Gaussian 09 GINC-KIMIK2079 CBGUSER 000288331 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 188.1411999999999 0 1 AuxInfo=1/0/N:7,8,15,13,14,11,12,10,4,5,9,6,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:27ON2N2C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;;s2s4;s1s3s4;s4;s5;;s3s9;s9;s9;s11;s12;s13s14;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25742.inp" -scrdir="/scratch/" chk=000288331.chk nprocshared=4 mem=3GB #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 000288331 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 14 14 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 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 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 2 2 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 1 2 3 3 4 4 4 5 7 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 2 6 5 6 10 5 6 7 8 16 17 18 19 20 21 10 11 12 22 13 23 14 24 15 25 15 26 27 1.3788 1.4289 1.3418 1.3905 1.3029 1.4613 1.3799 1.4719 1.4777 1.1006 1.1006 1.1027 1.1011 1.1025 1.1011 1.477 1.4078 1.4049 1.1053 1.3954 1.0897 1.3975 1.093 1.4001 1.0891 1.3978 1.0892 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 6 5 5 6 2 2 4 1 1 3 4 4 4 16 16 17 5 5 5 19 19 20 10 10 11 3 3 9 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 5 10 6 7 7 4 8 8 3 4 4 16 17 18 17 18 18 19 20 21 20 21 21 11 12 12 9 22 22 13 23 23 14 24 24 15 25 25 15 26 26 14 27 27 107.8671 108.7804 122.3916 104.7568 126.4963 128.7469 109.8584 123.913 126.2286 119.3899 108.7373 131.8728 111.4402 111.4398 111.48 107.5915 107.3321 107.3317 111.0798 112.0884 111.0803 107.3841 107.6057 107.3842 118.4578 121.9546 119.5876 119.7602 125.0167 115.223 120.0446 120.253 119.7024 120.0478 119.6683 120.2839 120.151 119.9114 119.9375 120.17 119.7869 120.0431 119.9989 119.9403 120.0608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 2 2 1 1 10 10 6 6 6 6 7 7 5 5 7 7 5 5 5 6 6 6 2 2 2 4 4 4 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 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 2 6 6 5 5 6 6 10 10 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 3 4 4 8 1 4 9 22 2 8 2 8 1 3 1 3 16 17 18 16 17 18 19 20 21 19 20 21 3 22 3 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 -0.0001 -179.9997 0.0001 0.0001 179.999 0.0077 -179.9921 -179.9995 0.0007 0.0 -179.9989 -179.9981 0.003 -0.0001 179.9998 179.9979 -0.0022 -60.1087 60.0933 179.9919 119.8937 -119.9043 -0.0057 -120.1332 -0.001 120.1316 59.8656 179.9978 -59.8696 179.9905 -0.0097 -0.0097 179.9901 179.9996 -0.0004 -0.0001 179.9999 -179.9994 0.0006 0.0003 -179.9997 -0.0002 -180.0 179.9998 0.0 -0.0002 179.9997 179.9998 -0.0002 0.0003 -179.9996 -179.9999 0.0002 -0.0001 179.9999 180.0 -0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 162 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= 5783 LenP2D= 19318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.42D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01061 0.01070 0.01137 0.01326 0.01437 0.01715 0.01720 0.01757 0.01817 0.01871 0.02018 0.02044 0.02064 0.02076 0.02100 0.02103 0.02113 0.02120 0.02125 0.02977 0.07316 0.07437 0.07483 0.07517 0.12350 0.14939 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16011 0.16021 0.16190 0.16275 0.21970 0.22000 0.22140 0.23575 0.24043 0.25000 0.25000 0.25020 0.25408 0.29051 0.29907 0.33118 0.33389 0.33428 0.33565 0.33582 0.33620 0.33816 0.34477 0.34864 0.34902 0.34912 0.34932 0.35049 0.35327 0.36694 0.39467 0.40589 0.41437 0.41686 0.44947 0.45530 0.45919 0.46361 0.49684 0.54823 0.58158 0.65952 RFO step: Lambda=-1.04063676D-05. 1 2 3 0.00219219 0.00000475 0.00000000 0.00000206 0.00000082 0.00000082 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 2.76504 2.70647 2.56933 2.59135 2.49727 2.72412 2.63771 2.83714 2.84004 2.09096 2.09102 2.08277 2.08898 2.08243 2.08896 2.76779 2.69066 2.69422 2.09022 2.66471 2.07356 2.65815 2.06845 2.67340 2.06980 2.68113 2.07046 2.07067 1.88486 1.83334 2.14782 1.84171 2.22998 2.21149 1.96768 2.08264 2.23286 2.12484 1.89718 2.26117 1.94550 1.94506 1.91868 1.86977 1.89148 1.89138 1.93692 1.92289 1.93714 1.89434 1.87662 1.89448 2.08086 2.12293 2.07940 2.12379 2.12152 2.03788 2.10340 2.08325 2.09653 2.09779 2.06267 2.12272 2.09303 2.09477 2.09538 2.09904 2.09419 2.08996 2.09371 2.09477 2.09470 -0.00035 -3.14029 0.00032 0.00025 3.14138 -0.00338 3.13942 3.13988 -0.00179 -0.00006 -3.14114 -3.14115 0.00095 -0.00017 3.14034 3.14093 -0.00175 -1.04420 1.04387 3.14122 2.09799 -2.09712 0.00023 -2.09797 0.00061 2.09950 1.04309 -3.14152 -1.04263 3.14011 -0.00140 -0.00300 3.13867 3.13970 -0.00139 -0.00041 -3.14149 -3.13949 0.00152 0.00058 3.14159 -0.00006 -3.14140 3.14101 -0.00032 -0.00028 3.14126 -3.14127 0.00028 0.00037 -3.14127 -3.14148 0.00006 -0.00020 3.14145 3.14145 -0.00009 0.00038 -0.00135 -0.00035 0.00089 -0.00069 0.00041 -0.00016 -0.00026 -0.00019 0.00002 0.00002 0.00006 0.00001 0.00005 0.00001 0.00031 -0.00005 -0.00023 0.00003 0.00007 0.00002 0.00018 0.00002 0.00010 0.00001 -0.00003 0.00002 0.00001 0.00003 -0.00011 -0.00043 -0.00034 0.00020 0.00014 -0.00005 0.00017 -0.00011 -0.00017 0.00047 -0.00030 0.00009 0.00010 0.00003 -0.00005 -0.00009 -0.00009 0.00004 0.00008 0.00004 -0.00007 -0.00002 -0.00008 -0.00011 -0.00001 0.00011 -0.00015 0.00030 -0.00015 -0.00005 0.00008 -0.00003 -0.00002 0.00011 -0.00009 -0.00001 -0.00001 0.00002 -0.00002 -0.00003 0.00004 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 0.00001 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00367 -0.00369 -0.00047 0.00133 -0.00042 -0.00032 0.00040 -0.00078 -0.00013 -0.00043 -0.00043 -0.00014 -0.00031 -0.00018 -0.00031 0.00128 -0.00044 -0.00058 -0.00020 -0.00048 -0.00047 -0.00043 -0.00016 -0.00084 -0.00029 -0.00072 -0.00036 -0.00034 -0.00188 0.00052 -0.00053 -0.00077 0.00155 -0.00078 -0.00030 -0.00097 0.00127 -0.00113 0.00243 -0.00130 0.00057 0.00055 -0.00027 0.00021 -0.00057 -0.00053 0.00034 0.00009 0.00036 -0.00049 0.00018 -0.00051 -0.00014 0.00041 -0.00027 -0.00033 0.00078 -0.00045 0.00014 0.00023 -0.00037 0.00005 0.00023 -0.00028 0.00004 0.00007 -0.00011 0.00011 0.00009 -0.00020 -0.00008 0.00009 -0.00001 -0.00006 -0.00004 0.00005 0.00005 0.00003 -0.00002 -0.00013 0.00076 -0.00027 -0.00002 0.00001 -0.00009 -0.00007 -0.00002 0.00008 0.00005 0.00015 -0.00031 0.00072 0.00022 -0.00040 0.00062 0.00013 0.00032 -0.00002 -0.00037 0.00029 -0.00004 -0.00039 -0.00046 0.00052 -0.00036 0.00062 0.00006 0.00009 -0.00004 -0.00001 -0.00007 -0.00007 0.00003 0.00003 0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00041 -0.00306 -0.00043 0.00175 -0.00109 0.00149 -0.00071 -0.00061 -0.00063 0.00030 0.00030 0.00033 0.00019 0.00030 0.00019 0.00008 -0.00005 -0.00041 0.00025 0.00035 0.00032 0.00058 0.00018 0.00069 0.00018 0.00023 0.00023 0.00019 0.00105 -0.00140 -0.00204 -0.00134 0.00059 0.00075 0.00075 0.00043 -0.00117 0.00020 0.00095 -0.00115 0.00047 0.00053 -0.00004 -0.00008 -0.00045 -0.00047 0.00004 0.00040 0.00004 -0.00025 0.00001 -0.00027 -0.00043 -0.00028 0.00072 -0.00087 0.00188 -0.00101 -0.00042 0.00047 -0.00005 -0.00019 0.00072 -0.00053 0.00000 -0.00022 0.00021 -0.00015 -0.00026 0.00041 0.00004 0.00001 -0.00005 0.00030 -0.00020 -0.00026 -0.00024 -0.00020 0.00004 0.00011 -0.00295 0.00160 0.00008 0.00004 0.00002 -0.00002 0.00012 0.00005 0.00018 0.00011 0.00013 0.00070 0.00042 0.00006 0.00063 0.00035 -0.00021 -0.00022 -0.00027 -0.00016 -0.00018 -0.00023 0.00243 -0.00191 0.00232 -0.00202 0.00010 0.00001 0.00021 0.00012 -0.00007 0.00004 -0.00018 -0.00007 -0.00013 -0.00009 -0.00004 -0.00001 0.00008 0.00009 -0.00003 -0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00407 -0.00675 -0.00090 0.00309 -0.00151 0.00118 -0.00031 -0.00139 -0.00076 -0.00012 -0.00013 0.00019 -0.00012 0.00013 -0.00012 0.00136 -0.00050 -0.00099 0.00005 -0.00014 -0.00015 0.00015 0.00002 -0.00015 -0.00011 -0.00050 -0.00012 -0.00014 -0.00084 -0.00089 -0.00257 -0.00211 0.00213 -0.00003 0.00044 -0.00054 0.00009 -0.00093 0.00339 -0.00246 0.00104 0.00108 -0.00031 0.00012 -0.00103 -0.00101 0.00038 0.00049 0.00040 -0.00073 0.00019 -0.00078 -0.00057 0.00013 0.00044 -0.00119 0.00266 -0.00147 -0.00028 0.00070 -0.00042 -0.00013 0.00094 -0.00081 0.00005 -0.00015 0.00010 -0.00004 -0.00017 0.00021 -0.00003 0.00009 -0.00006 0.00024 -0.00024 -0.00021 -0.00019 -0.00017 0.00002 -0.00002 -0.00219 0.00134 0.00006 0.00005 -0.00007 -0.00009 0.00009 0.00013 0.00023 0.00026 -0.00018 0.00141 0.00064 -0.00034 0.00125 0.00048 0.00011 -0.00024 -0.00064 0.00013 -0.00022 -0.00062 0.00197 -0.00139 0.00196 -0.00140 0.00016 0.00010 0.00017 0.00011 -0.00014 -0.00003 -0.00015 -0.00004 -0.00010 -0.00008 -0.00004 -0.00002 0.00006 0.00008 -0.00005 -0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 2.76911 2.69972 2.56843 2.59444 2.49575 2.72529 2.63740 2.83575 2.83928 2.09084 2.09089 2.08296 2.08886 2.08256 2.08884 2.76915 2.69016 2.69323 2.09026 2.66458 2.07341 2.65830 2.06847 2.67325 2.06969 2.68063 2.07033 2.07053 1.88402 1.83245 2.14525 1.83961 2.23212 2.21146 1.96813 2.08210 2.23295 2.12390 1.90057 2.25871 1.94653 1.94614 1.91837 1.86989 1.89045 1.89037 1.93730 1.92338 1.93754 1.89361 1.87681 1.89370 2.08029 2.12306 2.07984 2.12260 2.12417 2.03641 2.10312 2.08395 2.09611 2.09766 2.06361 2.12191 2.09308 2.09462 2.09549 2.09900 2.09402 2.09017 2.09367 2.09487 2.09465 -0.00011 -3.14053 0.00012 0.00006 3.14121 -0.00336 3.13939 3.13769 -0.00046 0.00001 -3.14109 -3.14122 0.00087 -0.00008 3.14047 3.14116 -0.00148 -1.04438 1.04528 -3.14132 2.09765 -2.09587 0.00071 -2.09785 0.00037 2.09886 1.04322 3.14144 -1.04325 -3.14110 -0.00279 -0.00105 3.13727 3.13985 -0.00129 -0.00024 -3.14138 -3.13963 0.00149 0.00043 3.14155 -0.00016 -3.14148 3.14097 -0.00034 -0.00022 3.14134 -3.14132 0.00024 0.00038 -3.14127 -3.14149 0.00005 -0.00019 3.14146 3.14144 -0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001354 0.000194 0.006618 0.002194 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.191341e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 4 4 4 5 7 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 2 6 5 6 10 5 6 7 8 16 17 18 19 20 21 10 11 12 22 13 23 14 24 15 25 15 26 27 1.4632 1.4322 1.3596 1.3713 1.3215 1.4415 1.3958 1.5013 1.5029 1.1065 1.1065 1.1022 1.1054 1.102 1.1054 1.4647 1.4238 1.4257 1.1061 1.4101 1.0973 1.4066 1.0946 1.4147 1.0953 1.4188 1.0956 1.0958 -DE/DX = 0.0004|-DE/DX = -0.0014|-DE/DX = -0.0003|-DE/DX = 0.0009|-DE/DX = -0.0007|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0003|-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 = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 1 6 5 5 6 2 2 4 1 1 3 4 4 4 16 16 17 5 5 5 19 19 20 10 10 11 3 3 9 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 5 10 6 7 7 4 8 8 3 4 4 16 17 18 17 18 18 19 20 21 20 21 21 11 12 12 9 22 22 13 23 23 14 24 24 15 25 25 15 26 26 14 27 27 107.9942 105.0428 123.0609 105.5223 127.7686 126.7091 112.74 119.3266 127.9334 121.7441 108.7006 129.5552 111.4687 111.4438 109.9324 107.13 108.3737 108.3678 110.9771 110.1736 110.9899 108.5377 107.5224 108.5458 119.2246 121.6347 119.1407 121.6843 121.554 116.7617 120.516 119.3616 120.1224 120.1947 118.1823 121.623 119.9221 120.0214 120.0565 120.266 119.988 119.746 119.9605 120.0217 120.0177 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = 0.0|-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 6 2 2 1 1 10 10 6 6 6 6 7 7 5 5 7 7 5 5 5 6 6 6 2 2 2 4 4 4 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 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 2 6 6 5 5 6 6 10 10 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 5 3 4 4 8 1 4 9 22 2 8 2 8 1 3 1 3 16 17 18 16 17 18 19 20 21 19 20 21 3 22 3 22 13 23 13 23 14 24 14 24 15 25 15 25 15 26 15 26 14 27 14 27 13 27 13 -0.0198 -179.9253 0.0185 0.0144 179.988 -0.1937 179.8754 179.902 -0.1027 -0.0034 -179.9742 -179.9746 0.0546 -0.0097 179.9284 179.962 -0.1 -59.8284 59.8091 -180.0214 120.2063 -120.1563 0.0132 -120.2047 0.0347 120.2926 59.7645 180.0039 -59.7382 -180.0847 -0.0802 -0.1722 179.8323 179.8913 -0.0795 -0.0234 -179.9942 -179.8793 0.0871 0.0333 179.9997 -0.0037 -179.9891 179.9668 -0.0185 -0.0161 179.9809 -179.9813 0.0158 0.0213 -179.9818 -179.9934 0.0036 -0.0114 179.9917 179.9915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.1411999999999 AuxInfo=1/0/N:7,8,15,13,14,11,12,10,4,5,9,6,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:27ON2N2C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;;s2s4;s1s3s4;s4;s5;;s3s9;s9;s9;s11;s12;s13s14;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.378752 0.000000 2.434246 3.576661 0.000000 2.283128 2.295205 2.529643 0.000000 2.211924 1.341809 3.630278 1.461291 0.000000 1.428923 2.269733 1.390520 1.379886 2.250930 0.000000 3.724834 3.711864 3.231250 1.471939 2.619275 2.571605 0.000000 3.636239 2.489297 5.038136 2.621331 1.477704 3.687517 3.210105 0.000000 4.270482 5.616500 2.406160 4.935412 5.951193 3.710462 5.509623 7.397978 0.000000 2.793504 4.142770 1.302932 3.685719 4.551315 2.360572 4.526263 6.018361 1.476995 0.000000 5.089903 6.468642 3.663396 6.150387 7.012185 4.839422 6.854027 8.485433 1.407762 2.478889 0.000000 5.157594 6.410392 2.867918 5.239975 6.475894 4.256325 5.437570 7.838613 1.404896 2.520248 2.430757 0.000000 6.460141 7.837429 4.831844 7.358756 8.316127 6.101334 7.909388 9.779630 2.428164 3.765568 1.395402 2.800111 0.000000 6.515212 7.791426 4.264043 6.621068 7.872554 5.653289 6.725069 9.227747 2.427552 3.794326 2.799792 1.397522 2.422958 0.000000 7.072941 8.419303 5.073927 7.562012 8.694354 6.443467 7.855664 10.111970 2.803462 4.280006 2.422773 2.422853 1.400050 1.397756 0.000000 4.317963 4.135221 3.981050 2.135915 2.959051 3.286711 1.100563 3.225872 6.217669 5.250020 7.554858 6.107145 8.593879 7.359630 8.510571 0.000000 4.317961 4.135152 3.981169 2.135912 2.958950 3.286762 1.100567 3.225709 6.217855 5.250186 7.555019 6.107371 8.594053 7.359858 8.510775 1.776128 0.000000 4.105576 4.421008 2.887195 2.138078 3.518264 2.739839 1.102743 4.285307 4.903181 4.169582 6.297035 4.604608 7.225853 5.817227 7.023662 1.774934 1.774932 0.000000 4.246104 3.212619 5.395593 2.953332 2.136901 4.121484 3.218631 1.101064 7.765995 6.444088 8.905119 8.101146 10.161159 9.468681 10.414625 2.856957 3.364142 4.288114 0.000000 3.980915 2.642540 5.769418 3.526602 2.150468 4.381332 4.287159 1.102543 8.045817 6.609184 9.025503 8.623839 10.365716 10.020991 10.815107 4.295697 4.295545 5.344375 1.775768 0.000000 4.246114 3.212614 5.395629 2.953364 2.136904 4.121512 3.218654 1.101061 7.766062 6.444161 8.905170 8.101225 10.161210 9.468756 10.414688 3.364347 2.856816 4.288089 1.777092 1.775766 0.000000 2.522033 3.890291 2.138255 4.073461 4.610752 2.695536 5.163665 6.082494 2.189669 1.105320 2.629602 3.471181 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6.143299 8.612901 9.769553 7.519481 8.839733 11.178553 3.892713 5.369202 3.408580 3.409764 2.160755 2.159976 1.089251 9.476202 9.476410 7.962739 11.463821 11.895510 11.463883 5.904855 4.304909 4.314393 2.487206 2.488689 0.000000 2.0013953 0.2395867 0.2145501 -9.94303 -9.92555 -9.92075 -9.91380 -9.91359 -9.91180 -9.91099 -9.90858 -9.90491 -9.90196 -1.05972 -0.87480 -0.79728 -0.79145 -0.74308 -0.70004 -0.68715 -0.66732 -0.64821 -0.60489 -0.56071 -0.54361 -0.53671 -0.49961 -0.47016 -0.46411 -0.42713 -0.42146 -0.41356 -0.39817 -0.38983 -0.38200 -0.38057 -0.37709 -0.37417 -0.35459 -0.35375 -0.33962 -0.33238 -0.32047 -0.31575 -0.30820 -0.25270 -0.25265 -0.24394 -0.23715 -0.21463 -0.20474 -0.10264 -0.04316 -0.03142 0.00023 0.03933 0.05522 0.08448 0.09539 0.10032 0.10579 0.11768 0.12525 0.12884 0.13583 0.13849 0.14757 0.15472 0.15853 0.16463 0.16737 0.18971 0.20117 0.20257 0.20629 0.21525 0.22152 0.22907 0.23285 0.25887 0.26083 0.26133 0.26972 0.27300 0.28891 0.30359 0.30754 0.32451 0.33137 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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|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83892 -14.04177 -14.01615 -9.98373 -9.95377 -9.94303 -9.92555 -9.92075 -9.91380 -9.91359 -9.91180 -9.91099 -9.90858 -9.90491 -9.90196 -1.05972 -0.87480 -0.79728 -0.79145 -0.74308 -0.70004 -0.68715 -0.66732 -0.64821 -0.60489 -0.56071 -0.54361 -0.53671 -0.49961 -0.47016 -0.46411 -0.42713 -0.42146 -0.41356 -0.39817 -0.38983 -0.38200 -0.38057 -0.37709 -0.37417 -0.35459 -0.35375 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3.284970 0.000000 4.312408 5.734777 2.434090 4.937314 5.969719 3.714583 5.452401 7.442376 0.000000 2.847866 4.273583 1.321497 3.695339 4.584668 2.367264 4.489286 6.077463 1.464652 0.000000 5.149287 6.612012 3.707852 6.173708 7.060081 4.858946 6.820861 8.558649 1.423835 2.491758 0.000000 5.213513 6.531236 2.907919 5.244535 6.488699 4.277805 5.362149 7.875339 1.425719 2.523566 2.457033 0.000000 6.534374 7.994272 4.892202 7.393903 8.373487 6.136947 7.878317 9.862009 2.460631 3.790228 1.410106 2.834284 0.000000 6.580355 7.923184 4.313072 6.634272 7.893897 5.683659 6.653029 9.271758 2.455310 3.805706 2.826654 1.406632 2.453393 0.000000 7.150280 8.572280 5.136321 7.593308 8.740596 6.483876 7.808664 10.182129 2.838785 4.303186 2.445397 2.450170 1.414704 1.418794 0.000000 4.364871 4.206583 3.928989 2.166649 2.993180 3.314089 1.106490 3.310129 6.164517 5.222832 7.527382 6.026526 8.563886 7.277687 8.457719 0.000000 4.364038 4.205897 3.929192 2.166363 2.992691 3.313565 1.106522 3.310166 6.164797 5.221875 7.526283 6.030068 8.564115 7.282069 8.460376 1.780436 0.000000 4.089349 4.462508 2.773854 2.144066 3.514403 2.712704 1.102155 4.347166 4.779254 4.059975 6.191925 4.471902 7.126925 5.694377 6.918527 1.791057 1.791016 0.000000 4.296635 3.206020 5.409356 2.988538 2.161059 4.172370 3.304277 1.105442 7.811346 6.504496 8.978799 8.136002 10.242587 9.509244 10.482085 2.957246 3.453037 4.370576 0.000000 3.972363 2.553317 5.743426 3.518903 2.148327 4.377951 4.347554 1.101976 8.057292 6.633920 9.064901 8.633723 10.416394 10.039658 10.857106 4.376994 4.376716 5.383609 1.791909 0.000000 4.297196 3.206656 5.410194 2.988579 2.161211 4.172774 3.303520 1.105430 7.812425 6.504717 8.978955 8.139125 10.243756 9.513061 10.484933 3.451455 2.956511 4.369973 1.783201 1.791989 0.000000 2.532655 3.989325 2.121231 4.051689 4.621463 2.656450 5.115384 6.117837 2.197180 1.106095 2.670073 3.491896 4.077712 4.651799 4.888707 5.826441 5.823812 4.875834 6.633129 6.500335 6.632120 0.000000 4.923432 6.367353 4.015114 6.328457 7.015544 4.947319 7.184782 8.515180 2.182528 2.696230 1.097280 3.449918 2.178400 3.923920 3.441167 7.893476 7.890535 6.698249 8.999972 8.895647 8.998694 2.402227 0.000000 5.018588 6.195592 2.573739 4.590880 5.938084 3.859608 4.473441 7.234714 2.169056 2.725525 3.438851 1.094575 3.928562 2.188901 3.452693 5.112898 5.118535 3.505777 7.428725 8.080214 7.432847 3.817615 4.339728 0.000000 7.281625 8.743750 5.850721 8.336070 9.234159 7.033223 8.902818 10.733585 3.452356 4.666062 2.175671 3.929575 1.095292 3.446585 2.180186 9.589838 9.589262 8.185768 11.144689 11.223321 11.145297 4.760394 2.508777 5.023841 0.000000 7.360148 8.634089 4.983137 7.119101 8.458122 6.327542 6.911841 9.762565 3.448723 4.692765 3.922276 2.172473 3.444136 1.095638 2.180809 7.478461 7.484815 5.874410 9.932081 10.603365 9.937105 5.620817 5.019548 2.528225 4.349275 0.000000 8.245883 9.667692 6.211669 8.649099 9.820182 7.566296 8.793882 11.252371 3.934537 5.398924 3.438325 3.441236 2.180194 2.183834 1.095753 9.421757 9.425047 7.862637 11.533911 11.942467 11.537260 5.964617 4.346741 4.359901 2.511522 2.510572 0.000000 1.9593748 0.2366619 0.2117241 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= 168 168 168 168 169 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 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= 5768 LenP2D= 19246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.02D-03 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= 168 168 168 168 169 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -648.063876922280 -648.104858505204 -0.040981582924 -648.222789814477 -0.117931309273 -647.839673703940 0.383116110536 -648.252720825632 -0.413047121692 -648.290809157628 -0.038088331995 -648.292649046526 -0.001839888898 -648.292732723411 -0.000083676885 -648.292737926329 -0.000005202918 -648.292740816592 -0.000002890263 -648.292728773902 0.000012042690 -648.292728645710 0.000000128192 -648.292728904667 -0.000000258957 -648.292728949695 -0.000000045028 -648.292728959035 -0.000000009340 -648.292728959300 -0.000000000266 -648.292728959330 -0.000000000030 -648.292728959327 0.000000000003 -648.292728959 18 6.456726495676e+02 -3.257201329573e+03 1.089268584529e+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= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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. -3.33203651e-01 -9.84572710e-01 4.13779775e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.027999567 -0.003698653 0.000670457 0.046583173 0.025991949 -0.001807222 0.026757862 -0.008168601 -0.000214988 0.010593232 0.013809511 -0.000708222 -0.023868222 -0.015262272 0.000995805 -0.026665586 -0.001208558 0.000552024 -0.005351670 -0.015108134 0.000631699 0.013384470 0.003717830 -0.000377975 0.017570832 0.009596939 -0.000636247 -0.021379611 0.002681923 0.000314554 -0.000202474 0.006112398 -0.000188488 0.003409508 -0.013264943 0.000410029 -0.007891203 0.008194979 -0.000149489 0.002867676 -0.010567956 0.000295156 -0.012494439 0.000119454 0.000206515 0.002936516 -0.001913688 -0.002429228 0.003034185 -0.001750884 0.002459385 -0.000779224 0.001136015 -0.000019612 0.000405219 -0.002621055 -0.001945925 -0.001972865 0.001504829 -0.000023002 0.000465143 -0.002494512 0.002105591 0.004484293 -0.000474780 -0.000076486 0.002558846 0.004464938 -0.000207363 0.002460409 0.001213879 -0.000092825 -0.003140197 0.003087221 -0.000050511 -0.001367931 -0.004156737 0.000170343 -0.004398375 -0.000941089 0.000116025 0.046583173 0.010168859 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -648.300789617672 -648.300811514746 -0.000021897075 -648.300802786460 0.000008728287 -648.300814177946 -0.000011391486 -648.300814658503 -0.000000480557 -648.300814686360 -0.000000027857 -648.300814689597 -0.000000003237 -648.300814690236 -0.000000000639 -648.300814690311 -0.000000000076 -648.300814690317 -0.000000000006 -648.300814690 10 6.451310707161e+02 -3.242321189314e+03 1.082202547389e+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= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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. (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 O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.830509 -14.045552 -14.017744 -9.986415 -9.957185 -9.945314 -9.927439 -9.926515 -9.920917 -9.920809 -9.918608 -9.917716 -9.915032 -9.906289 -9.902922 -1.022523 -0.872556 -0.795536 -0.787581 -0.736253 -0.699734 -0.686424 -0.661315 -0.640360 -0.607027 -0.561267 -0.545508 -0.520431 -0.499572 -0.467310 -0.462692 -0.423868 -0.416447 -0.411569 -0.397110 -0.388656 -0.383590 -0.376564 -0.371246 -0.367905 -0.355553 -0.349659 -0.340177 -0.321685 -0.319527 -0.316673 -0.310183 -0.261920 -0.253504 -0.243907 -0.238437 -0.220414 -0.202738 -0.109909 -0.048279 -0.037476 -0.003098 0.019436 0.039611 0.081456 0.093066 0.097120 0.099093 0.116571 0.120802 0.123679 0.129603 0.136668 0.143902 0.155502 0.155703 0.158420 0.164105 0.190265 0.197839 0.199784 0.203223 0.212388 0.216726 0.225557 0.234050 0.255013 0.257865 0.259822 0.268606 0.269271 0.288540 0.298059 0.301510 0.323705 0.325450 0.331480 0.336547 0.349022 0.351611 0.359413 0.364360 0.370762 0.379466 0.380355 0.385720 0.393235 0.401153 0.403683 0.413367 0.432433 0.440433 0.446850 0.456882 0.472912 0.472954 0.482567 0.494411 0.510900 0.512321 0.547507 0.554893 0.581501 0.594177 0.597015 0.615656 0.623583 0.633436 0.641856 0.656435 0.693587 0.708386 0.736895 0.760036 0.760633 0.821387 0.840839 0.882999 0.888618 0.918372 0.925835 0.943975 0.951508 0.982776 0.998053 1.020102 1.022686 1.041460 1.090824 1.098443 1.103214 1.136712 1.144139 1.152641 1.164274 1.227476 1.259428 1.268536 1.285120 1.336501 1.397138 1.469969 1.497637 1.724169 22.285239 22.365276 22.498639 22.541167 22.546137 22.588257 22.618222 22.628638 22.661024 22.674567 22.736911 22.763094 31.480576 31.538525 41.502386 29.116112 22.047931 22.045095 15.954576 15.954816 15.953485 15.954167 15.953513 15.956227 15.954754 15.955817 15.955693 15.954539 15.955965 15.956313 2.367327 1.992607 2.046333 1.616443 1.743732 1.664514 1.615763 1.567007 1.624488 1.657426 1.440772 1.583930 1.813442 1.396866 1.381753 1.259562 1.405340 1.172541 1.388407 1.446904 1.323171 1.202073 1.102753 1.399325 1.068230 1.159295 1.129539 1.425356 1.990972 1.624466 1.324824 1.386076 1.970052 1.268523 1.767756 1.140779 1.959593 1.468594 1.632140 1.383974 1.830128 1.738523 2.869181 1.837052 1.289947 1.162854 1.653753 1.490510 1.221706 1.493249 1.168711 1.274209 1.173620 1.296032 1.050901 1.289773 1.241788 1.477642 1.667370 1.608772 0.957078 1.317839 1.165723 1.076369 1.317713 1.217529 1.709101 1.332581 1.760427 1.236803 1.478680 1.337953 1.413543 1.438653 1.316361 2.065472 1.344697 1.931992 1.898175 1.654041 1.822349 1.399698 1.494129 1.823831 1.529455 1.506007 2.232616 2.499230 1.478947 2.045380 2.226633 2.148310 1.432880 2.429506 1.791547 2.389276 1.568311 2.685651 2.272337 2.146597 2.215215 2.714521 2.208500 1.951902 1.949983 3.079352 2.091240 1.980582 2.601676 2.364109 2.630510 2.187168 2.351380 2.464959 2.543875 2.486277 2.834330 3.036001 2.894385 2.901399 2.937810 2.811633 2.840842 2.700027 2.851932 2.524610 2.832815 3.038770 2.745165 2.540531 2.672423 2.926006 2.738196 2.743373 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13264 0.85895 0.97722 0.90927 0.97206 1.12306 1.24318 0.25030 0.31255 0.45986 1.16042 0.82955 0.94558 0.84799 0.69636 1.08835 0.91868 0.04826 0.22663 0.29883 1.15962 0.83043 0.87827 0.71194 0.93372 1.16422 0.86620 -0.07822 0.31148 0.29100 1.17430 0.81393 0.74786 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0.25905 0.50576 0.24259 0.50636 0.25909 0.51212 0.23761 0.51467 0.25199 0.51142 0.21668 0.51556 0.25245 0.51545 0.25407 0.51536 0.25207 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 N N C C C C C C C C C C C C H H H H H H H H H H H H -0.239091 -0.060647 -0.068650 0.046452 0.154092 0.120998 -0.777056 -0.749487 0.432335 -0.332663 -0.362316 -0.371877 -0.233456 -0.220803 -0.228646 0.230154 0.230157 0.259144 0.234599 0.251650 0.234557 0.250270 0.233342 0.271900 0.231995 0.230474 0.232573 0.00000 -5.21619162e-01 -1.02538328e+00 5.01007955e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3258 -2.6063 0.1273 2.9269 -67.5212 -85.4363 -91.6810 -12.5013 0.1798 0.3610 14.0250 -3.8901 -10.1349 -12.5013 0.1798 0.3610 -34.5604 -12.5861 30.0643 -40.3623 -39.5856 9.8958 9.3499 -0.5324 10.7233 3.8223 -4993.8190 -767.5856 -118.9639 -99.9814 43.2180 -32.4977 13.3503 54.8130 12.9670 -1072.3201 -1049.8796 -155.8973 7.7611 22.9858 -4.0048 0 -648.3008147 9.028E-9 4.652E-4 10.4272349,-2.8922069,-7.535028,-9.2944051,0.1336443,0.268371 C01 [X(C12H12N2O1)] -0.5216192 -1.0253833 0.0501008 @ -0.001001976 -0.001272872 0.000066277 0.000428442 -0.000293804 0.000016372 -0.001552536 -0.000210709 0.000024512 -0.000607083 -0.000968502 0.000054403 0.000341580 0.000819893 -0.000043659 0.001837118 0.001930900 -0.000116198 0.000142510 0.000506725 -0.000025975 -0.000399962 -0.000079916 0.000010183 -0.000563853 -0.000368227 -0.000003989 0.001237298 -0.000165069 0.000071194 0.000239592 0.000040618 -0.000009209 0.000372775 0.000350880 -0.000024125 -0.000042038 0.000050634 0.000002728 -0.000229217 -0.000031624 0.000002747 0.000013166 -0.000112848 -0.000000357 -0.000040246 -0.000080769 -0.000015660 -0.000047548 -0.000085162 0.000018737 -0.000036223 -0.000077633 -0.000004360 0.000050312 0.000022692 -0.000015936 0.000091200 0.000001745 0.000002307 0.000052262 0.000024768 0.000016516 -0.000207501 0.000067850 -0.000022025 -0.000046951 0.000031277 0.000002045 -0.000052994 -0.000084472 -0.000000366 0.000000986 0.000017901 0.000001702 0.000029131 -0.000026466 -0.000005404 -0.000008244 -0.000007809 -0.000002462 188.1411999999999 AuxInfo=1/0/N:7,8,15,13,14,11,12,10,4,5,9,6,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:27ON2N2C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;;s2s4;s1s3s4;s4;s5;;s3s9;s9;s9;s11;s12;s13s14;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000288331 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.1411999999999 0 1 AuxInfo=1/0/N:7,8,15,13,14,11,12,10,4,5,9,6,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:27ON2N2C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;;s2s4;s1s3s4;s4;s5;;s3s9;s9;s9;s11;s12;s13s14;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26176.inp" -scrdir="/scratch/" chk=000288331-Freq.chk nprocshared=4 mem=3GB #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 000288331 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 14 14 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 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 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 2 2 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| 0.001930 0.000465 0.020552 0.006685 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.564994e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 866.6867378952 174 408 174 53 53 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 0 188.1411999999999 AuxInfo=1/0/N:7,8,15,13,14,11,12,10,4,5,9,6,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:27ON2N2C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;;s2s4;s1s3s4;s4;s5;;s3s9;s9;s9;s11;s12;s13s14;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.463195 0.000000 2.449125 3.651276 0.000000 2.298136 2.332784 2.503310 0.000000 2.241026 1.359631 3.610035 1.441541 0.000000 1.432204 2.342413 1.371285 1.395817 2.259047 0.000000 3.759067 3.780205 3.169896 1.501349 2.642573 2.589916 0.000000 3.680293 2.471617 5.046926 2.645820 1.502886 3.728839 3.284970 0.000000 4.312408 5.734778 2.434090 4.937314 5.969719 3.714583 5.452400 7.442377 0.000000 2.847866 4.273584 1.321497 3.695340 4.584669 2.367264 4.489286 6.077464 1.464652 0.000000 5.149287 6.612013 3.707852 6.173708 7.060081 4.858946 6.820861 8.558650 1.423836 2.491758 0.000000 5.213513 6.531236 2.907919 5.244535 6.488699 4.277804 5.362149 7.875340 1.425718 2.523566 2.457033 0.000000 6.534374 7.994272 4.892201 7.393902 8.373487 6.136947 7.878316 9.862010 2.460630 3.790228 1.410106 2.834284 0.000000 6.580354 7.923184 4.313072 6.634272 7.893897 5.683658 6.653028 9.271759 2.455309 3.805706 2.826654 1.406632 2.453392 0.000000 7.150280 8.572280 5.136321 7.593308 8.740596 6.483876 7.808664 10.182130 2.838784 4.303186 2.445397 2.450170 1.414704 1.418793 0.000000 4.364871 4.206583 3.928989 2.166648 2.993180 3.314089 1.106490 3.310129 6.164517 5.222832 7.527382 6.026526 8.563886 7.277687 8.457718 0.000000 4.364038 4.205898 3.929192 2.166362 2.992692 3.313565 1.106522 3.310166 6.164797 5.221875 7.526283 6.030068 8.564115 7.282069 8.460376 1.780436 0.000000 4.089349 4.462509 2.773854 2.144066 3.514403 2.712705 1.102154 4.347166 4.779254 4.059975 6.191925 4.471902 7.126924 5.694377 6.918527 1.791057 1.791017 0.000000 4.296635 3.206020 5.409356 2.988538 2.161059 4.172370 3.304276 1.105442 7.811346 6.504496 8.978799 8.136001 10.242586 9.509244 10.482085 2.957245 3.453036 4.370576 0.000000 3.972363 2.553317 5.743426 3.518903 2.148326 4.377951 4.347555 1.101976 8.057293 6.633920 9.064901 8.633723 10.416394 10.039657 10.857106 4.376994 4.376716 5.383610 1.791909 0.000000 4.297197 3.206657 5.410194 2.988579 2.161211 4.172774 3.303520 1.105430 7.812425 6.504718 8.978956 8.139125 10.243755 9.513061 10.484933 3.451454 2.956510 4.369974 1.783201 1.791990 0.000000 2.532654 3.989325 2.121231 4.051689 4.621463 2.656449 5.115384 6.117837 2.197181 1.106096 2.670073 3.491896 4.077712 4.651799 4.888707 5.826441 5.823812 4.875834 6.633129 6.500334 6.632120 0.000000 4.923431 6.367354 4.015114 6.328457 7.015544 4.947319 7.184782 8.515181 2.182528 2.696229 1.097280 3.449918 2.178400 3.923919 3.441167 7.893476 7.890535 6.698249 8.999971 8.895647 8.998694 2.402228 0.000000 5.018587 6.195593 2.573739 4.590879 5.938085 3.859608 4.473441 7.234715 2.169056 2.725525 3.438851 1.094575 3.928561 2.188900 3.452692 5.112898 5.118535 3.505777 7.428725 8.080214 7.432847 3.817616 4.339728 0.000000 7.281624 8.743750 5.850721 8.336069 9.234159 7.033222 8.902817 10.733585 3.452355 4.666061 2.175670 3.929574 1.095292 3.446584 2.180186 9.589837 9.589261 8.185767 11.144688 11.223320 11.145296 4.760394 2.508776 5.023840 0.000000 7.360148 8.634090 4.983137 7.119101 8.458123 6.327542 6.911840 9.762566 3.448722 4.692764 3.922276 2.172473 3.444136 1.095638 2.180809 7.478461 7.484815 5.874410 9.932081 10.603365 9.937105 5.620817 5.019548 2.528225 4.349274 0.000000 8.245882 9.667693 6.211669 8.649099 9.820183 7.566296 8.793881 11.252372 3.934536 5.398924 3.438325 3.441236 2.180194 2.183834 1.095753 9.421757 9.425046 7.862637 11.533911 11.942467 11.537260 5.964617 4.346740 4.359901 2.511522 2.510572 0.000000 C12H12N2O 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 0 188.1411999999999 AuxInfo=1/0/N:7,8,15,13,14,11,12,10,4,5,9,6,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:27ON2N2C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;;s2s4;s1s3s4;s4;s5;;s3s9;s9;s9;s11;s12;s13s14;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9593747 0.2366619 0.2117241 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= 5768 LenP2D= 19246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.02D-03 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= 169 169 169 169 169 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -648.087326215773 -648.125931399732 -0.038605183960 -648.228810597766 -0.102879198033 -647.876359189566 0.352451408200 -648.264901909955 -0.388542720390 -648.297577338616 -0.032675428661 -648.300515667497 -0.002938328881 -648.300816407476 -0.000300739979 -648.300831188610 -0.000014781133 -648.300837344291 -0.000006155681 -648.300821950108 0.000015394183 -648.300821741649 0.000000208459 -648.300822122752 -0.000000381104 -648.300822165564 -0.000000042812 -648.300822193435 -0.000000027871 -648.300822194399 -0.000000000964 -648.300822194487 -0.000000000088 -648.300822194499 -0.000000000012 -648.300822194510 -0.000000000012 -648.300822195 19 6.451310169261e+02 -3.242321039727e+03 1.082202462711e+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= 402653184 MDV= 286633452 LenX= 286633452 LenY= 286602735 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595634. 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= 7.63D-15 1.19D-09 XBig12= 1.34D+03 3.36D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.63D-15 1.19D-09 XBig12= 3.62D+02 5.34D+00. 81 vectors produced by pass 2 Test12= 7.63D-15 1.19D-09 XBig12= 1.66D+00 1.83D-01. 81 vectors produced by pass 3 Test12= 7.63D-15 1.19D-09 XBig12= 1.06D-03 2.62D-03. 59 vectors produced by pass 4 Test12= 7.63D-15 1.19D-09 XBig12= 1.47D-07 3.83D-05. 11 vectors produced by pass 5 Test12= 7.63D-15 1.19D-09 XBig12= 1.30D-11 3.72D-07. 2 vectors produced by pass 6 Test12= 7.63D-15 1.19D-09 XBig12= 1.50D-15 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 396 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.609 -6.904 143.724 -0.025 -0.106 66.636 666.642 -22.670 311.053 0.005 -0.267 102.209 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1079.800S 2018-04-14T15:48:36.000+02:00 -18.83051 -14.04555 -14.01774 -9.98642 -9.95719 -9.94531 -9.92744 -9.92651 -9.92092 -9.92081 -9.91861 -9.91772 -9.91504 -9.90629 -9.90292 -1.02252 -0.87256 -0.79554 -0.78758 -0.73625 -0.69973 -0.68643 -0.66132 -0.64036 -0.60703 -0.56127 -0.54551 -0.52043 -0.49957 -0.46731 -0.46269 -0.42387 -0.41645 -0.41157 -0.39711 -0.38866 -0.38359 -0.37656 -0.37125 -0.36790 -0.35555 -0.34966 -0.34018 -0.32169 -0.31953 -0.31667 -0.31018 -0.26192 -0.25350 -0.24391 -0.23844 -0.22041 -0.20274 -0.10991 -0.04828 -0.03748 -0.00310 0.01944 0.03961 0.08146 0.09306 0.09712 0.09909 0.11657 0.12080 0.12368 0.12960 0.13666 0.14390 0.15550 0.15570 0.15842 0.16410 0.19026 0.19784 0.19978 0.20322 0.21239 0.21672 0.22555 0.23405 0.25501 0.25785 0.25982 0.26860 0.26927 0.28852 0.29805 0.30150 0.32370 0.32545 0.33148 0.33654 0.34902 0.35161 0.35940 0.36436 0.37076 0.37944 0.38035 0.38571 0.39324 0.40115 0.40368 0.41336 0.43243 0.44043 0.44684 0.45688 0.47291 0.47296 0.48257 0.49441 0.51090 0.51232 0.54751 0.55489 0.58150 0.59418 0.59702 0.61566 0.62358 0.63344 0.64185 0.65645 0.69358 0.70840 0.73689 0.76003 0.76063 0.82139 0.84084 0.88300 0.88862 0.91837 0.92583 0.94397 0.95150 0.98277 0.99805 1.02010 1.02268 1.04146 1.09081 1.09844 1.10320 1.13670 1.14413 1.15264 1.16427 1.22747 1.25943 1.26853 1.28512 1.33650 1.39713 1.46997 1.49764 1.72417 22.28524 22.36527 22.49864 22.54116 22.54613 22.58825 22.61822 22.62864 22.66102 22.67456 22.73691 22.76309 31.48058 31.53853 41.50239 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 N N C C C C C C C C C C C C H H H H H H H H H H H H -0.239093 -0.060644 -0.068640 0.046469 0.154077 0.120986 -0.777056 -0.749479 0.432326 -0.332673 -0.362318 -0.371884 -0.233452 -0.220806 -0.228643 0.230158 0.230154 0.259140 0.234598 0.251648 0.234559 0.250271 0.233346 0.271905 0.231997 0.230480 0.232574 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 N N C C C C C C C C C C C C -0.239093 -0.060644 -0.068640 0.046469 0.154077 0.120986 -0.057604 -0.028674 0.432326 -0.082402 -0.128972 -0.099979 -0.001455 0.009674 0.003931 0.00000 5.16607131e-01 1.02913380e+00 3.35920395e-03 3.31609323e+02 -6.90415730e+00 1.43724019e+02 -2.49869387e-02 -1.05904004e-01 6.66357918e+01 0.0004 0.0007 0.0009 2.5446 7.8784 15.1380 37.0766 52.1305 61.3682 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 37.0201 52.0984 61.3357 111.6422 113.4806 129.7030 177.1910 206.9804 215.3499 250.6832 262.0118 292.2563 372.9599 394.7373 406.2409 496.4047 514.6694 557.8010 614.6856 614.9054 622.4541 689.0227 692.1231 699.1103 757.6419 774.8245 823.9664 848.8118 857.2278 917.6031 931.9801 981.6206 987.8029 990.4745 992.4957 1007.7614 1021.8344 1031.3260 1039.3534 1053.2330 1079.8043 1122.5597 1172.7105 1180.1205 1221.6582 1265.7702 1312.5719 1353.8665 1386.2669 1394.1037 1398.9834 1409.2951 1440.9996 1448.1803 1463.8891 1472.3536 1472.5983 1477.6331 1484.5213 1564.6584 1589.8525 1601.2846 1626.8258 2976.1371 2987.8480 3015.4629 3049.8292 3068.1106 3099.4452 3108.7122 3121.1200 3131.5816 3145.0505 3159.0597 3169.5937 3.8064 4.5796 4.5709 1.5449 1.6473 1.0962 5.4898 2.9423 4.0742 3.5841 2.6740 3.7067 6.7048 4.1611 2.8426 3.1264 5.4505 5.6271 6.4779 6.7146 5.0900 4.0414 5.4882 1.8949 8.7084 1.7791 9.6092 4.9715 1.2514 2.5306 1.3741 1.5813 6.2225 1.4152 1.7083 1.3520 2.1332 1.3948 4.1337 1.5660 1.6000 2.9015 1.0740 1.1112 3.4055 2.6016 1.5028 1.8615 3.8209 1.5019 1.3450 2.2768 2.2431 2.1328 1.0456 1.8254 1.0493 1.2486 2.2010 6.5395 5.8413 6.2975 7.5833 1.0377 1.0371 1.0882 1.0977 1.0981 1.0980 1.0986 1.0875 1.0871 1.0921 1.0959 1.1006 0.0031 0.0073 0.0101 0.0113 0.0125 0.0109 0.1016 0.0743 0.1113 0.1327 0.1082 0.1865 0.5495 0.3820 0.2764 0.4539 0.8506 1.0316 1.4421 1.4958 1.1619 1.1304 1.5490 0.5457 2.9452 0.6293 3.8438 2.1104 0.5418 1.2554 0.7032 0.8977 3.5773 0.8180 0.9914 0.8090 1.3123 0.8741 2.6310 1.0235 1.0992 2.1543 0.8702 0.9118 2.9945 2.4559 1.5254 2.0104 4.3263 1.7198 1.5509 2.6643 2.7442 2.6354 1.3202 2.3315 1.3407 1.6062 2.8579 9.4326 8.6991 9.5138 11.8247 5.4155 5.4551 5.8302 6.0155 6.0903 6.2144 6.2554 6.2416 6.2815 6.3643 6.4437 6.5147 2.9243 0.5975 0.8823 2.1871 0.4182 0.0034 3.3672 1.8925 1.0263 0.8552 11.9511 0.6824 5.7433 0.1457 0.2924 15.4285 8.2724 0.8118 0.0444 0.0753 31.2451 15.0519 11.9843 39.5744 9.8970 48.5064 1.5986 2.2370 0.1567 5.8677 0.0294 20.4278 1.1371 2.7993 9.2135 2.0958 5.1281 5.5277 46.6132 0.0925 9.7490 32.9360 3.1268 8.8738 10.8495 13.2983 10.3429 0.7425 8.1895 20.3930 6.3529 6.5987 21.6469 28.0601 5.3137 64.6877 28.7753 28.5572 1.7623 68.6546 23.4780 3.1209 3.5478 33.2038 26.9759 20.3568 21.0964 15.0286 7.5091 8.8546 5.8954 0.0326 20.1770 24.6453 29.8576 8 7 7 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 -0.15 0.00 0.00 -0.14 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.20 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 0.20 0.00 0.00 -0.19 0.00 0.00 0.19 0.00 0.00 -0.20 0.00 0.00 -0.01 -0.09 0.09 0.29 0.08 -0.09 0.29 0.00 0.00 0.15 -0.01 0.09 0.12 0.00 0.00 -0.03 0.01 -0.09 0.12 0.00 0.00 0.13 0.00 0.00 0.35 0.00 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