Gaussian 09 GINC-KIMIK2028 CBGUSER 000039851 EM64L-G09RevD.01 7-May-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 236.43939999999992 0 1 AuxInfo=1/0/N:10,12,8,11,9,7,13,3,2,1,6,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:15ClClClOO1NC3C3C3C3C3C3C3HH/rB:;;;;;s6;s4s7;s1s7;s8;s2s9;s3s10s11;s4s5s6;s10;s6;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32017.inp" -scrdir="/scratch/" chk=000039851.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 000039851 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 16 16 14 12 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 0 0 2 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 6 6 6 7 7 8 9 10 10 11 9 11 12 8 13 13 7 13 15 8 9 10 11 12 14 12 1.7231 1.7401 1.7325 1.3863 1.4068 1.2248 1.3696 1.3855 1.0124 1.3783 1.3763 1.378 1.3969 1.3989 1.0848 1.4103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 13 6 6 8 4 4 7 1 1 7 8 8 12 2 2 9 3 3 10 4 4 5 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 15 15 8 9 9 7 10 10 7 11 11 12 14 14 9 12 12 10 11 11 5 6 6 102.5852 107.6171 125.581 126.8019 106.4667 130.5616 122.9718 112.5437 126.0939 121.3624 119.8076 123.5304 116.6621 117.2757 120.7313 121.9931 119.5225 119.6547 120.8229 116.9224 122.1723 120.9052 122.8772 110.7873 126.3356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 8 8 13 13 15 15 7 7 15 15 6 6 9 9 6 6 8 8 4 4 7 7 1 1 7 7 8 8 14 14 2 2 9 9 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 8 8 13 13 7 7 7 7 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 7 10 5 6 8 9 8 9 4 5 4 5 4 10 4 10 1 11 1 11 12 14 12 14 2 12 2 12 3 11 3 11 3 10 3 10 0.003 179.9937 -179.9892 -0.0062 -0.0051 -179.9944 179.987 -0.0022 0.0073 179.9896 -179.9847 -0.0024 0.0013 -179.99 179.9915 0.0003 -0.0323 179.9829 179.98 -0.0048 -179.9765 0.0113 0.0136 -179.9987 0.0223 -179.989 -179.9936 -0.0049 -179.9853 -0.023 0.0272 179.9895 -0.0319 -179.9922 179.9795 0.0192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87 100 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 15 15 15 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= 4465 NPrTT= 22012 LenC2= 3878 LenP2D= 12886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.54D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01788 0.01850 0.01997 0.02012 0.02054 0.02059 0.02196 0.02203 0.02250 0.02264 0.02297 0.02315 0.15271 0.16016 0.17082 0.23680 0.24170 0.25000 0.25000 0.25000 0.25094 0.25188 0.27695 0.30403 0.32171 0.32808 0.35460 0.39442 0.40737 0.43032 0.43592 0.45550 0.45874 0.46982 0.48411 0.49315 0.49627 0.53349 0.92707 RFO step: Lambda=-1.45978259D-05. 1 2 3 0.00137156 0.00000140 0.00000000 0.00000107 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.40950 3.40319 3.41505 2.66671 2.75878 2.33142 2.64820 2.65911 1.92503 2.67880 2.64532 2.63390 2.68184 2.67542 2.06241 2.68246 1.87368 1.94102 2.20558 2.13659 1.85859 2.32334 2.10125 1.90891 2.23133 2.14295 2.07522 2.14195 2.06601 2.03145 2.13379 2.11795 2.08413 2.10663 2.09242 2.05284 2.09806 2.13229 2.16387 1.84257 2.27675 0.00002 -3.14158 -3.14154 -0.00004 -0.00003 3.14158 3.14157 0.00000 0.00004 3.14154 -3.14156 -0.00006 0.00000 -3.14159 3.14158 -0.00001 0.00003 -3.14159 -3.14155 0.00002 3.14158 0.00001 -0.00002 -3.14159 -0.00005 3.14155 3.14156 -0.00002 3.14159 0.00003 -0.00002 -3.14159 0.00004 -3.14158 -3.14157 -0.00001 -0.00006 -0.00103 -0.00009 -0.00093 0.00170 -0.00083 -0.00052 -0.00102 -0.00007 -0.00033 -0.00042 0.00003 -0.00021 0.00002 -0.00010 -0.00018 -0.00043 0.00021 -0.00025 0.00004 0.00016 -0.00020 0.00004 0.00025 0.00000 -0.00025 -0.00037 -0.00001 0.00039 0.00013 -0.00015 0.00002 0.00007 0.00027 -0.00034 -0.00035 0.00032 0.00004 -0.00007 -0.00019 0.00026 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00282 0.00109 0.00267 -0.00042 0.00262 -0.00075 -0.00111 -0.00063 -0.00002 0.00045 -0.00090 -0.00017 -0.00048 -0.00029 -0.00026 -0.00142 -0.00042 0.00083 0.00036 -0.00119 0.00009 0.00083 -0.00092 0.00014 -0.00031 0.00017 -0.00110 -0.00012 0.00122 -0.00047 0.00074 -0.00027 0.00023 0.00064 -0.00087 -0.00038 -0.00050 0.00088 -0.00048 -0.00064 0.00112 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00082 -0.00361 -0.00101 -0.00176 0.00358 -0.00060 -0.00064 -0.00178 -0.00005 -0.00062 -0.00032 0.00026 -0.00019 0.00038 -0.00008 0.00049 -0.00114 0.00033 -0.00141 0.00108 0.00011 -0.00068 0.00056 0.00090 0.00028 -0.00118 -0.00090 -0.00003 0.00093 0.00081 -0.00112 0.00032 0.00010 0.00108 -0.00118 -0.00145 0.00139 0.00006 -0.00046 -0.00020 0.00066 -0.00008 -0.00006 -0.00016 0.00013 0.00009 0.00005 0.00007 0.00003 -0.00014 0.00018 -0.00012 0.00020 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00005 -0.00004 0.00000 -0.00002 0.00002 0.00000 0.00005 0.00004 0.00004 0.00003 -0.00001 -0.00003 0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00200 -0.00252 0.00166 -0.00218 0.00620 -0.00135 -0.00175 -0.00241 -0.00007 -0.00017 -0.00121 0.00008 -0.00067 0.00010 -0.00034 -0.00093 -0.00156 0.00116 -0.00104 -0.00012 0.00020 0.00015 -0.00036 0.00103 -0.00002 -0.00101 -0.00200 -0.00014 0.00214 0.00033 -0.00038 0.00005 0.00033 0.00172 -0.00205 -0.00183 0.00090 0.00094 -0.00094 -0.00083 0.00178 -0.00008 -0.00005 -0.00014 0.00012 0.00008 0.00003 0.00007 0.00003 -0.00012 0.00017 -0.00012 0.00017 0.00000 -0.00003 0.00004 0.00001 0.00001 0.00001 -0.00004 -0.00004 -0.00001 -0.00003 0.00002 0.00000 0.00003 0.00003 0.00003 0.00003 0.00000 -0.00004 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00001 3.41151 3.40067 3.41672 2.66453 2.76498 2.33007 2.64646 2.65670 1.92496 2.67863 2.64411 2.63398 2.68118 2.67552 2.06207 2.68153 1.87212 1.94218 2.20453 2.13647 1.85880 2.32349 2.10090 1.90995 2.23130 2.14194 2.07322 2.14181 2.06816 2.03178 2.13340 2.11800 2.08446 2.10835 2.09037 2.05101 2.09895 2.13322 2.16293 1.84173 2.27853 -0.00005 3.14156 3.14150 0.00008 0.00005 -3.14157 -3.14154 0.00002 -0.00008 -3.14148 3.14151 0.00011 0.00000 3.14157 -3.14157 0.00001 0.00003 -3.14157 -3.14159 -0.00001 3.14157 -0.00002 0.00000 -3.14159 -0.00002 3.14158 3.14159 0.00001 3.14159 -0.00001 -0.00001 3.14158 0.00001 -3.14158 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001695 0.000333 0.005510 0.001372 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.322358e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 4 5 6 6 6 7 7 8 9 10 10 11 9 11 12 8 13 13 7 13 15 8 9 10 11 12 14 12 1.8042 1.8009 1.8072 1.4112 1.4599 1.2337 1.4014 1.4071 1.0187 1.4176 1.3998 1.3938 1.4192 1.4158 1.0914 1.4195 -DE/DX = -0.0001|-DE/DX = -0.001|-DE/DX = -0.0001|-DE/DX = -0.0009|-DE/DX = 0.0017|-DE/DX = -0.0008|-DE/DX = -0.0005|-DE/DX = -0.001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002 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 8 7 7 13 6 6 8 4 4 7 1 1 7 8 8 12 2 2 9 3 3 10 4 4 5 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 15 15 8 9 9 7 10 10 7 11 11 12 14 14 9 12 12 10 11 11 5 6 6 107.3541 111.2123 126.3702 122.4175 106.4896 133.1175 120.3929 109.3727 127.8455 122.7818 118.9014 122.7248 118.3738 116.3936 122.2569 121.3495 119.4121 120.701 119.8869 117.6191 120.2098 122.1711 123.9806 105.5713 130.4481 -DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003 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 13 13 8 8 13 13 15 15 7 7 15 15 6 6 9 9 6 6 8 8 4 4 7 7 1 1 7 7 8 8 14 14 2 2 9 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 8 8 13 13 7 7 7 7 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 7 10 5 6 8 9 8 9 4 5 4 5 4 10 4 10 1 11 1 11 12 14 12 14 2 12 2 12 3 11 3 11 3 10 3 0.0014 180.0009 180.0028 -0.0022 -0.0015 -180.0006 -180.0011 -0.0001 0.0023 -180.0031 180.0019 -0.0035 0.0 180.0004 -180.0008 -0.0004 0.0015 -179.9996 -179.9975 0.0014 179.9994 0.0007 -0.0011 -179.9998 -0.0031 179.9978 179.998 -0.001 179.9998 0.0015 -0.0014 180.0002 0.0022 -179.9995 -179.9988 -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 0 236.43939999999992 AuxInfo=1/0/N:10,12,8,11,9,7,13,3,2,1,6,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:15ClClClOO1NC3C3C3C3C3C3C3HH/rB:;;;;;s6;s4s7;s1s7;s8;s2s9;s3s10s11;s4s5s6;s10;s6;/rC:;;;;;;;;;;;;;;; 0.000000 3.207105 0.000000 5.504454 3.194128 0.000000 4.965183 5.870349 5.138519 0.000000 5.464654 7.382769 7.308116 2.312906 0.000000 3.156323 5.205409 5.806753 2.298262 2.330336 0.000000 2.687154 3.972198 4.469194 2.299288 3.410608 1.369595 0.000000 3.990972 4.494737 3.948824 1.386315 3.362485 2.201294 1.378306 0.000000 1.723070 2.715683 4.049923 3.605353 4.731597 2.494278 1.376293 2.420465 0.000000 4.566443 4.036845 2.674500 2.464051 4.671423 3.517001 2.403243 1.377997 2.844582 0.000000 2.753077 1.740111 2.755483 4.130913 5.736912 3.689516 2.360283 2.754772 1.396907 2.443865 0.000000 4.054909 2.728657 1.732491 3.691575 5.712321 4.081468 2.737194 2.371161 2.441180 1.398851 1.410349 0.000000 4.510350 6.186149 6.126070 1.406760 1.224750 1.385495 2.223511 2.179613 3.577933 3.529251 4.521470 4.502262 0.000000 5.650647 4.906123 2.827899 2.755437 5.068147 4.344521 3.386783 2.145558 3.929238 1.084794 3.437519 2.177503 4.056253 0.000000 2.928979 5.526775 6.577573 3.274926 2.723325 1.012364 2.124661 3.181339 2.862238 4.449347 4.211126 4.846126 2.150572 5.326305 0.000000 0.8369424 0.4172114 0.2784203 -14.09091 -10.07940 -10.00692 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10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 0.74383 1.22402 0.97482 1.00918 1.09473 0.91792 1.80370 1.78186 1.80273 0.22662 0.22845 0.22727 0.94256 0.66420 0.92390 0.92412 0.49800 0.94738 0.74383 1.22401 0.97479 1.00945 1.09481 0.91796 1.78589 1.79984 1.80239 0.22821 0.22698 0.22744 0.71459 0.89349 0.91802 0.58309 0.83444 0.95126 0.74383 1.22402 0.97466 1.00957 1.09362 0.91998 1.79006 1.79577 1.80253 0.22773 0.22738 0.22745 0.76895 0.84092 0.91953 0.65698 0.76980 0.95516 1.13243 0.85913 0.96488 0.89511 1.01325 1.14600 1.26584 0.15172 0.30277 0.45017 1.13250 0.85919 0.97905 0.82848 1.04591 1.29474 1.05289 0.19015 0.42053 0.36846 1.15902 0.83117 0.82443 0.71759 0.97473 1.00383 1.18813 0.08202 0.20677 0.45696 1.17415 0.81397 0.76290 0.19409 0.87358 0.92773 0.87325 -0.16702 -0.09031 0.19049 1.17422 0.81392 0.77076 0.26987 0.81409 0.92981 0.88089 -0.08461 0.00572 0.19582 1.17418 0.81398 0.72744 0.67382 0.94297 0.80568 0.90101 0.01661 -0.04744 0.24960 1.17426 0.81407 0.74675 0.53165 0.89554 0.96509 0.80085 0.01210 0.19396 0.21489 1.17430 0.81393 0.73482 0.66548 0.82395 0.90629 0.87666 -0.05340 -0.08461 0.23808 1.17430 0.81398 0.73956 0.63854 0.85443 0.88599 0.86787 0.01284 -0.09138 0.24921 1.17438 0.81417 0.79394 0.13952 0.88648 0.80724 0.82270 0.06710 0.21593 0.15115 0.50849 0.19941 0.47870 0.15801 1.6117 1.5320 -0.0003 2.2236 -114.7150 -87.7043 -93.4885 -6.8150 0.0004 0.0019 -16.0791 10.9317 5.1474 -6.8150 0.0004 0.0019 -64.3222 -36.6200 0.0053 -55.8658 5.5725 -0.0058 -52.3305 -13.4379 0.0004 -0.0008 -3318.8242 -1363.7213 -95.1431 -13.4507 0.0220 -16.3300 0.0046 -0.0082 0.0001 -713.2185 -503.4592 -263.5552 0.0171 -0.0152 8.7344 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.43939999999992 AuxInfo=1/0/N:10,12,8,11,9,7,13,3,2,1,6,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:15ClClClOO1NC3C3C3C3C3C3C3HH/rB:;;;;;s6;s4s7;s1s7;s8;s2s9;s3s10s11;s4s5s6;s10;s6;/rC:;;;;;;;;;;;;;;; 0.000000 3.279336 0.000000 5.631084 3.248292 0.000000 5.054396 5.986192 5.283169 0.000000 5.651066 7.603931 7.539746 2.380480 0.000000 3.277276 5.353920 5.964222 2.283459 2.398893 0.000000 2.766969 4.081214 4.598877 2.308239 3.522823 1.401369 0.000000 4.097188 4.592415 4.046737 1.411162 3.496206 2.258545 1.417559 0.000000 1.804232 2.787018 4.124717 3.629515 4.875071 2.570025 1.399844 2.444774 0.000000 4.684071 4.136502 2.764507 2.519433 4.815660 3.596224 2.468136 1.393798 2.880657 0.000000 2.835092 1.800891 2.803988 4.187040 5.904987 3.788647 2.421112 2.791567 1.419171 2.481830 0.000000 4.144423 2.805087 1.807168 3.744673 5.862840 4.162345 2.791728 2.387778 2.456955 1.415772 1.419495 0.000000 4.662396 6.390919 6.356985 1.459884 1.233734 1.407141 2.317512 2.313356 3.696916 3.676934 4.676105 4.649726 0.000000 5.775392 4.996590 2.899635 2.848521 5.228758 4.436561 3.464190 2.181176 3.972034 1.091381 3.472239 2.191637 4.221711 0.000000 3.076169 5.702771 6.753350 3.261203 2.754767 1.018680 2.166706 3.247732 2.969086 4.542832 4.337616 4.947928 2.134159 5.428773 0.000000 0.8054665 0.3928816 0.2640743 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= 150 150 150 150 150 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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= 4465 NPrTT= 22012 LenC2= 3850 LenP2D= 12725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.08D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 150 150 150 150 150 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1852.25066402217 -1852.11555820546 0.135105816709 -1852.37848579146 -0.262927586003 -1852.34159797927 0.036887812195 -1852.45613901663 -0.114541037365 -1852.47215970372 -0.016020687093 -1852.47342424595 -0.001264542231 -1852.47355062939 -0.000126383433 -1852.47356436947 -0.000013740083 -1852.47356592875 -0.000001559279 -1852.47373903993 -0.000173111179 -1852.47373923634 -0.000000196417 -1852.47373899309 0.000000243250 -1852.47373932224 -0.000000329145 -1852.47373933106 -0.000000008817 -1852.47373933166 -0.000000000606 -1852.47373933169 -0.000000000031 -1852.47373933168 0.000000000010 -1852.47373933168 0.000000000000 -1852.47373933 19 1.847634902632e+03 -6.516568327771e+03 1.749502816667e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000769. IVT= 95368 IEndB= 95368 NGot= 939524096 MDV= 860533088 LenX= 860533088 LenY= 860507683 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.34092725e-01 6.02724506e-01 -1.07808438e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 17 17 8 8 7 6 6 6 6 6 6 6 1 1 0.000287240 0.037498368 0.000002621 0.026939659 0.013634194 -0.000000925 0.030228611 -0.017466052 0.000007770 0.006828935 0.000560798 -0.000018629 -0.026805947 -0.001840922 -0.000009512 0.000830267 0.001874042 -0.000017346 0.002887477 0.019228864 0.000013031 0.029632426 -0.033067675 0.000000513 0.005965766 -0.022894616 -0.000013354 -0.002879455 -0.010726686 0.000023016 0.000794690 -0.010604351 0.000026398 -0.018968589 0.010090858 -0.000049704 -0.049239448 0.016925105 0.000040990 0.001438600 -0.005037343 -0.000001227 -0.007940232 0.001825416 -0.000003642 0.049239448 0.015435926 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1852.49281578848 -1852.49288954375 -0.000073755268 -1852.49285511284 0.000034430907 -1852.49292015197 -0.000065039128 -1852.49292410222 -0.000003950247 -1852.49292420011 -0.000000097895 -1852.49292424100 -0.000000040887 -1852.49292424240 -0.000000001402 -1852.49292424274 -0.000000000335 -1852.49292424281 -0.000000000070 -1852.49292424278 0.000000000025 -1852.49292424 11 1.846576929725e+03 -6.464099873875e+03 1.723994184648e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000769. IVT= 95368 IEndB= 95368 NGot= 939524096 MDV= 860533088 LenX= 860533088 LenY= 860507683 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= 12561 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.749885 -100.737155 -100.733246 -18.858792 -18.791923 -14.098673 -10.088725 -10.019191 -10.015679 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-0.01315 -0.02582 -0.01346 0.00245 -0.00775 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 0.74385 1.22399 0.97507 1.00953 1.09576 0.92281 1.80362 1.78057 1.80283 0.22692 0.22900 0.22753 0.93803 0.64175 0.92208 0.94192 0.53036 0.96219 0.74385 1.22399 0.97507 1.00953 1.09796 0.91749 1.78490 1.79947 1.80263 0.22858 0.22718 0.22755 0.69799 0.88650 0.91934 0.60268 0.84639 0.95998 0.74385 1.22400 0.97491 1.00986 1.09513 0.92363 1.78853 1.79595 1.80267 0.22820 0.22764 0.22765 0.74489 0.83951 0.91879 0.67103 0.80109 0.96723 1.13246 0.85915 0.96197 0.90782 0.98947 1.15234 1.25730 0.16855 0.33697 0.46361 1.13256 0.85912 0.98433 0.83484 1.03526 1.27625 1.06296 0.19363 0.41146 0.37243 1.15908 0.83118 0.82286 0.73856 0.95461 0.99891 1.18234 0.08853 0.21611 0.46554 1.17423 0.81408 0.75910 0.25613 0.85342 0.91021 0.86433 -0.16890 -0.08771 0.19959 1.17433 0.81398 0.77046 0.31778 0.79802 0.91282 0.86283 -0.06760 -0.01197 0.20169 1.17434 0.81401 0.72666 0.71277 0.92165 0.76992 0.88419 -0.03594 -0.03513 0.25033 1.17430 0.81413 0.74741 0.54080 0.87951 0.96185 0.80127 0.04043 0.18328 0.21932 1.17438 0.81398 0.73193 0.69590 0.80189 0.89075 0.86833 -0.03527 -0.08999 0.24071 1.17442 0.81401 0.73837 0.66970 0.82797 0.86819 0.85491 0.00028 -0.12027 0.24990 1.17449 0.81425 0.79265 0.16630 0.87270 0.79166 0.80494 0.05297 0.20239 0.15299 0.50374 0.20437 0.47851 0.16235 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl O O N C C C C C C C H H 0.022187 0.048894 0.015424 -0.229637 -0.162835 -0.457724 0.425529 0.227650 -0.182788 -0.362296 -0.092608 -0.077486 0.174659 0.291889 0.359142 0.00000 4.37360104e-01 5.67757853e-01 2.09751768e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1117 1.4431 0.0000 1.8216 -113.9374 -88.5274 -94.2683 -7.4183 0.0001 0.0004 -15.0263 10.3836 4.6427 -7.4183 0.0001 0.0004 -75.5341 -40.4151 -0.0005 -58.5396 7.8542 -0.0008 -54.8472 -14.1800 0.0004 -0.0007 -3493.4294 -1420.1600 -96.5566 -13.3148 0.0270 -15.2059 -0.0314 0.0234 -0.0394 -752.4923 -535.4838 -274.6903 -0.0119 0.0055 9.6251 0 -1852.4929242 7.339E-9 6.7E-4 -11.1717134,7.7199635,3.4517499,-5.5153497,0.0000631,0.0002927 C01 [X(C7H2Cl3N1O2)] 0.4373601 0.5677579 0.0000021 @ -0.000101473 -0.000060804 -0.000001036 -0.000945919 -0.000410321 0.000000751 -0.000192255 -0.000112790 -0.000000630 0.001812366 -0.001451449 -0.000003500 0.000827744 -0.000141210 -0.000004289 -0.000171620 -0.001104027 -0.000003132 -0.000069552 0.000236858 0.000001242 -0.001234140 0.000177054 -0.000000143 -0.000170062 -0.000676834 0.000000280 0.000242395 -0.000065178 -0.000002042 0.001055180 0.000587520 -0.000001028 0.000046206 0.000394940 0.000002261 -0.001189397 0.002546303 0.000011253 -0.000079223 0.000102673 0.000000413 0.000169750 -0.000022735 -0.000000401 236.43939999999992 AuxInfo=1/0/N:10,12,8,11,9,7,13,3,2,1,6,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:15ClClClOO1NC3C3C3C3C3C3C3HH/rB:;;;;;s6;s4s7;s1s7;s8;s2s9;s3s10s11;s4s5s6;s10;s6;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000039851 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H2Cl3NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.43939999999992 0 1 AuxInfo=1/0/N:10,12,8,11,9,7,13,3,2,1,6,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:15ClClClOO1NC3C3C3C3C3C3C3HH/rB:;;;;;s6;s4s7;s1s7;s8;s2s9;s3s10s11;s4s5s6;s10;s6;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32346.inp" -scrdir="/scratch/" chk=000039851-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 000039851 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 16 16 14 12 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 0 0 2 0 0 0 0 0 0 0 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 (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| 0.002540 0.000668 0.011816 0.003365 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.584315e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1041.0357939690 158 356 158 59 59 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.43939999999992 AuxInfo=1/0/N:10,12,8,11,9,7,13,3,2,1,6,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:15ClClClOO1NC3C3C3C3C3C3C3HH/rB:;;;;;s6;s4s7;s1s7;s8;s2s9;s3s10s11;s4s5s6;s10;s6;/rC:;;;;;;;;;;;;;;; 0.000000 3.279336 0.000000 5.631084 3.248292 0.000000 5.054396 5.986192 5.283169 0.000000 5.651066 7.603932 7.539747 2.380480 0.000000 3.277275 5.353920 5.964222 2.283459 2.398894 0.000000 2.766970 4.081215 4.598877 2.308238 3.522823 1.401368 0.000000 4.097189 4.592416 4.046738 1.411161 3.496206 2.258545 1.417559 0.000000 1.804232 2.787018 4.124717 3.629514 4.875071 2.570024 1.399844 2.444774 0.000000 4.684071 4.136502 2.764508 2.519433 4.815660 3.596224 2.468136 1.393799 2.880657 0.000000 2.835092 1.800891 2.803988 4.187040 5.904988 3.788647 2.421112 2.791568 1.419171 2.481830 0.000000 4.144424 2.805087 1.807168 3.744673 5.862841 4.162345 2.791729 2.387779 2.456955 1.415772 1.419495 0.000000 4.662396 6.390919 6.356985 1.459884 1.233734 1.407141 2.317511 2.313356 3.696915 3.676934 4.676105 4.649726 0.000000 5.775393 4.996590 2.899635 2.848521 5.228759 4.436561 3.464190 2.181176 3.972034 1.091381 3.472239 2.191637 4.221711 0.000000 3.076169 5.702772 6.753351 3.261202 2.754767 1.018680 2.166706 3.247732 2.969086 4.542832 4.337616 4.947929 2.134158 5.428773 0.000000 C7H2Cl3NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.43939999999992 AuxInfo=1/0/N:10,12,8,11,9,7,13,3,2,1,6,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:15ClClClOO1NC3C3C3C3C3C3C3HH/rB:;;;;;s6;s4s7;s1s7;s8;s2s9;s3s10s11;s4s5s6;s10;s6;/rC:;;;;;;;;;;;;;;; 0.8054664 0.3928816 0.2640743 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= 4465 NPrTT= 22012 LenC2= 3850 LenP2D= 12725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.08D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 150 150 150 150 150 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1852.28958669368 -1852.12390263422 0.165684059466 -1852.39553170073 -0.271629066518 -1852.36240631280 0.033125387934 -1852.46966220240 -0.107255889600 -1852.49131515769 -0.021652955289 -1852.49251388978 -0.001198732090 -1852.49269448894 -0.000180599164 -1852.49271503410 -0.000020545154 -1852.49271779524 -0.000002761149 -1852.49291109906 -0.000193303820 -1852.49291132515 -0.000000226091 -1852.49291115848 0.000000166670 -1852.49291138581 -0.000000227330 -1852.49291140273 -0.000000016913 -1852.49291140378 -0.000000001055 -1852.49291140386 -0.000000000075 -1852.49291140387 -0.000000000017 -1852.49291140 18 1.846576974927e+03 -6.464099880314e+03 1.723994200014e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001021. IVT= 95620 IEndB= 95620 NGot= 939524096 MDV= 860532836 LenX= 860532836 LenY= 860507431 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= 12561 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80910294. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.22D-14 2.08D-09 XBig12= 4.37D+02 1.49D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.22D-14 2.08D-09 XBig12= 8.79D+01 1.82D+00. 45 vectors produced by pass 2 Test12= 1.22D-14 2.08D-09 XBig12= 6.81D-01 1.55D-01. 45 vectors produced by pass 3 Test12= 1.22D-14 2.08D-09 XBig12= 2.15D-03 6.29D-03. 45 vectors produced by pass 4 Test12= 1.22D-14 2.08D-09 XBig12= 1.46D-06 1.41D-04. 19 vectors produced by pass 5 Test12= 1.22D-14 2.08D-09 XBig12= 3.17D-10 1.89D-06. 2 vectors produced by pass 6 Test12= 1.22D-14 2.08D-09 XBig12= 6.63D-14 3.54D-08. 1 vectors produced by pass 7 Test12= 1.22D-14 2.08D-09 XBig12= 2.84D-16 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 247 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.604 1.753 128.948 -0.003 -0.004 42.175 365.856 -0.623 261.976 -0.006 -0.010 59.840 (Enter /mnt/data/applications/G09/g09/l716.exe) PT531.400S Sun May 7 15:02:12 2017 -100.74988 -100.73715 -100.73326 -18.85880 -18.79192 -14.09867 -10.08872 -10.01919 -10.01568 -10.01431 -10.01045 -10.01033 -9.96376 -9.22856 -9.21589 -9.21211 -7.05488 -7.04248 -7.04023 -7.04002 -7.03850 -7.02769 -7.02692 -7.02391 -7.02334 -1.07005 -0.99192 -0.92126 -0.87204 -0.82971 -0.80530 -0.78969 -0.71595 -0.70478 -0.63232 -0.60869 -0.60504 -0.53975 -0.51757 -0.48816 -0.47055 -0.45320 -0.44625 -0.40906 -0.40702 -0.40490 -0.39944 -0.36405 -0.36317 -0.35222 -0.33054 -0.31790 -0.31439 -0.30641 -0.28444 -0.28357 -0.27565 -0.25118 -0.23044 -0.09260 -0.08977 -0.07550 -0.04097 -0.02727 -0.01290 0.01221 0.05815 0.06267 0.08082 0.10835 0.13115 0.15413 0.16957 0.18428 0.21586 0.22319 0.24595 0.24833 0.25996 0.27832 0.29763 0.30690 0.31656 0.31975 0.33203 0.33843 0.34342 0.36336 0.36792 0.36977 0.37191 0.39005 0.43583 0.46568 0.46781 0.47626 0.48429 0.48887 0.54420 0.54437 0.55724 0.59048 0.60311 0.62753 0.62800 0.64930 0.67136 0.67268 0.69917 0.70045 0.70822 0.71595 0.75125 0.77345 0.79175 0.81612 0.84310 0.84518 0.88214 0.89111 0.93126 0.94246 0.97058 1.01431 1.07053 1.08630 1.14241 1.14791 1.20012 1.30779 1.39265 1.59623 1.70249 5.81290 5.81830 5.84495 5.85085 5.86979 5.87186 5.87928 5.89602 5.95487 8.67265 8.83179 8.90978 22.18455 22.36333 22.48740 22.50546 22.59017 22.62972 22.73281 31.43692 41.47891 41.49107 217.56192 217.74338 217.82549 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl O O N C C C C C C C H H 0.022203 0.048884 0.015425 -0.229629 -0.162811 -0.457712 0.425684 0.227610 -0.182831 -0.362296 -0.092554 -0.077609 0.174601 0.291893 0.359142 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 Cl Cl O O N C C C C C C C 0.022203 0.048884 0.015425 -0.229629 -0.162811 -0.098570 0.425684 0.227610 -0.182831 -0.070403 -0.092554 -0.077609 0.174601 0.00000 -4.02080685e-01 5.93394990e-01 -1.61766429e-06 1.83604490e+02 1.75267550e+00 1.28947978e+02 -2.71837735e-03 -4.40790766e-03 4.21745412e+01 -0.0032 -0.0021 -0.0021 4.1373 4.4458 9.2764 75.5043 92.9538 146.1863 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 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 75.5035 92.9504 146.1852 166.7300 191.7374 200.6097 213.6540 307.9549 324.9758 343.6322 363.8876 375.3963 478.3469 509.6035 579.4499 610.0990 621.5970 653.4824 679.4466 696.2373 724.6811 759.0966 808.9548 858.2697 889.6026 929.6179 1073.9754 1125.1817 1197.0942 1273.2103 1307.5073 1367.4043 1383.4666 1466.2011 1599.3439 1633.3625 1766.7333 3198.8295 3608.8172 27.6311 13.7320 7.3947 18.5653 24.9362 26.6768 13.3411 5.8724 24.5154 16.5381 11.7899 15.1346 9.9767 5.2059 5.7342 1.1559 11.0991 13.8238 9.3625 10.3693 7.1768 10.7842 8.9692 1.4219 6.2212 9.3769 5.8684 1.8862 9.3571 2.6277 2.4363 5.3541 4.3534 6.6353 9.4906 9.6879 11.2758 1.0944 1.0811 0.0928 0.0699 0.0931 0.3041 0.5401 0.6325 0.3588 0.3281 1.5254 1.1506 0.9198 1.2566 1.3450 0.7966 1.1344 0.2535 2.5267 3.4781 2.5465 2.9615 2.2206 3.6613 3.4582 0.6171 2.9008 4.7744 3.9880 1.4070 7.9004 2.5098 2.4539 5.8984 4.9093 8.4042 14.3030 15.2281 20.7368 6.5979 8.2957 0.3991 0.2397 2.8939 1.0187 0.3828 0.0461 0.2607 8.4503 0.1523 2.1781 0.0633 3.3092 1.2195 2.5017 21.4478 115.3506 1.7934 23.9318 31.9353 14.3651 4.0227 13.3313 163.6137 30.7490 25.1181 2.9522 57.6043 47.8735 21.5005 1.9027 98.3302 62.6511 44.0293 154.3727 74.3815 2.6579 875.9960 3.4616 96.6887 17 17 17 8 8 7 6 6 6 6 6 6 6 1 1 0.00 0.00 0.44 0.00 0.00 -0.64 0.00 0.00 0.27 0.00 0.00 -0.07 0.00 0.00 -0.41 0.00 0.00 0.03 0.00 0.00 0.12 0.00 0.00 0.07 0.00 0.00 0.13 0.00 0.00 0.16 0.00 0.00 -0.04 0.00 0.00 0.10 0.00 0.00 -0.17 0.00 0.00 0.22 0.00 0.00 0.01 0.00 0.00 0.08 0.00 0.00 -0.04 0.00 0.00 0.31 0.00 0.00 -0.28 0.00 0.00 0.49 0.00 0.00 0.01 0.00 0.00 -0.22 0.00 0.00 -0.38 0.00 0.00 -0.16 0.00 0.00 -0.35 0.00 0.00 -0.15 0.00 0.00 -0.16 0.00 0.00 0.11 0.00 0.00 -0.35 0.00 0.00 0.23 0.00 0.00 0.17 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.22 0.00 0.00 0.14 0.00 0.00 -0.43 0.00 0.00 -0.30 0.00 0.00 0.02 0.00 0.00 -0.19 0.00 0.00 0.18 0.00 0.00 -0.08 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.39 0.00 0.00 -0.62 0.54 -0.12 0.00 -0.10 0.01 0.00 -0.09 -0.08 0.00 0.04 0.07 0.00 -0.09 0.47 0.00 -0.24 0.08 0.00 -0.15 -0.12 0.00 -0.04 -0.10 0.00 -0.09 -0.10 0.00 -0.07 -0.08 0.00 -0.12 -0.03 0.00 -0.08 -0.05 0.00 -0.10 0.23 0.00 -0.12 -0.08 0.00 -0.40 0.14 0.00 -0.16 -0.19 0.00 0.11 -0.26 0.00 -0.33 0.56 0.00 0.21 0.00 0.00 0.13 0.34 0.00 0.00 0.01 0.00 0.06 -0.13 0.00 0.12 -0.14 0.00 0.06 -0.15 0.00 0.08 -0.18 0.00 0.12 -0.16 0.00 0.09 -0.13 0.00 0.12 0.13 0.00 0.07 -0.18 0.00 -0.12 0.05 0.00 -0.26 -0.25 0.00 0.39 0.57 0.00 -0.07 -0.20 0.00 0.10 -0.01 0.00 0.01 0.33 0.00 -0.11 0.00 0.00 -0.04 -0.14 0.00 0.02 -0.14 0.00 -0.03 -0.20 0.00 -0.02 -0.12 0.00 -0.03 -0.14 0.00 -0.07 -0.14 0.00 0.00 0.12 0.00 -0.04 -0.12 0.00 -0.22 0.04 0.00 0.00 0.00 0.05 0.00 0.00 0.10 0.00 0.00 0.12 0.00 0.00 0.47 0.00 0.00 -0.32 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 -0.27 0.00 0.00 -0.29 0.00 0.00 -0.41 0.00 0.00 -0.44 0.00 0.00 0.12 0.00 0.00 -0.24 0.00 0.00 0.05 0.00 0.00 0.03 0.00 0.00 0.05 0.00 0.00 -0.03 0.00 0.00 -0.19 0.00 0.00 -0.04 0.00 0.00 0.26 0.00 0.00 -0.11 0.00 0.00 -0.05 0.00 0.00 -0.30 0.00 0.00 0.35 0.00 0.00 -0.24 0.00 0.00 0.10 0.00 0.00 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