Gaussian 09 GINC-KIMIK2072 CBGUSER 000151517 EM64L-G09RevD.01 2-Sep-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 137.5233 0 1 AuxInfo=1/0/N:9,8,7,6,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClONC3C3C3C3C3C3HHHHHH/rB:;s2;s3;s1s4;s4;s5;s6;s7s8;s6;s7;s8;s9;s3;s2;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4312.inp" -scrdir="/scratch/" chk=000151517.chk nprocshared=4 mem=3GB #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 000151517 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 16 14 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 5 3 15 4 14 5 6 7 8 10 9 11 9 12 13 1.7274 1.3706 0.9721 1.413 1.0122 1.395 1.3949 1.395 1.3949 1.0867 1.3948 1.0871 1.3948 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 4 3 3 5 1 1 4 4 4 8 5 5 9 6 6 9 7 7 8 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 15 4 14 14 5 6 6 4 7 7 8 10 10 9 11 11 9 12 12 8 13 13 101.8766 122.3781 117.4001 120.1843 121.3265 118.6847 119.9888 121.5118 118.4931 119.9951 120.0039 121.6847 118.3114 120.0096 120.9129 119.0775 120.0065 120.0157 119.9778 119.996 120.0152 119.9888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 2 2 14 14 3 3 6 6 3 3 5 5 1 1 4 4 4 4 10 10 5 5 11 11 6 6 12 12 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 4 14 5 6 5 6 1 7 1 7 8 10 8 10 9 11 9 11 9 12 9 12 8 13 8 13 7 13 7 13 119.4874 -62.737 178.7782 -1.2776 1.0627 -178.993 -0.0491 179.9483 -179.9926 0.0048 -179.9545 0.0011 -0.0095 179.9461 -179.9978 -0.009 0.0047 179.9936 0.0047 179.9858 -179.9524 0.0286 -0.0095 -179.9951 -179.9986 0.0158 0.0048 179.9904 -179.9763 0.0093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 77 100 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= 2485 NPrTT= 12452 LenC2= 2371 LenP2D= 8531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 7.00D-04 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00858 0.01545 0.01633 0.02040 0.02156 0.02156 0.02157 0.02158 0.02158 0.02158 0.02161 0.02331 0.13833 0.15053 0.15977 0.16000 0.16011 0.20538 0.21144 0.22104 0.22796 0.23725 0.25015 0.25446 0.29061 0.35143 0.35210 0.35254 0.35374 0.39860 0.42192 0.43523 0.45129 0.46075 0.46299 0.46510 0.48738 0.49651 0.53395 RFO step: Lambda=-1.01927287D-06. 1 2 3 0.00119180 0.00000331 0.00000000 0.00001198 0.00001160 0.00001160 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 3.47170 2.77525 1.87883 2.67785 1.94627 2.68414 2.68443 2.65156 2.66450 2.06550 2.67410 2.06751 2.67334 2.06995 2.06791 1.80355 1.98699 1.89546 2.00741 2.09609 2.13181 2.05366 2.06663 2.07963 2.13690 2.10159 2.06638 2.11490 2.08000 2.09034 2.11283 2.10965 2.08054 2.09299 2.08442 2.08995 2.10879 2.03209 -1.99022 2.74416 -0.46021 0.54089 -2.66348 -0.08548 3.06385 3.11612 -0.01773 -3.06648 0.10190 0.01379 -3.10102 -3.12615 0.01085 0.00765 -3.13853 -0.00020 -3.13730 3.11385 -0.02325 0.00656 3.14087 -3.13039 0.00393 -0.01024 3.13871 3.12683 -0.00741 0.00020 0.00019 0.00004 -0.00033 -0.00005 0.00009 0.00006 -0.00019 -0.00016 0.00000 -0.00004 -0.00002 -0.00013 -0.00001 -0.00004 -0.00008 0.00010 -0.00005 0.00007 0.00010 0.00009 -0.00020 -0.00011 -0.00003 0.00013 0.00005 -0.00011 0.00006 -0.00004 -0.00001 0.00005 0.00006 -0.00003 -0.00003 -0.00002 0.00001 0.00000 -0.00004 0.00009 0.00001 0.00000 -0.00007 -0.00008 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00072 -0.00062 0.00056 -0.00141 -0.00051 0.00081 0.00028 -0.00037 -0.00030 -0.00007 -0.00018 0.00009 -0.00015 0.00004 -0.00006 -0.00049 0.00131 0.00099 0.00219 0.00009 0.00056 -0.00061 -0.00049 0.00010 0.00040 0.00000 -0.00090 0.00090 -0.00004 -0.00028 0.00032 0.00043 -0.00026 -0.00018 -0.00017 -0.00002 0.00019 -0.00147 0.00355 0.00094 0.00164 -0.00382 -0.00312 0.00179 0.00112 0.00109 0.00042 -0.00107 -0.00096 -0.00037 -0.00026 -0.00069 -0.00068 -0.00003 -0.00001 -0.00008 0.00010 -0.00022 -0.00004 -0.00042 -0.00033 -0.00043 -0.00034 0.00048 0.00039 0.00030 0.00021 0.00032 0.00062 -0.00026 -0.00039 0.00015 -0.00027 0.00009 -0.00013 -0.00013 0.00009 0.00016 -0.00012 -0.00016 -0.00003 -0.00006 0.00012 -0.00011 0.00024 0.00008 0.00032 0.00001 -0.00034 -0.00021 -0.00007 0.00028 0.00026 -0.00013 -0.00013 -0.00008 0.00002 0.00006 -0.00008 0.00006 0.00002 -0.00005 0.00015 -0.00011 0.00170 0.00192 -0.00163 -0.00182 -0.00194 -0.00213 -0.00062 -0.00030 -0.00045 -0.00013 0.00021 0.00016 0.00004 0.00000 0.00030 0.00026 -0.00002 -0.00006 0.00019 -0.00021 0.00024 -0.00016 0.00025 -0.00008 0.00030 -0.00003 -0.00034 0.00000 0.00006 0.00040 0.00104 -0.00001 0.00030 -0.00180 -0.00037 0.00054 0.00038 -0.00050 -0.00044 0.00002 -0.00002 -0.00003 -0.00031 0.00002 -0.00012 -0.00037 0.00123 0.00130 0.00230 0.00041 0.00057 -0.00095 -0.00069 0.00002 0.00068 0.00026 -0.00103 0.00077 -0.00013 -0.00026 0.00039 0.00036 -0.00019 -0.00016 -0.00021 0.00013 0.00008 0.00023 0.00547 -0.00071 -0.00020 -0.00573 -0.00523 0.00117 0.00083 0.00064 0.00029 -0.00086 -0.00080 -0.00032 -0.00026 -0.00039 -0.00042 -0.00004 -0.00008 0.00011 -0.00011 0.00002 -0.00020 -0.00017 -0.00041 -0.00013 -0.00038 0.00014 0.00039 0.00036 0.00061 3.47274 2.77525 1.87912 2.67605 1.94590 2.68468 2.68480 2.65106 2.66406 2.06551 2.67407 2.06748 2.67303 2.06997 2.06780 1.80317 1.98823 1.89676 2.00971 2.09649 2.13237 2.05272 2.06593 2.07965 2.13758 2.10185 2.06535 2.11567 2.07987 2.09008 2.11322 2.11000 2.08034 2.09283 2.08420 2.09008 2.10888 2.03232 -1.98476 2.74345 -0.46041 0.53516 -2.66870 -0.08431 3.06467 3.11676 -0.01744 -3.06735 0.10110 0.01346 -3.10128 -3.12654 0.01043 0.00761 -3.13860 -0.00009 -3.13741 3.11387 -0.02346 0.00639 3.14046 -3.13052 0.00355 -0.01011 3.13909 3.12719 -0.00680 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000326 0.000081 0.006467 0.001191 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.692441e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 5 3 15 4 14 5 6 7 8 10 9 11 9 12 13 1.8371 1.4686 0.9942 1.4171 1.0299 1.4204 1.4205 1.4031 1.41 1.093 1.4151 1.0941 1.4147 1.0954 1.0943 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 3 2 2 4 3 3 5 1 1 4 4 4 8 5 5 9 6 6 9 7 7 8 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 15 4 14 14 5 6 6 4 7 7 8 10 10 9 11 11 9 12 12 8 13 13 103.3356 113.8463 108.6021 115.016 120.0969 122.1434 117.6663 118.4091 119.1538 122.4356 120.412 118.3949 121.1749 119.1753 119.7676 121.0565 120.8739 119.2061 119.9195 119.4284 119.7454 120.8249 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 15 15 2 2 14 14 3 3 6 6 3 3 5 5 1 1 4 4 4 4 10 10 5 5 11 11 6 6 12 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 4 14 5 6 5 6 1 7 1 7 8 10 8 10 9 11 9 11 9 12 9 12 8 13 8 13 7 13 7 116.4299 -114.0314 157.2287 -26.3682 30.9908 -152.6061 -4.8977 175.5454 178.5408 -1.0161 -175.6966 5.8383 0.7899 -177.6752 -179.1153 0.6219 0.4383 -179.8244 -0.0114 -179.7541 178.4104 -1.3323 0.3758 179.9588 -179.358 0.2251 -0.5869 179.8347 179.154 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 137.5233 AuxInfo=1/0/N:9,8,7,6,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClONC3C3C3C3C3C3HHHHHH/rB:;s2;s3;s1s4;s4;s5;s6;s7s8;s6;s7;s8;s9;s3;s2;/rC:;;;;;;;;;;;;;;; 0.000000 4.409275 0.000000 3.044157 1.370567 0.000000 2.729279 2.439123 1.413040 0.000000 1.727372 3.710513 2.447971 1.395036 0.000000 4.019637 2.817434 2.415508 1.394922 2.416039 0.000000 2.688650 4.855210 3.718272 2.416166 1.394980 2.789649 0.000000 4.516746 4.212321 3.696976 2.416123 2.789748 1.394921 2.415744 0.000000 3.992154 5.055810 4.202769 2.789979 2.416105 2.416009 1.394763 1.394754 0.000000 4.900791 2.493599 2.662643 2.172373 3.411942 1.086724 3.876031 2.136502 3.389105 0.000000 2.838553 5.827911 4.608422 3.407446 2.164719 3.876681 1.087132 3.394652 2.145002 4.962912 0.000000 5.602886 4.848097 4.568101 3.400531 3.875935 2.154408 3.399930 1.086188 2.153855 2.453719 4.288876 0.000000 4.842772 6.115902 5.288777 3.876016 3.400367 3.400101 2.154135 2.153847 1.086037 4.281174 2.466387 2.480319 0.000000 2.625142 2.044465 1.012190 2.111738 2.666197 3.334665 4.051888 4.519798 4.803929 3.671626 4.776133 5.461351 5.876657 0.000000 4.684464 0.972139 1.836281 2.977115 4.154283 3.417576 5.335490 4.784334 5.593184 3.088604 6.270902 5.412465 6.649803 2.253105 0.000000 1.5431837 1.4830289 0.7577404 -9.90692 -9.89951 -9.89674 -9.89353 -9.19418 -7.01925 -7.00598 -7.00582 -1.03941 -0.84327 -0.78809 -0.75856 -0.67323 -0.65815 -0.56997 -0.55388 -0.52112 -0.49293 -0.43992 -0.41942 -0.39982 -0.39770 -0.38445 -0.35854 -0.32628 -0.31572 -0.30046 -0.29140 -0.27741 -0.25368 -0.21765 -0.16895 -0.03504 -0.01564 0.01456 0.02438 0.06048 0.11400 0.11550 0.13215 0.14107 0.15471 0.16841 0.20500 0.21351 0.25186 0.25869 0.27465 0.28228 0.33105 0.33363 0.33806 0.35378 0.36690 0.38490 0.39273 0.39375 0.40696 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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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74381 1.22406 0.97424 1.01006 1.08423 0.92885 1.80156 1.78481 1.80272 0.22705 0.22818 0.22762 0.91198 0.70169 0.92016 0.91685 0.56684 0.97015 1.13242 0.85929 0.96116 0.92486 1.10076 1.13693 1.18141 0.31924 0.38246 0.36634 1.15902 0.83132 0.81461 0.71517 0.89834 0.89715 1.30545 0.15168 0.13435 0.51464 1.17435 0.81400 0.76918 0.24493 0.82122 0.95361 0.82103 -0.08746 -0.27422 0.17789 1.17424 0.81402 0.73825 0.65664 0.94778 0.78518 0.90413 0.13773 -0.06818 0.27594 1.17427 0.81415 0.74825 0.51552 0.93968 0.91448 0.80361 0.10775 0.10623 0.25666 1.17436 0.81409 0.75506 0.49301 0.91034 0.94628 0.77319 0.00701 0.10162 0.23020 1.17439 0.81415 0.75678 0.50418 0.92208 0.94504 0.75472 -0.03284 0.12705 0.24375 1.17434 0.81420 0.75180 0.49998 0.94169 0.90786 0.79018 0.15124 -0.02895 0.25408 0.51373 0.21979 0.51617 0.23498 0.52025 0.24857 0.51962 0.24688 0.49567 0.20100 0.49832 0.14185 1.3071 0.1411 1.5900 2.0631 -47.6071 -58.0611 -61.9669 -2.7722 5.9073 1.2374 8.2713 -2.1827 -6.0886 -2.7722 5.9073 1.2374 13.7847 62.9437 -0.2235 -3.4232 8.9150 19.8554 6.6313 15.9796 0.3596 4.2726 -727.8530 -844.9720 -67.5900 -4.6659 66.1630 -4.2228 -0.0966 -0.0569 -0.1448 -273.1943 -158.0485 -164.3139 14.2749 1.8949 8.3448 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137.5233 AuxInfo=1/0/N:9,8,7,6,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClONC3C3C3C3C3C3HHHHHH/rB:;s2;s3;s1s4;s4;s5;s6;s7s8;s6;s7;s8;s9;s3;s2;/rC:;;;;;;;;;;;;;;; 0.000000 4.418379 0.000000 3.032611 1.468601 0.000000 2.806343 2.418171 1.417058 0.000000 1.837143 3.711275 2.458499 1.420387 0.000000 4.121277 2.830168 2.483538 1.420537 2.430876 0.000000 2.802761 4.873184 3.757065 2.474717 1.403145 2.833597 0.000000 4.631171 4.229533 3.764296 2.456390 2.794179 1.409994 2.443539 0.000000 4.122215 5.083841 4.269836 2.855048 2.430451 2.456930 1.415072 1.414669 0.000000 4.971044 2.476962 2.706981 2.165487 3.418088 1.093013 3.926228 2.185935 3.452292 0.000000 2.915794 5.831373 4.622738 3.456910 2.165681 3.927497 1.094077 3.443746 2.190163 5.019979 0.000000 5.726398 4.868823 4.645987 3.442709 3.889494 2.166832 3.437471 1.095368 2.178746 2.510465 4.354130 0.000000 4.979054 6.151574 5.363821 3.949334 3.422263 3.450560 2.176344 2.187525 1.094292 4.361751 2.522453 2.521781 0.000000 2.584519 2.045119 1.029921 2.074396 2.644484 3.333877 4.034478 4.511381 4.800701 3.646743 4.734468 5.459886 5.877827 0.000000 4.959854 0.994231 1.954190 2.981372 4.290995 3.283885 5.444937 4.682612 5.606950 2.783552 6.411823 5.245726 6.664092 2.600843 0.000000 1.4744665 1.4545133 0.7369256 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= 108 108 108 108 108 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 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 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= 2485 NPrTT= 12452 LenC2= 2363 LenP2D= 8466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 7.60D-04 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 108 108 108 108 108 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -821.452345794611 -821.470717773511 -0.018371978900 -821.614483184530 -0.143765411019 -821.626643750030 -0.012160565499 -821.645751239279 -0.019107489249 -821.645941894419 -0.000190655140 -821.645969758628 -0.000027864209 -821.645974770746 -0.000005012119 -821.645936822887 0.000037947860 -821.645936769388 0.000000053498 -821.645936843618 -0.000000074230 -821.645936960139 -0.000000116521 -821.645936966068 -0.000000005930 -821.645936966150 -0.000000000082 -821.645936966173 -0.000000000023 -821.645936966183 -0.000000000010 -821.645936966 16 8.192557611522e+02 -2.922601676614e+03 7.891597991428e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19636771. IVT= 56200 IEndB= 56200 NGot= 402653184 MDV= 383958420 LenX= 383958420 LenY= 383945879 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.14240102e-01 5.55262365e-02 6.25548592e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 8 7 6 6 6 6 6 6 1 1 1 1 1 1 0.018574104 -0.044091862 0.000182256 0.020194137 0.027869364 -0.013558669 -0.052068422 -0.042440996 0.000342894 0.047881061 0.005630109 0.001595700 -0.024044900 0.021779349 -0.000987730 -0.007836257 0.022443929 0.000228328 -0.005808677 -0.004376359 -0.000139325 0.000502809 0.006753998 0.000294934 -0.015273592 0.003715200 -0.000075723 0.007522479 -0.001023113 -0.000565602 -0.000993674 -0.006091293 0.000033821 -0.001313830 0.006064293 -0.000036466 -0.006089084 -0.000016881 -0.000085240 0.003017322 -0.007816113 -0.006487603 0.015736524 0.011600374 0.019258426 0.052068422 0.017319492 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -821.666712237690 -821.666768711275 -0.000056473585 -821.666765773442 0.000002937833 -821.666770642752 -0.000004869310 -821.666770678897 -0.000000036145 -821.666770734367 -0.000000055470 -821.666770735777 -0.000000001411 -821.666770735987 -0.000000000209 -821.666770735990 -0.000000000003 -821.666770735992 -0.000000000002 -821.666770736 10 8.186195636401e+02 -2.903799000988e+03 7.801494041248e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19636227. IVT= 56200 IEndB= 56200 NGot= 402653184 MDV= 383958420 LenX= 383958420 LenY= 383945879 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= 6105 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 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 -100.711045 -18.813565 -14.066219 -9.967491 -9.963300 -9.920996 -9.914155 -9.912745 -9.910931 -9.189971 -7.015465 -7.002212 -7.001766 -0.993265 -0.832969 -0.778452 -0.759804 -0.678464 -0.661425 -0.562679 -0.552792 -0.492393 -0.486988 -0.443617 -0.414653 -0.400790 -0.392392 -0.385848 -0.353177 -0.334014 -0.319175 -0.292900 -0.281748 -0.272472 -0.261223 -0.226417 -0.189423 -0.045866 -0.039636 -0.024868 0.000770 0.055988 0.087873 0.096037 0.121053 0.131748 0.141554 0.156481 0.196911 0.208241 0.240768 0.246822 0.267745 0.271969 0.327526 0.333788 0.343630 0.350140 0.357638 0.372509 0.387187 0.388175 0.398361 0.400799 0.416978 0.443633 0.453804 0.460292 0.485678 0.512616 0.535339 0.588467 0.598280 0.611033 0.643709 0.659312 0.675088 0.686244 0.703113 0.713429 0.744070 0.805531 0.845994 0.876210 0.880748 0.919387 0.944497 0.983908 1.014045 1.053412 1.110745 1.155736 1.192369 1.263289 1.406973 1.465464 1.567055 5.871438 5.904310 5.914713 8.811176 22.250188 22.522537 22.566928 22.637304 22.653371 22.762104 31.468913 41.415794 217.712967 137.016912 29.119346 22.048260 15.955951 15.955440 15.955269 15.956333 15.955233 15.956326 21.398233 20.479650 20.496958 20.497885 2.455581 1.987104 2.498452 1.940420 1.779883 1.934929 1.555381 1.642207 1.481007 1.698424 1.506769 1.593601 1.419578 1.768134 1.576376 1.368589 1.502956 1.541015 1.860745 2.319202 1.541380 2.363465 1.477617 1.705171 1.474881 1.782769 2.678939 2.508499 1.791086 1.533836 1.788032 1.389347 1.150564 1.234476 1.346820 1.914558 1.051315 1.461077 1.347873 1.330009 1.355833 1.333805 1.433919 1.327007 2.134702 1.915480 1.663347 1.629033 1.816729 1.680574 1.676287 2.460902 2.022071 2.019630 2.056475 1.649766 2.218373 2.799555 2.310928 2.157033 3.181014 2.157668 2.435103 2.807229 2.834764 2.776839 2.673451 2.739984 2.884556 2.845537 2.897064 2.613868 2.957323 2.963576 2.887334 2.994010 3.151179 2.757903 3.213903 2.835338 2.742087 3.598777 3.626297 4.455943 16.517856 16.579238 16.514586 34.862945 57.410121 57.407566 57.406431 57.393759 57.396119 57.381775 80.067959 105.852740 561.932910 8.186195636401D+02 PT456.700S Sat Sep 2 17:09:03 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O N C C C C C C H H H H H H -0.024885 -0.364871 -0.421719 0.585453 -0.365710 -0.380593 -0.205152 -0.209275 -0.256426 0.266480 0.248851 0.231177 0.233504 0.303333 0.359833 0.00000 -9.92100 -9.91415 -9.91274 -9.91093 -9.18997 -7.01546 -7.00221 -7.00177 -0.99326 -0.83297 -0.77845 -0.75980 -0.67846 -0.66142 -0.56268 -0.55279 -0.49239 -0.48699 -0.44362 -0.41465 -0.40079 -0.39239 -0.38585 -0.35318 -0.33401 -0.31918 -0.29290 -0.28175 -0.27247 -0.26122 -0.22642 -0.18942 -0.04587 -0.03964 -0.02487 0.00077 0.05599 0.08787 0.09604 0.12105 0.13175 0.14155 0.15648 0.19691 0.20824 0.24077 0.24682 0.26774 0.27197 0.32753 0.33379 0.34363 0.35014 0.35764 0.37251 0.38719 0.38817 0.39836 0.40080 0.41698 0.44363 0.45380 0.46029 0.48568 0.51262 0.53534 0.58847 0.59828 0.61103 0.64371 0.65931 0.67509 0.68624 0.70311 0.71343 0.74407 0.80553 0.84599 0.87621 0.88075 0.91939 0.94450 0.98391 1.01404 1.05341 1.11075 1.15574 1.19237 1.26329 1.40697 1.46546 1.56705 5.87144 5.90431 5.91471 8.81118 22.25019 22.52254 22.56693 22.63730 22.65337 22.76210 31.46891 41.41579 217.71297 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 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74383 1.22402 0.97462 1.01034 1.08595 0.93375 1.80095 1.78386 1.80269 0.22747 0.22885 0.22789 0.89969 0.68195 0.91639 0.93375 0.61392 0.98534 1.13254 0.85925 0.96539 0.93676 1.12614 1.12229 1.12312 0.37879 0.37913 0.38573 1.15948 0.83076 0.85120 0.80623 0.88333 0.87516 1.21641 0.13390 0.13895 0.47058 1.17438 0.81403 0.76960 0.29620 0.83096 0.93623 0.81161 -0.10275 -0.23854 0.18860 1.17443 0.81397 0.73886 0.70307 0.93293 0.73629 0.87872 0.10319 -0.05121 0.27076 1.17435 0.81415 0.75107 0.52143 0.93279 0.90167 0.79044 0.10412 0.09474 0.25680 1.17439 0.81412 0.75591 0.51202 0.90478 0.93901 0.77000 0.02889 0.08726 0.23267 1.17442 0.81418 0.75668 0.51606 0.90964 0.93965 0.75326 -0.02545 0.12283 0.24480 1.17439 0.81422 0.75301 0.52040 0.93711 0.89596 0.77915 0.14322 -0.02209 0.25252 0.51078 0.23326 0.51149 0.23600 0.51531 0.25598 0.51479 0.25189 0.49198 0.20201 0.48387 0.14634 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O N C C C C C C H H H H H H -0.075263 -0.409150 -0.366000 0.519686 -0.300996 -0.341565 -0.219048 -0.206067 -0.247888 0.255962 0.252510 0.228708 0.233314 0.306005 0.369791 0.00000 1.47925327e-01 5.06117644e-01 2.89232774e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3760 1.2864 0.7352 1.5286 -48.7907 -57.0628 -63.3163 0.2101 4.1402 2.6994 7.5992 -0.6729 -6.9263 0.2101 4.1402 2.6994 3.3121 73.5907 -7.0394 0.7250 21.9623 11.6402 3.1018 18.5104 -0.9082 7.8027 -753.7921 -891.1461 -74.0580 38.2028 50.7835 9.2769 3.7750 -8.1893 1.3708 -264.3619 -169.8256 -173.3034 23.5069 2.9312 11.2950 0 -821.6667707 5.847E-9 1.845E-4 5.6498267,-0.5002573,-5.1495695,0.1562075,3.0781741,2.006959 C01 [X(C6H6Cl1N1O1)] 0.1479253 0.5061176 0.2892328 @ 0.000072389 -0.000185560 0.000010433 0.000132023 0.000134708 -0.000122166 -0.000498794 -0.000034122 -0.000182871 0.000691283 -0.000174957 0.000130252 -0.000471013 0.000362824 -0.000054309 -0.000385673 0.000133754 0.000017287 0.000106707 -0.000070697 0.000009307 0.000093701 -0.000182282 -0.000014582 0.000052071 0.000110480 0.000023151 0.000064010 -0.000062171 -0.000000672 0.000026132 0.000007621 0.000007484 0.000011641 -0.000001982 0.000009893 0.000041447 0.000009160 -0.000006969 0.000043036 0.000006673 0.000129922 0.000021040 -0.000053450 0.000043841 137.5233 AuxInfo=1/0/N:9,8,7,6,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClONC3C3C3C3C3C3HHHHHH/rB:;s2;s3;s1s4;s4;s5;s6;s7s8;s6;s7;s8;s9;s3;s2;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000151517 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C6H6ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 137.5233 0 1 AuxInfo=1/0/N:9,8,7,6,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClONC3C3C3C3C3C3HHHHHH/rB:;s2;s3;s1s4;s4;s5;s6;s7s8;s6;s7;s8;s9;s3;s2;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22743.inp" -scrdir="/scratch/" chk=000151517-Freq.chk nprocshared=12 mem=21GB #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 000151517 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 16 14 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000706 0.000193 0.019799 0.005439 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.365638e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 483.3632712974 110 252 110 37 37 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 0 137.5233 AuxInfo=1/0/N:9,8,7,6,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClONC3C3C3C3C3C3HHHHHH/rB:;s2;s3;s1s4;s4;s5;s6;s7s8;s6;s7;s8;s9;s3;s2;/rC:;;;;;;;;;;;;;;; 0.000000 4.418379 0.000000 3.032611 1.468601 0.000000 2.806343 2.418171 1.417058 0.000000 1.837143 3.711274 2.458498 1.420387 0.000000 4.121277 2.830168 2.483538 1.420537 2.430876 0.000000 2.802762 4.873184 3.757064 2.474717 1.403145 2.833597 0.000000 4.631171 4.229532 3.764295 2.456390 2.794179 1.409994 2.443539 0.000000 4.122214 5.083841 4.269835 2.855048 2.430451 2.456930 1.415071 1.414670 0.000000 4.971044 2.476961 2.706981 2.165486 3.418087 1.093013 3.926227 2.185934 3.452292 0.000000 2.915795 5.831373 4.622738 3.456910 2.165681 3.927497 1.094077 3.443746 2.190162 5.019978 0.000000 5.726398 4.868823 4.645986 3.442708 3.889494 2.166832 3.437471 1.095368 2.178746 2.510465 4.354130 0.000000 4.979054 6.151573 5.363821 3.949334 3.422263 3.450560 2.176344 2.187525 1.094292 4.361751 2.522453 2.521781 0.000000 2.584519 2.045118 1.029921 2.074396 2.644484 3.333877 4.034478 4.511381 4.800701 3.646742 4.734468 5.459885 5.877827 0.000000 4.959854 0.994232 1.954190 2.981372 4.290994 3.283885 5.444938 4.682612 5.606951 2.783553 6.411823 5.245727 6.664093 2.600843 0.000000 C6H6ClNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137.5233 AuxInfo=1/0/N:9,8,7,6,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClONC3C3C3C3C3C3HHHHHH/rB:;s2;s3;s1s4;s4;s5;s6;s7s8;s6;s7;s8;s9;s3;s2;/rC:;;;;;;;;;;;;;;; 1.4744666 1.4545133 0.7369257 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= 2485 NPrTT= 12452 LenC2= 2363 LenP2D= 8466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 7.60D-04 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 108 108 108 108 108 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -821.507739639357 -821.511705768485 -0.003966129128 -821.632570907498 -0.120865139013 -821.643955633633 -0.011384726135 -821.666478052264 -0.022522418631 -821.666704971850 -0.000226919586 -821.666728191161 -0.000023219311 -821.666739671355 -0.000011480194 -821.666739365944 0.000000305411 -821.666739405102 -0.000000039158 -821.666739492392 -0.000000087290 -821.666739550939 -0.000000058547 -821.666739559236 -0.000000008297 -821.666739559322 -0.000000000086 -821.666739559348 -0.000000000026 -821.666739559349 -0.000000000001 -821.666739559 16 8.186194853975e+02 -2.903798689487e+03 7.801491932330e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19637067. IVT= 57040 IEndB= 57040 NGot= 2818572288 MDV= 2799876684 LenX= 2799876684 LenY= 2799864143 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= 6105 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= 2818572024 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19626328. 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= 6105 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= 5.63D-15 2.08D-09 XBig12= 2.61D+02 1.15D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.63D-15 2.08D-09 XBig12= 4.66D+01 1.44D+00. 45 vectors produced by pass 2 Test12= 5.63D-15 2.08D-09 XBig12= 4.00D-01 1.11D-01. 45 vectors produced by pass 3 Test12= 5.63D-15 2.08D-09 XBig12= 1.67D-04 1.79D-03. 35 vectors produced by pass 4 Test12= 5.63D-15 2.08D-09 XBig12= 2.71D-08 2.04D-05. 5 vectors produced by pass 5 Test12= 5.63D-15 2.08D-09 XBig12= 2.90D-12 1.84D-07. 2 vectors produced by pass 6 Test12= 5.63D-15 2.08D-09 XBig12= 7.16D-16 4.50D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 222 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.179 -3.439 102.665 -3.201 -1.341 36.028 223.862 -8.967 202.993 -7.845 -1.534 52.502 (Enter /mnt/data/applications/G09/g09/l716.exe) PT254.900S Sat Sep 2 17:09:29 2017 -100.71107 -18.81356 -14.06622 -9.96749 -9.96330 -9.92099 -9.91415 -9.91274 -9.91093 -9.18999 -7.01548 -7.00223 -7.00179 -0.99326 -0.83297 -0.77845 -0.75981 -0.67847 -0.66143 -0.56268 -0.55279 -0.49239 -0.48699 -0.44362 -0.41465 -0.40079 -0.39239 -0.38585 -0.35318 -0.33402 -0.31918 -0.29290 -0.28175 -0.27247 -0.26122 -0.22642 -0.18942 -0.04587 -0.03964 -0.02487 0.00077 0.05599 0.08787 0.09603 0.12106 0.13175 0.14155 0.15647 0.19691 0.20822 0.24076 0.24683 0.26776 0.27205 0.32752 0.33375 0.34359 0.35014 0.35763 0.37250 0.38717 0.38817 0.39839 0.40082 0.41695 0.44363 0.45380 0.46030 0.48569 0.51259 0.53530 0.58845 0.59825 0.61102 0.64367 0.65930 0.67508 0.68624 0.70309 0.71340 0.74401 0.80551 0.84598 0.87619 0.88075 0.91938 0.94447 0.98390 1.01403 1.05339 1.11078 1.15571 1.19235 1.26327 1.40697 1.46547 1.56705 5.87143 5.90431 5.91472 8.81115 22.25019 22.52254 22.56693 22.63730 22.65337 22.76210 31.46892 41.41580 217.71295 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O N C C C C C C H H H H H H -0.075288 -0.409150 -0.366028 0.519741 -0.300964 -0.341572 -0.219086 -0.206056 -0.247910 0.255987 0.252520 0.228697 0.233323 0.305994 0.369793 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl O N C C C C C C -0.075288 -0.039357 -0.060034 0.519741 -0.300964 -0.085585 0.033434 0.022641 -0.014588 0.00000 -5.47816699e-02 -5.27444580e-01 2.83917341e-01 1.11179083e+02 -3.43935615e+00 1.02664690e+02 -3.20099182e+00 -1.34064645e+00 3.60278549e+01 -7.2175 -4.8196 -0.0030 -0.0022 -0.0021 8.5704 100.5983 145.3939 185.3898 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 100.5974 145.3923 185.3894 238.3393 277.9982 353.8694 380.6531 432.9149 472.1257 530.0300 576.1862 645.2898 685.9617 702.3590 750.1197 843.9111 847.9392 929.3984 968.5133 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