Gaussian 09 GINC-KIMIK2029 CBGUSER 000258811 EM64L-G09RevD.01 21-Feb-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 175.55139999999994 0 1 AuxInfo=1/0/N:11,12,8,9,5,6,7,10,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.2,11.2,12.1/rA:17ClO1N2N2C3C3CC3C3C3C3C3HHHHH/rB:;;s3;;s5;s1s3s5;s5;s6;s2s4s6;s8;s9s11;s7;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1223.inp" -scrdir="/scratch/" chk=000258811.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 000258811 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 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 3 0 2 2 0 0 0 0 0 0 0 0 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 (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 3 4 5 5 5 6 6 7 8 8 9 9 11 11 12 7 10 4 7 10 6 7 8 9 10 13 11 14 12 15 12 16 17 1.7857 1.1991 1.2166 1.4987 1.5001 1.4093 1.5055 1.398 1.4017 1.4872 1.1269 1.3998 1.0913 1.3975 1.0947 1.3983 1.0917 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 6 6 7 5 5 9 1 1 1 3 3 5 5 5 11 6 6 12 2 2 4 8 8 12 9 9 11 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 10 7 8 8 9 10 10 3 5 13 5 13 13 11 14 14 12 15 15 4 6 6 12 16 16 11 17 17 123.8702 125.1721 119.9047 119.9239 120.1711 119.8973 120.5459 119.5519 107.2701 108.573 107.2958 115.3761 106.3888 111.5747 119.7993 120.0913 120.1045 119.9816 119.3248 120.6934 118.2038 126.7212 115.0746 120.4189 119.65 119.9309 119.9762 119.9203 120.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 4 3 3 7 7 8 8 6 6 6 8 8 8 6 6 7 7 5 5 10 10 5 5 9 9 5 5 14 14 6 6 15 15 8 8 16 16 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 4 7 7 7 10 10 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 10 1 5 13 2 6 9 10 9 10 1 3 13 1 3 13 11 14 11 14 12 15 12 15 2 4 2 4 12 16 12 16 11 17 11 17 9 17 9 17 0.7965 -120.462 0.6448 124.9581 177.7235 -2.4733 179.3074 -1.4973 -0.5077 178.6876 120.1547 -0.2439 -121.8022 -60.0307 179.5707 58.0124 0.516 -178.6832 -179.2986 1.5023 0.0956 179.9658 -179.1077 0.7625 -177.4883 2.728 1.7097 -178.074 -0.1146 -179.9638 179.0845 -0.7648 0.3059 -179.9523 -179.5625 0.1793 -0.2983 179.9603 179.5505 -0.1909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 102 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= 3741 NPrTT= 19181 LenC2= 3512 LenP2D= 12472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.69D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.01015 0.01517 0.01636 0.01747 0.02090 0.02097 0.02101 0.02106 0.02119 0.02134 0.03874 0.05228 0.07695 0.12378 0.13549 0.15842 0.15998 0.16001 0.16013 0.19030 0.21998 0.22720 0.23296 0.24037 0.24594 0.24837 0.25227 0.28016 0.31069 0.31278 0.32178 0.34127 0.34296 0.34629 0.34715 0.34846 0.40180 0.41745 0.44298 0.45573 0.45713 0.47394 0.77442 1.01770 RFO step: Lambda=-1.05256856D-06. 1 2 3 0.00181715 0.00000204 0.00000000 0.00000816 0.00000792 0.00000792 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 A29 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 3.62985 2.36206 2.43183 2.89194 2.87994 2.69182 2.82087 2.67093 2.67779 2.79545 2.07430 2.66880 2.07029 2.66244 2.06898 2.68001 2.06947 2.06884 2.09205 2.11465 2.06101 2.08727 2.13481 2.10176 2.07116 2.11012 1.81250 1.93224 1.79614 2.04030 1.85480 2.00301 2.09125 2.09305 2.09877 2.08802 2.07483 2.12032 2.03540 2.19811 2.04773 2.10319 2.08911 2.09087 2.09477 2.09543 2.09299 -0.01579 -1.71385 0.41964 2.68156 2.83022 -0.37441 -3.11225 0.04747 0.01485 -3.10861 1.64189 -0.42813 -2.61773 -1.48480 2.72838 0.53878 -0.00945 -3.13529 3.11702 -0.00882 -0.00751 3.13780 3.11554 -0.02234 -2.86261 0.34859 0.29720 -2.77478 -0.00317 -3.14071 3.12262 -0.01492 -0.00517 3.13888 3.13261 -0.00653 0.01058 -3.13347 -3.13507 0.00406 -0.00024 0.00026 0.00018 0.00026 -0.00016 -0.00014 -0.00025 -0.00001 0.00004 -0.00023 0.00002 -0.00012 -0.00001 -0.00015 0.00000 -0.00001 -0.00001 -0.00002 -0.00011 -0.00009 0.00000 0.00002 -0.00001 -0.00003 0.00004 -0.00001 -0.00005 -0.00002 0.00002 0.00004 -0.00005 0.00005 0.00001 -0.00003 0.00003 0.00002 -0.00007 0.00005 -0.00013 0.00000 0.00013 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00004 0.00000 -0.00004 0.00001 0.00005 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00006 0.00000 -0.00001 -0.00005 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 0.00003 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00127 0.00019 0.00027 0.00062 0.00009 -0.00008 -0.00049 -0.00005 0.00003 -0.00044 0.00009 -0.00018 -0.00005 -0.00019 -0.00002 -0.00011 -0.00003 -0.00004 -0.00035 0.00000 0.00012 -0.00005 -0.00008 -0.00004 -0.00002 0.00005 -0.00063 -0.00030 0.00043 -0.00072 0.00024 0.00097 0.00006 -0.00010 0.00003 0.00002 -0.00015 0.00012 -0.00013 0.00031 -0.00021 -0.00001 0.00006 -0.00005 0.00001 0.00008 -0.00009 -0.00168 0.00406 0.00275 0.00374 0.00062 0.00018 0.00048 0.00104 -0.00007 0.00048 -0.00401 -0.00242 -0.00304 -0.00344 -0.00185 -0.00247 0.00008 0.00034 -0.00050 -0.00024 -0.00004 0.00007 -0.00060 -0.00050 -0.00029 0.00021 0.00027 0.00077 0.00001 0.00002 -0.00025 -0.00024 0.00013 0.00011 0.00002 0.00001 -0.00012 -0.00010 -0.00013 -0.00011 -0.00052 0.00020 0.00009 0.00106 -0.00031 -0.00030 -0.00042 0.00003 0.00009 -0.00048 -0.00008 -0.00010 0.00004 -0.00017 0.00003 0.00011 -0.00001 -0.00001 -0.00035 -0.00033 -0.00026 0.00010 0.00016 -0.00008 0.00002 0.00005 0.00013 0.00033 0.00030 0.00023 -0.00060 -0.00033 -0.00003 -0.00014 0.00017 0.00006 -0.00037 0.00031 -0.00043 -0.00012 0.00048 -0.00005 0.00010 -0.00005 -0.00001 0.00008 -0.00007 0.00175 -0.00138 -0.00072 -0.00154 -0.00026 -0.00129 0.00093 0.00133 0.00088 0.00128 -0.00030 -0.00089 0.00009 -0.00025 -0.00084 0.00014 -0.00075 -0.00084 -0.00080 -0.00089 -0.00027 -0.00030 -0.00068 -0.00071 -0.00140 -0.00024 -0.00099 0.00016 0.00000 0.00008 0.00010 0.00017 -0.00048 -0.00016 -0.00045 -0.00013 0.00062 0.00030 0.00054 0.00022 -0.00179 0.00039 0.00035 0.00168 -0.00022 -0.00038 -0.00091 -0.00002 0.00012 -0.00092 0.00002 -0.00028 -0.00002 -0.00036 0.00001 -0.00001 -0.00004 -0.00005 -0.00068 -0.00030 -0.00012 0.00005 0.00006 -0.00012 0.00003 0.00008 -0.00051 0.00002 0.00072 -0.00047 -0.00037 0.00064 0.00004 -0.00024 0.00019 0.00008 -0.00052 0.00044 -0.00057 0.00018 0.00030 -0.00006 0.00016 -0.00010 -0.00001 0.00016 -0.00015 0.00007 0.00267 0.00203 0.00220 0.00036 -0.00112 0.00142 0.00237 0.00081 0.00177 -0.00430 -0.00331 -0.00295 -0.00368 -0.00269 -0.00233 -0.00067 -0.00050 -0.00130 -0.00113 -0.00030 -0.00023 -0.00128 -0.00121 -0.00169 -0.00002 -0.00072 0.00094 0.00002 0.00010 -0.00015 -0.00007 -0.00035 -0.00005 -0.00043 -0.00012 0.00050 0.00020 0.00041 0.00011 3.62806 2.36244 2.43218 2.89362 2.87972 2.69145 2.81996 2.67091 2.67791 2.79453 2.07432 2.66852 2.07028 2.66208 2.06899 2.68000 2.06943 2.06878 2.09138 2.11435 2.06089 2.08732 2.13487 2.10163 2.07119 2.11020 1.81200 1.93226 1.79686 2.03982 1.85444 2.00365 2.09129 2.09282 2.09897 2.08811 2.07431 2.12076 2.03483 2.19829 2.04802 2.10313 2.08927 2.09077 2.09476 2.09559 2.09283 -0.01572 -1.71118 0.42168 2.68377 2.83058 -0.37553 -3.11083 0.04985 0.01567 -3.10684 1.63759 -0.43144 -2.62068 -1.48848 2.72568 0.53645 -0.01011 -3.13579 3.11572 -0.00995 -0.00782 3.13757 3.11426 -0.02354 -2.86430 0.34857 0.29647 -2.77384 -0.00315 -3.14060 3.12247 -0.01498 -0.00552 3.13883 3.13218 -0.00665 0.01107 -3.13328 -3.13466 0.00417 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000260 0.000077 0.009839 0.001817 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.378619e-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 3 4 5 5 5 6 6 7 8 8 9 9 11 11 12 7 10 4 7 10 6 7 8 9 10 13 11 14 12 15 12 16 17 1.9208 1.2499 1.2869 1.5303 1.524 1.4245 1.4927 1.4134 1.417 1.4793 1.0977 1.4123 1.0956 1.4089 1.0949 1.4182 1.0951 1.0948 -DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 4 3 6 6 7 5 5 9 1 1 1 3 3 5 5 5 11 6 6 12 2 2 4 8 8 12 9 9 11 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 10 7 8 8 9 10 10 3 5 13 5 13 13 11 14 14 12 15 15 4 6 6 12 16 16 11 17 17 119.8659 121.1606 118.0871 119.5917 122.3157 120.4218 118.669 120.9009 103.8487 110.7091 102.9111 116.9003 106.2725 114.7642 119.8198 119.9231 120.2509 119.635 118.8793 121.4854 116.6196 125.9426 117.3261 120.5039 119.6974 119.7983 120.0215 120.0591 119.9193 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 7 4 4 4 3 3 7 7 8 8 6 6 6 8 8 8 6 6 7 7 5 5 10 10 5 5 9 9 5 5 14 14 6 6 15 15 8 8 16 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 4 7 7 7 10 10 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 10 1 5 13 2 6 9 10 9 10 1 3 13 1 3 13 11 14 11 14 12 15 12 15 2 4 2 4 12 16 12 16 11 17 11 17 9 17 9 -0.9049 -98.1966 24.0438 153.6422 162.1596 -21.4521 -178.3188 2.7201 0.8511 -178.1101 94.0733 -24.5298 -149.9846 -85.0725 156.3244 30.8695 -0.5413 -179.6388 178.5921 -0.5054 -0.4304 179.7825 178.5073 -1.2797 -164.0157 19.973 17.0283 -158.983 -0.1814 -179.9492 178.9131 -0.8547 -0.2961 179.8447 179.4853 -0.3739 0.6059 -179.5347 -179.6266 -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 = 0.0|-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 0 175.55139999999994 AuxInfo=1/0/N:11,12,8,9,5,6,7,10,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.2,11.2,12.1/rA:17ClO1N2N2C3C3CC3C3C3C3C3HHHHH/rB:;;s3;;s5;s1s3s5;s5;s6;s2s4s6;s8;s9s11;s7;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.311477 0.000000 2.650248 3.444551 0.000000 3.605760 2.321223 1.216581 0.000000 2.677315 3.640927 2.538981 2.843546 0.000000 3.761157 2.404628 2.853451 2.520517 1.409250 0.000000 1.785731 4.109084 1.498659 2.399642 1.505514 2.523507 0.000000 3.161207 4.827662 3.832978 4.240776 1.397974 2.430202 2.517231 0.000000 4.892600 2.907185 4.254039 3.816342 2.433070 1.401670 3.810796 2.805310 0.000000 4.189182 1.199072 2.415096 1.500055 2.515607 1.487245 2.915995 3.795442 2.496577 0.000000 4.445547 5.087374 4.958167 5.110364 2.420447 2.796634 3.801979 1.399750 2.420982 4.283722 0.000000 5.171675 4.301311 5.129152 4.943556 2.802501 2.423945 4.307961 2.428303 1.397519 3.781553 1.398325 0.000000 2.378077 4.889464 2.113969 3.108660 2.187266 3.288950 1.126887 2.845073 4.484030 3.719270 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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 0.74384 1.22401 0.97431 1.01129 1.09131 0.91309 1.80321 1.79398 1.79076 0.22713 0.22795 0.22813 0.93081 0.81285 0.77334 0.95929 0.75637 0.66838 1.13250 0.85912 0.98302 0.83273 1.34203 1.09969 0.94881 0.42907 0.18249 0.31499 1.16010 0.82984 0.92515 0.77228 1.10833 0.95416 0.76961 0.22852 -0.05679 0.19640 1.16004 0.82984 0.92116 0.80252 1.12674 0.95706 0.76615 0.27744 -0.03908 0.23368 1.17434 0.81385 0.75508 0.36470 0.91059 0.92243 0.77601 -0.15284 -0.18203 0.18336 1.17427 0.81384 0.74980 0.47195 0.91575 0.91970 0.80377 -0.01131 -0.11133 0.23497 1.17435 0.81391 0.71813 0.91033 0.87056 0.84969 0.87486 0.17694 0.13130 0.22465 1.17435 0.81402 0.75437 0.53441 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AuxInfo=1/0/N:11,12,8,9,5,6,7,10,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.2,11.2,12.1/rA:17ClO1N2N2C3C3CC3C3C3C3C3HHHHH/rB:;;s3;;s5;s1s3s5;s5;s6;s2s4s6;s8;s9s11;s7;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.761284 0.000000 2.727413 3.516562 0.000000 3.498414 2.364739 1.286871 0.000000 2.818825 3.661522 2.576307 2.899476 0.000000 3.634406 2.433380 2.911486 2.565285 1.424450 0.000000 1.920834 4.051417 1.530348 2.441182 1.492741 2.501909 0.000000 3.585665 4.869555 3.863038 4.295665 1.413396 2.452582 2.545924 0.000000 4.826566 2.966001 4.314064 3.851404 2.466006 1.417025 3.812779 2.840003 0.000000 3.799773 1.249947 2.451161 1.523998 2.497837 1.479291 2.837683 3.795347 2.519777 0.000000 4.782840 5.147206 4.994727 5.156781 2.444874 2.819153 3.830512 1.412270 2.448612 4.297938 0.000000 5.300075 4.366683 5.179184 4.981989 2.834995 2.442815 4.326627 2.457460 1.408903 3.804595 1.418200 0.000000 2.415929 5.072790 2.118548 3.256862 2.192233 3.409267 1.097675 2.776749 4.619333 3.839841 4.163449 4.916317 0.000000 3.621638 5.813012 4.225204 4.919472 2.177790 3.446920 2.775505 1.095552 3.935495 4.673616 2.180292 3.450399 2.606812 0.000000 5.610366 2.685723 4.912771 4.188314 3.449128 2.169162 4.670448 3.934622 1.094859 2.723384 3.451095 2.189751 5.545934 5.030118 0.000000 5.563137 6.226406 5.970091 6.217403 3.435807 3.914262 4.716145 2.173986 3.438654 5.392983 1.095116 2.180409 4.884168 2.506782 4.356954 0.000000 6.336268 5.061863 6.241212 5.959293 3.929733 3.437100 5.421316 3.446519 2.174568 4.690985 2.181436 1.094781 5.995043 4.351050 2.529140 2.508473 0.000000 1.0973201 0.7989405 0.5343829 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= 136 136 136 136 136 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 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= 3741 NPrTT= 19181 LenC2= 3513 LenP2D= 12432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 7.32D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 135 135 135 135 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -951.658953222015 -951.620950356949 0.038002865066 -950.904027670791 0.716922686158 -951.680877307608 -0.776849636818 -951.819803599091 -0.138926291483 -951.827506186833 -0.007702587742 -951.834355193208 -0.006849006375 -951.834879305381 -0.000524112174 -951.834985310266 -0.000106004884 -951.835060597180 -0.000075286914 -951.835082232459 -0.000021635279 -951.835084874362 -0.000002641903 -951.835093842776 -0.000008968414 -951.835094142954 -0.000000300178 -951.835094044140 0.000000098814 -951.835094170306 -0.000000126166 -951.835094178979 -0.000000008672 -951.835094179206 -0.000000000228 -951.835094179279 -0.000000000073 -951.835094179286 -0.000000000007 -951.835094179286 0.000000000000 -951.835094179 21 9.490420466207e+02 -3.705634995850e+03 1.071652437834e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418548. IVT= 77372 IEndB= 77372 NGot= 939524096 MDV= 893448289 LenX= 893448289 LenY= 893428804 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.31621146e+00 -8.92831221e-01 4.44228063e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.010622497 -0.028443968 -0.027451022 -0.008746429 0.073345066 -0.010540498 -0.022069412 -0.087371206 0.013917366 -0.018856286 0.089193511 -0.009986726 -0.007402118 -0.007399478 0.005546909 -0.008639544 0.009372711 -0.000938414 0.024090528 0.016422379 0.030744616 0.006049208 -0.006188357 0.001754213 0.007619921 0.011210754 -0.001942558 0.024148398 -0.076554615 0.011563399 0.007483974 -0.011321951 0.001032392 0.006380651 0.011715759 -0.001577723 -0.002652848 0.007917604 -0.012123470 -0.000377578 -0.002388707 0.000319312 -0.001276387 0.000341874 -0.000023261 0.002175635 -0.001212245 0.000026403 0.002694784 0.001360868 -0.000320937 0.089193511 0.025635174 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -951.853919071579 -951.854199660167 -0.000280588588 -951.854190834344 0.000008825823 -951.854212730606 -0.000021896262 -951.854215987147 -0.000003256541 -951.854123384361 0.000092602786 -951.854123206314 0.000000178047 -951.854123427858 -0.000000221544 -951.854123635811 -0.000000207954 -951.854123677907 -0.000000042096 -951.854123681336 -0.000000003428 -951.854123681467 -0.000000000131 -951.854123681521 -0.000000000054 -951.854123681537 -0.000000000016 -951.854123682 14 9.482678362849e+02 -3.685019668680e+03 1.061877043455e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418548. IVT= 77372 IEndB= 77372 NGot= 939524096 MDV= 893448289 LenX= 893448289 LenY= 893428804 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -100.716422 -18.797475 -14.092844 -14.080932 -10.037507 -10.017947 -9.969570 -9.962692 -9.953930 -9.953380 -9.951863 -9.950105 -9.194575 -7.021098 -7.006567 -7.006224 -1.006236 -0.974105 -0.835035 -0.797293 -0.741354 -0.729185 -0.698820 -0.633024 -0.611782 -0.578494 -0.523120 -0.504695 -0.481639 -0.446522 -0.437623 -0.434089 -0.419509 -0.406714 -0.395410 -0.370559 -0.364386 -0.350412 -0.336305 -0.316751 -0.292243 -0.281373 -0.273989 -0.266081 -0.264507 -0.204616 -0.167711 -0.103020 -0.096884 -0.041267 -0.016685 0.057912 0.065754 0.072447 0.100547 0.104133 0.108913 0.123110 0.129992 0.168675 0.173132 0.188960 0.204980 0.219819 0.230829 0.246185 0.258213 0.264904 0.269212 0.281173 0.298573 0.310690 0.324350 0.328193 0.347621 0.349705 0.352870 0.365371 0.374391 0.376427 0.386507 0.411000 0.419437 0.427633 0.443288 0.462614 0.493389 0.506542 0.512894 0.546127 0.553041 0.568391 0.584466 0.596022 0.607187 0.617207 0.648827 0.677864 0.685557 0.699312 0.710400 0.736086 0.767879 0.793038 0.827585 0.839418 0.871809 0.908392 0.919678 0.959650 0.975838 1.009621 1.039863 1.083790 1.137705 1.146271 1.186755 1.243215 1.256039 1.388483 1.432109 1.656810 5.879774 5.887186 5.904926 8.645867 22.226639 22.455568 22.533677 22.535363 22.567015 22.637909 22.650432 22.739673 31.307518 31.499378 41.503706 217.521016 137.017113 29.116677 22.046988 22.045497 15.954496 15.956709 15.953547 15.952434 15.955782 15.954761 15.954455 15.955829 21.399008 20.479533 20.498307 20.498698 2.393604 2.382570 1.614239 2.188802 1.751441 2.017125 2.231077 1.767784 1.663582 1.577981 1.300259 1.670821 1.334421 1.485999 1.434953 1.482638 1.305596 2.181884 1.767925 1.189655 1.490714 1.446983 1.842934 1.812882 2.129247 2.130831 1.800190 1.668011 2.126919 2.203017 2.166521 1.802952 1.753852 2.111078 2.041669 2.369317 1.484266 1.721601 1.324273 1.512565 1.731396 1.619965 1.487662 1.800734 1.407753 1.404834 1.504989 1.492885 1.331212 1.328918 1.598420 2.165937 1.383358 1.666599 1.986751 1.568612 2.024675 1.813144 1.744472 1.741944 2.360813 2.142757 1.717928 1.746266 1.667135 1.879411 2.357587 2.284872 2.142060 2.248539 1.900697 1.897204 2.642751 2.010085 2.128725 2.150613 3.381601 2.382376 2.635604 2.165983 2.409594 2.557639 2.044202 2.829714 2.646278 2.807899 2.415630 2.616196 2.654087 2.534872 2.896604 2.785208 2.905395 2.966478 3.024725 3.239326 3.192356 2.721232 2.937636 3.129659 2.820263 3.392804 2.759318 3.974366 2.932626 5.162743 16.517127 16.514572 16.567058 34.764242 57.412633 57.408535 57.403798 57.403362 57.398613 57.395438 57.396552 57.383740 80.098531 80.043009 105.843269 561.727950 9.482678362849D+02 PT1062.300S 2018-02-21T19:43:32.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O N N C C C C C C C C H H H H H 0.069927 -0.124452 0.112409 -0.035556 0.434511 0.038591 -0.744706 -0.301415 -0.335231 -0.027771 -0.217012 -0.218877 0.320399 0.260267 0.276537 0.245003 0.247376 0.00000 -10.01795 -9.96957 -9.96269 -9.95393 -9.95338 -9.95186 -9.95010 -9.19458 -7.02110 -7.00657 -7.00622 -1.00624 -0.97410 -0.83504 -0.79729 -0.74135 -0.72918 -0.69882 -0.63302 -0.61178 -0.57849 -0.52312 -0.50469 -0.48164 -0.44652 -0.43762 -0.43409 -0.41951 -0.40671 -0.39541 -0.37056 -0.36439 -0.35041 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0.03538 -0.00571 -0.01801 -0.00389 0.04185 -0.00579 0.26920 0.41889 -0.54740 0.21480 0.00050 -0.61477 -0.17757 0.38385 0.71821 -0.12788 -0.82259 0.22187 0.45653 -0.23852 0.01306 0.45408 -0.27521 0.12493 0.14714 -0.28150 0.67638 -1.39515 2.00842 -0.00202 -0.01529 -1.49948 0.30883 0.20444 0.21319 0.35174 -0.05873 0.99427 0.64444 0.17358 0.20610 0.13613 -0.09599 -0.12169 1.26173 1.91072 -1.60754 1.54310 0.43184 0.26263 -1.22975 -0.63071 -0.73601 1.52334 0.52111 0.46483 0.58067 0.09071 -0.30381 -0.05695 -0.23179 0.26980 -0.15353 -1.30417 -0.15410 -0.22193 -0.76643 -1.03758 -1.58165 -0.82519 2.52870 -1.92937 1.03348 1.22474 -0.69826 -2.55519 0.14307 -0.00438 0.03223 0.01099 0.09190 -0.07350 0.06659 -0.03308 0.10310 -0.05824 -0.02826 0.06922 0.03032 0.00101 0.00782 0.01173 0.01929 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74387 1.22398 0.97467 1.01162 1.09104 0.92371 1.80137 1.79993 1.78510 0.22777 0.22792 0.22930 0.90199 0.88316 0.69203 0.94669 0.91513 0.61725 1.13259 0.85905 0.98610 0.85919 1.31863 1.04169 0.98865 0.43380 0.21760 0.32041 1.16033 0.82970 0.93894 0.82669 1.01627 0.91773 0.81246 0.23433 -0.04023 0.22264 1.16027 0.82969 0.93553 0.84033 1.03000 0.93871 0.79574 0.26514 0.01063 0.22999 1.17435 0.81390 0.75555 0.37755 0.90561 0.91383 0.78273 -0.16223 -0.22594 0.17640 1.17430 0.81388 0.75231 0.45671 0.90862 0.91336 0.80234 -0.04545 -0.14213 0.22141 1.17451 0.81382 0.72469 0.92985 0.85652 0.90883 0.76453 0.17312 0.20938 0.19684 1.17439 0.81405 0.75538 0.55445 0.91171 0.94397 0.75595 0.02119 0.19116 0.23027 1.17441 0.81400 0.75834 0.56321 0.91083 0.95928 0.73069 0.03959 0.17727 0.20668 1.17460 0.81377 0.79511 0.37647 0.88877 0.84534 0.72891 0.17283 0.07645 0.14454 1.17444 0.81414 0.76118 0.52845 0.94133 0.91684 0.73524 0.10729 0.00807 0.22158 1.17442 0.81415 0.75857 0.53419 0.94191 0.91298 0.74684 0.10279 0.00122 0.22670 0.50803 0.16063 0.51293 0.23374 0.50937 0.21250 0.51383 0.24163 0.51353 0.23953 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O N N C C C C C C C C H H H H H 0.003457 -0.157714 0.081134 -0.036033 0.488246 0.144665 -0.752093 -0.352521 -0.334301 -0.016803 -0.208559 -0.213769 0.331340 0.253335 0.278130 0.244543 0.246941 0.00000 2.53996114e+00 -9.48077631e-01 4.10728846e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4559 -2.4098 1.0440 6.9696 -77.3666 -76.6854 -77.8219 3.2761 1.1039 -2.1765 -0.0753 0.6059 -0.5306 3.2761 1.1039 -2.1765 99.2519 25.8918 24.7933 36.9742 12.5163 -0.6486 5.2110 14.8690 21.3602 -2.9124 -1394.4899 -1071.6434 -267.0181 -72.2622 -14.1895 -45.5148 -59.9776 -37.6745 -46.4011 -418.5977 -307.8860 -220.6329 -24.7779 -23.5844 -21.1866 0 -951.8541237 8.378E-9 1.607E-4 -0.0559988,0.4504899,-0.3944911,2.4357302,0.8207315,-1.6181451 C01 [X(C8H5Cl1N2O1)] 2.5399611 -0.9480776 0.4107288 @ 0.000047759 0.000130429 0.000207400 -0.000080733 0.000259890 -0.000024790 -0.000268563 -0.000090669 0.000073702 0.000087807 0.000357925 -0.000068457 -0.000182348 0.000039102 0.000005082 -0.000273721 0.000014988 -0.000015038 0.000474411 -0.000106093 -0.000288078 0.000120458 0.000071884 -0.000002689 0.000246896 -0.000090123 0.000005136 0.000193590 -0.000583832 0.000087115 -0.000091448 -0.000078045 0.000014246 -0.000136718 0.000085520 -0.000020280 -0.000040295 -0.000016342 0.000020976 -0.000026409 0.000008035 0.000015924 -0.000061828 -0.000000240 -0.000007680 -0.000003356 0.000022403 0.000000934 -0.000005503 -0.000024831 -0.000003504 175.55139999999994 AuxInfo=1/0/N:11,12,8,9,5,6,7,10,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.2,11.2,12.1/rA:17ClO1N2N2C3C3CC3C3C3C3C3HHHHH/rB:;;s3;;s5;s1s3s5;s5;s6;s2s4s6;s8;s9s11;s7;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000258811 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C8H5ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 175.55139999999994 0 1 AuxInfo=1/0/N:11,12,8,9,5,6,7,10,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.2,11.2,12.1/rA:17ClO1N2N2C3C3CC3C3C3C3C3HHHHH/rB:;;s3;;s5;s1s3s5;s5;s6;s2s4s6;s8;s9s11;s7;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1289.inp" -scrdir="/scratch/" chk=000258811-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 000258811 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 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 3 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000651 0.000168 0.016250 0.004148 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.199773e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 723.0206786803 138 320 138 46 46 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 0 175.55139999999994 AuxInfo=1/0/N:11,12,8,9,5,6,7,10,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.2,11.2,12.1/rA:17ClO1N2N2C3C3CC3C3C3C3C3HHHHH/rB:;;s3;;s5;s1s3s5;s5;s6;s2s4s6;s8;s9s11;s7;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.761284 0.000000 2.727413 3.516562 0.000000 3.498414 2.364739 1.286870 0.000000 2.818825 3.661523 2.576307 2.899476 0.000000 3.634407 2.433380 2.911486 2.565285 1.424451 0.000000 1.920835 4.051416 1.530347 2.441181 1.492741 2.501909 0.000000 3.585666 4.869555 3.863039 4.295665 1.413396 2.452583 2.545925 0.000000 4.826567 2.966002 4.314064 3.851404 2.466006 1.417025 3.812779 2.840004 0.000000 3.799773 1.249947 2.451161 1.523998 2.497837 1.479290 2.837683 3.795347 2.519777 0.000000 4.782840 5.147207 4.994727 5.156781 2.444874 2.819153 3.830512 1.412270 2.448611 4.297937 0.000000 5.300074 4.366683 5.179183 4.981988 2.834994 2.442815 4.326626 2.457460 1.408902 3.804594 1.418199 0.000000 2.415929 5.072790 2.118547 3.256861 2.192233 3.409267 1.097674 2.776749 4.619333 3.839840 4.163450 4.916317 0.000000 3.621638 5.813012 4.225203 4.919472 2.177789 3.446920 2.775505 1.095551 3.935495 4.673615 2.180293 3.450399 2.606812 0.000000 5.610366 2.685723 4.912770 4.188314 3.449128 2.169161 4.670448 3.934622 1.094859 2.723383 3.451094 2.189751 5.545934 5.030117 0.000000 5.563136 6.226407 5.970091 6.217403 3.435807 3.914262 4.716145 2.173985 3.438654 5.392983 1.095116 2.180409 4.884168 2.506781 4.356953 0.000000 6.336268 5.061864 6.241212 5.959294 3.929733 3.437100 5.421316 3.446520 2.174568 4.690985 2.181436 1.094782 5.995043 4.351050 2.529140 2.508473 0.000000 C8H5ClN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.55139999999994 AuxInfo=1/0/N:11,12,8,9,5,6,7,10,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.2,11.2,12.1/rA:17ClO1N2N2C3C3CC3C3C3C3C3HHHHH/rB:;;s3;;s5;s1s3s5;s5;s6;s2s4s6;s8;s9s11;s7;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;; 1.0973201 0.7989406 0.5343829 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= 3741 NPrTT= 19181 LenC2= 3513 LenP2D= 12432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 7.32D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -951.672514840571 -951.111996479483 0.560518361088 -951.620919109015 -0.508922629532 -951.830117995076 -0.209198886062 -951.840193290597 -0.010075295521 -951.852340890617 -0.012147600019 -951.853237199498 -0.000896308881 -951.853979246393 -0.000742046895 -951.854049088129 -0.000069841736 -951.854060466548 -0.000011378419 -951.854061418025 -0.000000951477 -951.854126459619 -0.000065041595 -951.854126426879 0.000000032740 -951.854126416416 0.000000010464 -951.854126603658 -0.000000187242 -951.854126623518 -0.000000019861 -951.854126624312 -0.000000000793 -951.854126624346 -0.000000000034 -951.854126624379 -0.000000000033 -951.854126624374 0.000000000004 -951.854126624 20 9.482678204987e+02 -3.685019553545e+03 1.061876927741e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418772. IVT= 77596 IEndB= 77596 NGot= 939524096 MDV= 893448065 LenX= 893448065 LenY= 893428580 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= 9591 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= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47346492. 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= 9591 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= 7.84D-15 1.85D-09 XBig12= 4.30D+02 8.93D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 7.84D-15 1.85D-09 XBig12= 1.76D+02 2.67D+00. 51 vectors produced by pass 2 Test12= 7.84D-15 1.85D-09 XBig12= 8.64D-01 9.39D-02. 51 vectors produced by pass 3 Test12= 7.84D-15 1.85D-09 XBig12= 6.24D-04 2.84D-03. 47 vectors produced by pass 4 Test12= 7.84D-15 1.85D-09 XBig12= 1.88D-07 3.73D-05. 11 vectors produced by pass 5 Test12= 7.84D-15 1.85D-09 XBig12= 2.12D-11 4.06D-07. 2 vectors produced by pass 6 Test12= 7.84D-15 1.85D-09 XBig12= 2.96D-15 5.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 264 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.450 -1.261 128.667 -4.348 -8.180 64.010 265.928 9.182 324.852 -14.108 -38.293 123.318 (Enter /mnt/data/applications/G09/g09/l716.exe) PT566.800S 2018-02-21T19:45:58.000+01:00 -100.71641 -18.79748 -14.09285 -14.08094 -10.03751 -10.01794 -9.96957 -9.96270 -9.95393 -9.95339 -9.95187 -9.95011 -9.19457 -7.02109 -7.00656 -7.00621 -1.00624 -0.97411 -0.83504 -0.79730 -0.74136 -0.72919 -0.69882 -0.63303 -0.61179 -0.57850 -0.52313 -0.50470 -0.48164 -0.44652 -0.43763 -0.43409 -0.41951 -0.40672 -0.39541 -0.37056 -0.36439 -0.35041 -0.33631 -0.31676 -0.29224 -0.28136 -0.27399 -0.26608 -0.26451 -0.20462 -0.16771 -0.10302 -0.09689 -0.04127 -0.01669 0.05791 0.06575 0.07244 0.10054 0.10414 0.10891 0.12310 0.12999 0.16867 0.17311 0.18893 0.20497 0.21982 0.23083 0.24620 0.25820 0.26489 0.26922 0.28118 0.29856 0.31072 0.32435 0.32820 0.34762 0.34969 0.35288 0.36539 0.37437 0.37644 0.38651 0.41100 0.41943 0.42765 0.44328 0.46261 0.49339 0.50654 0.51289 0.54618 0.55304 0.56839 0.58447 0.59603 0.60721 0.61721 0.64884 0.67784 0.68556 0.69927 0.71042 0.73609 0.76788 0.79301 0.82758 0.83942 0.87181 0.90839 0.91967 0.95964 0.97582 1.00964 1.03988 1.08379 1.13766 1.14626 1.18676 1.24326 1.25604 1.38848 1.43212 1.65678 5.87978 5.88720 5.90492 8.64586 22.22663 22.45556 22.53367 22.53536 22.56702 22.63790 22.65043 22.73967 31.30751 31.49937 41.50370 217.52103 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O N N C C C C C C C C H H H H H 0.003288 -0.157702 0.081079 -0.036040 0.488117 0.144594 -0.751694 -0.352547 -0.334287 -0.016776 -0.208543 -0.213758 0.331304 0.253350 0.278128 0.244548 0.246939 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O N N C C C C C C C C 0.003288 -0.157702 0.081079 -0.036040 0.488117 0.144594 -0.420390 -0.099197 -0.056159 -0.016776 0.036005 0.033182 0.00000 2.08010074e+00 -1.75241296e+00 3.47794051e-01 1.35449908e+02 -1.26099362e+00 1.28666807e+02 -4.34756869e+00 -8.18014340e+00 6.40095422e+01 -0.0023 -0.0021 0.0013 5.6815 7.5766 10.2673 39.3457 98.5301 129.5016 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 39.3372 98.5266 129.4993 194.7012 259.1420 276.0379 349.8200 413.2824 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