Gaussian 09 GINC-KIMIK2023 CBGUSER 000099561 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.15129999999988 0 1 AuxInfo=1/0/N:15,12,10,9,11,14,16,8,6,13,7,5,17,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:25OO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;s5;s4s5;s7;s6;s8s9;s6;s8;s3;s11s13;s12;s4s15;s1s2s13;s9;s10;s11;s12;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10937.inp" -scrdir="/scratch/" chk=000099561.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000099561 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 17 25 17 5 13 7 16 6 7 9 11 8 10 12 10 18 19 14 20 15 21 14 17 22 16 23 24 1.3632 0.981 1.2296 1.3492 1.3528 1.3491 1.3528 1.4132 1.3933 1.398 1.4015 1.4131 1.3981 1.4016 1.3874 1.0875 1.0873 1.386 1.0878 1.3859 1.0877 1.378 1.4527 1.0843 1.3779 1.0834 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 5 7 3 3 6 5 5 9 4 4 5 7 7 10 6 6 10 8 8 9 6 6 14 8 8 15 3 3 14 11 11 13 12 12 16 4 4 15 1 1 2 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 25 13 16 6 7 7 9 11 11 5 8 8 10 12 12 10 18 18 9 19 19 14 20 20 15 21 21 14 17 17 13 22 22 16 23 23 15 24 24 2 13 13 111.8042 118.9658 118.9725 120.6941 119.816 119.4898 120.5265 118.6461 120.8274 119.8192 120.6914 119.4895 120.533 118.6475 120.8195 119.9872 120.9227 119.0901 119.974 120.933 119.093 120.285 120.7342 118.9808 120.2779 120.7397 118.9823 124.0574 115.5881 120.3544 117.3516 120.2062 122.4422 117.3602 121.2551 121.3847 124.0505 115.0627 120.8868 121.5409 112.0331 126.426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 13 13 5 5 16 16 7 7 3 3 7 7 3 3 6 6 5 5 11 11 5 5 9 9 4 4 5 5 7 7 12 12 7 7 10 10 6 6 18 18 6 6 20 20 8 8 21 21 3 3 17 17 3 3 14 14 12 12 23 23 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 17 17 5 5 13 13 7 7 16 16 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 10 10 10 10 14 14 14 14 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 16 2 13 6 7 14 17 5 8 15 24 9 11 9 11 4 8 4 8 10 18 10 18 14 20 14 20 10 12 10 12 9 19 9 19 15 21 15 21 8 19 8 19 13 22 13 22 16 23 16 23 11 22 11 22 1 2 1 2 4 24 4 24 -0.0074 -179.9932 -0.0001 -179.9902 -0.0057 -179.9647 180.0 -0.0047 0.005 180.0 -179.9949 0.0052 -0.0048 179.9953 -0.0098 179.9949 180.0 0.0047 0.0 180.0 179.9999 -0.0001 -0.005 179.9998 179.9951 -0.0001 -179.9952 0.0046 0.0001 179.9999 -0.0048 179.9986 179.9953 -0.0012 -0.0046 179.9954 179.9952 -0.0048 0.0048 -179.9986 -179.9952 0.0014 -0.0003 179.9953 179.995 -0.0094 0.0047 180.0 -179.9953 0.0 0.0059 -179.9896 179.963 -0.0325 -0.053 179.962 179.9864 0.0014 -0.005 -179.9997 179.9997 0.005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 150 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 25 25 25 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= 36966 LenC2= 6366 LenP2D= 21847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.26D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01391 0.01649 0.02005 0.02027 0.02063 0.02072 0.02080 0.02111 0.02113 0.02170 0.02173 0.02175 0.02178 0.02178 0.02203 0.02253 0.02255 0.02319 0.02320 0.02347 0.02350 0.02362 0.12064 0.16000 0.16000 0.16000 0.16000 0.16009 0.16069 0.16624 0.22091 0.22428 0.22655 0.23051 0.24066 0.24507 0.24848 0.24943 0.25000 0.25136 0.25620 0.28353 0.35062 0.35078 0.35104 0.35123 0.35406 0.35520 0.35602 0.36777 0.38215 0.39386 0.41955 0.43756 0.43845 0.44810 0.44972 0.46559 0.46789 0.47689 0.48184 0.48474 0.51792 0.52126 0.52900 0.53442 0.54370 0.55913 0.90992 RFO step: Lambda=-5.33295728D-06. 1 2 0.00080315 0.00000041 0.00000029 0.00000005 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 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 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 2.62111 1.88373 2.37930 2.59505 2.55710 2.60362 2.55476 2.73776 2.77628 2.72599 2.70040 2.73254 2.72910 2.69988 2.61065 2.07211 2.07296 2.63857 2.07075 2.64410 2.07166 2.70289 2.83940 2.06558 2.69662 2.06830 2.07248 1.89192 2.06021 2.05790 2.13396 2.07497 2.07426 2.10028 2.05507 2.12783 2.07710 2.13393 2.07215 2.10016 2.05739 2.12564 2.10778 2.07104 2.10436 2.11174 2.06902 2.10243 2.08985 2.08539 2.10794 2.08590 2.08491 2.11237 2.16280 2.07966 2.04073 2.06448 2.14028 2.07843 2.06717 2.11976 2.09626 2.16408 2.02036 2.09874 2.13518 1.99327 2.15474 -0.00004 3.14157 -0.00002 -3.14158 -0.00001 -3.14155 -3.14159 -0.00001 0.00001 3.14159 -3.14158 0.00002 -0.00002 3.14158 -0.00002 3.14158 -3.14159 0.00001 0.00001 -3.14158 -3.14159 0.00001 0.00001 3.14159 -3.14158 0.00000 -3.14159 0.00001 0.00000 3.14159 -0.00001 3.14159 3.14158 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00001 -3.14159 3.14159 -0.00001 -0.00003 3.14156 3.14157 -0.00002 0.00000 3.14159 3.14159 0.00000 0.00003 -3.14156 3.14158 -0.00002 -0.00033 3.14128 3.14132 -0.00027 0.00000 -3.14158 3.14159 0.00001 -0.00002 -0.00045 -0.00051 0.00028 -0.00026 0.00021 -0.00025 -0.00085 -0.00039 -0.00013 0.00006 -0.00077 -0.00011 0.00002 0.00001 -0.00006 -0.00009 -0.00039 -0.00004 -0.00019 -0.00006 0.00013 -0.00053 -0.00004 -0.00007 -0.00012 -0.00006 -0.00017 -0.00003 -0.00003 -0.00013 0.00003 0.00010 0.00006 0.00026 -0.00032 -0.00003 -0.00003 0.00007 0.00005 0.00015 -0.00020 -0.00013 0.00006 0.00008 -0.00015 0.00007 0.00008 -0.00004 -0.00004 0.00008 -0.00006 0.00001 0.00005 0.00004 -0.00002 -0.00003 -0.00011 0.00020 -0.00009 -0.00004 0.00016 -0.00012 0.00001 0.00003 -0.00004 0.00015 -0.00023 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00027 0.00005 0.00018 -0.00023 0.00013 -0.00009 -0.00045 0.00044 0.00009 0.00013 -0.00048 0.00008 0.00011 -0.00028 -0.00001 0.00000 -0.00024 0.00001 -0.00027 -0.00001 0.00033 0.00018 -0.00008 0.00014 -0.00003 -0.00002 0.00029 -0.00008 -0.00019 0.00004 -0.00003 0.00000 -0.00011 0.00008 0.00003 -0.00020 0.00013 0.00007 -0.00011 0.00006 0.00005 0.00009 -0.00053 0.00044 0.00005 -0.00053 0.00047 0.00001 -0.00030 0.00030 -0.00006 -0.00017 0.00024 0.00006 0.00017 -0.00023 -0.00011 0.00083 -0.00072 -0.00001 0.00034 -0.00034 0.00006 0.00035 -0.00041 -0.00062 0.00025 0.00037 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00099 -0.00055 0.00055 -0.00040 0.00043 -0.00046 -0.00192 -0.00090 -0.00016 0.00015 -0.00168 -0.00010 0.00008 0.00018 -0.00015 -0.00024 -0.00075 -0.00009 -0.00028 -0.00014 0.00037 -0.00139 -0.00007 -0.00003 -0.00032 -0.00014 -0.00142 -0.00008 -0.00011 -0.00049 0.00028 0.00021 0.00032 0.00093 -0.00126 0.00006 -0.00010 0.00004 0.00031 0.00052 -0.00083 -0.00044 0.00024 0.00019 -0.00045 0.00030 0.00015 -0.00027 -0.00025 0.00053 -0.00030 0.00003 0.00027 0.00025 -0.00004 -0.00021 -0.00035 0.00097 -0.00062 -0.00009 0.00091 -0.00083 0.00008 0.00009 -0.00017 0.00087 -0.00099 0.00012 -0.00001 0.00002 0.00001 -0.00004 0.00002 -0.00005 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00003 0.00003 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 0.00003 0.00003 0.00008 0.00010 0.00001 0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00013 -0.00073 -0.00050 0.00074 -0.00063 0.00056 -0.00055 -0.00237 -0.00046 -0.00006 0.00028 -0.00215 -0.00002 0.00019 -0.00010 -0.00016 -0.00024 -0.00099 -0.00008 -0.00055 -0.00015 0.00070 -0.00121 -0.00016 0.00011 -0.00035 -0.00017 -0.00113 -0.00016 -0.00029 -0.00045 0.00024 0.00020 0.00022 0.00101 -0.00123 -0.00014 0.00003 0.00012 0.00020 0.00058 -0.00078 -0.00034 -0.00029 0.00063 -0.00039 -0.00023 0.00062 -0.00027 -0.00056 0.00082 -0.00036 -0.00015 0.00051 0.00032 0.00013 -0.00045 -0.00046 0.00180 -0.00134 -0.00009 0.00126 -0.00117 0.00014 0.00044 -0.00058 0.00025 -0.00074 0.00050 0.00000 0.00002 0.00001 -0.00003 0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00002 0.00003 0.00008 0.00010 0.00003 0.00005 0.00001 -0.00001 0.00000 -0.00001 2.62124 1.88301 2.37880 2.59579 2.55647 2.60418 2.55421 2.73539 2.77582 2.72592 2.70069 2.73039 2.72908 2.70007 2.61054 2.07196 2.07272 2.63758 2.07067 2.64355 2.07151 2.70359 2.83819 2.06542 2.69674 2.06796 2.07232 1.89079 2.06005 2.05760 2.13351 2.07521 2.07446 2.10050 2.05609 2.12660 2.07696 2.13395 2.07227 2.10036 2.05797 2.12486 2.10744 2.07075 2.10499 2.11134 2.06879 2.10306 2.08958 2.08484 2.10876 2.08554 2.08476 2.11288 2.16311 2.07979 2.04028 2.06402 2.14207 2.07709 2.06707 2.12101 2.09510 2.16422 2.02080 2.09816 2.13543 1.99252 2.15523 -0.00004 3.14159 -0.00001 3.14157 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00001 -3.14158 0.00000 3.14159 3.14158 -0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00001 -3.14158 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14158 3.14159 -0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14158 -3.14159 0.00001 -0.00024 3.14138 3.14135 -0.00021 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000850 0.000159 0.003386 0.000803 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.567993e-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 1 1 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 17 25 17 5 13 7 16 6 7 9 11 8 10 12 10 18 19 14 20 15 21 14 17 22 16 23 24 1.387 0.9968 1.2591 1.3732 1.3532 1.3778 1.3519 1.4488 1.4691 1.4425 1.429 1.446 1.4442 1.4287 1.3815 1.0965 1.097 1.3963 1.0958 1.3992 1.0963 1.4303 1.5025 1.0931 1.427 1.0945 1.0967 -DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0009|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 17 5 7 3 3 6 5 5 9 4 4 5 7 7 10 6 6 10 8 8 9 6 6 14 8 8 15 3 3 14 11 11 13 12 12 16 4 4 15 1 1 2 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 25 13 16 6 7 7 9 11 11 5 8 8 10 12 12 10 18 18 9 19 19 14 20 20 15 21 21 14 17 17 13 22 22 16 23 23 15 24 24 2 13 13 108.3991 118.0414 117.9087 122.2669 118.8868 118.8463 120.3373 117.7469 121.9158 119.0093 122.2651 118.7256 120.33 117.88 121.7899 120.767 118.662 120.571 120.9937 118.5459 120.4604 119.7396 119.4842 120.7763 119.5135 119.4566 121.0299 123.9191 119.1558 116.9251 118.2861 122.6288 119.0851 118.4399 121.4531 120.107 123.9928 115.7581 120.2491 122.337 114.2057 123.4573 -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 = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001 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 25 25 13 13 5 5 16 16 7 7 3 3 7 7 3 3 6 6 5 5 11 11 5 5 9 9 4 4 5 5 7 7 12 12 7 7 10 10 6 6 18 18 6 6 20 20 8 8 21 21 3 3 17 17 3 3 14 14 12 12 23 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 17 17 5 5 13 13 7 7 16 16 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 10 10 10 10 14 14 14 14 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 2 13 6 7 14 17 5 8 15 24 9 11 9 11 4 8 4 8 10 18 10 18 14 20 14 20 10 12 10 12 9 19 9 19 15 21 15 21 8 19 8 19 13 22 13 22 16 23 16 23 11 22 11 22 1 2 1 2 4 24 4 -0.0021 179.9986 -0.0009 180.0009 -0.0006 -179.9977 180.0 -0.0004 0.0003 -180.0003 -179.9992 0.001 -0.001 -180.0007 -0.0014 179.9991 180.0003 0.0008 0.0004 -179.9992 180.0002 0.0006 0.0003 -180.0003 -179.9995 -0.0001 -179.9996 0.0003 -0.0001 -180.0001 -0.0005 179.9997 -180.0004 -0.0002 -0.0001 180.0 179.9998 -0.0001 0.0004 -179.9998 179.9999 -0.0003 -0.0017 179.9983 179.999 -0.001 0.0 179.9999 179.9999 -0.0002 0.002 -179.9981 -180.001 -0.001 -0.0186 179.982 179.9842 -0.0152 -0.0001 180.0006 -180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.15129999999988 AuxInfo=1/0/N:15,12,10,9,11,14,16,8,6,13,7,5,17,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:25OO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;s5;s4s5;s7;s6;s8s9;s6;s8;s3;s11s13;s12;s4s15;s1s2s13;s9;s10;s11;s12;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263665 0.000000 2.548805 3.541083 0.000000 4.468897 6.130421 2.735069 0.000000 3.895474 4.707969 1.349219 2.372988 0.000000 4.822381 5.031616 2.400824 3.657827 1.413163 0.000000 4.694559 5.909522 2.373024 1.349133 1.393340 2.424252 0.000000 6.080545 7.128311 3.657830 2.400670 2.424200 2.784618 1.413109 0.000000 6.172001 6.415243 3.673942 4.158310 2.440999 1.398018 2.809180 2.411978 0.000000 6.702951 7.338891 4.158502 3.673910 2.809286 2.412084 2.441085 1.398081 1.387390 0.000000 4.692987 4.265223 2.774625 4.793723 2.420768 1.401486 3.693935 4.186003 2.434486 3.698488 0.000000 7.039181 8.327700 4.793802 2.774544 3.693981 4.186087 2.420810 1.401569 3.698446 2.434518 5.587370 0.000000 2.335539 2.396625 1.352840 4.087809 2.327764 2.725920 3.605392 4.751827 4.123841 4.955277 2.361125 5.997740 0.000000 3.618647 2.886169 2.411880 4.982492 2.778245 2.417489 4.171584 5.019628 3.698904 4.829546 1.385982 6.383767 1.378023 0.000000 6.879763 8.483001 4.982403 2.411722 4.171489 5.019581 2.778150 2.417418 4.829369 3.698845 6.383626 1.385915 6.301413 6.949732 0.000000 5.679512 7.453656 4.087808 1.352837 3.605403 4.751883 2.327768 2.725887 4.955167 4.123873 5.997703 2.361101 5.440450 6.301522 1.377935 0.000000 1.363242 1.229632 2.374499 4.904760 3.624894 4.177591 4.745805 6.016943 5.575106 6.358104 3.705408 7.166306 1.452733 2.456154 7.268551 6.224697 0.000000 6.974419 6.923398 4.564191 5.245741 3.431781 2.167855 3.896622 3.392305 1.087481 2.138817 2.688699 4.570538 4.782401 4.069122 5.792096 6.014356 6.223768 0.000000 7.790151 8.385582 5.245791 4.564085 3.896587 3.392248 3.431772 2.167903 2.138732 1.087340 4.570429 2.688774 6.014314 5.792110 4.069117 4.782409 7.429572 2.444802 0.000000 5.679820 4.952050 3.862355 5.771893 3.416721 2.169250 4.587633 4.841132 2.686971 4.068455 1.087780 6.226346 3.349014 2.136625 7.163266 6.914579 4.587492 2.481640 4.754313 0.000000 8.086932 9.279672 5.771973 3.862236 4.587680 4.841233 3.416747 2.169352 4.068481 2.687015 6.226376 1.087742 6.914620 7.163421 2.136550 3.348934 8.145103 4.754491 2.481819 6.726660 0.000000 4.045185 2.652635 3.395380 6.038826 3.862468 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79474 -18.75720 -14.00257 -13.99701 -10.02759 -9.95376 -9.94863 -9.94697 -9.93921 -9.93476 -9.93196 -9.93092 -9.92974 -9.92675 -9.92481 -9.92450 -9.92161 -1.02547 -0.93775 -0.90248 -0.87797 -0.80253 -0.75865 -0.75769 -0.71511 -0.69789 -0.64331 -0.62129 -0.59455 -0.57086 -0.56043 -0.51415 -0.50409 -0.48984 -0.46393 -0.45740 -0.44025 -0.41826 -0.41633 -0.40737 -0.39800 -0.39748 -0.38163 -0.37286 -0.36886 -0.35916 -0.34717 -0.32953 -0.32004 -0.31913 -0.29351 -0.27894 -0.26753 -0.24175 -0.23505 -0.22284 -0.20624 -0.18881 -0.11011 -0.09344 -0.06637 -0.02607 -0.01416 0.03381 0.05530 0.08636 0.09191 0.09680 0.10030 0.11689 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13232 0.85937 0.95657 0.87334 1.20170 1.00789 1.25705 0.38038 0.20385 0.50213 1.13247 0.85921 0.97312 0.84153 1.07839 1.30059 1.01961 0.20493 0.45240 0.37281 1.15974 0.83019 0.89349 0.75327 0.93301 1.19972 0.79719 -0.18595 0.25206 0.24031 1.15973 0.83027 0.89177 0.73676 1.10569 1.02026 0.80801 0.11961 0.01251 0.25748 1.17423 0.81361 0.76880 0.34356 0.92641 0.92495 0.79642 0.02403 0.16719 0.21015 1.17426 0.81377 0.76405 0.35721 0.94806 0.93903 0.77190 -0.14634 -0.28932 0.19996 1.17423 0.81362 0.76735 0.35627 0.95744 0.89331 0.79380 0.03173 0.11401 0.20979 1.17425 0.81379 0.76163 0.35558 0.94047 0.94157 0.78169 -0.21935 -0.20836 0.20428 1.17432 0.81395 0.75004 0.57549 0.93121 0.94950 0.76052 0.11487 0.16459 0.24076 1.17434 0.81392 0.75182 0.57791 0.95166 0.93291 0.75031 0.19644 0.08888 0.23774 1.17435 0.81394 0.75485 0.54517 0.93334 0.95678 0.74143 -0.01134 0.18271 0.23138 1.17436 0.81396 0.75627 0.53762 0.94206 0.94750 0.74023 0.12220 0.07675 0.22979 1.17427 0.81392 0.77085 0.36264 0.88785 0.94105 0.80468 -0.08248 0.10696 0.22562 1.17432 0.81399 0.75630 0.51986 0.97043 0.93429 0.74415 0.15861 0.03384 0.21123 1.17434 0.81408 0.75756 0.49347 0.95305 0.93725 0.75759 0.10317 -0.05167 0.23417 1.17438 0.81410 0.77041 0.48738 0.88752 0.97345 0.74680 0.14261 0.18302 0.21508 1.17453 0.81379 0.80982 0.18191 0.91254 0.83949 0.74007 0.12469 0.12469 0.16587 0.51863 0.23684 0.51865 0.23709 0.51872 0.22558 0.51936 0.22909 0.51284 0.20453 0.51787 0.24054 0.52132 0.22245 0.48077 0.13980 4.3333 3.0431 -0.0005 5.2951 -88.2613 -81.5661 -98.8308 0.5626 0.0060 -0.0015 1.2915 7.9866 -9.2781 0.5626 0.0060 -0.0015 135.9000 1.4088 -0.0049 -17.7684 -29.1932 -0.0336 -11.0131 -5.0972 0.0032 0.0032 -3999.4978 -1200.8248 -101.9491 41.2923 0.1876 57.4193 -0.0084 -0.0118 -0.0012 -637.6156 -692.1210 -276.3444 0.0074 -0.0055 9.0258 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.15129999999988 AuxInfo=1/0/N:15,12,10,9,11,14,16,8,6,13,7,5,17,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:25OO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;s5;s4s5;s7;s6;s8s9;s6;s8;s3;s11s13;s12;s4s15;s1s2s13;s9;s10;s11;s12;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318918 0.000000 2.731763 3.624756 0.000000 4.747339 6.308925 2.800687 0.000000 4.104949 4.769456 1.373242 2.453545 0.000000 5.037193 5.071164 2.471626 3.763599 1.448759 0.000000 4.975711 6.060628 2.448143 1.377774 1.469146 2.512186 0.000000 6.384516 7.276618 3.754697 2.473109 2.508254 2.863089 1.446001 0.000000 6.434159 6.496054 3.776323 4.264188 2.508176 1.442530 2.886477 2.459457 0.000000 6.986321 7.438101 4.254858 3.779977 2.881680 2.455259 2.507119 1.444177 1.381495 0.000000 4.853306 4.248092 2.849055 4.916864 2.463455 1.428991 3.805102 4.291898 2.510473 3.767940 0.000000 7.373644 8.515310 4.910529 2.851285 3.802922 4.291702 2.462575 1.428713 3.769777 2.510139 5.720376 0.000000 2.427037 2.434930 1.353160 4.153759 2.337512 2.782985 3.680642 4.845766 4.224565 5.042673 2.426542 6.112573 0.000000 3.721011 2.853244 2.457000 5.083083 2.796989 2.443588 4.266120 5.116578 3.775845 4.898785 1.396272 6.507082 1.430308 0.000000 7.201084 8.680312 5.076488 2.453804 4.263957 5.117813 2.794834 2.443062 4.902478 3.777079 6.507435 1.399198 6.394247 7.060857 0.000000 5.962938 7.639239 4.152422 1.351920 3.682777 4.850907 2.338722 2.782631 5.048548 4.225894 6.116039 2.428129 5.505370 6.398512 1.426992 0.000000 1.387032 1.259072 2.463691 5.068939 3.718687 4.285079 4.911144 6.196608 5.726984 6.515573 3.779793 7.373719 1.502547 2.499954 7.463793 6.391253 0.000000 7.206407 6.960410 4.657120 5.360554 3.490911 2.191025 3.982906 3.458210 1.096516 2.156798 2.735455 4.663948 4.871391 4.123943 5.885776 6.123436 6.348488 0.000000 8.082916 8.495323 5.351639 4.659377 3.978533 3.454399 3.489114 2.191584 2.156003 1.096963 4.663167 2.732560 6.118339 5.882817 4.123745 4.870846 7.599641 2.495287 0.000000 5.839295 4.929871 3.944836 5.894737 3.461850 2.187277 4.693911 4.935270 2.744319 4.119331 1.095795 6.347592 3.433126 2.171666 7.278784 7.031111 4.669302 2.511655 4.832654 0.000000 8.420396 9.452230 5.887279 3.947540 4.690308 4.932195 3.460603 2.187121 4.117811 2.742243 6.345314 1.096273 7.026330 7.276161 2.177379 3.435780 8.346967 4.829652 2.506163 6.831050 0.000000 4.040098 2.503412 3.420413 6.132496 3.887812 3.454228 5.356832 6.195456 4.692288 5.896716 2.188649 7.593328 2.181862 1.093056 8.151649 7.460725 2.669867 4.867920 6.836588 2.546431 8.343216 0.000000 8.140514 9.715621 6.132848 3.426153 5.357227 6.194658 3.888121 3.448237 5.893395 4.684388 7.592718 2.180339 7.462429 8.154216 1.094499 2.191147 8.486101 6.830682 4.854414 8.342823 2.535428 9.244507 0.000000 6.115645 8.019026 4.744934 2.078247 4.531011 5.802959 3.313753 3.879045 6.109237 5.321820 6.993650 3.426785 6.079535 7.121195 2.194504 1.096710 6.760032 7.192469 5.957028 7.958655 4.353802 8.146451 2.528490 0.000000 0.996828 2.378067 3.722245 5.673842 5.095194 5.976634 5.965044 7.378816 7.389875 7.976842 5.673675 8.347917 3.276764 4.440721 8.122235 6.843280 1.946879 8.125381 9.073725 6.603659 9.401897 4.560884 9.031734 6.904419 0.000000 0.9532881 0.3152777 0.2369215 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= 180 180 180 180 180 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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= 36966 LenC2= 6328 LenP2D= 21578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.45D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -758.922162843774 -758.923536626862 -0.001373783088 -759.061406385763 -0.137869758901 -759.061995577571 -0.000589191807 -759.146416502761 -0.084420925191 -759.153430153906 -0.007013651144 -759.154245225359 -0.000815071454 -759.154522538876 -0.000277313517 -759.154541360475 -0.000018821599 -759.154541990141 -0.000000629666 -759.154660856983 -0.000118866842 -759.154661093904 -0.000000236921 -759.154661032355 0.000000061549 -759.154661177192 -0.000000144838 -759.154661185288 -0.000000008096 -759.154661186126 -0.000000000838 -759.154661186192 -0.000000000065 -759.154661186216 -0.000000000024 -759.154661186 18 7.570333465897e+02 -3.951034682156e+03 1.345020310353e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.70484638e+00 1.19723207e+00 -1.78378868e-04 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.016890383 -0.018009828 -0.000006360 -0.041812032 0.018258402 0.000034067 -0.008282851 -0.012575245 -0.000006778 -0.001074895 -0.028640541 -0.000010885 -0.037693109 0.008703525 -0.000028552 -0.009305311 0.009467910 0.000002814 0.031485033 -0.019167985 0.000016348 0.013005234 -0.003287723 0.000000461 0.034532388 0.014335442 0.000009196 -0.013564346 0.035275298 -0.000006372 -0.014417559 0.012113590 -0.000013732 0.020173882 -0.000132509 0.000003981 0.023369718 -0.024459188 0.000060194 -0.007259325 0.033899420 -0.000004737 0.024690352 0.012327645 -0.000009185 -0.033016536 -0.018778951 0.000009193 0.005787341 -0.020351036 -0.000062790 -0.003070294 0.005472154 0.000001316 0.006337166 0.001557727 -0.000000150 0.002456470 0.005638825 0.000003738 0.002728672 0.006213961 0.000002925 -0.007159617 -0.001968464 -0.000001981 0.006133415 -0.003723903 0.000000843 0.000174077 -0.008198005 -0.000001112 -0.011108255 -0.003970520 0.000007558 0.041812032 0.014613194 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -759.177419414326 -759.177454739133 -0.000035324807 -759.177444050057 0.000010689076 -759.177456835948 -0.000012785892 -759.177457370969 -0.000000535021 -759.177457407672 -0.000000036702 -759.177457416236 -0.000000008564 -759.177457417311 -0.000000001075 -759.177457417314 -0.000000000003 -759.177457417345 -0.000000000031 -759.177457417 10 7.556301348735e+02 -3.901368376400e+03 1.321007559947e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.14790 0.01771 0.21902 1.17440 0.81413 0.75695 0.51745 0.93769 0.92329 0.75040 0.10531 -0.04904 0.24171 1.17444 0.81413 0.77131 0.50528 0.87461 0.96301 0.73980 0.13479 0.17500 0.21997 1.17464 0.81383 0.80802 0.24053 0.90251 0.81541 0.72242 0.12189 0.10442 0.17288 0.51413 0.24766 0.51408 0.24911 0.51432 0.23424 0.51475 0.23808 0.50776 0.21277 0.51305 0.25357 0.51563 0.23577 0.47406 0.14438 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 O O N N C C C C C C C C C C C C C H H H H H H H H -0.375821 -0.249528 0.112457 0.055593 -0.179527 0.465201 -0.148212 0.444712 -0.437978 -0.437693 -0.310756 -0.323839 -0.026804 -0.283244 -0.172297 -0.372336 0.123447 0.238209 0.236811 0.251440 0.247162 0.279468 0.233379 0.248598 0.381558 0.00000 1.61323927e+00 1.18259901e+00 -1.39924810e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1004 3.0059 -0.0004 5.0842 -85.8161 -82.2557 -100.0479 1.8556 0.0033 -0.0003 3.5571 7.1176 -10.6747 1.8556 0.0033 -0.0003 125.7551 7.6322 -0.0080 -16.0600 -39.3784 -0.0183 -11.8087 -4.9295 -0.0020 -0.0017 -4128.7410 -1256.4509 -104.5363 101.4626 0.0810 41.7376 -0.0046 -0.0224 -0.0040 -657.6046 -736.6828 -287.1573 0.0099 0.0005 6.8859 0 -759.1774574 9.397E-9 3.04E-4 2.6446134,5.2917287,-7.9363421,1.3795602,0.0024617,-0.0002249 C01 [X(C13H8N2O2)] 1.6132393 1.182599 -0.0001399 @ -0.000140087 -0.000240629 0.000000522 0.000488151 -0.000148109 -0.000001231 -0.000503581 -0.000059960 -0.000001313 0.000240560 -0.000304824 -0.000000344 0.000690190 0.000831179 -0.000003390 0.000123020 -0.001176987 0.000000245 0.000191630 0.000897044 0.000001808 -0.000828838 -0.000572935 0.000000032 -0.000231241 0.000155739 0.000000518 0.000267581 -0.000035553 -0.000000401 -0.000304764 -0.000044036 0.000001138 0.000116563 -0.000042595 0.000000060 -0.000052300 -0.000605984 0.000003515 0.000216984 0.000566203 -0.000000914 0.000125080 0.000232253 -0.000000444 -0.000200378 0.000060049 0.000000857 -0.000335250 0.000496581 0.000000287 -0.000000439 -0.000061909 -0.000000277 -0.000066863 -0.000057584 -0.000000006 0.000067513 -0.000027927 0.000000039 -0.000055239 -0.000022736 -0.000000023 -0.000002803 -0.000140169 -0.000000284 -0.000172312 -0.000073658 0.000000120 0.000028976 0.000063902 -0.000000381 0.000337847 0.000312642 -0.000000133 216.15129999999988 AuxInfo=1/0/N:15,12,10,9,11,14,16,8,6,13,7,5,17,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:25OO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;s5;s4s5;s7;s6;s8s9;s6;s8;s3;s11s13;s12;s4s15;s1s2s13;s9;s10;s11;s12;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000099561 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H8N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.15129999999988 0 1 AuxInfo=1/0/N:15,12,10,9,11,14,16,8,6,13,7,5,17,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:25OO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;s5;s4s5;s7;s6;s8s9;s6;s8;s3;s11s13;s12;s4s15;s1s2s13;s9;s10;s11;s12;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11348.inp" -scrdir="/scratch/" chk=000099561-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 000099561 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001157 0.000302 0.004086 0.001397 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.345904e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1065.5532373502 186 440 186 58 58 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 25 25 25 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 0 216.15129999999988 AuxInfo=1/0/N:15,12,10,9,11,14,16,8,6,13,7,5,17,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:25OO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;s5;s4s5;s7;s6;s8s9;s6;s8;s3;s11s13;s12;s4s15;s1s2s13;s9;s10;s11;s12;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318918 0.000000 2.731762 3.624756 0.000000 4.747339 6.308926 2.800687 0.000000 4.104948 4.769456 1.373242 2.453545 0.000000 5.037192 5.071164 2.471626 3.763599 1.448759 0.000000 4.975711 6.060627 2.448144 1.377774 1.469146 2.512185 0.000000 6.384516 7.276619 3.754698 2.473109 2.508254 2.863089 1.446001 0.000000 6.434158 6.496054 3.776323 4.264187 2.508176 1.442530 2.886476 2.459457 0.000000 6.986320 7.438101 4.254858 3.779977 2.881680 2.455259 2.507119 1.444177 1.381494 0.000000 4.853306 4.248092 2.849055 4.916863 2.463455 1.428990 3.805102 4.291898 2.510473 3.767939 0.000000 7.373644 8.515311 4.910530 2.851285 3.802922 4.291703 2.462576 1.428713 3.769777 2.510140 5.720376 0.000000 2.427037 2.434930 1.353160 4.153759 2.337512 2.782984 3.680642 4.845767 4.224564 5.042673 2.426541 6.112573 0.000000 3.721011 2.853244 2.457000 5.083083 2.796989 2.443587 4.266119 5.116579 3.775844 4.898785 1.396272 6.507082 1.430307 0.000000 7.201084 8.680312 5.076488 2.453805 4.263957 5.117813 2.794834 2.443062 4.902478 3.777079 6.507435 1.399198 6.394247 7.060857 0.000000 5.962938 7.639239 4.152422 1.351920 3.682777 4.850907 2.338723 2.782631 5.048548 4.225894 6.116039 2.428129 5.505370 6.398511 1.426992 0.000000 1.387032 1.259071 2.463691 5.068939 3.718687 4.285078 4.911144 6.196609 5.726984 6.515573 3.779793 7.373719 1.502548 2.499953 7.463793 6.391254 0.000000 7.206407 6.960410 4.657120 5.360554 3.490912 2.191026 3.982906 3.458210 1.096516 2.156797 2.735455 4.663948 4.871391 4.123943 5.885776 6.123435 6.348488 0.000000 8.082917 8.495324 5.351640 4.659377 3.978534 3.454400 3.489115 2.191585 2.156004 1.096964 4.663167 2.732561 6.118339 5.882817 4.123745 4.870846 7.599642 2.495287 0.000000 5.839295 4.929871 3.944836 5.894736 3.461850 2.187277 4.693910 4.935270 2.744319 4.119331 1.095795 6.347592 3.433125 2.171666 7.278783 7.031111 4.669301 2.511655 4.832654 0.000000 8.420396 9.452231 5.887279 3.947540 4.690309 4.932196 3.460604 2.187120 4.117812 2.742244 6.345314 1.096273 7.026330 7.276161 2.177379 3.435780 8.346967 4.829653 2.506164 6.831050 0.000000 4.040097 2.503412 3.420413 6.132495 3.887812 3.454228 5.356831 6.195456 4.692287 5.896715 2.188649 7.593328 2.181861 1.093056 8.151649 7.460724 2.669867 4.867920 6.836588 2.546431 8.343216 0.000000 8.140514 9.715621 6.132848 3.426153 5.357228 6.194658 3.888122 3.448236 5.893395 4.684389 7.592718 2.180339 7.462430 8.154216 1.094500 2.191147 8.486101 6.830682 4.854414 8.342822 2.535428 9.244507 0.000000 6.115645 8.019026 4.744934 2.078248 4.531010 5.802959 3.313753 3.879044 6.109236 5.321820 6.993650 3.426784 6.079535 7.121195 2.194504 1.096710 6.760032 7.192468 5.957028 7.958655 4.353802 8.146451 2.528490 0.000000 0.996828 2.378068 3.722245 5.673842 5.095194 5.976634 5.965044 7.378816 7.389875 7.976842 5.673676 8.347917 3.276764 4.440722 8.122235 6.843280 1.946879 8.125381 9.073726 6.603659 9.401897 4.560884 9.031734 6.904418 0.000000 C13H8N2O2 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 0 216.15129999999988 AuxInfo=1/0/N:15,12,10,9,11,14,16,8,6,13,7,5,17,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:25OO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;s5;s4s5;s7;s6;s8s9;s6;s8;s3;s11s13;s12;s4s15;s1s2s13;s9;s10;s11;s12;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.9532883 0.3152777 0.2369215 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= 36966 LenC2= 6328 LenP2D= 21578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.45D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -758.951501678143 -758.908650970546 0.042850707598 -759.071709688574 -0.163058718028 -759.076544085326 -0.004834396752 -759.173913263001 -0.097369177675 -759.176344462582 -0.002431199581 -759.177191011885 -0.000846549304 -759.177342739825 -0.000151727940 -759.177370562149 -0.000027822324 -759.177371326420 -0.000000764272 -759.177466321899 -0.000094995478 -759.177466468062 -0.000000146163 -759.177466472776 -0.000000004714 -759.177466582728 -0.000000109952 -759.177466591775 -0.000000009048 -759.177466593039 -0.000000001264 -759.177466593103 -0.000000000064 -759.177466593119 -0.000000000015 -759.177466593135 -0.000000000016 -759.177466593 19 7.556300877983e+02 -3.901368371951e+03 1.321007580210e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 939524096 MDV= 788167037 LenX= 788167037 LenY= 788132000 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= 17391 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509244. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.52D-15 1.28D-09 XBig12= 8.82D+02 2.07D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.52D-15 1.28D-09 XBig12= 2.26D+02 2.79D+00. 75 vectors produced by pass 2 Test12= 9.52D-15 1.28D-09 XBig12= 1.51D+00 1.12D-01. 75 vectors produced by pass 3 Test12= 9.52D-15 1.28D-09 XBig12= 8.34D-04 3.15D-03. 67 vectors produced by pass 4 Test12= 9.52D-15 1.28D-09 XBig12= 2.01D-07 3.72D-05. 17 vectors produced by pass 5 Test12= 9.52D-15 1.28D-09 XBig12= 3.20D-11 6.36D-07. 2 vectors produced by pass 6 Test12= 9.52D-15 1.28D-09 XBig12= 4.61D-15 7.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 386 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.770 16.345 187.600 0.000 -0.001 60.049 574.944 47.751 425.894 -0.005 -0.004 91.615 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1366.300S 2017-06-28T05:06:09.000+02:00 -18.80772 -18.76500 -14.01181 -14.00461 -10.03785 -9.96463 -9.96105 -9.95850 -9.94659 -9.94521 -9.94181 -9.93752 -9.93640 -9.93381 -9.93207 -9.93037 -9.92890 -1.01717 -0.93384 -0.89075 -0.87020 -0.79045 -0.75151 -0.74482 -0.70390 -0.69285 -0.63278 -0.61047 -0.58921 -0.56425 -0.55789 -0.51278 -0.49584 -0.48295 -0.45732 -0.45195 -0.43595 -0.41206 -0.40819 -0.40548 -0.40178 -0.38776 -0.38275 -0.37323 -0.36840 -0.35358 -0.34592 -0.33394 -0.32561 -0.31601 -0.28611 -0.27835 -0.27101 -0.23952 -0.23783 -0.22573 -0.21272 -0.19762 -0.11301 -0.09489 -0.07311 -0.03557 -0.02454 0.02059 0.04327 0.07201 0.08817 0.09431 0.09684 0.11063 0.12510 0.12751 0.12893 0.14532 0.15334 0.16731 0.17311 0.17805 0.19285 0.19720 0.20488 0.22542 0.23303 0.23925 0.24210 0.25775 0.25987 0.26805 0.27589 0.27673 0.29855 0.30735 0.31093 0.31680 0.31783 0.32003 0.33052 0.33307 0.33591 0.34324 0.35694 0.35989 0.36528 0.36725 0.37919 0.38423 0.39169 0.39882 0.40708 0.42085 0.42651 0.43367 0.43744 0.45348 0.45756 0.46035 0.46623 0.48709 0.51971 0.53083 0.54741 0.55555 0.56128 0.57851 0.58398 0.60579 0.61994 0.62220 0.63176 0.65895 0.66324 0.67715 0.69842 0.71551 0.72824 0.73170 0.74957 0.75779 0.76296 0.80063 0.80358 0.82434 0.85317 0.87415 0.89709 0.91636 0.94407 0.95870 0.97039 0.99301 0.99779 1.00801 1.02211 1.07102 1.10210 1.12035 1.12625 1.16962 1.19964 1.21167 1.23952 1.26089 1.37697 1.41023 1.41765 1.46321 1.49984 1.59431 1.72961 22.24217 22.41948 22.44741 22.48615 22.53359 22.57215 22.58828 22.61261 22.64688 22.70900 22.73352 22.74686 22.76189 31.53766 31.55014 41.46788 41.53972 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 O O N N C C C C C C C C C C C C C H H H H H H H H -0.375826 -0.249538 0.112423 0.055574 -0.179557 0.465126 -0.148111 0.444701 -0.437972 -0.437687 -0.310750 -0.323843 -0.026748 -0.283233 -0.172307 -0.372332 0.123448 0.238211 0.236811 0.251443 0.247175 0.279459 0.233382 0.248595 0.381557 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N C C C C C C C C C C C C C 0.005731 -0.249538 0.112423 0.055574 -0.179557 0.465126 -0.148111 0.444701 -0.199761 -0.200876 -0.059307 -0.076669 -0.026748 -0.003775 0.061075 -0.123737 0.123448 0.00000 -1.64576715e+00 1.13689383e+00 1.39589726e-04 2.70770294e+02 1.63453563e+01 1.87599564e+02 3.89137253e-04 -9.18408197e-04 6.00491198e+01 -6.9962 -0.0008 0.0002 0.0005 6.9534 10.2240 41.2234 64.0960 102.2059 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.2145 64.0939 102.2055 121.0485 150.3147 238.5001 244.2549 268.3878 315.9253 407.9630 410.9307 423.5154 431.6977 493.9274 516.0527 522.3974 551.8284 571.0637 588.6833 609.9552 640.1322 669.4285 695.5378 727.2855 750.0418 766.1378 791.3093 844.0329 859.6841 861.1724 874.8222 884.9250 941.7971 977.3740 991.9365 1003.2188 1021.7837 1032.3280 1064.1306 1071.3473 1134.3500 1154.0755 1176.3107 1206.1656 1230.8129 1232.5043 1289.6242 1316.4872 1342.3251 1349.8415 1381.6483 1400.2417 1409.7947 1435.7139 1480.6060 1495.3742 1525.6083 1578.1939 1600.8174 1610.6619 1619.2855 3118.6655 3124.0694 3132.5116 3137.6506 3143.4690 3165.4253 3179.1086 3502.7598 9.7687 6.1112 4.9411 7.2802 5.4594 4.9442 7.1650 4.2628 9.3495 3.7201 6.3717 7.0702 4.0528 3.1650 7.9119 4.4588 2.8744 6.7321 2.5199 8.5635 1.6478 5.3241 7.1225 4.3463 6.5188 2.1015 1.5463 1.7504 5.6904 5.5476 6.6165 1.6362 1.4197 1.3565 1.3974 1.3756 3.4579 3.8074 2.5503 3.0383 1.2989 1.2188 1.7752 1.6607 1.6889 2.8059 2.2588 5.0866 3.0691 8.7669 2.7705 2.3001 2.2514 3.9721 4.2156 4.3510 5.6299 6.4970 6.6487 8.5871 7.0619 1.0863 1.0885 1.0912 1.0910 1.0981 1.0995 1.0964 1.0639 0.0098 0.0148 0.0304 0.0629 0.0727 0.1657 0.2519 0.1809 0.5498 0.3648 0.6339 0.7472 0.4450 0.4549 1.2414 0.7169 0.5157 1.2935 0.5145 1.8771 0.3978 1.4057 2.0301 1.3545 2.1607 0.7268 0.5705 0.7347 2.4778 2.4240 2.9834 0.7549 0.7419 0.7635 0.8101 0.8157 2.1270 2.3906 1.7015 2.0547 0.9847 0.9564 1.4472 1.4235 1.5074 2.5113 2.2133 5.1941 3.2582 9.4116 3.1160 2.6571 2.6365 4.8239 5.4449 5.7324 7.7203 9.5342 10.0385 13.1252 10.9099 6.2248 6.2594 6.3088 6.3283 6.3932 6.4907 6.5285 7.6907 1.6795 0.8059 6.9005 0.8070 2.7689 0.0812 4.9071 0.5637 2.4346 1.2753 4.8607 5.3696 0.1570 13.5145 0.9336 14.2269 17.3891 32.0236 21.7770 7.1318 71.5395 14.7496 6.6629 75.7235 9.5890 0.0029 13.5876 10.8200 7.7664 7.9705 1.8471 89.9441 1.6497 0.6074 0.6716 0.1139 8.1027 230.9749 9.4969 48.3553 10.3144 0.2748 22.3932 12.3342 3.4307 3.4115 4.8918 1.4452 75.5505 9.9601 31.9266 2.0977 18.1668 11.5621 34.9453 7.3815 12.5828 8.4158 8.0642 262.5214 26.6761 0.4417 12.4855 12.4994 6.4945 33.7299 33.4580 2.5202 41.8444 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.55 0.00 0.00 -0.46 0.00 0.00 0.02 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 0.11 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 -0.10 0.00 0.00 -0.16 0.00 0.00 -0.02 0.00 0.00 0.15 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.12 0.00 0.00 -0.14 0.00 0.00 -0.25 0.00 0.00 0.49 0.00 0.00 0.08 0.00 0.00 0.28 0.00 0.00 -0.10 0.00 0.00 -0.25 0.00 0.00 -0.12 0.00 0.00 -0.10 0.00 0.00 -0.09 0.00 0.00 0.12 0.00 0.00 0.04 0.00 0.00 0.18 0.00 0.00 -0.18 0.00 0.00 0.25 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