Gaussian 09 GINC-KIMIK2019 CBGUSER 000179735 EM64L-G09RevD.01 7-Oct-2017 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 191.55079999999992 0 1 AuxInfo=1/0/N:11,12,10,13,8,6,9,7,1,5,4,3,2/CRV:3.3,4.2,5.3,6.3,7.3,8.3,10.1,12.1/rA:20ClOO1NN1C3C3C3C3C3CCC2HHHHHHH/rB:;;;;s2;s3s4;s6s7;s1s4;s6s9;s4;s2;s5s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3848.inp" -scrdir="/scratch/" chk=000179735.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 000179735 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 3 4 4 4 5 6 6 7 8 9 10 11 11 11 12 12 12 9 6 12 7 7 9 11 13 8 10 8 13 10 14 15 16 17 18 19 20 1.7234 1.3504 1.4546 1.2094 1.4763 1.3756 1.4832 1.1584 1.3942 1.4311 1.4537 1.4162 1.3713 1.0909 1.1033 1.1125 1.1033 1.0949 1.0948 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 6 7 7 9 2 2 8 3 3 4 6 6 7 1 1 4 6 6 9 4 4 4 15 15 16 2 2 2 18 18 19 2 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 9 11 11 8 10 10 4 8 8 7 13 13 4 10 10 9 14 14 15 16 17 16 17 17 18 19 20 19 20 20 121.1962 121.2762 118.507 120.2168 129.0255 109.9395 121.035 115.7281 128.9373 115.3346 120.9009 124.7225 114.3766 117.9898 119.6082 122.402 119.0513 118.8845 122.0642 111.1914 109.4824 111.1899 107.7424 109.3732 107.7379 110.3093 110.3351 101.1348 112.4048 111.0581 111.0531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 5 5 13 13 8 8 12 12 -1 -2 180.869 estimate D2E/DX2|estimate D2E/DX2 179.9985 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 12 12 6 6 6 9 9 11 11 7 7 11 11 7 7 7 9 9 9 2 2 10 10 2 2 8 8 3 3 4 4 1 1 4 4 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 6 6 12 12 12 7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 8 8 10 10 10 10 8 8 8 8 10 10 10 10 8 10 18 19 20 3 8 3 8 1 10 1 10 15 16 17 15 16 17 7 13 7 13 9 14 9 14 6 13 6 13 6 14 6 14 -0.0376 179.9677 62.4441 -62.347 -179.954 -179.9674 0.031 0.0241 -179.9775 179.9964 -0.0063 0.005 -179.9977 118.9635 0.0265 -118.904 -61.0448 -179.9818 61.0876 -179.9553 0.0496 0.0388 -179.9563 179.9833 -0.023 -0.0118 179.9818 179.9515 -0.0529 -0.0466 179.9489 179.9928 -0.0006 -0.0045 -179.9979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 120 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 20 20 20 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= 4656 NPrTT= 23729 LenC2= 4285 LenP2D= 14739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.20D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00591 0.00970 0.01005 0.01106 0.01255 0.01767 0.01857 0.01995 0.02084 0.02158 0.02271 0.02348 0.07217 0.07715 0.07991 0.09433 0.10029 0.10721 0.13282 0.15870 0.16000 0.16002 0.16004 0.16036 0.16780 0.18112 0.23705 0.24262 0.25000 0.25022 0.25037 0.25126 0.26417 0.28106 0.32362 0.33278 0.33321 0.33423 0.33772 0.34216 0.34262 0.34397 0.34875 0.36863 0.38287 0.40215 0.41284 0.43648 0.48408 0.49489 0.53104 0.66552 0.89561 1.17778 RFO step: Lambda=-2.00720632D-07. 1 2 0.00026751 0.00000004 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 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 3.42490 2.60583 2.79658 2.38679 2.76476 2.59769 2.80151 2.26172 2.67267 2.70898 2.77938 2.70501 2.60576 2.05783 2.08309 2.07832 2.08302 2.08237 2.08230 2.07717 2.14335 2.10339 2.03886 2.14094 2.24042 1.94953 2.09323 2.08251 2.17646 2.02421 2.10946 2.18049 1.99324 2.05124 2.07351 2.15844 2.07764 2.08324 2.12230 1.92775 1.85888 1.92782 1.91938 1.91013 1.91946 1.93608 1.93638 1.81292 1.92281 1.92662 1.92667 3.18446 3.14167 0.00047 -3.14125 1.07412 -1.06909 -3.13918 -3.14055 0.00113 0.00107 -3.14043 3.14007 -0.00134 -0.00155 3.14022 2.08309 -0.00062 -2.08447 -1.05847 3.14100 1.05715 3.14062 -0.00143 -0.00083 3.14030 -3.14077 0.00062 0.00070 -3.14109 -3.14157 0.00044 -0.00007 -3.14125 -3.14101 0.00078 0.00039 -3.14100 -0.00004 -0.00001 -0.00001 0.00006 -0.00008 0.00001 0.00003 0.00031 0.00000 -0.00005 0.00008 0.00007 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 0.00005 -0.00006 0.00004 -0.00003 -0.00001 0.00004 -0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00009 0.00008 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00002 0.00002 0.00002 -0.00002 -0.00003 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 0.00006 0.00009 -0.00004 0.00009 0.00008 -0.00010 -0.00001 0.00017 0.00011 -0.00016 -0.00005 0.00004 0.00001 0.00003 0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00009 -0.00004 -0.00004 0.00008 0.00006 -0.00006 0.00001 -0.00006 0.00006 0.00000 -0.00002 0.00006 -0.00004 -0.00012 0.00006 0.00006 0.00000 0.00002 -0.00002 0.00001 0.00002 0.00001 0.00003 -0.00009 0.00003 0.00002 0.00002 -0.00009 -0.00006 0.00006 0.00006 -0.00029 -0.00022 0.00001 0.00001 -0.00005 0.00000 -0.00003 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00008 0.00003 -0.00002 0.00007 0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00009 0.00003 0.00000 -0.00023 0.00011 0.00007 0.00009 -0.00010 0.00003 0.00023 0.00010 -0.00007 0.00005 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00003 -0.00011 0.00008 0.00021 -0.00029 0.00004 0.00000 -0.00005 0.00025 -0.00016 -0.00009 0.00006 -0.00004 -0.00002 -0.00019 0.00022 -0.00003 0.00002 -0.00017 0.00014 0.00001 0.00011 0.00000 -0.00008 0.00001 -0.00006 -0.00009 -0.00009 -0.00008 0.00011 0.00007 0.00007 0.00003 0.00000 -0.00008 -0.00013 0.00008 0.00007 0.00007 -0.00032 0.00015 -0.00034 0.00013 -0.00004 -0.00006 -0.00002 -0.00003 -0.00013 -0.00011 -0.00011 -0.00015 -0.00014 -0.00013 0.00001 -0.00001 0.00007 0.00005 0.00008 0.00003 0.00003 -0.00003 0.00034 0.00036 -0.00016 -0.00014 -0.00006 0.00000 -0.00004 0.00002 -0.00008 0.00001 -0.00001 0.00009 -0.00015 0.00001 0.00007 0.00026 0.00001 -0.00013 0.00017 0.00014 -0.00006 0.00007 0.00000 -0.00001 0.00000 0.00004 0.00004 0.00003 -0.00002 0.00004 0.00017 -0.00021 0.00010 -0.00006 -0.00004 0.00019 -0.00010 -0.00009 0.00004 0.00002 -0.00006 -0.00031 0.00028 0.00003 0.00002 -0.00015 0.00012 0.00002 0.00013 0.00001 -0.00005 -0.00008 -0.00004 -0.00007 -0.00007 -0.00017 0.00005 0.00013 0.00013 -0.00026 -0.00022 -0.00007 -0.00013 0.00003 0.00007 0.00005 -0.00033 0.00017 -0.00036 0.00013 -0.00005 -0.00006 -0.00001 -0.00003 -0.00005 -0.00009 -0.00013 -0.00008 -0.00012 -0.00016 0.00002 0.00000 0.00009 0.00007 0.00008 0.00002 0.00002 -0.00003 0.00034 0.00036 -0.00018 -0.00016 -0.00005 0.00000 -0.00004 0.00002 3.42482 2.60584 2.79657 2.38688 2.76461 2.59769 2.80158 2.26198 2.67267 2.70885 2.77955 2.70516 2.60570 2.05790 2.08309 2.07832 2.08302 2.08242 2.08234 2.07720 2.14333 2.10342 2.03903 2.14073 2.24052 1.94947 2.09319 2.08269 2.17637 2.02412 2.10950 2.18050 1.99319 2.05093 2.07379 2.15847 2.07767 2.08310 2.12242 1.92777 1.85901 1.92784 1.91933 1.91005 1.91942 1.93600 1.93631 1.81275 1.92286 1.92675 1.92679 3.18420 3.14145 0.00040 -3.14138 1.07415 -1.06902 -3.13913 -3.14088 0.00129 0.00071 -3.14030 3.14002 -0.00140 -0.00157 3.14019 2.08304 -0.00071 -2.08460 -1.05855 3.14088 1.05699 3.14064 -0.00143 -0.00074 3.14037 -3.14069 0.00065 0.00073 -3.14112 -3.14123 0.00080 -0.00025 -3.14141 -3.14106 0.00079 0.00036 -3.14098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000315 0.000043 0.001067 0.000268 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.450957e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 3 4 4 4 5 6 6 7 8 9 10 11 11 11 12 12 12 9 6 12 7 7 9 11 13 8 10 8 13 10 14 15 16 17 18 19 20 1.8124 1.3789 1.4799 1.263 1.463 1.3746 1.4825 1.1969 1.4143 1.4335 1.4708 1.4314 1.3789 1.089 1.1023 1.0998 1.1023 1.1019 1.1019 1.0992 -DE/DX = 0.0|-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 = 0.0003|-DE/DX = 0.0|-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 = 0.0|-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 A30 A31 6 7 7 9 2 2 8 3 3 4 6 6 7 1 1 4 6 6 9 4 4 4 15 15 16 2 2 2 18 18 19 2 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 9 11 11 8 10 10 4 8 8 7 13 13 4 10 10 9 14 14 15 16 17 16 17 17 18 19 20 19 20 20 122.8048 120.5152 116.8178 122.6669 128.3668 111.6998 119.9334 119.3189 124.7022 115.9788 120.8629 124.9326 114.2045 117.5273 118.8034 123.6694 119.0402 119.3611 121.5987 110.4519 106.506 110.4562 109.9723 109.4424 109.9768 110.929 110.9463 103.8727 110.1691 110.3871 110.39 -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 = 0.0|-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 A32 5 13 8 12 -1 182.4559 -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 12 12 6 6 6 9 9 11 11 7 7 11 11 7 7 7 9 9 9 2 2 10 10 2 2 8 8 3 3 4 4 1 1 4 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 6 6 12 12 12 7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 8 8 10 10 10 10 8 8 8 8 10 10 10 8 10 18 19 20 3 8 3 8 1 10 1 10 15 16 17 15 16 17 7 13 7 13 9 14 9 14 6 13 6 13 6 14 6 0.027 -179.9804 61.5425 -61.2543 -179.8618 -179.9403 0.0647 0.0613 -179.9337 179.9126 -0.0767 -0.0891 179.9216 119.3525 -0.0356 -119.4313 -60.6459 179.9661 60.5704 179.9444 -0.082 -0.0477 179.9259 -179.953 0.0358 0.0403 -179.9709 -179.9986 0.0251 -0.0039 -179.9802 -179.9666 0.0449 0.0226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.55079999999992 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-0.00678 0.00290 -0.21326 1.93338 -0.57914 0.48589 0.29956 1.94163 -0.19558 0.20872 -0.65104 -0.22878 0.14249 -0.19559 0.00000 -0.01159 -0.01494 -0.07402 -0.07405 -0.01403 -0.11208 -0.00806 0.00841 0.04166 -0.02236 0.06029 -0.01913 0.04606 0.02109 0.01159 -0.01527 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74383 1.22401 0.97477 1.00922 1.09791 0.90874 1.78564 1.80133 1.80148 0.22795 0.22668 0.22737 0.71422 0.91357 0.90777 0.55885 0.88165 0.93234 1.13227 0.85938 0.94613 0.88194 1.01428 1.16351 1.27857 0.15497 0.35323 0.45227 1.13242 0.85924 0.97078 0.83717 1.29686 1.06710 1.05580 0.42457 0.18846 0.36600 1.15927 0.83094 0.82984 0.72433 0.97741 0.95840 1.12465 0.13669 0.03558 0.40291 1.16033 0.82967 0.94245 0.75559 1.03702 0.85440 0.85705 0.16841 0.18268 0.21611 1.17445 0.81386 0.78316 0.28156 0.87470 0.88206 0.78363 -0.08885 -0.02151 0.17298 1.17446 0.81384 0.79032 0.21529 0.84520 0.89184 0.78494 0.12817 0.07974 0.15701 1.17408 0.81407 0.73568 0.39717 0.87427 0.90218 0.92994 0.01481 -0.13437 0.27398 1.17438 0.81405 0.76386 0.51688 0.85746 0.87673 0.84141 -0.03359 0.06421 0.22079 1.17419 0.81411 0.73811 0.53851 0.87499 0.94495 0.85930 -0.08246 0.16600 0.23911 1.17423 0.81439 0.73075 0.71953 0.82954 0.90323 0.96005 0.12184 0.18099 0.20438 1.17433 0.81424 0.75375 0.69572 0.67229 0.99497 0.98111 0.04929 0.20652 0.18996 1.17449 0.81359 0.77907 0.28384 0.93249 0.83652 0.81423 0.16102 0.22376 0.20100 0.50401 0.21547 0.50810 0.23927 0.49636 0.21205 0.50810 0.23925 0.51335 0.23225 0.51339 0.23214 0.51305 0.24445 -3.1322 4.1142 -0.8566 5.2412 -77.0979 -87.8466 -81.8104 14.2762 -1.4785 3.8256 5.1537 -5.5950 0.4412 14.2762 -1.4785 3.8256 57.2727 -26.2900 -38.9803 25.8848 5.5353 -21.2929 32.1296 -17.7784 -18.9465 8.3214 -2459.5922 -1169.6505 -167.1848 179.8747 -188.3027 46.2246 49.7865 -157.1578 40.1879 -562.8313 -438.3209 -225.2269 39.5684 -50.2562 15.2900 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.55079999999992 AuxInfo=1/0/N:11,12,10,13,8,6,9,7,1,5,4,3,2/CRV:3.3,4.2,5.3,6.3,7.3,8.3,10.1,12.1/rA:20ClOO1NN1C3C3C3C3C3CCC2HHHHHHH/rB:;;;;s2;s3s4;s6s7;s1s4;s6s9;s4;s2;s5s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.072322 0.000000 5.085611 4.925125 0.000000 2.734451 4.205055 2.354883 0.000000 7.240243 3.956649 3.502995 4.878884 0.000000 4.094454 1.378946 3.684117 2.838981 3.644065 0.000000 4.117781 3.826448 1.263035 1.463049 3.478329 2.509514 0.000000 4.621069 2.514520 2.423556 2.487746 2.627683 1.414315 1.470783 0.000000 1.812381 3.607006 3.598496 1.374637 5.429642 2.423941 2.464252 2.808693 0.000000 2.755773 2.327724 4.145653 2.427498 4.984821 1.433532 2.884199 2.465499 1.378910 0.000000 3.033790 5.686937 2.759284 1.482494 5.956372 4.321260 2.509059 3.834597 2.507456 3.791871 0.000000 6.494919 1.479887 5.399664 5.267297 3.358083 2.510529 4.528585 3.061550 4.920014 3.739391 6.729814 0.000000 6.048890 3.091254 2.789551 3.761744 1.196850 2.523447 2.436912 1.431432 4.237084 3.812424 4.945964 2.921586 0.000000 2.898982 2.499485 5.234509 3.412332 5.828097 2.184411 3.973152 3.446073 2.158881 1.088957 4.666146 3.977668 4.700088 0.000000 2.945994 6.146874 3.510454 2.134231 6.635440 4.824133 3.237760 4.472156 2.836243 4.143675 1.102322 7.253235 5.615998 4.903223 0.000000 4.122827 6.115550 2.181025 2.081783 5.642534 4.738924 2.467846 3.932365 3.365641 4.508987 1.099801 6.971906 4.781796 5.481680 1.803569 0.000000 2.943412 6.148472 3.510676 2.134259 6.636314 4.825250 3.238279 4.473163 2.835809 4.144075 1.102289 7.255100 5.616925 4.903530 1.799737 1.803591 0.000000 6.841453 2.137614 5.245339 5.387654 2.948484 2.851903 4.507571 3.087433 5.204058 4.146211 6.800778 1.101945 2.687156 4.506795 7.466087 6.942169 7.246532 0.000000 6.840961 2.137800 5.240580 5.384404 2.944218 2.850303 4.503485 3.083665 5.202479 4.145708 6.796801 1.101906 2.682709 4.507734 7.241111 6.937553 7.463793 1.807153 0.000000 7.077150 2.044097 6.477303 6.171394 4.368798 3.340431 5.556566 4.104291 5.650899 4.357860 7.650411 1.099194 4.016257 4.336177 8.129095 7.969865 8.131701 1.807323 1.807322 0.000000 1.1149192 0.5052340 0.3492555 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= 147 147 147 147 147 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4656 NPrTT= 23729 LenC2= 4278 LenP2D= 14654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.27D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 147 147 147 147 147 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1027.94869052137 -1027.19374672051 0.754943800858 -1027.83212274672 -0.638376026208 -1028.14200654585 -0.309883799124 -1028.18111950017 -0.039112954321 -1028.20901118006 -0.027891679892 -1028.21131012888 -0.002298948822 -1028.21216730487 -0.000857175990 -1028.21230778850 -0.000140483626 -1028.21232081566 -0.000013027166 -1028.21232257094 -0.000001755277 -1028.21226977645 0.000052794493 -1028.21226972845 0.000000047995 -1028.21226986074 -0.000000132295 -1028.21226997319 -0.000000112442 -1028.21226998594 -0.000000012754 -1028.21226998657 -0.000000000625 -1028.21226998659 -0.000000000019 -1028.21226998662 -0.000000000034 -1028.21226998660 0.000000000015 -1028.21226999 20 1.025020361433e+03 -4.130674056673e+03 1.221736101840e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.23228769e+00 1.61863824e+00 -3.37008754e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.036655368 0.014951749 -0.007010264 0.004913968 0.010313743 -0.000150441 0.017544557 -0.076177120 0.009629263 -0.006269359 0.005316319 -0.001431439 0.075437368 -0.037440539 0.015060571 -0.022333628 0.006792464 -0.004062512 -0.028014030 0.058438846 -0.009615622 0.001271226 -0.006217231 0.000796546 0.026612037 -0.014048827 0.005361076 0.003454835 0.002311458 0.000295746 0.001798389 -0.013729337 0.001518899 0.005510492 0.013481104 -0.000459519 -0.063373791 0.030447338 -0.012582060 0.000100178 -0.001517579 0.000154296 0.000468883 0.002101815 -0.000375090 0.003077059 0.009782523 -0.000416380 0.000401949 0.002137460 0.000138680 0.004703586 -0.002589796 -0.000841744 0.004145195 -0.002323791 0.002700961 0.007206453 -0.002030597 0.001289033 0.076177120 0.021184905 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1028.22694107181 -1028.22709658463 -0.000155512821 -1028.22709878204 -0.000002197417 -1028.22709881171 -0.000000029666 -1028.22709973817 -0.000000926465 -1028.22702074258 0.000078995592 -1028.22702090186 -0.000000159279 -1028.22702071924 0.000000182626 -1028.22702092608 -0.000000206843 -1028.22702092912 -0.000000003044 -1028.22702092929 -0.000000000166 -1028.22702092936 -0.000000000066 -1028.22702092937 -0.000000000011 -1028.22702093 13 1.024279043411e+03 -4.104048501998e+03 1.208880714772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 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= 11628 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 V V -100.749123 -18.836107 -18.755671 -14.095686 -14.016675 -10.041630 -10.033332 -10.025894 -9.971393 -9.965853 -9.954866 -9.951340 -9.944659 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1.769452 1.689367 1.285377 1.594234 1.929668 1.299628 2.102124 1.364227 3.121339 1.568091 1.518799 1.431271 2.126088 1.433134 2.261773 1.436291 1.807648 2.999353 2.241539 1.639168 2.645265 1.639768 2.799675 2.070399 2.800414 2.266341 2.617817 2.268050 2.386935 2.507423 2.857439 2.144030 2.957528 2.713574 2.735019 2.543109 2.982933 2.584963 3.137687 3.085988 3.600141 2.789013 2.847354 2.957059 2.924750 2.883153 2.821389 2.506041 2.546885 2.975691 2.995780 2.952623 3.071008 2.833812 3.082137 3.090643 3.171950 3.922348 3.849599 5.244616 5.380657 16.515134 16.578584 16.510138 34.874256 57.408577 57.401578 57.390936 57.395994 57.401417 57.408740 57.399393 57.386819 80.072352 80.058716 105.843265 105.842159 561.959923 1.024279043411D+03 PT979.900S Sat Oct 7 08:17:02 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O N N C C C C C C C C H H H H H H H 0.062690 -0.236555 -0.198395 -0.180019 -0.003728 0.343966 0.119174 0.018198 -0.096185 -0.266820 -0.638924 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1.78453 1.80084 1.80169 0.22853 0.22705 0.22763 0.69355 0.90327 0.90711 0.59332 0.89766 0.94920 1.13232 0.85937 0.94647 0.89322 0.99931 1.15597 1.27742 0.16998 0.36221 0.45815 1.13253 0.85915 0.97482 0.86246 1.28888 1.03045 1.05618 0.43333 0.21312 0.38285 1.15926 0.83097 0.82994 0.71824 0.98116 0.96190 1.12137 0.12792 0.03204 0.39914 1.16043 0.82962 0.95063 0.77675 1.00903 0.84867 0.84714 0.17924 0.19522 0.22877 1.17450 0.81389 0.78100 0.31108 0.86154 0.87204 0.78091 -0.08581 -0.01856 0.17681 1.17452 0.81389 0.78770 0.25013 0.83494 0.87830 0.77682 0.14128 0.06466 0.17009 1.17415 0.81409 0.73636 0.42449 0.86631 0.89300 0.91347 0.00123 -0.14630 0.27383 1.17448 0.81407 0.75852 0.55314 0.82524 0.86221 0.83591 -0.02388 0.05800 0.21786 1.17421 0.81413 0.74055 0.53853 0.87159 0.94890 0.85224 -0.09217 0.16352 0.23707 1.17423 0.81436 0.73443 0.71764 0.83854 0.89260 0.96409 0.12004 0.16316 0.20398 1.17437 0.81428 0.75229 0.69807 0.66218 0.99145 0.97721 0.05179 0.20587 0.19391 1.17455 0.81367 0.78170 0.31833 0.91377 0.82423 0.79998 0.15439 0.21720 0.20613 0.50369 0.21170 0.50808 0.23872 0.50007 0.20757 0.50809 0.23872 0.51009 0.23472 0.51011 0.23464 0.51193 0.24358 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O N N C C C C C C C C H H H H H H H 0.020198 -0.254420 -0.233768 -0.161927 -0.025477 0.332621 0.107655 0.049367 -0.075536 -0.248574 -0.623076 -0.521418 -0.203948 0.284611 0.253202 0.292359 0.253198 0.255187 0.255254 0.244493 0.00000 -1.16204464e+00 1.70318191e+00 -3.32206304e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9536 4.3291 -0.8444 5.3083 -76.5110 -88.8120 -82.3558 15.0945 -1.3227 4.0335 6.0486 -6.2524 0.2038 15.0945 -1.3227 4.0335 70.6445 -24.1734 -38.3551 27.6876 6.6810 -19.5399 33.9530 -17.8984 -19.0790 8.7111 -2516.1540 -1217.6423 -170.5730 202.2619 -189.2084 57.2218 54.3487 -163.6134 43.9019 -580.1738 -452.0260 -233.7197 42.4803 -51.6693 18.9365 0 -1028.2270209 7.665E-9 6.492E-5 4.4969867,-4.6485297,0.151543,11.2223876,-0.9834176,2.9988297 C01 [X(C8H7Cl1N2O2)] -1.1620446 1.7031819 -0.3322063 @ 0.000024068 -0.000063464 0.000003354 -0.000017414 0.000019017 -0.000011557 0.000030058 -0.000053290 0.000022403 0.000112313 -0.000038848 0.000025925 0.000281335 -0.000133014 0.000049580 0.000000461 0.000018156 -0.000002692 -0.000157885 0.000005784 -0.000041713 -0.000018254 0.000108764 -0.000015319 -0.000002952 0.000110158 -0.000014099 0.000011771 -0.000097278 0.000008666 -0.000017425 0.000020913 -0.000006793 0.000028476 -0.000004648 0.000009131 -0.000230022 0.000094696 -0.000017155 0.000018687 0.000031443 -0.000005178 -0.000002720 -0.000007128 -0.000002635 -0.000012448 -0.000009748 0.000001664 -0.000001432 -0.000007582 0.000003886 -0.000007797 -0.000011479 -0.000015342 -0.000013874 -0.000005329 0.000014889 -0.000024946 0.000022878 -0.000007017 191.55079999999992 AuxInfo=1/0/N:11,12,10,13,8,6,9,7,1,5,4,3,2/CRV:3.3,4.2,5.3,6.3,7.3,8.3,10.1,12.1/rA:20ClOO1NN1C3C3C3C3C3CCC2HHHHHHH/rB:;;;;s2;s3s4;s6s7;s1s4;s6s9;s4;s2;s5s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000179735 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H7ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 191.55079999999992 0 1 AuxInfo=1/0/N:11,12,10,13,8,6,9,7,1,5,4,3,2/CRV:3.3,4.2,5.3,6.3,7.3,8.3,10.1,12.1/rA:20ClOO1NN1C3C3C3C3C3CCC2HHHHHHH/rB:;;;;s2;s3s4;s6s7;s1s4;s6s9;s4;s2;s5s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4396.inp" -scrdir="/scratch/" chk=000179735-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 000179735 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000279 0.000063 0.008581 0.002165 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.562423e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 842.6617229755 152 352 152 51 51 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.55079999999992 AuxInfo=1/0/N:11,12,10,13,8,6,9,7,1,5,4,3,2/CRV:3.3,4.2,5.3,6.3,7.3,8.3,10.1,12.1/rA:20ClOO1NN1C3C3C3C3C3CCC2HHHHHHH/rB:;;;;s2;s3s4;s6s7;s1s4;s6s9;s4;s2;s5s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.072321 0.000000 5.085611 4.925125 0.000000 2.734450 4.205055 2.354884 0.000000 7.240243 3.956649 3.502995 4.878885 0.000000 4.094454 1.378946 3.684117 2.838982 3.644065 0.000000 4.117781 3.826449 1.263034 1.463049 3.478329 2.509515 0.000000 4.621068 2.514520 2.423556 2.487746 2.627684 1.414314 1.470783 0.000000 1.812380 3.607006 3.598497 1.374637 5.429642 2.423942 2.464253 2.808693 0.000000 2.755773 2.327724 4.145653 2.427498 4.984821 1.433533 2.884200 2.465499 1.378910 0.000000 3.033790 5.686936 2.759285 1.482494 5.956373 4.321260 2.509059 3.834597 2.507457 3.791871 0.000000 6.494919 1.479888 5.399664 5.267298 3.358082 2.510529 4.528585 3.061549 4.920015 3.739392 6.729814 0.000000 6.048890 3.091253 2.789551 3.761744 1.196851 2.523447 2.436912 1.431432 4.237084 3.812424 4.945964 2.921586 0.000000 2.898982 2.499484 5.234509 3.412332 5.828097 2.184411 3.973153 3.446073 2.158881 1.088956 4.666147 3.977668 4.700088 0.000000 2.945994 6.146873 3.510454 2.134231 6.635441 4.824133 3.237761 4.472156 2.836243 4.143675 1.102322 7.253235 5.615998 4.903223 0.000000 4.122826 6.115551 2.181026 2.081784 5.642535 4.738924 2.467846 3.932365 3.365642 4.508988 1.099801 6.971907 4.781797 5.481680 1.803569 0.000000 2.943412 6.148472 3.510677 2.134259 6.636315 4.825251 3.238280 4.473164 2.835810 4.144076 1.102289 7.255101 5.616926 4.903531 1.799737 1.803591 0.000000 6.841453 2.137614 5.245338 5.387654 2.948483 2.851903 4.507571 3.087433 5.204059 4.146212 6.800778 1.101945 2.687156 4.506795 7.466087 6.942169 7.246533 0.000000 6.840960 2.137800 5.240579 5.384404 2.944217 2.850302 4.503485 3.083665 5.202480 4.145708 6.796801 1.101906 2.682708 4.507734 7.241111 6.937553 7.463794 1.807153 0.000000 7.077149 2.044097 6.477303 6.171394 4.368798 3.340431 5.556567 4.104291 5.650899 4.357861 7.650411 1.099194 4.016257 4.336176 8.129094 7.969865 8.131701 1.807323 1.807323 0.000000 C8H7ClN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.55079999999992 AuxInfo=1/0/N:11,12,10,13,8,6,9,7,1,5,4,3,2/CRV:3.3,4.2,5.3,6.3,7.3,8.3,10.1,12.1/rA:20ClOO1NN1C3C3C3C3C3CCC2HHHHHHH/rB:;;;;s2;s3s4;s6s7;s1s4;s6s9;s4;s2;s5s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 1.1149193 0.5052340 0.3492555 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= 4656 NPrTT= 23729 LenC2= 4278 LenP2D= 14654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.27D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 147 147 147 147 147 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1027.96117432748 -1027.00995458151 0.951219745979 -1027.78762369423 -0.777669112725 -1028.13767621534 -0.350052521106 -1028.18764124098 -0.049965025642 -1028.21882756695 -0.031186325973 -1028.22519199814 -0.006364431184 -1028.22671658186 -0.001524583728 -1028.22697026264 -0.000253680781 -1028.22700015954 -0.000029896895 -1028.22700252851 -0.000002368969 -1028.22700229945 0.000000229056 -1028.22700208616 0.000000213295 -1028.22700257513 -0.000000488971 -1028.22700267255 -0.000000097422 -1028.22700270390 -0.000000031353 -1028.22700271070 -0.000000006796 -1028.22700271097 -0.000000000272 -1028.22700271099 -0.000000000020 -1028.22700271101 -0.000000000018 -1028.22700271102 -0.000000000011 -1028.22700271 21 1.024279113223e+03 -4.104048546521e+03 1.208880707612e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491692. IVT= 89974 IEndB= 89974 NGot= 939524096 MDV= 871823117 LenX= 871823117 LenY= 871799572 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= 11628 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407879. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.18D-15 1.59D-09 XBig12= 4.26D+02 1.43D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.18D-15 1.59D-09 XBig12= 1.92D+02 4.28D+00. 60 vectors produced by pass 2 Test12= 8.18D-15 1.59D-09 XBig12= 1.81D+00 3.41D-01. 60 vectors produced by pass 3 Test12= 8.18D-15 1.59D-09 XBig12= 2.42D-03 6.04D-03. 51 vectors produced by pass 4 Test12= 8.18D-15 1.59D-09 XBig12= 8.65D-07 1.26D-04. 15 vectors produced by pass 5 Test12= 8.18D-15 1.59D-09 XBig12= 1.12D-10 1.41D-06. 2 vectors produced by pass 6 Test12= 8.18D-15 1.59D-09 XBig12= 1.94D-14 2.00D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 308 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.425 -7.347 130.837 0.018 -0.003 54.097 341.956 -38.351 301.404 0.051 -0.033 81.488 (Enter /mnt/data/applications/G09/g09/l716.exe) PT747.200S Sat Oct 7 08:20:16 2017 -100.74912 -18.83610 -18.75567 -14.09568 -14.01668 -10.04163 -10.03333 -10.02589 -9.97139 -9.96586 -9.95487 -9.95134 -9.94466 -9.22805 -7.05420 -7.04001 -7.03934 -1.01272 -0.97938 -0.92160 -0.83928 -0.81822 -0.78976 -0.72210 -0.70058 -0.65918 -0.62369 -0.58198 -0.53345 -0.52105 -0.48667 -0.46812 -0.45555 -0.43824 -0.42466 -0.41595 -0.39458 -0.38786 -0.38760 -0.36487 -0.36140 -0.34609 -0.32884 -0.32056 -0.31313 -0.30468 -0.29271 -0.29206 -0.24558 -0.23397 -0.21657 -0.10319 -0.06237 -0.05903 -0.02918 -0.00401 0.02341 0.06113 0.07310 0.09128 0.09438 0.09948 0.11696 0.13971 0.14337 0.15533 0.15820 0.15934 0.16674 0.19360 0.19507 0.20676 0.20865 0.22724 0.24841 0.26058 0.26574 0.26772 0.28299 0.29437 0.29738 0.29795 0.32902 0.33775 0.35038 0.35523 0.36932 0.37833 0.38619 0.38833 0.40076 0.41878 0.43371 0.46227 0.48568 0.50659 0.51506 0.52038 0.53299 0.58378 0.59695 0.62530 0.63393 0.65317 0.66820 0.67593 0.71781 0.75839 0.77099 0.78094 0.80994 0.82776 0.83868 0.84852 0.87809 0.89082 0.92704 0.95951 0.99169 1.00437 1.03656 1.04110 1.05217 1.06359 1.06497 1.09558 1.11805 1.17269 1.19419 1.21318 1.30785 1.39199 1.40574 1.66531 1.75102 5.83492 5.86585 5.88879 8.79504 22.23993 22.44686 22.48701 22.52706 22.55087 22.58772 22.66483 22.70523 31.45728 31.49954 41.50407 41.55824 217.69954 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O N N C C C C C C C C H H H H H H H 0.020152 -0.254434 -0.233761 -0.161873 -0.025478 0.332612 0.107573 0.049288 -0.075487 -0.248439 -0.623008 -0.521416 -0.203898 0.284567 0.253179 0.292322 0.253176 0.255185 0.255244 0.244496 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O N N C C C C C C C C 0.020152 -0.254434 -0.233761 -0.161873 -0.025478 0.332612 0.107573 0.049288 -0.075487 0.036129 0.175670 0.233509 -0.203898 0.00000 1.17744546e+00 -1.72478460e+00 2.62200338e-03 1.77424946e+02 -7.34697972e+00 1.30836721e+02 1.77377056e-02 -2.95214796e-03 5.40973245e+01 -7.7885 -7.1066 0.0019 0.0026 0.0030 3.4251 40.6016 79.6338 89.3814 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 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