Gaussian 09 GINC-KIMIK2028 CBGUSER 000246215 EM64L-G09RevD.01 30-Jan-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 152.10909999999996 0 1 AuxInfo=1/0/N:12,9,7,8,5,6,10,11,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:22O1N2NC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s7s8;s2s4;s1s3;s11;s5;s6;s7;s8;s10;s9;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27429.inp" -scrdir="/scratch/" chk=000246215.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000246215 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 12 12 12 11 3 10 11 19 5 6 10 7 13 8 14 9 15 9 16 18 17 12 20 21 22 1.2045 1.3683 1.3062 1.4341 1.0257 1.4071 1.4053 1.4771 1.3962 1.0879 1.3969 1.0936 1.3991 1.0886 1.3982 1.0892 1.0882 1.0997 1.5053 1.0977 1.1041 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 11 5 5 6 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 2 2 4 1 1 3 11 11 11 20 20 21 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 10 11 19 19 6 10 10 7 13 13 8 14 14 9 15 15 9 16 16 8 18 18 4 17 17 3 12 12 20 21 22 21 22 22 119.3332 118.3368 121.5241 120.1391 119.5706 118.4852 121.9442 120.0217 120.3264 119.6519 120.0201 119.7829 120.1969 120.2448 119.8329 119.9223 120.2793 119.6972 120.0235 119.8635 120.0474 120.0891 118.9893 125.8861 115.1247 123.4677 124.7799 111.7524 112.7159 109.4674 112.7206 106.6677 108.2561 106.665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 3 3 2 2 19 19 6 6 10 10 5 5 10 10 5 5 6 6 4 4 13 13 4 4 14 14 5 5 15 15 6 6 16 16 1 1 1 3 3 3 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 3 3 10 10 11 11 11 11 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 11 19 4 17 1 12 1 12 7 13 7 13 8 14 8 14 2 17 2 17 9 15 9 15 9 16 9 16 8 18 8 18 7 18 7 18 20 21 22 20 21 22 -179.9964 0.0048 -179.9974 -0.0025 0.0034 -179.998 -179.9978 0.0008 -0.0001 179.9984 179.9979 -0.0036 0.0004 -179.9969 -179.9975 0.0051 179.906 -0.0894 -0.096 179.9086 -0.0004 179.9993 -179.9989 0.0008 -0.0001 -179.9996 179.9972 -0.0023 0.0007 -179.9997 -179.999 0.0006 -0.0004 180.0 179.9991 -0.0005 -118.5274 0.0126 118.5522 61.4741 -179.986 -61.4464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 3876 LenP2D= 13392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 9.32D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00696 0.00912 0.01069 0.01241 0.01404 0.01715 0.01721 0.01737 0.02020 0.02063 0.02077 0.02102 0.02106 0.02114 0.02121 0.02123 0.02933 0.07157 0.07484 0.14034 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16036 0.16260 0.19212 0.22000 0.22005 0.22114 0.23125 0.23626 0.25000 0.25021 0.28770 0.32126 0.33268 0.33765 0.33936 0.33959 0.34408 0.34654 0.34912 0.34988 0.35047 0.35140 0.36904 0.41436 0.41644 0.43452 0.44913 0.45677 0.45889 0.48353 0.53268 0.69530 0.89545 RFO step: Lambda=-5.43546645D-06. 1 2 3 0.00160360 0.00000281 0.00000000 0.00000180 0.00000056 0.00000056 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.37140 2.60979 2.48955 2.67056 1.95253 2.68787 2.69343 2.77381 2.66691 2.07466 2.65987 2.06882 2.67239 2.07054 2.68019 2.07074 2.07071 2.10055 2.89278 2.09000 2.07697 2.09001 2.05178 2.11741 2.10289 2.06288 2.07922 2.08060 2.12336 2.10388 2.08716 2.09214 2.09634 2.06862 2.11823 2.09451 2.09320 2.09548 2.10221 2.08951 2.09147 2.09021 2.09628 2.09669 2.11790 2.13169 2.03360 2.15512 2.16858 1.95949 1.94293 1.89177 1.94297 1.89835 1.88850 1.89844 -3.14150 0.00027 -3.14127 0.00002 -0.00015 -3.14139 3.14126 0.00003 -0.00008 -3.14155 3.14146 0.00000 0.00009 -3.14151 -3.14146 0.00013 3.14155 0.00025 -0.00009 -3.14139 0.00001 -3.14152 3.14148 -0.00006 -0.00002 -3.14153 3.14158 0.00007 0.00006 -3.14153 3.14159 0.00001 -0.00005 3.14153 3.14146 -0.00015 -2.08563 0.00153 2.08884 1.05560 -3.14043 -1.05312 -0.00062 -0.00005 -0.00063 -0.00045 -0.00013 -0.00011 -0.00012 0.00011 -0.00004 -0.00011 -0.00006 -0.00001 -0.00014 -0.00007 -0.00009 -0.00006 -0.00007 -0.00014 -0.00018 -0.00009 0.00008 -0.00009 -0.00098 -0.00032 -0.00003 0.00035 0.00004 -0.00008 0.00004 -0.00004 0.00005 -0.00001 -0.00001 0.00006 -0.00005 0.00002 -0.00002 0.00000 -0.00001 0.00004 -0.00002 0.00001 0.00002 -0.00003 -0.00040 0.00035 0.00004 0.00032 -0.00046 0.00014 0.00023 -0.00016 0.00025 -0.00010 -0.00013 -0.00010 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -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 0.00008 -0.00001 -0.00009 0.00009 0.00001 -0.00007 -0.00012 -0.00012 -0.00010 0.00025 0.00000 0.00003 -0.00001 0.00006 0.00004 0.00003 0.00006 0.00001 0.00006 0.00002 0.00003 0.00002 0.00002 0.00002 -0.00003 0.00002 0.00003 0.00002 -0.00005 -0.00013 0.00012 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00008 0.00010 -0.00002 -0.00004 0.00018 -0.00015 0.00001 0.00008 0.00000 -0.00003 -0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 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 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00005 0.00049 -0.00044 -0.00196 -0.00031 -0.00026 -0.00013 0.00024 -0.00012 -0.00038 -0.00027 -0.00006 -0.00048 -0.00023 -0.00021 -0.00023 -0.00024 -0.00050 -0.00030 -0.00030 0.00013 -0.00030 -0.00325 -0.00084 -0.00094 0.00178 0.00001 -0.00019 0.00018 -0.00007 0.00019 -0.00012 -0.00002 0.00023 -0.00021 0.00005 -0.00004 -0.00002 -0.00002 0.00028 -0.00026 0.00005 0.00013 -0.00018 -0.00125 0.00127 -0.00002 0.00134 -0.00245 0.00110 0.00163 -0.00169 0.00175 -0.00092 0.00003 -0.00091 0.00016 -0.00002 -0.00047 0.00014 0.00054 -0.00073 0.00072 -0.00056 0.00003 -0.00003 0.00004 -0.00002 -0.00002 0.00004 -0.00004 0.00002 0.00026 -0.00032 0.00027 -0.00031 -0.00003 -0.00003 0.00003 0.00002 0.00002 0.00002 -0.00004 -0.00004 0.00003 0.00002 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00095 -0.00027 -0.00141 0.00224 0.00102 -0.00012 -0.00017 0.00038 -0.00055 -0.00171 -0.00030 -0.00022 -0.00014 0.00031 -0.00008 -0.00035 -0.00021 -0.00006 -0.00042 -0.00021 -0.00018 -0.00021 -0.00022 -0.00048 -0.00033 -0.00028 0.00016 -0.00028 -0.00330 -0.00096 -0.00082 0.00179 0.00003 -0.00021 0.00018 -0.00008 0.00020 -0.00012 -0.00002 0.00025 -0.00023 0.00006 -0.00004 -0.00001 -0.00003 0.00026 -0.00023 0.00004 0.00012 -0.00016 -0.00133 0.00137 -0.00004 0.00131 -0.00226 0.00096 0.00164 -0.00161 0.00175 -0.00094 -0.00001 -0.00094 0.00017 -0.00001 -0.00048 0.00014 0.00055 -0.00074 0.00073 -0.00056 0.00003 -0.00003 0.00005 -0.00001 -0.00002 0.00004 -0.00004 0.00002 0.00026 -0.00033 0.00028 -0.00031 -0.00003 -0.00003 0.00003 0.00002 0.00002 0.00002 -0.00004 -0.00004 0.00003 0.00003 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00092 -0.00028 -0.00141 0.00222 0.00102 -0.00011 2.37124 2.61017 2.48900 2.66885 1.95223 2.68765 2.69329 2.77412 2.66683 2.07430 2.65966 2.06876 2.67197 2.07033 2.68001 2.07053 2.07049 2.10007 2.89246 2.08972 2.07713 2.08973 2.04847 2.11645 2.10207 2.06467 2.07925 2.08039 2.12355 2.10380 2.08737 2.09202 2.09632 2.06887 2.11800 2.09457 2.09315 2.09547 2.10218 2.08977 2.09124 2.09025 2.09640 2.09653 2.11657 2.13306 2.03356 2.15643 2.16631 1.96044 1.94457 1.89016 1.94473 1.89740 1.88849 1.89751 -3.14134 0.00025 3.14144 0.00016 0.00040 3.14106 -3.14119 -0.00053 -0.00006 -3.14158 3.14151 -0.00002 0.00006 -3.14148 -3.14150 0.00015 -3.14137 -0.00007 0.00019 3.14149 -0.00001 -3.14156 3.14151 -0.00004 0.00000 -3.14151 3.14154 0.00003 0.00008 -3.14150 -3.14156 0.00004 -0.00008 3.14151 3.14143 -0.00017 -2.08471 0.00125 2.08743 1.05782 -3.13941 -1.05323 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000980 0.000181 0.007493 0.001604 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.129418e-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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 12 12 12 11 3 10 11 19 5 6 10 7 13 8 14 9 15 9 16 18 17 12 20 21 22 1.2549 1.381 1.3174 1.4132 1.0332 1.4224 1.4253 1.4678 1.4113 1.0979 1.4075 1.0948 1.4142 1.0957 1.4183 1.0958 1.0958 1.1116 1.5308 1.106 1.0991 1.106 -DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0002|-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 3 2 2 11 5 5 6 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 2 2 4 1 1 3 11 11 11 20 20 21 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 10 11 19 19 6 10 10 7 13 13 8 14 14 9 15 15 9 16 16 8 18 18 4 17 17 3 12 12 20 21 22 21 22 22 117.5581 121.3187 120.4868 118.1946 119.1307 119.2095 121.6598 120.5436 119.5857 119.8707 120.1113 118.5231 121.3656 120.0065 119.9312 120.0622 120.4475 119.72 119.8324 119.7603 120.108 120.1317 121.3469 122.1366 116.5165 123.4793 124.2504 112.2703 111.3219 108.3904 111.3241 108.7673 108.2029 108.7728 -DE/DX = -0.001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 10 10 3 3 2 2 19 19 6 6 10 10 5 5 10 10 5 5 6 6 4 4 13 13 4 4 14 14 5 5 15 15 6 6 16 16 1 1 1 3 3 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 3 3 10 10 11 11 11 11 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 11 19 4 17 1 12 1 12 7 13 7 13 8 14 8 14 2 17 2 17 9 15 9 15 9 16 9 16 8 18 8 18 7 18 7 18 20 21 22 20 21 -179.9949 0.0154 180.0188 0.001 -0.0088 180.0119 -180.0189 0.0018 -0.0049 -179.9975 179.9924 -0.0002 0.005 -179.9954 -179.9922 0.0074 -180.0023 0.0146 -0.0051 180.0118 0.0008 -179.996 179.9934 -0.0034 -0.0011 -179.9962 179.9993 0.0042 0.0032 -179.9963 -180.0 0.0005 -0.003 179.9964 179.9921 -0.0084 -119.4979 0.0878 119.6815 60.4812 -179.9331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 0 152.10909999999996 AuxInfo=1/0/N:12,9,7,8,5,6,10,11,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:22O1N2NC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s7s8;s2s4;s1s3;s11;s5;s6;s7;s8;s10;s9;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.755032 0.000000 2.326524 1.368262 0.000000 4.986458 2.399572 3.663759 0.000000 6.343569 3.660109 4.787315 1.407147 0.000000 4.885597 2.854062 4.222069 1.405254 2.430324 0.000000 7.375508 4.825686 6.052195 2.428022 1.396177 2.799212 0.000000 6.172159 4.249742 5.617980 2.426988 2.798587 1.396903 2.420876 0.000000 7.305778 5.064769 6.402394 2.804962 2.423783 2.424020 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.13246 0.85922 0.97846 0.82086 1.33130 1.07807 0.99879 0.42522 0.19261 0.35125 1.15985 0.83014 0.90046 0.75526 0.85312 1.17019 0.86007 -0.07925 0.22538 0.26094 1.15923 0.83108 0.83592 0.72334 0.91891 0.97538 1.18888 0.09522 0.17403 0.48431 1.17436 0.81398 0.76164 0.39088 0.90559 0.92990 0.77797 -0.13226 -0.27018 0.20838 1.17436 0.81405 0.75296 0.53441 0.92755 0.93757 0.76414 0.05888 0.17479 0.25595 1.17436 0.81402 0.75412 0.55529 0.95117 0.92702 0.74600 0.12084 0.10779 0.21737 1.17438 0.81414 0.75624 0.50493 0.93531 0.92981 0.75835 0.08201 0.03121 0.24135 1.17439 0.81411 0.75630 0.51091 0.92306 0.94618 0.75199 -0.04876 0.15038 0.24481 1.17439 0.81415 0.75778 0.50834 0.94323 0.92116 0.75411 0.13211 -0.00681 0.24115 1.17434 0.81413 0.76532 0.50821 0.89786 0.92022 0.79446 0.04251 0.22999 0.24182 1.17453 0.81420 0.79943 0.18749 0.88954 0.87020 0.73835 0.07492 0.04794 0.14721 1.17415 0.81430 0.72550 0.71493 0.89240 0.93545 0.93020 0.17786 0.23907 0.20759 0.52018 0.25406 0.51144 0.20475 0.51956 0.25043 0.51878 0.24798 0.51686 0.27269 0.51927 0.24724 0.49689 0.22017 0.50755 0.25078 0.50352 0.23106 0.50755 0.25080 0.2074 4.7378 -0.1537 4.7449 -55.6954 -64.9414 -73.9642 13.6235 -0.4029 -0.2374 9.1716 -0.0744 -9.0972 13.6235 -0.4029 -0.2374 10.0282 1.1713 -0.0107 -21.1499 34.7498 -1.2525 11.1304 -4.1062 -0.5054 1.1404 -3257.7870 -444.8274 -83.7537 101.6876 -6.3393 12.6642 4.5277 -3.6651 6.8594 -695.7225 -670.8723 -101.1337 1.2243 -2.4077 -8.2388 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:12,9,7,8,5,6,10,11,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:22O1N2NC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s7s8;s2s4;s1s3;s11;s5;s6;s7;s8;s10;s9;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.826443 0.000000 2.351266 1.381041 0.000000 5.135872 2.429419 3.679438 0.000000 6.491006 3.702427 4.799019 1.422362 0.000000 5.106302 2.902623 4.283065 1.425301 2.455277 0.000000 7.573020 4.887700 6.090541 2.460696 1.411269 2.833556 0.000000 6.423296 4.308604 5.688092 2.454704 2.823959 1.407541 2.450019 0.000000 7.548033 5.133943 6.466073 2.841328 2.446981 2.452753 1.414167 1.418297 0.000000 4.138147 1.317414 2.307886 1.467839 2.493064 2.526307 3.793309 3.808792 4.308902 0.000000 1.254893 2.435853 1.413202 4.864758 6.095660 5.184897 7.320557 6.577839 7.530527 3.614965 0.000000 2.465846 3.753929 2.445439 6.122624 7.225318 6.615301 8.533929 8.020050 8.886140 4.744157 1.530796 0.000000 6.838627 4.014819 4.868506 2.184117 1.097861 3.450377 2.177223 3.921820 3.441140 2.700519 6.251038 7.196315 0.000000 4.260628 2.575343 3.901911 2.172604 3.439659 1.094771 3.928152 2.187189 3.453063 2.733661 4.547784 6.048351 4.344256 0.000000 8.587672 5.845782 6.974817 3.451865 2.176072 3.929239 1.095683 3.444339 2.180088 4.667884 8.259588 9.400495 2.504757 5.023819 0.000000 6.726206 4.975884 6.347302 3.446623 3.919747 2.170535 3.442220 1.095789 2.181420 4.693640 7.068288 8.564395 5.017608 2.520673 4.349168 0.000000 4.758187 2.128163 2.563314 2.201587 2.669657 3.497217 4.078709 4.655753 4.893469 1.111561 3.975592 4.804834 2.402497 3.830195 4.758428 5.623797 0.000000 8.548254 6.209324 7.551386 3.937098 3.440341 3.444077 2.180653 2.184627 1.095771 5.404657 8.588215 9.963244 4.346455 4.359678 2.512713 2.513481 5.969101 0.000000 3.249304 2.103031 1.033236 3.996959 4.880619 4.869946 6.255702 6.241973 6.838272 2.530011 2.108194 2.532564 4.714926 4.673841 7.028376 7.010941 2.312617 7.934034 0.000000 3.186731 4.065142 2.745466 6.309278 7.311829 6.922214 8.650694 8.319663 9.098973 4.899868 2.190372 1.105982 7.185439 6.445386 9.462818 8.925000 4.811355 10.182238 2.575527 0.000000 2.583820 4.567251 3.368842 6.987345 8.164945 7.326036 9.431791 8.712335 9.677920 5.671923 2.147772 1.099083 8.207613 6.639684 10.339535 9.155330 5.835595 10.735812 3.604008 1.792578 0.000000 3.187694 4.064455 2.744444 6.308445 7.310671 6.921962 8.649727 8.319463 9.098420 4.898692 2.190403 1.105986 7.183872 6.445516 9.461658 8.925130 4.809643 10.181742 2.573722 1.791819 1.792644 0.000000 3.2369427 0.3496047 0.3161651 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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 3868 LenP2D= 13327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.02D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -532.701804547417 -532.583393623795 0.118410923621 -532.891619993051 -0.308226369255 -532.943864123084 -0.052244130033 -532.955393540166 -0.011529417081 -532.956736950645 -0.001343410479 -532.956857953548 -0.000121002903 -532.956867647741 -0.000009694193 -532.956870484292 -0.000002836551 -532.956918443578 -0.000047959285 -532.956918160375 0.000000283203 -532.956918601549 -0.000000441175 -532.956918598715 0.000000002834 -532.956918614071 -0.000000015356 -532.956918614729 -0.000000000658 -532.956918614754 -0.000000000024 -532.956918614746 0.000000000007 -532.956918614755 -0.000000000009 -532.956918615 18 5.308793886177e+02 -2.470952401455e+03 7.927311154224e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.16029636e-02 1.86401336e+00 -6.04779412e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.008800185 -0.071746815 0.002309715 0.001765665 -0.001709401 0.000051216 0.007594002 -0.010038760 0.000339931 0.015571891 0.011243850 -0.000342184 -0.000611971 0.004264872 -0.000152913 0.005907027 -0.012724872 0.000410458 -0.008484462 0.006909617 -0.000226390 0.003040719 -0.009682431 0.000317132 -0.011697109 -0.001835874 0.000045148 -0.015424744 -0.007792589 0.000215669 -0.002500267 0.070519808 -0.002304565 0.018742355 -0.000157997 0.000046443 0.001900865 0.006245181 -0.000186222 0.001955474 0.001578532 -0.000045735 -0.003928718 0.003016219 -0.000098984 -0.000710579 -0.004309238 0.000130495 0.005414722 0.005961930 -0.000164285 -0.004932269 -0.001654101 0.000037765 0.002107508 0.004558967 -0.000138814 -0.001870774 0.004197405 0.003759104 -0.003166891 -0.000790220 0.000016613 -0.001872257 0.003945917 -0.004019596 0.071746815 0.013633845 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -532.963491134893 -532.963525115448 -0.000033980555 -532.963510323923 0.000014791525 -532.963550685530 -0.000040361607 -532.963551751091 -0.000001065561 -532.963551815163 -0.000000064073 -532.963551855356 -0.000000040192 -532.963551856752 -0.000000001397 -532.963551857013 -0.000000000261 -532.963551857046 -0.000000000033 -532.963551857047 -0.000000000001 -532.963551857 11 5.303612284955e+02 -2.456944359851e+03 7.859837675546e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 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 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 -18.741848 -14.068681 -14.047430 -10.011480 -9.949505 -9.925378 -9.915176 -9.912993 -9.912580 -9.910759 -9.910447 -9.906871 -0.968424 -0.924077 -0.797192 -0.772303 -0.699775 -0.680274 -0.668946 -0.597073 -0.557195 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.13255 0.85915 0.98032 0.84671 1.33163 1.03929 0.99863 0.44732 0.20984 0.36726 1.15989 0.83011 0.90158 0.77403 0.84283 1.16127 0.85982 -0.06944 0.22609 0.26062 1.15924 0.83108 0.83792 0.71333 0.92258 0.97209 1.18548 0.09011 0.17363 0.47818 1.17438 0.81400 0.76048 0.40367 0.90042 0.92411 0.77789 -0.13375 -0.27339 0.21139 1.17439 0.81407 0.75263 0.55137 0.91939 0.93032 0.75831 0.05958 0.16538 0.25738 1.17439 0.81404 0.75459 0.56562 0.94548 0.92062 0.74085 0.11334 0.11329 0.22086 1.17441 0.81417 0.75595 0.51797 0.92700 0.92395 0.75457 0.07415 0.03727 0.24443 1.17442 0.81414 0.75601 0.52413 0.91489 0.94007 0.74844 -0.04144 0.14117 0.24705 1.17443 0.81417 0.75781 0.52431 0.93731 0.91219 0.74702 0.13255 -0.01022 0.24398 1.17437 0.81411 0.76629 0.51344 0.90085 0.91018 0.79014 0.03661 0.22329 0.24370 1.17459 0.81425 0.79840 0.21385 0.87212 0.86371 0.73025 0.07997 0.04227 0.16107 1.17419 0.81432 0.72524 0.72046 0.88982 0.92481 0.92471 0.18581 0.22711 0.20222 0.51557 0.26312 0.51075 0.20770 0.51588 0.25614 0.51542 0.25411 0.51313 0.28741 0.51554 0.25392 0.49463 0.22209 0.50488 0.25869 0.50481 0.22575 0.50489 0.25881 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 O N N C C C C C C C C C H H H H H H H H H H -0.212705 0.053183 -0.363649 0.440801 -0.382816 -0.363086 -0.223863 -0.218889 -0.233569 -0.372987 0.249509 -0.788692 0.221311 0.281550 0.227985 0.230461 0.199461 0.230538 0.283276 0.236439 0.269442 0.236301 0.00000 -2.40479067e-01 1.99743517e+00 -6.30014171e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6112 5.0770 -0.1601 5.1161 -57.8822 -65.7315 -74.3613 15.3762 -0.4442 -0.2286 8.1095 0.2601 -8.3697 15.3762 -0.4442 -0.2286 -11.5583 5.1099 -0.1367 -25.6266 43.0233 -1.5278 10.3185 -2.3720 -0.4978 1.2736 -3407.6211 -451.0739 -84.6969 131.9144 -7.1194 15.7354 4.6426 -3.7223 6.9080 -725.5795 -695.7201 -101.6808 1.3710 -2.4544 -7.6936 0 -532.9635519 3.937E-9 2.737E-4 6.0292332,0.1934054,-6.2226386,11.4318561,-0.3302468,-0.1699513 C01 [X(C9H10N2O1)] -0.2404791 1.9974352 -0.0630014 @ 0.000341953 0.000603206 -0.000032808 -0.000689811 -0.000573695 0.000015754 0.000517837 0.000533372 -0.000030695 -0.000225002 -0.000325296 0.000000858 0.000146901 0.000099730 -0.000004788 0.000019721 0.000156248 -0.000011211 -0.000029223 -0.000113855 0.000006180 0.000008455 -0.000027960 0.000001137 0.000022566 0.000095251 -0.000002842 0.001128318 0.000500358 0.000009061 -0.000759643 -0.000494384 0.000054399 -0.000543874 0.000040790 -0.000022710 -0.000050003 -0.000098367 0.000007352 -0.000043505 -0.000031055 -0.000000040 0.000055593 -0.000034200 0.000004411 -0.000016185 0.000070532 -0.000005626 -0.000161117 -0.000125584 -0.000000486 0.000070174 0.000006457 -0.000002325 -0.000205339 -0.000105522 0.000003070 0.000180103 -0.000055576 -0.000080793 0.000048029 -0.000079288 -0.000000500 0.000184054 -0.000041162 0.000092602 152.10909999999996 AuxInfo=1/0/N:12,9,7,8,5,6,10,11,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:22O1N2NC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s7s8;s2s4;s1s3;s11;s5;s6;s7;s8;s10;s9;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000246215 EM64L-G09RevD.01 30-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.10909999999996 0 1 AuxInfo=1/0/N:12,9,7,8,5,6,10,11,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:22O1N2NC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s7s8;s2s4;s1s3;s11;s5;s6;s7;s8;s10;s9;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20084.inp" -scrdir="/scratch/" chk=000246215-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 000246215 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.001137 0.000275 0.007213 0.002073 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.372518e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 607.6358451025 140 328 140 43 43 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 22 22 22 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 0 152.10909999999996 AuxInfo=1/0/N:12,9,7,8,5,6,10,11,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:22O1N2NC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s7s8;s2s4;s1s3;s11;s5;s6;s7;s8;s10;s9;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.826443 0.000000 2.351266 1.381041 0.000000 5.135872 2.429419 3.679439 0.000000 6.491006 3.702427 4.799019 1.422361 0.000000 5.106302 2.902623 4.283066 1.425301 2.455276 0.000000 7.573019 4.887699 6.090541 2.460695 1.411269 2.833556 0.000000 6.423296 4.308605 5.688092 2.454704 2.823959 1.407541 2.450018 0.000000 7.548033 5.133943 6.466073 2.841328 2.446980 2.452753 1.414167 1.418297 0.000000 4.138147 1.317413 2.307886 1.467839 2.493065 2.526307 3.793309 3.808792 4.308902 0.000000 1.254893 2.435853 1.413201 4.864758 6.095660 5.184897 7.320556 6.577839 7.530527 3.614964 0.000000 2.465846 3.753929 2.445439 6.122625 7.225318 6.615301 8.533928 8.020051 8.886140 4.744157 1.530796 0.000000 6.838626 4.014818 4.868506 2.184116 1.097861 3.450377 2.177223 3.921820 3.441140 2.700519 6.251037 7.196315 0.000000 4.260628 2.575343 3.901912 2.172604 3.439659 1.094771 3.928151 2.187189 3.453063 2.733661 4.547784 6.048352 4.344255 0.000000 8.587672 5.845782 6.974817 3.451865 2.176072 3.929239 1.095683 3.444338 2.180087 4.667885 8.259588 9.400495 2.504758 5.023819 0.000000 6.726206 4.975884 6.347302 3.446623 3.919747 2.170535 3.442220 1.095789 2.181421 4.693640 7.068287 8.564395 5.017608 2.520672 4.349169 0.000000 4.758187 2.128163 2.563315 2.201587 2.669657 3.497217 4.078708 4.655753 4.893469 1.111562 3.975592 4.804835 2.402496 3.830196 4.758428 5.623797 0.000000 8.548254 6.209324 7.551386 3.937098 3.440340 3.444076 2.180653 2.184626 1.095771 5.404657 8.588215 9.963244 4.346454 4.359677 2.512712 2.513481 5.969100 0.000000 3.249304 2.103031 1.033236 3.996959 4.880619 4.869946 6.255702 6.241973 6.838272 2.530011 2.108194 2.532565 4.714926 4.673842 7.028376 7.010941 2.312617 7.934034 0.000000 3.186730 4.065142 2.745466 6.309278 7.311829 6.922214 8.650693 8.319663 9.098972 4.899867 2.190372 1.105982 7.185439 6.445385 9.462818 8.924999 4.811355 10.182237 2.575527 0.000000 2.583820 4.567251 3.368841 6.987345 8.164945 7.326036 9.431790 8.712335 9.677919 5.671923 2.147772 1.099083 8.207612 6.639684 10.339536 9.155329 5.835595 10.735812 3.604008 1.792579 0.000000 3.187694 4.064455 2.744444 6.308445 7.310671 6.921962 8.649726 8.319463 9.098421 4.898692 2.190403 1.105986 7.183872 6.445517 9.461659 8.925130 4.809643 10.181742 2.573722 1.791819 1.792644 0.000000 C9H10N2O 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 0 152.10909999999996 AuxInfo=1/0/N:12,9,7,8,5,6,10,11,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:22O1N2NC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s7s8;s2s4;s1s3;s11;s5;s6;s7;s8;s10;s9;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.2369435 0.3496047 0.3161651 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= 4278 NPrTT= 22018 LenC2= 3868 LenP2D= 13327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.02D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -532.711535566276 -532.499575641516 0.211959924761 -532.891157655255 -0.391582013739 -532.951990232691 -0.060832577436 -532.958593267004 -0.006603034314 -532.963064073978 -0.004470806974 -532.963526824137 -0.000462750160 -532.963551712896 -0.000024888758 -532.963557857673 -0.000006144777 -532.963559479026 -0.000001621353 -532.963558825510 0.000000653516 -532.963559694620 -0.000000869110 -532.963559693096 0.000000001524 -532.963559710886 -0.000000017790 -532.963559712644 -0.000000001758 -532.963559712713 -0.000000000069 -532.963559712720 -0.000000000007 -532.963559712725 -0.000000000006 -532.963559713 18 5.303611699393e+02 -2.456944307663e+03 7.859837329084e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 939524096 MDV= 890731406 LenX= 890731406 LenY= 890711365 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121560. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.04D-15 1.45D-09 XBig12= 6.85D+02 2.31D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.04D-15 1.45D-09 XBig12= 1.86D+02 3.17D+00. 66 vectors produced by pass 2 Test12= 6.04D-15 1.45D-09 XBig12= 9.19D-01 1.31D-01. 66 vectors produced by pass 3 Test12= 6.04D-15 1.45D-09 XBig12= 3.52D-04 2.26D-03. 46 vectors produced by pass 4 Test12= 6.04D-15 1.45D-09 XBig12= 4.27D-08 3.77D-05. 9 vectors produced by pass 5 Test12= 6.04D-15 1.45D-09 XBig12= 8.66D-12 3.42D-07. 1 vectors produced by pass 6 Test12= 6.04D-15 1.45D-09 XBig12= 9.67D-16 4.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 320 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.867 -2.014 117.504 -0.002 -0.001 50.182 419.983 -31.252 257.843 0.000 -0.001 73.615 (Enter /mnt/data/applications/G09/g09/l716.exe) PT644.800S 2018-01-30T05:53:56.000+01:00 -18.74185 -14.06868 -14.04743 -10.01148 -9.94950 -9.92538 -9.91518 -9.91300 -9.91258 -9.91076 -9.91045 -9.90687 -0.96842 -0.92408 -0.79719 -0.77231 -0.69978 -0.68027 -0.66895 -0.59707 -0.55720 -0.54804 -0.53349 -0.48655 -0.46128 -0.43220 -0.41609 -0.41553 -0.39553 -0.38163 -0.37719 -0.37137 -0.36740 -0.34934 -0.33605 -0.31455 -0.30606 -0.30480 -0.25491 -0.23987 -0.23177 -0.20641 -0.19934 -0.08768 -0.04205 -0.02511 0.00223 0.03589 0.07896 0.09970 0.10107 0.10118 0.11394 0.12839 0.13129 0.14093 0.16183 0.16357 0.17288 0.17527 0.19437 0.21492 0.22146 0.22459 0.24412 0.24714 0.25908 0.27013 0.27494 0.28754 0.29161 0.30786 0.32139 0.33214 0.33930 0.35063 0.35640 0.36297 0.36664 0.38003 0.38725 0.39369 0.40209 0.41185 0.41818 0.42587 0.43732 0.47031 0.48013 0.49997 0.50824 0.54615 0.55295 0.56854 0.59092 0.59589 0.62045 0.62551 0.64241 0.66343 0.68047 0.68821 0.72990 0.76784 0.79909 0.81458 0.84306 0.88399 0.90181 0.91029 0.95019 0.96317 0.99756 1.03656 1.03919 1.04132 1.04665 1.09431 1.11572 1.16231 1.18371 1.21721 1.25600 1.27931 1.34619 1.47600 1.50187 1.64090 22.27917 22.38624 22.50590 22.54948 22.58993 22.59866 22.65423 22.67931 22.76803 31.40323 31.51877 41.53334 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 O N N C C C C C C C C C H H H H H H H H H H -0.212712 0.053187 -0.363649 0.440800 -0.382814 -0.363102 -0.223868 -0.218888 -0.233568 -0.372992 0.249518 -0.788691 0.221316 0.281554 0.227990 0.230465 0.199458 0.230539 0.283276 0.236439 0.269443 0.236300 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N C C C C C C C C C -0.212712 0.053187 -0.080372 0.440800 -0.161499 -0.081548 0.004122 0.011576 -0.003029 -0.173534 0.249518 -0.046510 0.00000 2.15466805e-01 -2.00128266e+00 5.91388985e-04 2.29867409e+02 -2.01364527e+00 1.17504112e+02 -2.10145424e-03 -5.70214456e-04 5.01819212e+01 -79.4581 -0.0006 -0.0003 0.0001 4.9832 7.4426 18.0429 53.2933 66.2427 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 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 -79.3794 53.2902 66.2387 70.3356 148.5682 205.4227 233.4694 268.4665 314.5147 401.7389 405.0692 461.9069 511.5327 570.1137 609.5806 616.7308 631.4032 651.5408 699.7581 772.3249 830.9422 856.0548 920.0728 945.1062 950.9043 958.7501 985.1646 987.5483 1006.4919 1023.3124 1029.6577 1075.2051 1096.5310 1173.3737 1184.8639 1210.6752 1240.7527 1315.3934 1343.9190 1372.7486 1388.9915 1438.1535 1448.9855 1467.8941 1480.9477 1506.4160 1569.9102 1595.8961 1612.9721 1656.8705 2949.9801 2987.2719 3072.6461 3113.8133 3129.6503 3137.7874 3142.5117 3157.3644 3168.5131 3355.8706 1.0708 4.8884 3.7310 5.1558 4.8704 4.8281 2.7187 5.5086 4.2941 4.1375 2.8350 4.9810 2.8863 3.1992 5.4090 5.9412 1.1930 5.9294 1.7677 1.7433 4.6481 1.2526 1.3727 1.8343 1.5781 5.0306 1.3703 6.2903 1.3355 2.1532 1.6635 2.2420 2.5368 1.0584 1.1134 2.8102 1.9194 1.5442 1.4361 1.2303 6.2546 2.2892 1.1094 1.0472 2.0819 1.8437 6.1512 5.6746 6.0331 7.1954 1.0862 1.0382 1.0984 1.0876 1.0868 1.0978 1.0921 1.0961 1.1004 1.0752 0.0040 0.0082 0.0096 0.0150 0.0633 0.1200 0.0873 0.2339 0.2503 0.3934 0.2741 0.6261 0.4450 0.6126 1.1842 1.3314 0.2802 1.4830 0.5100 0.6127 1.8909 0.5408 0.6847 0.9653 0.8408 2.7245 0.7836 3.6144 0.7971 1.3285 1.0391 1.5271 1.7971 0.8586 0.9210 2.4268 1.7409 1.5742 1.5282 1.3660 7.1096 2.7896 1.3724 1.3294 2.6902 2.4651 8.9322 8.5152 9.2480 11.6382 5.5693 5.4585 6.1099 6.2129 6.2717 6.3683 6.3544 6.4380 6.5091 7.1340 0.0388 6.0745 4.5278 6.4599 0.1773 0.9767 22.1429 0.5112 1.8717 7.9607 0.1051 5.1429 6.5844 9.5020 1.9484 0.4621 84.5533 18.5888 53.5312 44.4056 1.1356 0.6464 4.5048 13.2437 36.5256 31.0825 0.0371 0.5997 1.3675 13.4194 7.8120 68.2287 55.4678 0.1587 0.3265 327.6627 77.9766 9.2639 10.4794 52.4626 2.5761 7.6207 72.1751 20.7186 46.1372 182.5720 2.0786 0.5567 0.5847 253.4986 64.7357 8.1777 16.6545 10.3845 0.2992 8.9962 26.2204 22.8069 20.4392 12.1077 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 0.09 0.21 -0.45 -0.34 0.00 0.00 0.51 -0.21 0.45 -0.34 0.00 0.00 0.34 0.00 0.00 -0.07 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 0.15 0.00 0.00 -0.22 0.00 0.00 0.22 0.00 0.00 -0.17 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 0.00 0.06 0.00 0.00 -0.11 0.00 0.00 0.28 0.00 0.00 -0.38 0.00 0.00 0.39 0.00 0.00 -0.30 0.00 0.00 -0.12 0.00 0.00 0.10 0.00 0.00 -0.27 -0.02 -0.15 -0.21 0.00 0.00 -0.01 0.02 0.14 -0.21 0.00 0.00 0.09 0.00 0.00 0.16 0.00 0.00 0.08 0.00 0.00 0.12 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 -0.11 0.00 0.00 -0.08 0.00 0.00 -0.18 0.00 0.00 0.18 0.00 0.00 -0.03 0.00 0.00 -0.31 0.00 0.00 0.08 0.00 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 -0.13 0.00 0.00 0.18 0.00 0.00 -0.30 0.00 0.00 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