Gaussian 09 GINC-KIMIK2030 CBGUSER 000078534 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 193.5467999999999 0 1 AuxInfo=1/0/N:13,11,9,10,7,8,12,1,5,4,6,2,3/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,12.1,13.1/rA:17ClO1O1NN2NC3C3C3C3C3C3C3HHHH/rB:;;;s4;s2s3;;s5s7;s7;s6s9;s8;s1s4s7;s10s11;s9;s11;s13;s4;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18015.inp" -scrdir="/scratch/" chk=000078534.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078534 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 6 7 7 7 8 9 9 10 11 11 13 12 6 6 5 12 17 8 10 8 9 12 11 10 14 13 13 15 16 1.6884 1.2529 1.2528 1.3472 1.3644 1.0121 1.3448 1.424 1.4434 1.389 1.3661 1.4069 1.4089 1.0812 1.4306 1.4122 1.082 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 12 4 2 2 3 8 8 9 5 5 7 7 7 10 6 6 9 8 8 13 1 1 4 10 10 11 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 12 17 17 8 3 10 10 9 12 12 7 11 11 10 14 14 9 13 13 13 15 15 4 7 7 11 16 16 114.7436 117.9108 127.3456 104.6739 122.3521 118.8229 118.825 127.269 107.0601 125.6708 109.0625 130.3781 120.5594 110.9313 124.0708 124.9979 118.0857 117.9988 123.9154 113.5521 123.8211 122.6268 119.5813 135.9587 104.4599 123.7727 120.4101 115.8172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 17 5 5 17 17 4 4 2 2 3 3 9 9 12 12 8 8 12 12 8 8 9 9 5 5 7 7 7 7 14 14 6 6 9 9 8 8 15 15 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 5 5 12 12 12 12 8 8 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 10 10 10 10 13 13 13 13 13 13 13 13 8 8 1 7 1 7 7 11 9 13 9 13 5 11 5 11 10 14 10 14 1 4 1 4 13 15 13 15 6 13 6 13 11 16 11 16 10 16 10 16 -0.0042 179.9941 179.9563 0.0118 -0.0419 -179.9864 -0.0049 179.9931 -179.9335 -0.0079 0.0526 179.9781 179.998 -0.0002 0.0122 -179.986 0.004 179.9885 179.9873 -0.0281 -179.9443 -0.0137 0.0695 -179.9999 179.9931 0.0035 -0.0091 -179.9987 179.9227 0.0019 -0.0617 -179.9825 -179.9331 0.0664 -0.0122 179.9873 0.015 -179.9845 -179.9952 0.0052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 102 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 17 17 17 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= 4095 NPrTT= 21194 LenC2= 3733 LenP2D= 13149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.65D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01375 0.01707 0.01785 0.01839 0.01907 0.01958 0.01976 0.02048 0.02103 0.02113 0.02171 0.02251 0.02391 0.09777 0.13090 0.15401 0.16000 0.16067 0.18598 0.21398 0.23565 0.24878 0.24977 0.25000 0.25120 0.25548 0.32223 0.34301 0.34852 0.35452 0.35815 0.35835 0.40182 0.41128 0.41970 0.42279 0.44253 0.44951 0.45708 0.48386 0.50845 0.52684 0.58541 0.76355 0.82224 RFO step: Lambda=-1.97091204D-06. 1 2 0.00055662 0.00000023 0.00000319 0.00000318 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.35812 2.44182 2.44232 2.63120 2.59471 1.92769 2.61207 2.79916 2.75346 2.68027 2.67232 2.69918 2.64168 2.06533 2.72042 2.63103 2.06612 2.06462 1.99482 2.07090 2.21747 1.79266 2.16212 2.05701 2.06405 2.11688 1.81608 2.35023 1.95719 2.22570 2.10029 2.02922 2.14965 2.10432 2.06342 2.06246 2.15731 2.06369 2.09630 2.12319 2.13683 2.28233 1.86403 2.09899 2.06173 2.12246 0.00001 -3.14159 3.14157 -0.00001 -0.00002 3.14159 -0.00001 3.14159 3.14142 -0.00020 0.00033 -3.14129 3.14159 -0.00001 0.00000 -3.14159 0.00001 -3.14159 3.14159 -0.00001 -3.14158 0.00000 0.00003 -3.14158 3.14159 0.00000 0.00000 -3.14159 3.14156 0.00000 -0.00003 3.14159 -3.14156 0.00002 0.00000 3.14158 0.00000 -3.14159 -3.14159 0.00001 0.00027 0.00030 0.00025 0.00050 0.00013 0.00007 0.00027 0.00033 0.00005 0.00015 0.00038 0.00020 -0.00011 0.00007 -0.00010 -0.00028 0.00006 0.00006 -0.00007 0.00000 0.00007 -0.00005 0.00007 -0.00003 -0.00004 -0.00017 -0.00001 0.00018 0.00008 0.00001 -0.00009 0.00016 -0.00004 -0.00011 -0.00001 0.00003 -0.00003 0.00015 -0.00006 -0.00009 0.00009 -0.00014 0.00005 -0.00001 -0.00006 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00003 -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 0.00000 0.00000 0.00000 0.00000 0.00122 0.00050 0.00057 0.00047 -0.00019 0.00010 0.00049 0.00067 0.00002 0.00012 0.00057 0.00011 -0.00035 0.00017 0.00036 -0.00024 0.00018 -0.00004 -0.00038 0.00055 -0.00017 0.00008 -0.00009 -0.00010 0.00014 -0.00093 -0.00039 0.00133 0.00015 -0.00040 0.00025 0.00073 -0.00018 -0.00055 -0.00013 -0.00003 0.00016 0.00060 -0.00060 0.00001 0.00022 -0.00077 0.00055 -0.00081 -0.00024 0.00105 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00023 0.00022 -0.00022 -0.00022 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00011 -0.00001 -0.00014 0.00069 0.00017 0.00004 0.00009 0.00026 0.00011 0.00018 0.00008 0.00030 -0.00004 0.00006 -0.00042 -0.00047 0.00003 0.00016 0.00022 -0.00061 0.00039 -0.00040 0.00031 -0.00011 -0.00020 -0.00002 0.00009 -0.00008 0.00026 0.00001 -0.00027 0.00005 0.00011 -0.00016 0.00003 0.00008 -0.00011 0.00006 0.00008 -0.00015 0.00030 -0.00012 -0.00018 0.00028 -0.00013 -0.00016 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00005 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00133 0.00049 0.00044 0.00116 -0.00002 0.00014 0.00057 0.00093 0.00014 0.00029 0.00065 0.00040 -0.00039 0.00023 -0.00006 -0.00071 0.00021 0.00012 -0.00015 -0.00006 0.00022 -0.00032 0.00024 -0.00019 -0.00005 -0.00095 -0.00030 0.00125 0.00040 -0.00039 -0.00001 0.00078 -0.00006 -0.00071 -0.00010 0.00006 0.00005 0.00066 -0.00052 -0.00014 0.00052 -0.00089 0.00037 -0.00053 -0.00036 0.00089 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00020 0.00023 -0.00027 -0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00003 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 3.35945 2.44231 2.44276 2.63236 2.59469 1.92783 2.61265 2.80009 2.75360 2.68057 2.67298 2.69958 2.64129 2.06556 2.72036 2.63032 2.06633 2.06474 1.99466 2.07084 2.21769 1.79234 2.16236 2.05682 2.06401 2.11593 1.81578 2.35148 1.95760 2.22531 2.10028 2.02999 2.14959 2.10361 2.06332 2.06251 2.15735 2.06435 2.09578 2.12305 2.13734 2.28144 1.86440 2.09847 2.06137 2.12335 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14159 0.00000 3.14159 -3.14156 0.00003 0.00006 -3.14154 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 0.00001 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000497 0.000119 0.001874 0.000557 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.734186e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 4 4 5 6 7 7 7 8 9 9 10 11 11 13 12 6 6 5 12 17 8 10 8 9 12 11 10 14 13 13 15 16 1.777 1.2922 1.2924 1.3924 1.3731 1.0201 1.3823 1.4813 1.4571 1.4183 1.4141 1.4283 1.3979 1.0929 1.4396 1.3923 1.0933 1.0926 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-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 5 5 12 4 2 2 3 8 8 9 5 5 7 7 7 10 6 6 9 8 8 13 1 1 4 10 10 11 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 12 17 17 8 3 10 10 9 12 12 7 11 11 10 14 14 9 13 13 13 15 15 4 7 7 11 16 16 114.2945 118.6539 127.0516 102.7119 123.8802 117.8582 118.2616 121.2881 104.0537 134.6582 112.1389 127.5233 120.3378 116.2656 123.1659 120.5686 118.2254 118.1701 123.6045 118.2405 120.1094 121.6501 122.4311 130.7679 106.801 120.2634 118.1283 121.6082 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 12 17 5 5 17 17 4 4 2 2 3 3 9 9 12 12 8 8 12 12 8 8 9 9 5 5 7 7 7 7 14 14 6 6 9 9 8 8 15 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 5 5 12 12 12 12 8 8 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 10 10 10 10 13 13 13 13 13 13 13 8 8 1 7 1 7 7 11 9 13 9 13 5 11 5 11 10 14 10 14 1 4 1 4 13 15 13 15 6 13 6 13 11 16 11 16 10 16 10 0.0005 -179.9996 179.9988 -0.0003 -0.001 179.9998 -0.0004 179.9998 -180.0099 -0.0115 0.0188 -179.9829 179.9998 -0.0004 0.0003 -179.9999 0.0003 -179.9997 179.9997 -0.0003 -179.999 0.0 0.0015 -179.9994 179.9999 -0.0001 0.0002 180.0001 179.9982 0.0 -0.0018 180.0 -179.9984 0.0013 -0.0002 179.9995 0.0001 -179.9996 -179.9999 -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 0 193.5467999999999 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74383 1.22402 0.97481 1.00871 1.10326 0.88933 1.80094 1.78453 1.80301 0.22670 0.22789 0.22695 0.90911 0.70188 0.93070 0.87581 0.53867 0.93309 1.13266 0.85890 0.98456 0.91942 1.10830 1.17433 1.04161 0.29380 0.32649 0.36353 1.13266 0.85891 0.98396 0.91797 1.36796 0.90808 1.05031 0.44074 0.17953 0.36629 1.15924 0.83100 0.84937 0.67326 1.03087 0.94545 1.11821 0.18168 0.10543 0.40835 1.15990 0.83010 0.90191 0.78845 0.97677 0.95807 0.93613 0.07692 0.09836 0.28707 1.15952 0.83050 0.89691 0.58756 1.02256 0.96941 0.98141 0.15610 0.06627 0.30581 1.17418 0.81384 0.75564 0.33754 0.93369 0.91628 0.84171 -0.22533 -0.21608 0.22626 1.17428 0.81386 0.77260 0.33585 0.88625 0.91761 0.82847 0.02894 0.01708 0.20981 1.17434 0.81396 0.75374 0.59145 0.92037 0.97240 0.73602 0.15471 0.17794 0.19646 1.17432 0.81400 0.76890 0.33573 0.80839 0.93410 0.86037 -0.07471 -0.22826 0.22819 1.17436 0.81412 0.75353 0.54780 0.90719 0.95668 0.75801 0.00102 0.13785 0.22894 1.17416 0.81403 0.74336 0.63663 0.92202 0.80762 0.91500 0.10665 -0.03033 0.23646 1.17437 0.81411 0.75373 0.55610 0.95604 0.90603 0.75075 0.13435 0.08208 0.23108 0.50750 0.17920 0.51367 0.21571 0.50822 0.20720 0.49065 0.15336 6.0215 0.2075 0.0014 6.0250 -86.7886 -79.5038 -80.7021 -10.0456 -0.0122 0.0017 -4.4571 2.8277 1.6294 -10.0456 -0.0122 0.0017 81.6011 58.1258 0.0048 -20.3175 11.9849 0.0267 -22.7524 12.6297 0.0038 0.0052 -2471.2827 -988.7027 -80.4949 56.5569 -0.1860 69.2387 -0.0112 0.0422 -0.0160 -649.0411 -418.1069 -198.3807 0.0244 0.0044 48.7642 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.5467999999999 AuxInfo=1/0/N:13,11,9,10,7,8,12,1,5,4,6,2,3/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,12.1,13.1/rA:17ClO1O1NN2NC3C3C3C3C3C3C3HHHH/rB:;;;s4;s2s3;;s5s7;s7;s6s9;s8;s1s4s7;s10s11;s9;s11;s13;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 7.200187 0.000000 5.830219 2.280776 0.000000 2.767712 6.897369 6.399615 0.000000 4.008847 6.368346 6.344830 1.392371 0.000000 5.979311 1.292157 1.292419 5.963435 5.645622 0.000000 2.905095 4.769151 4.172094 2.237756 2.356195 3.751373 0.000000 4.023571 4.990248 5.036898 2.167100 1.382250 4.274474 1.457069 0.000000 3.587313 3.630141 2.755925 3.644496 3.685243 2.471213 1.418339 2.506252 0.000000 4.959372 2.377511 2.382727 4.542736 4.164601 1.481253 2.391797 2.793692 1.397917 0.000000 5.335669 4.159813 4.835648 3.570990 2.521080 3.789518 2.503124 1.428344 2.915198 2.455828 0.000000 1.777043 6.149882 5.297992 1.373060 2.323172 5.068395 1.414133 2.263521 2.613619 3.780440 3.625436 0.000000 5.703479 2.767573 3.672089 4.539034 3.738288 2.505967 2.823267 2.420861 2.500830 1.439584 1.392280 4.196450 0.000000 3.420051 3.962430 2.417591 4.259873 4.569956 2.679146 2.214097 3.514977 1.092925 2.168562 4.007492 3.011575 3.484959 0.000000 6.214556 4.829082 5.809179 4.105559 2.822740 4.679544 3.494850 2.191436 4.008491 3.459914 1.093342 4.453208 2.175171 5.100834 0.000000 6.783666 2.394028 3.961363 5.582627 4.675022 2.675932 3.913903 3.429928 3.459982 2.179237 2.174073 5.288651 1.092551 4.344540 2.538605 0.000000 3.019599 7.917358 7.365682 1.020089 2.083612 6.973161 3.231525 3.132194 4.619323 5.560558 4.495302 2.147962 5.534278 5.149321 4.905279 6.561782 0.000000 1.2674298 0.4421170 0.3277783 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= 145 145 145 145 145 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 4095 NPrTT= 21194 LenC2= 3714 LenP2D= 13034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.42D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1042.67694518400 -1042.62847274367 0.048472440332 -1042.91965876492 -0.291186021255 -1042.84080402701 0.078854737919 -1042.93862831064 -0.097824283636 -1042.97053666850 -0.031908357859 -1042.97433252991 -0.003795861405 -1042.97492821823 -0.000595688321 -1042.97497387671 -0.000045658482 -1042.97497668730 -0.000002810588 -1042.97488979623 0.000086891063 -1042.97488955127 0.000000244967 -1042.97488979216 -0.000000240896 -1042.97488982822 -0.000000036061 -1042.97489001053 -0.000000182311 -1042.97489001519 -0.000000004654 -1042.97489001561 -0.000000000422 -1042.97489001567 -0.000000000063 -1042.97489001568 -0.000000000011 -1042.97489002 19 1.040217047053e+03 -4.119392468284e+03 1.203982189802e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255018. IVT= 84284 IEndB= 84284 NGot= 939524096 MDV= 881857267 LenX= 881857267 LenY= 881835510 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.36902210e+00 8.16370573e-02 5.57757763e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 0.007680514 -0.045829664 0.000004418 -0.038707294 0.039027709 -0.000037891 -0.002804013 -0.055409299 0.000016642 0.023046923 -0.008379221 0.000002144 0.020653267 0.039117195 -0.000008264 0.002604006 0.003665974 0.000034440 -0.021284167 -0.019634719 0.000066984 -0.007082357 -0.006873240 0.000011434 -0.026144742 0.029869522 0.000003342 0.024579654 -0.002169578 -0.000066991 -0.024668475 -0.021643874 0.000004007 0.033525056 0.028679162 -0.000052431 0.010626477 0.026906741 0.000019877 -0.004108064 -0.005705552 0.000002153 0.001347348 0.006093751 -0.000001262 -0.006712617 -0.005455119 0.000001603 0.007448485 -0.002259788 -0.000000205 0.055409299 0.018808515 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1042.99990952907 -1042.99994409854 -0.000034569465 -1042.99992761768 0.000016480858 -1042.99994501161 -0.000017393933 -1042.99994729965 -0.000002288032 -1042.99994747465 -0.000000175001 -1042.99994752131 -0.000000046665 -1042.99994752519 -0.000000003882 -1042.99994752552 -0.000000000323 -1042.99994752554 -0.000000000027 -1042.99994752556 -0.000000000015 -1042.99994753 11 1.039222613006e+03 -4.078613682597e+03 1.184288084406e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255018. IVT= 84284 IEndB= 84284 NGot= 939524096 MDV= 881857267 LenX= 881857267 LenY= 881835510 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= 10731 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 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 -100.762037 -18.801998 -18.800905 -14.212888 -14.125300 -14.061343 -10.033579 -9.984135 -9.971114 -9.961136 -9.957229 -9.943866 -9.943314 -9.240654 -7.067093 -7.052130 -7.052026 -1.110825 -1.009034 -0.955226 -0.849542 -0.829433 -0.782182 -0.750088 -0.724220 -0.674544 -0.618024 -0.573382 -0.557944 -0.522198 -0.496537 -0.482181 -0.470736 -0.455277 -0.444539 -0.437183 -0.429604 -0.422417 -0.393764 -0.355281 -0.352356 -0.342706 -0.327106 -0.288710 -0.275611 -0.270920 -0.266927 -0.258981 -0.239776 -0.224171 -0.141929 -0.101678 -0.057655 -0.036072 -0.032913 0.024888 0.052499 0.082055 0.091241 0.107067 0.122527 0.127321 0.138020 0.163236 0.176405 0.182373 0.187457 0.206341 0.232970 0.233087 0.265171 0.274380 0.275312 0.278778 0.306833 0.308522 0.324219 0.348510 0.349135 0.364872 0.369992 0.379754 0.382408 0.398058 0.398287 0.400335 0.411203 0.449414 0.460330 0.479126 0.502450 0.503920 0.526319 0.536926 0.537443 0.557939 0.574275 0.574350 0.607036 0.637837 0.656247 0.659439 0.663834 0.667766 0.677006 0.708729 0.733684 0.741887 0.772720 0.797290 0.821914 0.860300 0.883472 0.917532 0.938680 0.983782 1.011467 1.022583 1.080262 1.095081 1.116031 1.190582 1.275482 1.293192 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-0.00083 -0.00698 -0.00699 0.00022 -0.00261 -0.00510 0.00381 0.00160 0.00024 0.00029 0.00005 0.00006 0.00000 0.00034 -0.00049 -0.00012 -0.00118 0.00068 0.00031 0.00024 0.00008 0.00008 0.00028 0.00154 -0.00041 0.00000 -0.00023 -0.00203 0.00891 0.00048 0.00396 0.00043 -0.00187 -0.01244 0.00772 0.02627 -0.02662 0.05754 0.02342 0.07100 0.03134 -0.03214 -0.00002 -0.09003 0.00000 -0.07952 -0.03738 0.03071 0.02079 0.00000 0.05520 0.00000 -0.01181 0.00000 -0.11767 -0.00001 -0.00001 0.02462 -0.00904 0.00000 -0.00002 0.00000 -0.28819 0.00000 -0.00003 1.78876 0.16233 -0.00015 0.20183 -0.68406 -0.12212 -0.46433 0.48717 0.33335 0.45386 -0.34431 -0.28422 0.44490 0.00556 0.66227 0.00702 0.60441 -0.00060 0.13720 0.00001 0.04972 0.06561 -0.00001 0.00254 -0.15712 -0.00001 -0.02140 -0.25215 -0.00099 -0.15784 -0.00303 0.23354 -0.10548 -0.00001 0.52089 0.00005 -0.11089 -0.53113 -0.00031 -0.75329 0.17394 -0.05900 -0.00253 0.23429 -0.47780 0.30357 -0.00014 0.17896 -0.08009 0.00009 0.32947 -0.00065 0.25822 1.69440 2.70852 -0.90331 0.29295 -0.21621 -0.08433 0.10891 0.15374 0.44472 -0.05578 0.91405 -0.09659 -0.47080 0.08293 0.57463 0.21938 -0.57287 0.11636 -0.45634 0.10170 -0.07049 0.00000 0.00733 0.05136 -0.10741 -0.00614 0.05215 0.00030 -0.03497 -0.00718 0.02174 -0.00939 -0.01600 0.02013 -0.03865 -0.00072 0.00638 -0.02300 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74385 1.22398 0.97522 1.00889 1.10446 0.89898 1.80141 1.78249 1.80303 0.22700 0.22857 0.22726 0.91090 0.66894 0.92719 0.90435 0.56378 0.94929 1.13276 0.85882 0.99140 0.93030 1.10162 1.14539 1.03836 0.30625 0.33066 0.37206 1.13276 0.85883 0.99099 0.92908 1.36444 0.87730 1.04516 0.45045 0.18746 0.37340 1.15929 0.83102 0.84859 0.69548 1.02188 0.93317 1.11122 0.18745 0.10608 0.41298 1.16010 0.82992 0.91344 0.83279 0.93712 0.92753 0.93896 0.08455 0.11669 0.30086 1.15966 0.83046 0.89366 0.65134 0.99748 0.94915 0.96204 0.16205 0.06422 0.31395 1.17425 0.81396 0.75105 0.38899 0.91358 0.89916 0.83625 -0.23396 -0.21948 0.23438 1.17435 0.81390 0.76962 0.39218 0.87618 0.90989 0.81063 0.00848 0.00960 0.22288 1.17435 0.81399 0.75210 0.59268 0.90612 0.97251 0.74083 0.15310 0.18219 0.19891 1.17439 0.81402 0.76851 0.35863 0.79225 0.92993 0.84971 -0.09013 -0.23595 0.23062 1.17436 0.81412 0.75304 0.54546 0.90768 0.95140 0.75968 -0.00554 0.13471 0.22689 1.17434 0.81409 0.73904 0.67281 0.89509 0.76847 0.89503 0.10708 -0.03248 0.23849 1.17438 0.81410 0.75469 0.55532 0.95884 0.90227 0.75323 0.13042 0.08690 0.22668 0.50305 0.19146 0.51004 0.22732 0.50586 0.20546 0.48518 0.15616 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O N N N C C C C C C C H H H H 0.050384 -0.207628 -0.209875 -0.307145 -0.041950 0.015980 0.441820 0.012291 -0.486776 0.408019 -0.261793 -0.271972 -0.356830 0.305492 0.262636 0.288686 0.358660 0.00000 2.30410749e+00 1.75754145e-01 -3.23546906e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8565 0.4467 -0.0008 5.8735 -85.6340 -80.6653 -81.4175 -9.0889 0.0028 0.0011 -3.0617 1.9069 1.1548 -9.0889 0.0028 0.0011 86.2696 59.4715 -0.0077 -23.2913 16.3669 -0.0171 -24.4584 13.9061 -0.0050 -0.0026 -2609.0044 -1033.8111 -81.7190 85.3238 0.1067 87.6135 0.0244 0.0716 0.0237 -686.7029 -448.7341 -205.4608 0.0224 0.0344 55.2237 0 -1042.9999475 7.542E-9 1.781E-4 -2.2763026,1.4177612,0.8585414,-6.7573937,0.0021067,0.0008485 C01 [X(C7H4Cl1N3O2)] 2.3041075 0.1757541 -0.0003235 @ 0.000016908 -0.000274533 0.000000468 -0.000199141 0.000231905 -0.000022282 0.000011774 -0.000254343 -0.000023094 0.000263591 -0.000392175 -0.000000973 0.000024930 0.000548619 0.000001247 -0.000116765 -0.000110746 0.000065672 -0.000188645 -0.000158010 0.000002541 -0.000009827 -0.000097850 -0.000000999 -0.000182880 0.000348616 -0.000002359 0.000288225 0.000071185 -0.000017966 -0.000445813 -0.000247567 0.000001051 0.000275964 0.000181672 0.000000097 0.000320629 0.000136393 -0.000003160 -0.000044608 -0.000061959 -0.000000392 -0.000003300 0.000064947 0.000000190 -0.000084230 -0.000018131 0.000000314 0.000073189 0.000031975 -0.000000355 193.5467999999999 AuxInfo=1/0/N:13,11,9,10,7,8,12,1,5,4,6,2,3/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,12.1,13.1/rA:17ClO1O1NN2NC3C3C3C3C3C3C3HHHH/rB:;;;s4;s2s3;;s5s7;s7;s6s9;s8;s1s4s7;s10s11;s9;s11;s13;s4;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000078534 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H4ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 193.5467999999999 0 1 AuxInfo=1/0/N:13,11,9,10,7,8,12,1,5,4,6,2,3/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,12.1,13.1/rA:17ClO1O1NN2NC3C3C3C3C3C3C3HHHH/rB:;;;s4;s2s3;;s5s7;s7;s6s9;s8;s1s4s7;s10s11;s9;s11;s13;s4;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1066.inp" -scrdir="/scratch/" chk=000078534-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 000078534 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 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 (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| 0.000544 0.000181 0.001963 0.000841 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.961020e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 812.1030393266 146 340 146 50 50 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.5467999999999 AuxInfo=1/0/N:13,11,9,10,7,8,12,1,5,4,6,2,3/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,12.1,13.1/rA:17ClO1O1NN2NC3C3C3C3C3C3C3HHHH/rB:;;;s4;s2s3;;s5s7;s7;s6s9;s8;s1s4s7;s10s11;s9;s11;s13;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 7.200187 0.000000 5.830218 2.280776 0.000000 2.767712 6.897369 6.399615 0.000000 4.008847 6.368347 6.344830 1.392370 0.000000 5.979311 1.292158 1.292419 5.963436 5.645622 0.000000 2.905095 4.769152 4.172094 2.237756 2.356195 3.751373 0.000000 4.023571 4.990248 5.036897 2.167100 1.382250 4.274475 1.457069 0.000000 3.587313 3.630142 2.755924 3.644496 3.685243 2.471213 1.418339 2.506252 0.000000 4.959372 2.377511 2.382726 4.542736 4.164601 1.481253 2.391798 2.793692 1.397917 0.000000 5.335669 4.159813 4.835648 3.570989 2.521080 3.789518 2.503125 1.428344 2.915199 2.455828 0.000000 1.777043 6.149883 5.297992 1.373060 2.323171 5.068396 1.414133 2.263521 2.613619 3.780440 3.625435 0.000000 5.703479 2.767573 3.672089 4.539034 3.738288 2.505968 2.823267 2.420861 2.500830 1.439584 1.392280 4.196450 0.000000 3.420050 3.962430 2.417590 4.259874 4.569956 2.679146 2.214097 3.514977 1.092925 2.168562 4.007492 3.011576 3.484959 0.000000 6.214556 4.829082 5.809179 4.105559 2.822740 4.679544 3.494851 2.191436 4.008492 3.459915 1.093342 4.453208 2.175171 5.100834 0.000000 6.783666 2.394029 3.961363 5.582627 4.675022 2.675933 3.913903 3.429929 3.459982 2.179238 2.174073 5.288651 1.092552 4.344540 2.538605 0.000000 3.019599 7.917358 7.365681 1.020088 2.083611 6.973161 3.231524 3.132194 4.619323 5.560557 4.495301 2.147962 5.534277 5.149321 4.905279 6.561782 0.000000 C7H4ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.5467999999999 AuxInfo=1/0/N:13,11,9,10,7,8,12,1,5,4,6,2,3/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,12.1,13.1/rA:17ClO1O1NN2NC3C3C3C3C3C3C3HHHH/rB:;;;s4;s2s3;;s5s7;s7;s6s9;s8;s1s4s7;s10s11;s9;s11;s13;s4;/rC:;;;;;;;;;;;;;;;;; 1.2674298 0.4421170 0.3277783 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= 4095 NPrTT= 21194 LenC2= 3714 LenP2D= 13034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.42D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1042.68734072541 -1042.37811568134 0.309225044071 -1042.53702914735 -0.158913466010 -1040.84149224924 1.695536898106 -1042.83363043539 -1.992138186147 -1042.84605541860 -0.012424983212 -1042.96662089087 -0.120565472272 -1042.97245539626 -0.005834505385 -1042.99759898264 -0.025143586383 -1042.99964125751 -0.002042274870 -1042.99981595359 -0.000174696074 -1042.99983346427 -0.000017510686 -1042.99983432997 -0.000000865693 -1042.99992541288 -0.000091082911 -1042.99992490190 0.000000510977 -1042.99992538339 -0.000000481490 -1042.99992524510 0.000000138290 -1042.99992563730 -0.000000392202 -1042.99992567606 -0.000000038760 -1042.99992567778 -0.000000001720 -1042.99992567782 -0.000000000035 -1042.99992567783 -0.000000000015 -1042.99992568 22 1.039222617664e+03 -4.078613799200e+03 1.184288216531e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255254. IVT= 84520 IEndB= 84520 NGot= 402653184 MDV= 344986119 LenX= 344986119 LenY= 344964362 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= 10731 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59176080. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 8.89D-15 1.85D-09 XBig12= 7.31D+02 1.70D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 8.89D-15 1.85D-09 XBig12= 3.51D+02 4.49D+00. 51 vectors produced by pass 2 Test12= 8.89D-15 1.85D-09 XBig12= 1.71D+00 2.84D-01. 51 vectors produced by pass 3 Test12= 8.89D-15 1.85D-09 XBig12= 3.09D-03 6.00D-03. 50 vectors produced by pass 4 Test12= 8.89D-15 1.85D-09 XBig12= 8.75D-07 1.08D-04. 21 vectors produced by pass 5 Test12= 8.89D-15 1.85D-09 XBig12= 1.21D-10 1.72D-06. 2 vectors produced by pass 6 Test12= 8.89D-15 1.85D-09 XBig12= 2.23D-14 2.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 277 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.369 3.267 132.715 -0.008 0.007 42.498 427.317 22.796 353.734 -0.018 0.024 62.197 (Enter /mnt/data/applications/G09/g09/l716.exe) PT554.200S 2017-06-13T09:46:36.000+02:00 -100.76204 -18.80199 -18.80090 -14.21288 -14.12529 -14.06135 -10.03358 -9.98413 -9.97112 -9.96114 -9.95723 -9.94387 -9.94331 -9.24065 -7.06709 -7.05213 -7.05203 -1.11082 -1.00903 -0.95522 -0.84954 -0.82944 -0.78218 -0.75009 -0.72422 -0.67454 -0.61802 -0.57338 -0.55795 -0.52220 -0.49654 -0.48218 -0.47073 -0.45527 -0.44454 -0.43718 -0.42960 -0.42242 -0.39376 -0.35528 -0.35236 -0.34271 -0.32709 -0.28871 -0.27561 -0.27092 -0.26692 -0.25898 -0.23977 -0.22417 -0.14193 -0.10168 -0.05765 -0.03607 -0.03291 0.02490 0.05250 0.08205 0.09125 0.10707 0.12252 0.12733 0.13802 0.16323 0.17640 0.18239 0.18750 0.20634 0.23299 0.23309 0.26518 0.27438 0.27534 0.27876 0.30681 0.30853 0.32421 0.34852 0.34912 0.36487 0.36999 0.37973 0.38240 0.39806 0.39827 0.40032 0.41118 0.44941 0.46031 0.47914 0.50243 0.50393 0.52633 0.53692 0.53742 0.55793 0.57427 0.57435 0.60703 0.63785 0.65631 0.65944 0.66382 0.66778 0.67701 0.70871 0.73369 0.74190 0.77272 0.79729 0.82192 0.86031 0.88348 0.91754 0.93871 0.98376 1.01146 1.02259 1.08024 1.09505 1.11604 1.19061 1.27545 1.29321 1.36879 1.40127 1.44968 1.54584 1.75136 5.82720 5.84194 5.85494 8.82585 22.21296 22.46819 22.53374 22.56143 22.63073 22.68089 22.73793 31.33957 31.36847 31.49600 41.44643 41.55676 217.74141 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O N N N C C C C C C C H H H H 0.050349 -0.207647 -0.209871 -0.307143 -0.041975 0.015980 0.441738 0.012272 -0.486874 0.408163 -0.261819 -0.271898 -0.356755 0.305536 0.262644 0.288639 0.358659 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O N N N C C C C C C C 0.050349 -0.207647 -0.209871 0.051517 -0.041975 0.015980 0.441738 0.012272 -0.181338 0.408163 0.000825 -0.271898 -0.068116 0.00000 -2.23669749e+00 5.80392134e-01 3.23996595e-04 1.85369132e+02 3.26682596e+00 1.32714950e+02 -7.84507381e-03 6.85249202e-03 4.24982027e+01 -8.7510 -6.6057 -0.0027 -0.0016 -0.0015 1.4256 54.9701 103.7015 121.6064 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 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 54.9578 103.7015 121.6061 138.6823 232.0686 274.7198 324.5897 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