 2.17680 2.10935 2.05599 2.11784 2.15243 2.06897 2.06178 2.23205 2.01445 2.03669 2.10811 2.09164 2.08344 2.11392 2.07603 2.09324 2.10033 2.09178 2.09107 2.09439 2.09310 2.09569 2.08785 2.09679 2.09855 -0.00005 3.14031 -2.09738 1.04299 2.09800 -1.04482 0.00023 -3.14149 2.10782 -1.03389 -2.10890 1.03256 -0.00013 3.14115 -3.14053 0.00075 3.13987 -0.00218 -0.00314 3.13799 -0.00031 3.14159 3.14141 0.00012 0.00028 3.14158 -3.14099 0.00030 0.00285 -3.13959 -3.13828 0.00246 3.13958 -0.00060 -0.00113 -3.14131 -0.00386 3.13630 3.13884 -0.00418 -3.14057 0.00041 -0.00008 3.14090 3.14081 -0.00076 0.00027 -3.14130 -0.00004 3.14116 -3.14102 0.00018 -0.00033 3.14140 3.14123 -0.00022 -0.00002 3.14140 -3.14122 0.00020 0.00020 -3.14121 -3.14153 0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000036 0.006811 0.001361 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.163202e-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 1 2 2 2 2 3 3 4 4 5 5 6 7 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 6 3 4 16 17 5 6 7 18 7 19 8 20 10 21 10 11 12 22 13 23 14 24 15 25 15 26 27 1.2816 1.5238 1.5136 1.1098 1.1098 1.3858 1.4794 1.3794 1.0928 1.4643 1.0925 1.4901 1.0925 1.3696 1.0967 1.468 1.4267 1.4256 1.1008 1.4077 1.0957 1.4101 1.0968 1.4174 1.0957 1.4141 1.0954 1.0955 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 3 3 3 4 4 16 2 2 5 2 2 7 3 3 7 1 1 3 4 4 5 6 6 10 10 10 11 8 8 9 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 16 17 16 17 17 5 6 6 7 18 18 7 19 19 3 8 8 5 20 20 10 21 21 11 12 12 9 22 22 13 23 23 14 24 24 15 25 25 15 26 26 14 27 27 103.6407 112.1863 112.2177 111.3363 111.281 106.3069 108.1211 127.1125 124.7663 109.2248 123.8909 126.8841 109.9236 124.0505 126.026 120.9819 121.4128 117.6053 109.0894 126.1851 124.7254 120.8639 117.7771 121.359 123.3343 118.5348 118.1309 127.9006 115.425 116.6744 120.7844 119.8458 119.3697 121.1198 118.9469 119.9333 120.3438 119.8534 119.8028 119.9984 119.9243 120.0773 119.6227 120.1325 120.2449 -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 = 0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 4 4 16 16 17 17 3 3 16 16 17 17 2 2 6 6 2 2 5 5 2 2 18 18 3 3 19 19 1 1 3 3 6 6 21 21 11 11 12 12 10 10 12 12 10 10 11 11 9 9 23 23 9 9 24 24 11 11 25 25 12 12 26 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 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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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.14919999999995 AuxInfo=1/0/N:15,13,14,7,4,11,12,5,2,10,8,9,3,6,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:27O1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s1s3;s4s5;s6;;s8s9;s9;s9;s11;s12;s13s14;s2;s2;s4;s5;s7;s8;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.751930 0.000000 2.347581 1.515227 0.000000 4.689622 1.513731 2.362303 0.000000 2.891170 2.347574 1.362030 2.299776 0.000000 1.220672 2.656065 1.474535 3.801771 2.521412 0.000000 4.316876 2.349687 2.312048 1.354178 1.470096 3.743608 0.000000 2.363936 3.046839 2.536522 4.490448 3.825068 1.487230 4.814936 0.000000 4.276825 5.337676 5.021820 6.840956 6.298716 3.845430 7.287104 2.486149 0.000000 2.806087 4.385526 3.769046 5.824469 4.966278 2.457321 6.077914 1.341313 1.471176 0.000000 5.149984 5.455280 5.448801 6.950800 6.775627 4.506595 7.582321 3.059505 1.404572 2.505838 0.000000 5.109175 6.508107 6.123177 7.996459 7.350675 4.874900 8.395849 3.647937 1.406196 2.482225 2.428782 0.000000 6.510683 6.686859 6.800056 8.169886 8.140141 5.886158 8.888683 4.422190 2.427575 3.782913 1.397447 2.798706 0.000000 6.477699 7.564068 7.347182 9.069722 8.620725 6.169994 9.586754 4.844603 2.427902 3.766530 2.798814 1.396313 2.421718 0.000000 7.080429 7.644275 7.641527 9.149329 8.970818 6.598530 9.808948 5.159393 2.804413 4.275436 2.423360 2.423261 1.398204 1.399265 0.000000 4.151639 1.106197 2.185029 2.178758 3.109554 3.004827 3.108084 3.044123 5.112800 4.335822 4.966206 6.398136 6.150707 7.349114 7.245395 0.000000 4.126785 1.106681 2.183749 2.179936 3.108713 2.998505 3.108793 3.066226 5.110712 4.319070 5.267457 6.155915 6.401588 7.143509 7.253319 1.782717 0.000000 5.736046 2.268248 3.392955 1.074256 3.351536 4.791561 2.191475 5.313786 7.542570 6.651828 7.515492 8.706002 8.645839 9.691289 9.667006 2.667702 2.669089 0.000000 2.786300 3.400125 2.188181 3.323034 1.079597 2.885482 2.255356 4.341602 6.725669 5.305257 7.338480 7.691831 8.725823 9.022194 9.483240 4.111781 4.110172 4.341201 0.000000 5.126925 3.401390 3.326932 2.188519 2.243948 4.704123 1.075534 5.855033 8.335570 7.092453 8.647370 9.427843 9.958769 10.638300 10.880052 4.109194 4.110077 2.688492 2.652768 0.000000 3.300769 2.613802 2.695414 4.126107 4.056327 2.207785 4.746742 1.087139 2.763355 2.129637 2.891727 4.005065 4.170466 5.001714 5.071483 2.397211 2.493020 4.785585 4.785948 5.820468 0.000000 2.508705 5.041019 4.131167 6.378623 5.140528 2.671963 6.413581 2.121016 2.185185 1.100999 3.378817 2.744863 4.552304 4.105713 4.844386 5.110777 5.058925 7.293941 5.255903 7.359582 3.102779 0.000000 4.976721 4.834657 4.951648 6.278267 6.256394 4.202680 6.957488 2.851226 2.164610 2.728808 1.088983 3.416721 2.158588 3.887765 3.409469 4.186641 4.795478 6.799988 6.885774 8.009363 2.479935 3.678909 0.000000 4.901962 6.761758 6.194139 8.194346 7.318368 4.878184 8.454052 3.890528 2.167164 2.690782 3.417400 1.089493 3.888194 2.157435 3.409687 6.813625 6.401360 8.972282 7.539346 9.443583 4.447304 2.578387 4.318993 0.000000 7.277883 7.064672 7.342294 8.492713 8.676872 6.567538 9.306205 5.122190 3.413631 4.660442 2.157192 3.887701 1.089010 3.408744 2.159215 6.394849 6.816669 8.868091 9.327697 10.366722 4.709265 5.485046 2.483520 4.977185 0.000000 7.226028 8.493242 8.226496 9.985295 9.466548 7.015897 10.466078 5.761980 3.414469 4.637326 3.887993 2.156492 3.408644 1.089180 2.160160 8.346533 8.020197 10.617118 9.816687 11.504667 5.977820 4.818562 4.976944 2.482135 4.308130 0.000000 8.168937 8.619449 8.689525 10.113075 10.027534 7.677250 10.825329 6.228247 3.893079 5.364085 3.409641 3.409050 2.159921 2.160363 1.088666 8.183137 8.193201 10.577243 10.560329 11.899222 6.080875 5.912993 4.307883 4.307295 2.487598 2.487719 0.000000 1.7708813 0.2333544 0.2125764 -9.91417 -9.91064 -9.91037 -9.91026 -9.90995 -9.90974 -9.90958 -9.90907 -9.90754 -9.90230 -0.95884 -0.79984 -0.79454 -0.73407 -0.68673 -0.68328 -0.66164 -0.65261 -0.59086 -0.55711 -0.54518 -0.51545 -0.49336 -0.48336 -0.46957 -0.45152 -0.41505 -0.41118 -0.41084 -0.39090 -0.38353 -0.38216 -0.36451 -0.35549 -0.34898 -0.34557 -0.33507 -0.32675 -0.32175 -0.30850 -0.30453 -0.28178 -0.26310 -0.23565 -0.21657 -0.20724 -0.19177 -0.10452 -0.06218 -0.04225 -0.02137 0.01982 0.07247 0.08211 0.09220 0.10004 0.10445 0.12766 0.12953 0.13516 0.13662 0.13886 0.14101 0.14626 0.15912 0.17093 0.18028 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AuxInfo=1/0/N:15,13,14,7,4,11,12,5,2,10,8,9,3,6,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:27O1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s1s3;s4s5;s6;;s8s9;s9;s9;s11;s12;s13s14;s2;s2;s4;s5;s7;s8;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.835302 0.000000 2.404867 1.523821 0.000000 4.764813 1.513596 2.387651 0.000000 2.929654 2.357107 1.385769 2.316906 0.000000 1.281628 2.689105 1.479436 3.836417 2.539135 0.000000 4.357769 2.359791 2.333992 1.379383 1.464310 3.763310 0.000000 2.419442 3.091154 2.540112 4.533368 3.848152 1.490100 4.846401 0.000000 4.325606 5.471024 5.089650 6.970826 6.377113 3.893283 7.390244 2.549753 0.000000 2.861878 4.460526 3.803674 5.897731 5.016206 2.488013 6.136302 1.369623 1.468031 0.000000 5.306392 5.475877 5.491442 6.982454 6.861829 4.581714 7.650228 3.095411 1.426737 2.548066 0.000000 5.094011 6.822264 6.288123 8.304020 7.496562 4.959777 8.618188 3.792888 1.425596 2.487344 2.446602 0.000000 6.656122 6.793160 6.890452 8.284400 8.264682 5.983038 9.017418 4.499959 2.464339 3.828703 1.407680 2.819757 0.000000 6.491875 7.922188 7.544425 9.428525 8.802323 6.281168 9.855366 5.009623 2.469562 3.793326 2.827541 1.410133 2.447473 0.000000 7.169911 7.914634 7.808597 9.424941 9.145497 6.717787 10.037909 5.299479 2.853946 4.321053 2.450812 2.445847 1.417387 1.414109 0.000000 4.237643 1.109812 2.197939 2.178307 3.127601 3.044425 3.124068 3.108595 5.259518 4.411225 5.115850 6.634354 6.372211 7.648651 7.540969 0.000000 4.237929 1.109765 2.198294 2.177577 3.129657 3.045020 3.126197 3.110085 5.263367 4.414516 5.120690 6.638030 6.377450 7.652886 7.545929 1.776204 0.000000 5.839483 2.308668 3.444495 1.092830 3.379232 4.858470 2.215060 5.399296 7.728559 6.768249 7.572918 9.103994 8.801705 10.152324 10.022855 2.705159 2.703507 0.000000 2.746676 3.412700 2.193003 3.365496 1.092489 2.857977 2.284626 4.321361 6.739006 5.301620 7.412716 7.714719 8.819376 9.078177 9.573981 4.130301 4.132840 4.393756 0.000000 5.189871 3.421282 3.375098 2.208121 2.271666 4.750463 1.092531 5.908608 8.457175 7.173760 8.741769 9.660433 10.109931 10.917373 11.124639 4.131971 4.134424 2.680335 2.729251 0.000000 3.374191 2.664302 2.708257 4.177670 4.094023 2.224044 4.795778 1.096714 2.850801 2.154533 2.855392 4.248754 4.225807 5.272426 5.267915 2.498521 2.498663 4.882957 4.791413 5.887810 0.000000 2.461006 5.046192 4.088640 6.376025 5.103685 2.622188 6.384337 2.093407 2.194981 1.100842 3.503636 2.656846 4.659240 4.065521 4.889529 5.108998 5.112799 7.334204 5.158267 7.353816 3.090336 0.000000 5.212697 4.655043 4.919208 6.132260 6.304871 4.271599 6.928777 2.818015 2.189066 2.792424 1.095670 3.444541 2.166778 3.923155 3.438804 4.244062 4.249104 6.635163 6.983974 8.019128 2.211593 3.874990 0.000000 4.803814 7.138157 6.380514 8.563301 7.465949 4.950773 8.705095 4.047016 2.179199 2.678119 3.439748 1.096817 3.916571 2.176010 3.439585 7.042654 7.045643 9.446227 7.527505 9.700781 4.732798 2.375288 4.351618 0.000000 7.465546 7.091820 7.406967 8.532765 8.792700 6.666787 9.399666 5.179235 3.454766 4.716502 2.172045 3.915486 1.095729 3.439985 2.180232 6.601511 6.607163 8.925858 9.443568 10.486640 4.698779 5.629859 2.490483 5.012300 0.000000 7.199170 8.929480 8.459107 10.426924 9.670532 7.132764 10.786420 5.948683 3.458669 4.661550 3.922956 2.174755 3.442076 1.095418 2.179978 8.678005 8.682079 11.182901 9.864586 11.832898 6.300335 4.738361 5.018572 2.503890 4.347513 0.000000 8.263692 8.916478 8.874200 10.420018 10.220147 7.807430 11.080611 6.378907 3.949492 5.416539 3.442395 3.439882 2.183631 2.181883 1.095549 8.507688 8.512889 10.972065 10.664664 12.170217 6.292721 5.963963 4.340353 4.346206 2.511950 2.514923 0.000000 1.8261050 0.2262271 0.2015458 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= 172 172 172 172 172 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 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= 6555 NPrTT= 33762 LenC2= 5775 LenP2D= 19330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.79D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -614.784357496487 -614.867113418127 -0.082755921640 -614.932444947233 -0.065331529107 -613.145310191096 1.787134756137 -614.821569013555 -1.676258822459 -615.021849957912 -0.200280944357 -615.026377648427 -0.004527690515 -615.030043716103 -0.003666067676 -615.030284236879 -0.000240520776 -615.030288266002 -0.000004029123 -615.030290220288 -0.000001954286 -615.030365252861 -0.000075032573 -615.030365379053 -0.000000126192 -615.030365342130 0.000000036923 -615.030365443581 -0.000000101451 -615.030365452428 -0.000000008847 -615.030365452570 -0.000000000141 -615.030365452623 -0.000000000053 -615.030365452627 -0.000000000004 -615.030365453 19 6.126162157878e+02 -3.093910660900e+03 1.034680117081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.31196525e-01 1.38943113e+00 3.43029602e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.003513580 -0.080299842 -0.017421088 -0.005801027 -0.002414879 -0.000538362 0.018935508 0.007130952 0.001375609 0.016366683 0.014133826 0.003428802 -0.018781836 0.004152736 0.001470504 0.000258433 0.062651213 0.013141533 0.000177618 -0.019142353 -0.004976739 -0.020877121 0.007154163 -0.001517902 -0.012292989 -0.007367177 -0.001311700 0.023947610 -0.008786693 -0.000789938 -0.002673001 0.007833958 -0.001858020 0.002664766 -0.006879261 0.000669667 -0.000193699 0.009825993 -0.004396690 0.007167460 -0.005827333 0.005921249 0.010506440 0.004126532 0.001362049 0.000746165 0.002006602 -0.000392779 0.000874025 0.001454952 0.000936406 -0.007741303 0.011110335 0.003014608 0.001102548 -0.009228364 -0.002375471 -0.012344027 0.001174892 0.000472371 0.003372029 0.005800836 0.002073975 -0.005700556 0.000450971 0.002963727 -0.003356437 0.001233409 -0.002858077 -0.001676934 -0.004012805 0.001378562 0.001102044 0.003976463 -0.002182216 0.003251593 -0.002061791 0.002279345 0.004479590 0.001802667 0.000130575 0.080299842 0.013626662 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -615.043452070789 -615.043494808550 -0.000042737761 -615.043486815279 0.000007993272 -615.043495319823 -0.000008504544 -615.043519020093 -0.000023700270 -615.043518840637 0.000000179456 -615.043519145568 -0.000000304931 -615.043519185354 -0.000000039785 -615.043519213000 -0.000000027646 -615.043519213554 -0.000000000555 -615.043519213603 -0.000000000049 -615.043519213606 -0.000000000003 -615.043519214 12 6.118465626679e+02 -3.071801728604e+03 1.024078421037e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 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 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 -18.730520 -9.974457 -9.928039 -9.920619 -9.920308 -9.919299 -9.918791 -9.918039 -9.917686 -9.916656 -9.916310 -9.915687 -9.914691 -9.913591 -9.908253 -0.921662 -0.795695 -0.789982 -0.729707 -0.686521 -0.682473 -0.658348 -0.652403 -0.592328 -0.558393 -0.546166 -0.513815 -0.491329 -0.480073 -0.468688 -0.449414 -0.418384 -0.411853 -0.408753 -0.391175 -0.383531 -0.374263 -0.359039 -0.347690 -0.345159 -0.340516 -0.333702 -0.331611 -0.319616 -0.312119 -0.303516 -0.281297 -0.270149 -0.237601 -0.209829 -0.204425 -0.189886 -0.112639 -0.072198 -0.047455 -0.020807 0.018904 0.063599 0.076356 0.086162 0.099635 0.101618 0.120472 0.122884 0.123523 0.130907 0.132134 0.138281 0.142443 0.156767 0.165998 0.183623 0.184416 0.197888 0.210974 0.214905 0.223828 0.246663 0.251938 0.254593 0.258053 0.272747 0.273985 0.283487 0.286630 0.292086 0.299649 0.313999 0.316088 0.321917 0.324114 0.339631 0.342958 0.348460 0.362304 0.363646 0.364333 0.366874 0.373550 0.384560 0.391354 0.392982 0.396208 0.402144 0.415123 0.420793 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13254 0.85917 0.97459 0.86428 1.33691 1.03944 0.98577 0.46963 0.22126 0.36702 1.17423 0.81416 0.72600 0.68367 0.89128 0.88831 0.91785 0.13062 0.12963 0.22740 1.17441 0.81390 0.75575 0.41817 0.92302 0.87413 0.78155 -0.09796 -0.19907 0.22493 1.17449 0.81413 0.75903 0.52848 0.87912 0.94421 0.73597 0.04139 0.13233 0.23694 1.17447 0.81400 0.76031 0.58507 0.91001 0.95538 0.71562 0.07284 0.17777 0.21434 1.17457 0.81375 0.78321 0.39260 0.93217 0.85624 0.70054 0.10040 0.04189 0.18500 1.17447 0.81416 0.76095 0.50284 0.94169 0.89696 0.75439 0.15396 -0.01608 0.24679 1.17437 0.81389 0.75100 0.55402 0.91641 0.92677 0.77252 0.00988 0.11351 0.27315 1.17438 0.81393 0.75803 0.42297 0.91461 0.91587 0.76940 -0.13257 -0.31432 0.21122 1.17444 0.81387 0.75909 0.57410 0.92395 0.96255 0.70343 -0.02275 0.16554 0.20983 1.17439 0.81401 0.75259 0.55929 0.93455 0.92048 0.75350 0.12535 0.10339 0.23999 1.17441 0.81402 0.75500 0.55717 0.92000 0.93743 0.74523 0.05504 0.18196 0.24497 1.17441 0.81411 0.75493 0.52927 0.91355 0.93916 0.75182 -0.03278 0.14689 0.24524 1.17441 0.81413 0.75457 0.53439 0.93234 0.92228 0.75151 0.08908 0.02329 0.24196 1.17443 0.81415 0.75763 0.53270 0.93709 0.91409 0.74459 0.12624 -0.00553 0.24026 0.50000 0.25172 0.50009 0.25184 0.51255 0.24454 0.51013 0.20673 0.51368 0.23932 0.51900 0.25913 0.50845 0.22361 0.51765 0.25736 0.51505 0.24609 0.51581 0.25598 0.51566 0.25308 0.51543 0.25200 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 C C C C C C C C C C C C C C H H H H H H H H H H H H -0.250603 -0.583162 0.331170 -0.246106 -0.379821 0.019628 -0.230132 -0.305524 0.466480 -0.264041 -0.377530 -0.385240 -0.236617 -0.237956 -0.235658 0.248280 0.248065 0.242916 0.283139 0.247003 0.221875 0.267943 0.224986 0.238865 0.228213 0.231255 0.232572 0.00000 3.46131843e-01 1.57614621e+00 -1.10836082e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8798 4.0062 -0.2817 4.1113 -66.4434 -84.5045 -93.5957 -7.4280 0.3236 -0.3601 15.0711 -2.9899 -12.0812 -7.4280 0.3236 -0.3601 3.7748 18.6159 -9.6350 17.2303 7.0066 -3.4599 -6.6438 -4.5878 -5.2867 -2.0970 -5148.8757 -799.8899 -113.6815 30.6787 12.6276 -21.2656 22.0399 24.5575 24.3219 -1022.3232 -1156.5325 -162.3396 -8.5318 10.3413 9.7886 0 -615.0435192 6.502E-9 8.274E-5 11.2050106,-2.2229435,-8.9820671,-5.5225477,0.2405742,-0.2677609 C01 [X(C14H12O1)] 0.3461318 1.5761462 -0.1108361 @ 0.000019965 -0.000025926 -0.000012303 -0.000016925 -0.000016409 0.000348055 0.000145071 0.000089413 -0.000204759 0.000084209 0.000041789 -0.000331049 -0.000065406 0.000040011 -0.000036307 -0.000059127 -0.000085761 0.000037437 0.000003096 -0.000120023 0.000195932 -0.000210879 0.000128753 -0.000071274 -0.000020946 -0.000090947 -0.000059666 0.000205570 -0.000118186 0.000051629 0.000012160 0.000085730 0.000053613 -0.000022974 0.000028820 0.000017619 0.000004142 0.000019935 -0.000006158 0.000015686 -0.000010124 -0.000016371 -0.000006151 0.000010810 0.000004606 -0.000054476 -0.000013743 -0.000002544 0.000037328 0.000027516 0.000009320 -0.000028588 0.000033731 -0.000011567 -0.000030185 -0.000032595 0.000003544 -0.000038612 -0.000008955 0.000012152 0.000042906 0.000002618 0.000030335 -0.000038905 0.000027159 0.000023942 0.000002693 -0.000003625 -0.000034815 -0.000003530 -0.000015777 -0.000011832 -0.000011056 0.000012796 0.000004291 0.000014240 -0.000000623 0.000001242 0.000020692 -0.000006385 0.000004926 184.14919999999995 AuxInfo=1/0/N:15,13,14,7,4,11,12,5,2,10,8,9,3,6,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:27O1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s1s3;s4s5;s6;;s8s9;s9;s9;s11;s12;s13s14;s2;s2;s4;s5;s7;s8;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000243424 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:15,13,14,7,4,11,12,5,2,10,8,9,3,6,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:27O1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s1s3;s4s5;s6;;s8s9;s9;s9;s11;s12;s13s14;s2;s2;s4;s5;s7;s8;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19574.inp" -scrdir="/scratch/" chk=000243424-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 000243424 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000360 0.000083 0.018419 0.004587 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.728368e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 820.8332037059 174 408 174 52 52 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 0 184.14919999999995 AuxInfo=1/0/N:15,13,14,7,4,11,12,5,2,10,8,9,3,6,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:27O1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s1s3;s4s5;s6;;s8s9;s9;s9;s11;s12;s13s14;s2;s2;s4;s5;s7;s8;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.835303 0.000000 2.404868 1.523821 0.000000 4.764814 1.513596 2.387651 0.000000 2.929654 2.357107 1.385769 2.316906 0.000000 1.281628 2.689105 1.479437 3.836418 2.539136 0.000000 4.357769 2.359791 2.333992 1.379384 1.464309 3.763311 0.000000 2.419442 3.091154 2.540111 4.533367 3.848152 1.490100 4.846401 0.000000 4.325606 5.471024 5.089650 6.970827 6.377113 3.893283 7.390244 2.549753 0.000000 2.861878 4.460526 3.803674 5.897730 5.016205 2.488012 6.136302 1.369623 1.468032 0.000000 5.306392 5.475877 5.491442 6.982454 6.861829 4.581714 7.650228 3.095411 1.426736 2.548067 0.000000 5.094010 6.822264 6.288122 8.304020 7.496562 4.959777 8.618188 3.792888 1.425595 2.487345 2.446602 0.000000 6.656123 6.793160 6.890451 8.284400 8.264682 5.983038 9.017418 4.499960 2.464339 3.828704 1.407680 2.819757 0.000000 6.491874 7.922187 7.544424 9.428525 8.802322 6.281167 9.855366 5.009623 2.469562 3.793326 2.827541 1.410132 2.447473 0.000000 7.169911 7.914635 7.808597 9.424942 9.145497 6.717787 10.037909 5.299480 2.853946 4.321054 2.450812 2.445847 1.417387 1.414109 0.000000 4.237643 1.109811 2.197939 2.178307 3.127600 3.044425 3.124068 3.108594 5.259518 4.411224 5.115849 6.634353 6.372211 7.648650 7.540969 0.000000 4.237929 1.109765 2.198294 2.177577 3.129657 3.045020 3.126198 3.110084 5.263367 4.414516 5.120690 6.638030 6.377450 7.652886 7.545930 1.776204 0.000000 5.839484 2.308668 3.444495 1.092829 3.379231 4.858471 2.215060 5.399295 7.728560 6.768249 7.572919 9.103994 8.801706 10.152323 10.022856 2.705159 2.703507 0.000000 2.746676 3.412700 2.193003 3.365496 1.092489 2.857977 2.284626 4.321361 6.739006 5.301620 7.412715 7.714719 8.819375 9.078176 9.573981 4.130301 4.132840 4.393756 0.000000 5.189872 3.421282 3.375099 2.208121 2.271666 4.750464 1.092531 5.908608 8.457176 7.173760 8.741769 9.660434 10.109931 10.917373 11.124640 4.131972 4.134424 2.680335 2.729252 0.000000 3.374192 2.664302 2.708257 4.177670 4.094023 2.224045 4.795779 1.096714 2.850801 2.154534 2.855391 4.248754 4.225807 5.272426 5.267915 2.498521 2.498663 4.882957 4.791413 5.887811 0.000000 2.461006 5.046192 4.088639 6.376025 5.103684 2.622187 6.384336 2.093407 2.194981 1.100841 3.503636 2.656846 4.659241 4.065521 4.889530 5.108997 5.112799 7.334204 5.158266 7.353816 3.090336 0.000000 5.212697 4.655043 4.919208 6.132260 6.304871 4.271599 6.928777 2.818015 2.189066 2.792425 1.095670 3.444541 2.166778 3.923154 3.438804 4.244062 4.249104 6.635164 6.983974 8.019129 2.211593 3.874990 0.000000 4.803813 7.138157 6.380514 8.563302 7.465949 4.950772 8.705095 4.047016 2.179199 2.678119 3.439748 1.096817 3.916571 2.176010 3.439585 7.042654 7.045643 9.446227 7.527505 9.700782 4.732798 2.375289 4.351618 0.000000 7.465546 7.091819 7.406967 8.532765 8.792700 6.666786 9.399666 5.179235 3.454765 4.716502 2.172045 3.915486 1.095729 3.439984 2.180232 6.601511 6.607163 8.925859 9.443567 10.486640 4.698779 5.629859 2.490483 5.012300 0.000000 7.199170 8.929480 8.459107 10.426925 9.670532 7.132764 10.786421 5.948684 3.458669 4.661551 3.922956 2.174756 3.442076 1.095418 2.179978 8.678005 8.682079 11.182902 9.864586 11.832899 6.300335 4.738362 5.018573 2.503891 4.347512 0.000000 8.263692 8.916478 8.874200 10.420018 10.220147 7.807430 11.080610 6.378907 3.949491 5.416540 3.442395 3.439881 2.183631 2.181883 1.095549 8.507688 8.512889 10.972065 10.664664 12.170217 6.292720 5.963963 4.340353 4.346206 2.511950 2.514922 0.000000 C14H12O 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 0 184.14919999999995 AuxInfo=1/0/N:15,13,14,7,4,11,12,5,2,10,8,9,3,6,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:27O1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s1s3;s4s5;s6;;s8s9;s9;s9;s11;s12;s13s14;s2;s2;s4;s5;s7;s8;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8261046 0.2262271 0.2015458 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= 6555 NPrTT= 33762 LenC2= 5775 LenP2D= 19330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.79D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -614.809746605612 -614.881974637494 -0.072228031881 -614.907898214331 -0.025923576837 -613.192343544216 1.715554670115 -614.845317753086 -1.652974208870 -615.026349339947 -0.181031586860 -615.037189387153 -0.010840047206 -615.042868566303 -0.005679179151 -615.043464553825 -0.000595987522 -615.043489291666 -0.000024737841 -615.043491277758 -0.000001986092 -615.043523332532 -0.000032054774 -615.043523250440 0.000000082092 -615.043523470745 -0.000000220305 -615.043523489140 -0.000000018395 -615.043523526112 -0.000000036971 -615.043523526676 -0.000000000564 -615.043523526780 -0.000000000104 -615.043523526795 -0.000000000015 -615.043523527 19 6.118465322538e+02 -3.071801568899e+03 1.024078309412e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 939524096 MDV= 823504364 LenX= 823504364 LenY= 823473647 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= 15225 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595627. 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= 15225 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= 7.55D-15 1.19D-09 XBig12= 1.15D+03 2.12D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.55D-15 1.19D-09 XBig12= 1.61D+02 2.60D+00. 81 vectors produced by pass 2 Test12= 7.55D-15 1.19D-09 XBig12= 6.93D-01 9.11D-02. 81 vectors produced by pass 3 Test12= 7.55D-15 1.19D-09 XBig12= 4.65D-04 3.31D-03. 60 vectors produced by pass 4 Test12= 7.55D-15 1.19D-09 XBig12= 1.10D-07 3.28D-05. 10 vectors produced by pass 5 Test12= 7.55D-15 1.19D-09 XBig12= 5.41D-12 3.12D-07. 2 vectors produced by pass 6 Test12= 7.55D-15 1.19D-09 XBig12= 1.17D-15 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 396 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.827 -3.346 159.146 0.026 0.076 62.504 609.893 -11.742 371.741 0.017 0.215 94.254 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1171S 2018-01-20T21:37:43.000+01:00 -18.73052 -9.97446 -9.92804 -9.92062 -9.92031 -9.91930 -9.91879 -9.91804 -9.91769 -9.91666 -9.91631 -9.91569 -9.91469 -9.91359 -9.90826 -0.92166 -0.79570 -0.78998 -0.72971 -0.68652 -0.68247 -0.65835 -0.65240 -0.59233 -0.55839 -0.54617 -0.51382 -0.49133 -0.48007 -0.46869 -0.44942 -0.41838 -0.41185 -0.40876 -0.39118 -0.38353 -0.37426 -0.35904 -0.34769 -0.34516 -0.34052 -0.33370 -0.33161 -0.31962 -0.31212 -0.30352 -0.28130 -0.27015 -0.23760 -0.20983 -0.20442 -0.18989 -0.11264 -0.07220 -0.04746 -0.02081 0.01890 0.06359 0.07635 0.08616 0.09964 0.10161 0.12047 0.12288 0.12352 0.13091 0.13213 0.13828 0.14244 0.15677 0.16600 0.18362 0.18442 0.19789 0.21097 0.21490 0.22383 0.24665 0.25193 0.25459 0.25805 0.27275 0.27398 0.28348 0.28663 0.29208 0.29965 0.31399 0.31609 0.32192 0.32411 0.33963 0.34295 0.34846 0.36230 0.36365 0.36433 0.36689 0.37355 0.38456 0.39136 0.39298 0.39621 0.40214 0.41511 0.42079 0.42704 0.43825 0.44773 0.45296 0.46399 0.47790 0.48703 0.50396 0.52498 0.52840 0.54804 0.55616 0.57130 0.57265 0.60167 0.61814 0.62632 0.65041 0.65726 0.67591 0.69423 0.70804 0.73204 0.78526 0.78711 0.81378 0.86789 0.88130 0.89907 0.90754 0.91917 0.92757 0.93710 0.96611 0.99088 1.02414 1.02679 1.04002 1.07109 1.10057 1.11315 1.13505 1.15324 1.17715 1.20718 1.24078 1.28535 1.29935 1.38080 1.41180 1.45155 1.48524 1.68781 22.26942 22.41401 22.45641 22.49646 22.54338 22.55838 22.58400 22.61700 22.64868 22.67688 22.70356 22.74957 22.75649 22.78456 41.56886 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 C C C C C C C C C C C C C C H H H H H H H H H H H H -0.250601 -0.583124 0.331160 -0.246102 -0.379823 0.019608 -0.230138 -0.305515 0.466487 -0.264052 -0.377543 -0.385242 -0.236649 -0.237969 -0.235641 0.248262 0.248066 0.242915 0.283142 0.247006 0.221886 0.267945 0.224994 0.238878 0.228226 0.231260 0.232564 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 C C C C C C C C C C C C C C -0.250601 -0.086796 0.331160 -0.003187 -0.096682 0.019608 0.016868 -0.083629 0.466487 0.003893 -0.152549 -0.146364 -0.008423 -0.006709 -0.003077 0.00000 3.33628554e-01 1.58276348e+00 -2.94117396e-03 3.27827395e+02 -3.34626192e+00 1.59145772e+02 2.58144071e-02 7.61942293e-02 6.25038598e+01 -5.4431 -0.3129 0.0004 0.0005 0.0009 3.4119 28.4169 51.9549 58.3370 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 28.3867 51.9137 58.2943 95.4450 124.6085 170.2811 211.4032 224.0185 277.2351 302.0743 360.4105 402.6820 427.4593 490.2421 511.3336 519.2131 566.2033 614.9100 673.3146 696.4664 709.5494 747.1227 774.3927 809.1111 844.5935 847.2490 877.2847 888.0698 906.2251 925.8528 928.2012 960.5628 967.1433 979.6602 988.2149 996.9917 1016.2265 1017.7135 1023.4111 1039.5455 1083.5637 1090.4120 1099.1585 1173.8370 1190.4841 1192.6922 1218.2081 1238.1864 1280.6198 1304.8378 1327.0981 1336.9477 1360.1318 1386.3064 1391.6138 1439.7373 1483.9111 1497.8765 1512.8810 1579.4843 1580.7249 1609.4734 1638.4425 2975.3476 3020.5936 3092.8926 3124.2770 3125.0900 3129.4482 3141.0101 3151.4806 3167.1390 3168.6855 3188.1775 3204.3020 4.1156 3.5061 4.8977 5.2931 3.4218 4.5474 3.2741 7.2910 3.0356 5.6511 1.6378 2.7612 6.1080 2.7825 4.8392 2.5302 6.6971 6.4351 3.0432 1.5456 1.3670 6.9183 1.9502 5.8913 4.5238 1.2845 1.8384 3.8206 1.8232 1.4419 1.5230 1.4208 1.7452 1.3869 6.1320 1.3172 1.5659 1.2131 2.3429 3.3982 1.6093 1.1365 1.2198 1.0646 1.1443 1.8243 1.4963 1.7033 2.6336 1.6965 2.0414 1.5948 2.1963 6.1749 1.1653 2.3039 2.3437 6.3258 9.1152 5.7893 5.6611 5.9394 5.6373 1.0613 1.0967 1.0893 1.0875 1.0877 1.0875 1.0916 1.0964 1.1016 1.0875 1.0968 1.1074 0.0020 0.0056 0.0098 0.0284 0.0313 0.0777 0.0862 0.2156 0.1375 0.3038 0.1253 0.2638 0.6576 0.3940 0.7455 0.4019 1.2650 1.4336 0.8129 0.4417 0.4055 2.2753 0.6891 2.2724 1.9013 0.5432 0.8336 1.7753 0.8822 0.7283 0.7731 0.7724 0.9618 0.7843 3.5282 0.7714 0.9528 0.7403 1.4458 2.1636 1.1133 0.7962 0.8683 0.8643 0.9555 1.5290 1.3083 1.5385 2.5448 1.7018 2.1183 1.6795 2.3939 6.9919 1.3296 2.8137 3.0407 8.3621 12.2922 8.5096 8.3342 9.0649 8.9163 5.5354 5.8954 6.1392 6.2540 6.2588 6.2747 6.3454 6.4157 6.5104 6.4336 6.5684 6.6993 1.1085 0.0684 0.6275 0.5231 0.7387 0.6016 0.4955 0.9735 0.9234 6.1422 14.0070 0.0234 0.5978 13.7348 9.2808 1.5304 29.7936 0.1409 29.5012 5.7377 93.3500 21.5272 56.3347 22.2939 6.0045 0.3657 0.8392 2.3983 28.4060 2.5112 0.2160 0.4823 19.4958 0.1723 3.4001 3.5826 26.6576 38.7354 10.5489 114.6541 10.9206 0.7115 0.1091 0.9739 23.5337 90.3285 8.2273 53.9940 24.0882 17.1504 34.4785 94.1458 12.0227 24.8649 16.8104 24.7313 17.6755 212.4296 147.2483 97.7619 17.5898 2.3480 231.6829 5.5201 6.5406 0.5660 14.9861 0.5258 4.3017 5.6304 40.0821 33.9597 4.9841 7.4647 18.8857 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.16 0.00 0.00 0.09 0.00 0.00 -0.02 0.00 0.00 0.16 0.00 0.00 -0.02 0.00 0.00 -0.09 0.00 0.00 0.09 0.00 0.00 -0.08 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 -0.22 0.00 0.00 0.20 0.00 0.00 -0.18 0.00 0.00 0.25 0.00 0.00 0.06 -0.03 0.06 0.11 0.03 -0.06 0.11 0.00 0.00 0.24 0.00 0.00 -0.09 0.00 0.00 0.11 0.00 0.00 -0.09 0.00 0.00 -0.01 0.00 0.00 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