Gaussian 09 GINC-KIMIK2063 CBGUSER 000177911 EM64L-G09RevD.01 14-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 337.39279999999985 0 1 AuxInfo=1/0/N:12,16,10,9,7,8,18,14,13,11,17,15,5,2,1,4,3,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s7;s7;s7;s1s8;s8;s6s9;s2s10;s3s11;s12;s4s13s14;s5s15s16;s9;s10;s12;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26514.inp" -scrdir="/scratch/" chk=000177911.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 000177911 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 3 0 0 0 0 0 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 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 R21 R22 R23 R24 1 2 3 4 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 14 15 16 16 11 14 15 17 18 13 23 8 9 10 11 12 13 19 14 20 15 16 21 17 17 18 18 22 1.7414 1.7297 1.7401 1.734 1.7307 1.3635 0.9726 1.4517 1.3923 1.3926 1.3949 1.395 1.3949 1.088 1.3949 1.0885 1.395 1.3947 1.0878 1.3949 1.3949 1.395 1.395 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A32 A33 A34 A35 A36 A37 13 8 8 9 7 7 11 7 7 13 7 7 14 1 1 8 8 8 16 6 6 9 2 2 10 3 3 11 12 12 18 4 4 13 5 5 15 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 23 9 10 10 11 12 12 13 19 19 14 20 20 8 15 15 16 21 21 9 17 17 10 17 17 11 18 18 18 22 22 13 14 14 15 16 16 109.2659 119.7976 119.8527 120.3497 122.3027 117.6991 119.9982 119.8241 120.1973 119.9787 119.8263 120.0617 120.112 119.3332 120.6641 120.0027 120.0045 121.1262 118.8694 118.4812 121.511 120.0078 117.6573 122.3435 119.9991 120.409 119.6008 119.9901 120.0007 118.9778 121.0216 118.8246 121.1822 119.9931 122.7328 117.2633 120.0039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 23 23 9 9 10 10 8 8 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 19 19 7 7 20 20 1 1 8 8 8 8 21 21 6 6 9 9 2 2 10 10 3 3 11 11 12 12 22 22 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 9 17 11 12 11 12 13 19 13 19 14 20 14 20 1 15 1 15 16 21 16 21 6 17 6 17 2 17 2 17 3 18 3 18 18 22 18 22 4 14 4 14 4 13 4 13 5 16 5 16 5 15 5 15 -0.0045 -179.9888 90.0041 -90.0025 -89.9323 90.0611 -179.9369 0.0322 -0.0008 179.9683 179.9368 -0.0125 0.0008 -179.9486 0.0283 179.9886 -179.965 -0.0046 -179.9839 -0.0018 0.0096 179.9917 -179.9917 -0.0071 0.0392 -179.9763 -179.9422 0.0071 0.0071 179.9565 -0.0742 179.9547 179.966 -0.0051 -0.0049 179.9921 -179.9874 0.0096 -0.0606 179.9991 179.9553 0.015 -0.007 179.9319 -179.9539 -0.015 0.0622 -179.9616 -179.9664 0.0098 179.9727 -0.0048 -0.0242 179.9983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 138 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 23 23 23 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= 9591 NPrTT= 46141 LenC2= 7739 LenP2D= 23868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.21D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00642 0.00688 0.01502 0.01949 0.02030 0.02149 0.02153 0.02155 0.02156 0.02157 0.02157 0.02158 0.02158 0.02162 0.02167 0.02174 0.02179 0.02292 0.02460 0.02859 0.13779 0.15278 0.15977 0.15999 0.16134 0.17054 0.19999 0.22617 0.23332 0.23840 0.23956 0.24538 0.24800 0.24944 0.25015 0.25202 0.25365 0.26227 0.28147 0.30084 0.31141 0.31810 0.32431 0.32714 0.35045 0.35082 0.35156 0.35184 0.38068 0.39712 0.42119 0.42837 0.43439 0.44817 0.45767 0.46488 0.47027 0.47413 0.49198 0.50178 0.52418 0.53071 0.70788 RFO step: Lambda=-9.99477733D-07. 1 2 0.00084829 0.00000047 0.00000031 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A34 A35 A36 A37 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 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3.43100 3.42194 3.40116 3.39436 3.41607 2.63624 1.87025 2.82257 2.67508 2.67845 2.68678 2.68661 2.66808 2.07007 2.66180 2.06590 2.68023 2.65701 2.06756 2.68431 2.66247 2.67121 2.66015 2.06541 1.93740 2.12433 2.07906 2.07865 2.16963 2.06718 2.04637 2.10719 2.09299 2.08294 2.09101 2.10590 2.08581 2.09669 2.06324 2.12211 2.12956 2.06987 2.08342 2.14160 2.04364 2.09793 2.06152 2.10065 2.12101 2.10745 2.09523 2.08047 2.08554 2.10858 2.08900 2.08028 2.13234 2.07057 2.11222 2.06876 2.10220 -0.03472 3.11399 0.88684 -2.25292 -2.30649 0.83692 3.09584 -0.03334 0.00598 -3.12320 -3.09712 0.07744 -0.00590 -3.11453 0.06799 -3.12593 -3.07541 0.01386 3.12993 0.01656 -0.00996 -3.12334 -3.13726 -0.00299 -0.00800 3.12627 -3.13329 0.00291 -0.02429 3.11191 -0.04713 3.08493 -3.13736 -0.00530 -0.00252 -3.13174 3.11064 -0.01858 -0.00624 3.13456 -3.14091 -0.00011 -0.00620 3.13622 3.14091 0.00014 -0.01668 3.12438 3.13438 -0.00774 -3.13053 0.01159 -0.00117 3.14095 0.00005 -0.00009 0.00005 0.00006 -0.00014 0.00004 0.00003 0.00007 -0.00006 0.00001 0.00013 0.00000 0.00007 0.00000 -0.00001 -0.00001 -0.00046 -0.00003 0.00002 -0.00001 0.00014 0.00011 0.00005 0.00001 0.00007 -0.00002 0.00000 0.00002 -0.00008 0.00016 -0.00007 0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00019 -0.00024 0.00006 0.00000 -0.00004 0.00004 0.00006 -0.00005 -0.00001 0.00008 -0.00004 -0.00004 -0.00026 0.00015 0.00012 0.00003 0.00003 -0.00006 0.00004 -0.00004 0.00000 -0.00003 0.00016 -0.00013 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00005 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00003 0.00002 0.00002 0.00003 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00002 0.00006 0.00002 0.00000 0.00001 0.00004 0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00005 -0.00002 -0.00048 -0.00044 -0.00017 -0.00031 -0.00012 -0.00027 0.00002 0.00015 -0.00002 0.00011 -0.00002 -0.00011 0.00002 -0.00007 0.00007 -0.00011 0.00022 0.00004 0.00009 0.00007 -0.00005 -0.00006 0.00008 0.00004 -0.00005 -0.00009 0.00000 -0.00004 0.00009 0.00005 -0.00006 -0.00017 0.00012 0.00000 0.00003 0.00000 0.00004 0.00001 -0.00004 -0.00009 0.00000 -0.00005 -0.00004 0.00001 0.00000 0.00005 -0.00004 -0.00014 0.00008 -0.00003 -0.00009 0.00001 -0.00006 0.00004 0.00016 -0.00046 0.00053 0.00032 -0.00060 0.00009 0.00006 0.00014 -0.00014 0.00001 0.00042 -0.00009 0.00016 -0.00002 -0.00005 0.00000 -0.00071 -0.00006 0.00006 -0.00006 0.00048 0.00027 0.00007 0.00003 0.00041 -0.00005 -0.00007 0.00015 -0.00041 0.00063 -0.00021 -0.00003 0.00019 -0.00016 0.00004 0.00011 -0.00016 0.00034 -0.00027 -0.00001 0.00009 -0.00037 0.00028 0.00015 -0.00007 -0.00008 0.00028 -0.00007 -0.00021 -0.00045 0.00004 0.00041 0.00020 0.00025 -0.00045 0.00010 -0.00023 0.00012 -0.00011 0.00060 -0.00049 -0.00065 -0.00049 0.00037 0.00045 0.00119 0.00127 0.00069 0.00042 -0.00013 -0.00039 -0.00041 -0.00029 0.00038 0.00050 -0.00105 0.00052 -0.00113 0.00045 -0.00020 -0.00004 -0.00013 0.00003 -0.00013 -0.00029 0.00014 -0.00002 0.00006 -0.00023 -0.00005 -0.00034 0.00037 0.00118 -0.00119 -0.00039 -0.00024 0.00045 -0.00041 0.00028 0.00035 0.00029 0.00050 0.00044 -0.00055 -0.00048 -0.00025 -0.00018 0.00015 0.00080 -0.00065 0.00001 0.00094 0.00030 0.00026 -0.00037 0.00013 -0.00051 0.00053 0.00034 -0.00063 0.00010 0.00008 0.00017 -0.00012 0.00003 0.00045 -0.00009 0.00016 -0.00001 -0.00005 0.00001 -0.00071 -0.00004 0.00007 -0.00005 0.00054 0.00029 0.00007 0.00004 0.00045 -0.00003 -0.00010 0.00017 -0.00040 0.00062 -0.00022 -0.00004 0.00021 -0.00017 0.00004 0.00013 -0.00017 0.00036 -0.00028 -0.00002 0.00010 -0.00039 0.00028 0.00015 -0.00007 -0.00008 0.00029 -0.00007 -0.00023 -0.00045 0.00001 0.00044 0.00020 0.00026 -0.00047 0.00011 -0.00024 0.00013 -0.00013 0.00064 -0.00051 -0.00114 -0.00093 0.00021 0.00014 0.00107 0.00101 0.00071 0.00057 -0.00015 -0.00029 -0.00044 -0.00041 0.00040 0.00043 -0.00098 0.00042 -0.00092 0.00048 -0.00012 0.00003 -0.00018 -0.00003 -0.00004 -0.00025 0.00010 -0.00011 0.00006 -0.00027 0.00004 -0.00029 0.00032 0.00100 -0.00108 -0.00039 -0.00022 0.00045 -0.00038 0.00029 0.00031 0.00019 0.00050 0.00039 -0.00058 -0.00047 -0.00025 -0.00013 0.00011 0.00066 -0.00057 -0.00002 0.00085 0.00032 0.00020 -0.00033 3.43112 3.42143 3.40170 3.39470 3.41544 2.63634 1.87033 2.82274 2.67496 2.67848 2.68723 2.68652 2.66824 2.07006 2.66175 2.06591 2.67952 2.65696 2.06763 2.68426 2.66301 2.67151 2.66022 2.06545 1.93785 2.12430 2.07896 2.07882 2.16923 2.06780 2.04615 2.10715 2.09320 2.08277 2.09105 2.10603 2.08564 2.09705 2.06295 2.12209 2.12966 2.06947 2.08370 2.14174 2.04357 2.09785 2.06181 2.10058 2.12078 2.10701 2.09524 2.08091 2.08574 2.10884 2.08853 2.08038 2.13210 2.07071 2.11209 2.06940 2.10169 -0.03585 3.11305 0.88705 -2.25279 -2.30542 0.83793 3.09656 -0.03277 0.00584 -3.12349 -3.09756 0.07704 -0.00550 -3.11409 0.06701 -3.12551 -3.07632 0.01434 3.12982 0.01659 -0.01014 -3.12337 -3.13730 -0.00324 -0.00790 3.12616 -3.13323 0.00264 -0.02425 3.11162 -0.04681 3.08593 -3.13844 -0.00570 -0.00274 -3.13129 3.11026 -0.01829 -0.00593 3.13475 -3.14040 0.00028 -0.00678 3.13575 3.14066 0.00001 -0.01657 3.12504 3.13381 -0.00776 -3.12967 0.01190 -0.00096 3.14061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000462 0.000075 0.002879 0.000848 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.197048e-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 R21 R22 R23 R24 1 2 3 4 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 14 15 16 16 11 14 15 17 18 13 23 8 9 10 11 12 13 19 14 20 15 16 21 17 17 18 18 22 1.8156 1.8108 1.7998 1.7962 1.8077 1.395 0.9897 1.4936 1.4156 1.4174 1.4218 1.4217 1.4119 1.0954 1.4086 1.0932 1.4183 1.406 1.0941 1.4205 1.4089 1.4135 1.4077 1.093 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-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 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 A34 A35 A36 A37 13 8 8 9 7 7 11 7 7 13 7 7 14 1 1 8 8 8 16 6 6 9 2 2 10 3 3 11 12 12 18 4 4 13 5 5 15 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 23 9 10 10 11 12 12 13 19 19 14 20 20 8 15 15 16 21 21 9 17 17 10 17 17 11 18 18 18 22 22 13 14 14 15 16 16 111.0047 121.7153 119.1215 119.0979 124.3107 118.4406 117.2486 120.7331 119.9194 119.3438 119.806 120.6593 119.508 120.1316 118.2147 121.5881 122.0147 118.5946 119.3711 122.7045 117.0918 120.2024 118.1164 120.3582 121.5246 120.7481 120.0476 119.2021 119.4926 120.8128 119.6908 119.191 122.1739 118.6351 121.0215 118.5312 120.4473 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 23 23 9 9 10 10 8 8 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 19 19 7 7 20 20 1 1 8 8 8 8 21 21 6 6 9 9 2 2 10 10 3 3 11 11 12 12 22 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 9 17 11 12 11 12 13 19 13 19 14 20 14 20 1 15 1 15 16 21 16 21 6 17 6 17 2 17 2 17 3 18 3 18 18 22 18 22 4 14 4 14 4 13 4 13 5 16 5 16 5 15 5 -1.9891 178.4183 50.8124 -129.083 -132.1524 47.9522 177.3788 -1.9104 0.3429 -178.9463 -177.4521 4.4371 -0.3383 -178.4492 3.8956 -179.1024 -176.2079 0.7941 179.3319 0.9488 -0.5709 -178.954 -179.7516 -0.1712 -0.4584 179.122 -179.5242 0.1667 -1.3915 178.2994 -2.7001 176.7536 -179.7576 -0.3039 -0.1445 -179.4355 178.2264 -1.0646 -0.3573 179.5969 -179.9606 -0.0065 -0.3553 179.6919 179.9606 0.0079 -0.9555 179.0139 179.587 -0.4437 -179.3659 0.664 -0.0669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 337.39279999999985 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-0.26663 0.11273 0.84707 -0.11890 -0.07765 -0.28051 -0.50047 0.16359 0.02003 -0.06221 0.06781 -0.00310 0.30711 -0.00301 0.00184 -0.00093 -0.01244 -0.00736 -0.00285 -0.02033 0.00523 -0.00085 -0.00026 0.01401 0.01076 0.02097 -0.02441 0.01207 -0.02171 -0.06563 0.00189 -0.05450 0.00035 -0.01180 0.03302 0.01835 -0.00339 -0.05493 0.01646 -0.06609 0.02089 0.00300 0.03177 -0.00665 0.00354 -0.01121 -0.00496 -0.01301 0.00054 -0.01083 0.00018 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74383 1.22401 0.97487 1.00914 1.09433 0.92075 1.80030 1.80208 1.78579 0.22694 0.22729 0.22817 0.89902 0.91560 0.71346 0.84985 0.94228 0.58514 0.74382 1.22403 0.97462 1.00954 1.09271 0.91946 1.79979 1.78642 1.80228 0.22697 0.22815 0.22746 0.89249 0.72157 0.91639 0.85186 0.59712 0.95366 0.74383 1.22401 0.97481 1.00937 1.09461 0.91634 1.79614 1.80219 1.78983 0.22735 0.22745 0.22789 0.84541 0.91544 0.76478 0.77215 0.94986 0.65881 0.74383 1.22402 0.97466 1.00953 1.09393 0.91301 1.78178 1.80429 1.80221 0.22863 0.22656 0.22751 0.66135 0.95058 0.91511 0.50505 0.92407 0.95064 0.74383 1.22403 0.97463 1.00961 1.09266 0.91789 1.78286 1.80231 1.80329 0.22839 0.22747 0.22675 0.67655 0.91666 0.93664 0.51887 0.95387 0.91709 1.13224 0.85948 0.94884 0.88110 1.18826 0.98246 1.31114 0.38525 0.19478 0.51503 1.17426 0.81382 0.75425 0.38962 0.91826 0.93209 0.79341 -0.17315 -0.21427 0.22257 1.17425 0.81375 0.75439 0.36679 0.92785 0.80129 0.91871 -0.16067 0.22543 -0.27226 1.17425 0.81398 0.74230 0.55463 0.90496 0.93616 0.82841 0.10387 0.28051 0.26926 1.17429 0.81395 0.74656 0.53168 0.90083 0.94494 0.80525 0.06298 0.20596 0.22453 1.17432 0.81376 0.73510 0.71541 0.91789 0.85846 0.83020 0.02116 0.25343 0.03757 1.17435 0.81397 0.75450 0.52709 0.93052 0.76723 0.93502 0.10952 0.23370 0.13775 1.17434 0.81392 0.77507 0.21991 0.92625 0.82318 0.82651 -0.13129 -0.13006 0.17322 1.17433 0.81388 0.74449 0.62726 0.92867 0.83056 0.84595 -0.00243 -0.12560 0.24271 1.17430 0.81385 0.73601 0.65088 0.89254 0.86885 0.85023 -0.06351 0.23801 -0.09643 1.17434 0.81403 0.75324 0.50569 0.92475 0.77384 0.93574 -0.00374 0.22170 0.11670 1.17424 0.81392 0.73114 0.71358 0.80007 0.93943 0.89213 -0.03403 0.07190 0.25559 1.17432 0.81390 0.74228 0.65868 0.80910 0.85286 0.94630 -0.04511 0.24264 -0.01904 0.51585 0.23899 0.51260 0.21062 0.51553 0.21503 0.51393 0.21837 0.49072 0.14170 -1.7020 1.9919 2.2357 3.4442 -159.1402 -128.9304 -134.0367 1.6565 -3.7547 0.2390 -18.4377 11.7720 6.6657 1.6565 -3.7547 0.2390 -3.9957 84.8530 79.7726 19.9622 8.1507 30.7418 2.0218 17.7652 20.6370 0.6407 -9434.6974 -985.8546 -1150.3001 87.8364 -120.0370 216.9783 -2.0686 -134.3673 1.9103 -1740.3325 -1686.0272 -405.4801 4.5882 -28.1154 54.0851 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.39279999999985 AuxInfo=1/0/N:12,16,10,9,7,8,18,14,13,11,17,15,5,2,1,4,3,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s7;s7;s7;s1s8;s8;s6s9;s2s10;s3s11;s12;s4s13s14;s5s15s16;s9;s10;s12;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.810964 0.000000 3.198174 9.139702 0.000000 6.846942 3.280862 9.753563 0.000000 5.580056 9.474368 3.246482 10.786041 0.000000 5.048785 5.199688 7.939726 2.949954 9.407122 0.000000 3.194317 4.097766 5.379111 4.645879 6.151328 3.749922 0.000000 2.812392 5.270801 4.136728 6.138523 4.660169 5.004051 1.493642 0.000000 3.222513 4.616454 5.826557 4.100678 7.022781 2.463327 1.415591 2.541245 0.000000 4.333245 2.768963 6.464573 4.126237 6.924314 4.220665 1.417376 2.510081 2.442195 0.000000 1.815606 6.440177 2.803779 7.068313 4.122223 5.548774 2.578087 1.421783 3.206111 3.711259 0.000000 4.114483 5.561514 4.615990 6.896335 4.085146 6.051351 2.504957 1.421695 3.661643 3.033978 2.427681 0.000000 4.361568 4.113507 7.180428 2.780825 8.405406 1.395039 2.457665 3.835102 1.411889 2.826516 4.574516 4.839739 0.000000 5.225587 1.810811 7.698831 2.811870 8.317063 3.688027 2.444945 3.804424 2.805978 1.408566 4.931989 4.376525 2.433309 0.000000 2.782614 7.612861 1.799818 8.452272 2.810638 6.896636 3.873302 2.479041 4.561857 4.899652 1.418315 2.816240 5.953625 6.207836 0.000000 4.632680 6.867618 4.104873 8.297033 2.771330 7.302317 3.816146 2.473370 4.887887 4.394218 2.818992 1.406028 6.152644 5.761783 2.448749 0.000000 5.260114 2.800525 8.031400 1.796218 8.992321 2.401837 2.849915 4.342540 2.455402 2.458538 5.304156 5.141968 1.420477 1.408916 6.673669 6.534128 0.000000 4.101602 7.787611 2.790203 8.983800 1.807707 7.661823 4.344887 2.852813 5.246487 5.164532 2.442546 2.430497 6.617540 6.545602 1.413545 1.407688 7.188922 0.000000 2.855010 5.711828 5.336806 4.950801 6.779461 2.711325 2.179628 2.766130 1.095433 3.437406 3.025143 3.934132 2.170081 3.901308 4.274038 4.959084 3.443294 5.090314 0.000000 4.794608 2.874034 6.515469 4.978811 6.613829 5.313175 2.187326 2.727564 3.439895 1.093227 3.923614 2.856198 3.919343 2.167054 4.901668 4.079733 3.440071 4.955344 4.351546 0.000000 4.980245 4.984238 5.709936 6.527463 4.935045 6.049993 2.680065 2.169614 3.846252 2.792610 3.418997 1.094106 4.798231 3.996996 3.910150 2.164021 4.870844 3.419442 4.315048 2.523254 0.000000 5.725430 7.329590 4.958149 8.972270 2.884097 8.146417 4.683263 3.463153 5.784855 5.076800 3.911946 2.178495 6.980424 6.400721 3.435805 1.092968 7.257122 2.168023 5.904311 4.631588 2.502609 0.000000 4.704197 6.034917 7.492306 3.939326 9.119589 0.989693 3.933498 4.974874 2.526748 4.691838 5.316037 6.079762 1.978739 4.408577 6.593556 7.221661 3.245462 7.436999 2.348831 5.772945 6.216101 8.105942 0.000000 0.5484788 0.1146054 0.1011120 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= 210 210 211 211 211 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 9591 NPrTT= 46141 LenC2= 7670 LenP2D= 23529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.40D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 208 208 208 208 210 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -2834.32746862696 -2834.30535323394 0.022115393020 -2834.51169523779 -0.206342003845 -2834.55219272734 -0.040497489554 -2834.63345669356 -0.081263966224 -2834.63532048003 -0.001863786463 -2834.63626310808 -0.000942628052 -2834.63631398349 -0.000050875407 -2834.63631783357 -0.000003850086 -2834.63665974988 -0.000341916309 -2834.63666014982 -0.000000399938 -2834.63665986973 0.000000280085 -2834.63666055474 -0.000000685004 -2834.63666056792 -0.000000013177 -2834.63666056919 -0.000000001272 -2834.63666056943 -0.000000000237 -2834.63666056936 0.000000000064 -2834.63666056939 -0.000000000024 -2834.63666057 18 2.826996744551e+03 -1.041073988577e+04 2.899105944356e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206031. IVT= 180056 IEndB= 180056 NGot= 402653184 MDV= 49610234 LenX= 49610234 LenY= 49556893 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.69604252e-01 7.83664901e-01 8.79589082e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.011829568 -0.000690614 -0.028139458 0.020140586 -0.030303143 -0.000499147 -0.018331142 -0.000944075 -0.024842929 0.033929221 0.001684575 -0.002497994 -0.036925076 -0.000273185 0.002233309 0.029600756 0.006702616 -0.002082833 0.008435535 0.002038414 -0.005131971 -0.001036536 -0.000334104 0.006713488 -0.005324627 -0.000392487 0.001264263 -0.003906002 -0.010903146 0.001269962 -0.004286150 0.000393393 0.013704633 -0.007789616 0.000347575 0.009106340 -0.016581724 0.001105852 0.001304389 -0.016982633 0.015942589 0.000963602 -0.001548014 0.000110006 0.003444090 0.002611393 0.000413764 0.011424676 -0.001685177 -0.001074563 -0.000002466 0.019105722 0.000440454 0.008658380 -0.003628675 0.005024781 -0.000271401 -0.000965589 -0.003164581 -0.000180521 0.004850923 -0.000055946 0.001111656 -0.005015041 -0.000026496 0.002671501 -0.006497702 0.013958320 -0.000221567 0.036925076 0.011477503 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2834.65861079803 -2834.65885025475 -0.000239456720 -2834.65884770844 0.000002546313 -2834.65885214189 -0.000004433450 -2834.65913695121 -0.000284809321 -2834.65913668194 0.000000269265 -2834.65913655520 0.000000126745 -2834.65913736639 -0.000000811195 -2834.65913740024 -0.000000033848 -2834.65913740069 -0.000000000450 -2834.65913740077 -0.000000000083 -2834.65913740078 -0.000000000001 -2834.65913740 12 2.825639277351e+03 -1.031779250745e+04 2.853404880036e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206031. IVT= 180056 IEndB= 180056 NGot= 402653184 MDV= 49610234 LenX= 49610234 LenY= 49556893 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= 26565 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.732179 -100.731990 -100.729784 -100.720697 -100.718674 -18.821446 -10.007854 -10.006967 -10.006880 -10.003361 -9.993605 -9.989548 -9.966738 -9.957794 -9.951239 -9.948840 -9.940610 -9.938941 -9.211168 -9.210850 -9.208668 -9.199608 -9.197408 -7.037341 -7.037332 -7.034895 -7.025790 -7.023880 -7.023266 -7.022785 -7.022296 -7.021809 -7.020629 -7.019907 -7.011561 -7.010901 -7.009420 -7.008331 -1.003611 -0.868141 -0.845961 -0.821340 -0.804865 -0.790185 -0.785808 -0.776107 -0.722136 -0.698593 -0.694573 -0.675330 -0.602998 -0.596638 -0.581444 -0.554828 -0.516084 -0.492289 -0.481159 -0.465815 -0.460529 -0.441222 -0.422938 -0.420513 -0.414319 -0.404098 -0.400089 -0.386865 -0.374282 -0.367751 -0.361810 -0.345686 -0.340389 -0.332262 -0.324479 -0.309797 -0.307792 -0.300774 -0.297188 -0.291296 -0.291004 -0.274922 -0.270124 -0.251101 -0.247687 -0.232275 -0.222731 -0.095231 -0.083783 -0.079234 -0.062688 -0.056134 -0.050797 -0.017462 -0.000787 0.007538 0.012026 0.052640 0.072928 0.090813 0.096888 0.119494 0.139618 0.152122 0.153328 0.161394 0.186130 0.188872 0.196782 0.207625 0.227908 0.244102 0.253132 0.259127 0.273898 0.289189 0.302392 0.304097 0.311383 0.318631 0.330849 0.331144 0.337610 0.344601 0.347213 0.353015 0.353707 0.355887 0.362817 0.366959 0.370582 0.386025 0.393694 0.394836 0.413303 0.421084 0.431081 0.461310 0.463769 0.476210 0.482962 0.491646 0.502283 0.509641 0.517125 0.522069 0.540942 0.543293 0.580300 0.592715 0.600070 0.611485 0.626383 0.633710 0.636877 0.650346 0.663298 0.684986 0.689367 0.693833 0.702946 0.716090 0.720292 0.725731 0.739394 0.742081 0.754786 0.770913 0.790394 0.842464 0.845929 0.876436 0.878518 0.907708 0.915197 0.930152 0.939010 0.963910 0.969582 0.982480 1.013897 1.031326 1.058065 1.095051 1.113664 1.135922 1.172157 1.190533 1.200614 1.217479 1.305822 1.359370 1.410307 1.695833 5.823610 5.830506 5.847572 5.848653 5.859326 5.863090 5.878907 5.881295 5.886470 5.888324 5.894147 5.906167 5.908974 5.948131 5.977253 8.681518 8.746122 8.848646 8.906048 8.933032 22.190453 22.372004 22.505175 22.523423 22.530308 22.576230 22.620007 22.643114 22.657633 22.660474 22.745705 22.759253 41.491322 217.571189 217.643285 217.761021 217.820808 217.850499 137.016791 137.016822 137.016858 137.016859 137.016880 29.116580 15.955347 15.955291 15.956156 15.955746 15.955671 15.954953 15.953885 15.954323 15.954309 15.954162 15.953254 15.953430 21.398208 21.398343 21.398285 21.398259 21.398523 20.478649 20.478395 20.478663 20.478690 20.478529 20.497444 20.497937 20.498194 20.498662 20.497847 20.498296 20.497804 20.498201 20.497967 20.498978 2.573615 1.890238 1.952051 2.458394 2.326949 2.784579 2.672327 2.282798 2.136274 2.131081 2.085137 2.169436 1.762797 1.842319 1.759507 1.779136 1.757680 1.468913 1.517360 1.664768 1.504514 2.041387 1.933893 1.783277 1.881742 1.210096 1.217166 1.894946 1.764023 1.827678 1.688885 1.703510 1.776388 2.154889 1.661517 1.996400 2.216290 2.186139 2.300100 2.267682 2.192728 2.621978 2.562717 1.897267 1.882510 1.786634 1.826738 1.659981 2.267097 2.046949 1.705781 2.629377 1.803253 2.785113 3.056396 2.958444 1.470504 1.946848 1.914613 1.674621 1.304307 1.528928 1.469442 2.053587 1.521012 1.342214 1.178168 1.225210 1.259593 1.684193 1.284780 1.711007 1.391549 1.605159 1.578331 1.437505 1.543010 1.599132 1.745956 1.859074 2.107605 1.769291 2.077070 1.865141 1.825913 2.009532 1.770106 2.091323 2.088629 1.678474 2.241423 2.100737 1.980842 1.773015 1.876709 2.170113 2.003196 2.099902 1.988705 2.168080 2.059674 2.402201 2.584970 2.481327 2.602142 2.952913 2.785522 1.803379 2.753815 3.086508 2.977509 2.962236 2.982351 3.012782 3.021078 3.042225 2.950624 3.017424 2.942124 2.838030 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19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74385 1.22399 0.97505 1.00942 1.09500 0.92340 1.80103 1.80077 1.78540 0.22706 0.22765 0.22865 0.90583 0.89593 0.70272 0.88179 0.93165 0.62621 0.74384 1.22400 0.97486 1.00988 1.09320 0.92460 1.79858 1.78788 1.80082 0.22739 0.22849 0.22780 0.87306 0.73421 0.89522 0.85847 0.67217 0.93582 0.74385 1.22399 0.97508 1.00946 1.09751 0.91651 1.79529 1.80069 1.79109 0.22762 0.22767 0.22808 0.83197 0.89515 0.77690 0.77901 0.92321 0.71526 0.74385 1.22400 0.97496 1.00963 1.09717 0.91371 1.78045 1.80410 1.80257 0.22903 0.22681 0.22752 0.64011 0.94546 0.91896 0.52558 0.93521 0.95607 0.74385 1.22400 0.97490 1.00986 1.09446 0.92127 1.78154 1.80260 1.80307 0.22889 0.22758 0.22708 0.65439 0.91871 0.93005 0.54673 0.96274 0.93630 1.13231 0.85941 0.95162 0.89590 1.16953 1.01192 1.27218 0.39225 0.24085 0.48270 1.17434 0.81391 0.75302 0.42736 0.89424 0.90427 0.80770 -0.16865 -0.25294 0.20545 1.17433 0.81385 0.75232 0.42880 0.90777 0.80820 0.89018 -0.15088 0.17843 -0.27473 1.17429 0.81402 0.74202 0.56693 0.89631 0.92090 0.82691 0.11343 0.24433 0.26997 1.17432 0.81399 0.74611 0.56033 0.89437 0.92581 0.81300 0.07612 0.19811 0.23806 1.17444 0.81380 0.73298 0.75993 0.90243 0.84470 0.79449 0.03589 0.23899 0.02551 1.17438 0.81399 0.75372 0.55849 0.92660 0.78169 0.90594 0.10623 0.22735 0.13914 1.17442 0.81395 0.77243 0.27760 0.91307 0.80753 0.81874 -0.11941 -0.06997 0.16105 1.17445 0.81391 0.74070 0.67435 0.90730 0.80469 0.83465 -0.02934 -0.07758 0.20768 1.17440 0.81390 0.73365 0.68831 0.87029 0.85235 0.83598 -0.06054 0.20365 -0.04018 1.17437 0.81407 0.75366 0.51869 0.91498 0.79131 0.91420 0.00845 0.21008 0.12855 1.17436 0.81395 0.73031 0.73876 0.77522 0.92015 0.87806 -0.02402 0.07116 0.23785 1.17445 0.81393 0.74180 0.67993 0.77725 0.85152 0.91835 -0.02589 0.20691 -0.02636 0.51128 0.23069 0.51017 0.21012 0.51274 0.21970 0.50963 0.22342 0.48135 0.14995 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl Cl Cl Cl O C C C C C C C C C C C C H H H H H 0.014601 -0.010283 0.041664 0.044833 0.012004 -0.408681 0.441312 0.471715 -0.569111 -0.440216 -0.323156 -0.387540 0.450576 -0.050823 -0.071812 -0.228349 -0.315796 -0.111884 0.258028 0.279704 0.267558 0.266953 0.368703 0.00000 -6.44850303e-01 5.39548710e-01 5.84704838e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6390 1.3714 1.4862 2.6031 -161.2143 -129.7675 -134.4878 5.1976 -5.9896 -4.7599 -19.3911 12.0557 7.3354 5.1976 -5.9896 -4.7599 3.7602 16.5105 29.5488 24.3124 -13.6881 12.0609 4.3471 -8.5929 -4.0098 0.5265 -10106.8763 -1072.6536 -1220.5536 261.0185 -238.9947 371.0875 308.4483 -263.8052 327.2935 -1843.6038 -1805.4591 -398.8317 103.2241 -100.2180 123.1709 0 -2834.6591374 6.351E-9 1.177E-4 -14.4168265,8.9631349,5.4536915,3.8643115,-4.4531562,-3.5388561 C01 [X(C12H5Cl5O1)] -0.6448503 0.5395487 0.5847048 @ -0.000100015 0.000060452 -0.000075490 -0.000013992 0.000096893 -0.000038428 0.000061348 0.000047853 -0.000104909 0.000064075 -0.000010637 0.000016224 0.000130289 0.000027548 -0.000065410 0.000018344 -0.000016722 0.000007112 0.000114032 0.000089300 -0.000062372 0.000069033 -0.000077096 0.000241994 -0.000141782 -0.000072068 0.000054532 -0.000014676 0.000051278 -0.000028576 -0.000404189 -0.000063621 -0.000038818 -0.000163631 0.000031663 -0.000006625 0.000018485 -0.000008762 -0.000019849 -0.000045522 -0.000266736 0.000103044 0.000468183 -0.000028766 -0.000015704 0.000216426 -0.000010019 -0.000059866 0.000012117 0.000169644 -0.000057598 -0.000340475 -0.000083292 0.000200801 0.000017837 0.000006229 -0.000008822 0.000027004 -0.000004826 -0.000007787 0.000045952 0.000003869 -0.000006087 -0.000043884 0.000009621 -0.000006592 0.000005043 0.000048195 -0.000020772 337.39279999999985 AuxInfo=1/0/N:12,16,10,9,7,8,18,14,13,11,17,15,5,2,1,4,3,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s7;s7;s7;s1s8;s8;s6s9;s2s10;s3s11;s12;s4s13s14;s5s15s16;s9;s10;s12;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000177911 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C12H5Cl5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 337.39279999999985 0 1 AuxInfo=1/0/N:12,16,10,9,7,8,18,14,13,11,17,15,5,2,1,4,3,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s7;s7;s7;s1s8;s8;s6s9;s2s10;s3s11;s12;s4s13s14;s5s15s16;s9;s10;s12;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27727.inp" -scrdir="/scratch/" chk=000177911-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000177911 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 3 0 0 0 0 0 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 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| 0.000489 0.000122 0.015200 0.004994 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.127471e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1804.0892866929 230 512 230 85 85 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 23 23 23 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 0 0 0 337.39279999999985 AuxInfo=1/0/N:12,16,10,9,7,8,18,14,13,11,17,15,5,2,1,4,3,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s7;s7;s7;s1s8;s8;s6s9;s2s10;s3s11;s12;s4s13s14;s5s15s16;s9;s10;s12;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.810964 0.000000 3.198174 9.139702 0.000000 6.846941 3.280862 9.753563 0.000000 5.580055 9.474367 3.246482 10.786041 0.000000 5.048785 5.199687 7.939726 2.949953 9.407122 0.000000 3.194317 4.097766 5.379111 4.645879 6.151327 3.749922 0.000000 2.812392 5.270800 4.136728 6.138523 4.660168 5.004052 1.493642 0.000000 3.222513 4.616454 5.826557 4.100678 7.022781 2.463328 1.415591 2.541245 0.000000 4.333245 2.768962 6.464574 4.126237 6.924313 4.220665 1.417376 2.510081 2.442195 0.000000 1.815605 6.440177 2.803780 7.068312 4.122223 5.548774 2.578086 1.421782 3.206111 3.711259 0.000000 4.114483 5.561513 4.615990 6.896335 4.085146 6.051351 2.504957 1.421695 3.661642 3.033978 2.427681 0.000000 4.361568 4.113507 7.180428 2.780825 8.405406 1.395039 2.457665 3.835103 1.411889 2.826516 4.574516 4.839739 0.000000 5.225587 1.810811 7.698831 2.811870 8.317063 3.688026 2.444946 3.804424 2.805978 1.408566 4.931989 4.376525 2.433309 0.000000 2.782613 7.612861 1.799818 8.452272 2.810638 6.896637 3.873302 2.479041 4.561857 4.899653 1.418316 2.816240 5.953626 6.207837 0.000000 4.632679 6.867617 4.104873 8.297033 2.771330 7.302317 3.816146 2.473370 4.887886 4.394218 2.818992 1.406028 6.152644 5.761783 2.448750 0.000000 5.260114 2.800524 8.031400 1.796218 8.992321 2.401837 2.849915 4.342540 2.455402 2.458537 5.304156 5.141968 1.420477 1.408915 6.673669 6.534127 0.000000 4.101602 7.787611 2.790204 8.983801 1.807707 7.661824 4.344887 2.852813 5.246487 5.164532 2.442547 2.430497 6.617540 6.545603 1.413546 1.407688 7.188922 0.000000 2.855010 5.711828 5.336807 4.950800 6.779461 2.711324 2.179629 2.766130 1.095434 3.437406 3.025144 3.934133 2.170081 3.901308 4.274039 4.959085 3.443293 5.090315 0.000000 4.794608 2.874033 6.515469 4.978811 6.613829 5.313175 2.187326 2.727564 3.439895 1.093227 3.923614 2.856198 3.919343 2.167055 4.901669 4.079734 3.440071 4.955345 4.351546 0.000000 4.980245 4.984238 5.709936 6.527463 4.935044 6.049992 2.680065 2.169614 3.846251 2.792611 3.418997 1.094106 4.798231 3.996997 3.910151 2.164021 4.870843 3.419442 4.315049 2.523254 0.000000 5.725430 7.329589 4.958149 8.972270 2.884097 8.146416 4.683262 3.463152 5.784854 5.076799 3.911946 2.178494 6.980423 6.400721 3.435806 1.092968 7.257122 2.168022 5.904311 4.631588 2.502609 0.000000 4.704198 6.034917 7.492307 3.939325 9.119589 0.989694 3.933499 4.974874 2.526749 4.691838 5.316037 6.079763 1.978739 4.408577 6.593556 7.221661 3.245462 7.437000 2.348830 5.772945 6.216101 8.105941 0.000000 C12H5Cl5O 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 0 0 0 337.39279999999985 AuxInfo=1/0/N:12,16,10,9,7,8,18,14,13,11,17,15,5,2,1,4,3,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s7;s7;s7;s1s8;s8;s6s9;s2s10;s3s11;s12;s4s13s14;s5s15s16;s9;s10;s12;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.5484789 0.1146054 0.1011120 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= 9591 NPrTT= 46141 LenC2= 7670 LenP2D= 23529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.40D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 208 208 210 211 211 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -2834.39128324071 -2834.36136157042 0.029921670296 -2834.52864582382 -0.167284253402 -2834.58267711821 -0.054031294387 -2834.65566716176 -0.072990043549 -2834.65777555764 -0.002108395880 -2834.65885003947 -0.001074481839 -2834.65890666110 -0.000056621630 -2834.65891103084 -0.000004369740 -2834.65912626130 -0.000215230453 -2834.65912595990 0.000000301400 -2834.65912622791 -0.000000268008 -2834.65912674444 -0.000000516537 -2834.65912676351 -0.000000019070 -2834.65912676515 -0.000000001633 -2834.65912676528 -0.000000000133 -2834.65912676535 -0.000000000072 -2834.65912676533 0.000000000015 -2834.65912677 18 2.825639468626e+03 -1.031779325691e+04 2.853405374829e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206399. IVT= 180424 IEndB= 180424 NGot= 402653184 MDV= 49609866 LenX= 49609866 LenY= 49556525 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= 26565 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359033277. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.71D-14 1.39D-09 XBig12= 6.37D+02 1.45D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.71D-14 1.39D-09 XBig12= 8.63D+01 2.26D+00. 69 vectors produced by pass 2 Test12= 1.71D-14 1.39D-09 XBig12= 6.46D-01 1.07D-01. 69 vectors produced by pass 3 Test12= 1.71D-14 1.39D-09 XBig12= 1.87D-03 4.91D-03. 67 vectors produced by pass 4 Test12= 1.71D-14 1.39D-09 XBig12= 6.93D-07 7.11D-05. 22 vectors produced by pass 5 Test12= 1.71D-14 1.39D-09 XBig12= 1.32D-10 1.40D-06. 3 vectors produced by pass 6 Test12= 1.71D-14 1.39D-09 XBig12= 3.97D-14 4.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 368 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.223 -6.437 180.966 4.087 0.336 92.142 520.171 -12.087 379.513 6.455 1.172 157.156 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1520.500S 2017-09-14T10:07:48.000+02:00 -100.73218 -100.73198 -100.72978 -100.72069 -100.71867 -18.82144 -10.00785 -10.00697 -10.00688 -10.00336 -9.99360 -9.98954 -9.96674 -9.95779 -9.95124 -9.94884 -9.94061 -9.93894 -9.21117 -9.21084 -9.20867 -9.19960 -9.19740 -7.03734 -7.03733 -7.03489 -7.02578 -7.02387 -7.02327 -7.02278 -7.02230 -7.02180 -7.02063 -7.01990 -7.01155 -7.01089 -7.00941 -7.00832 -1.00361 -0.86814 -0.84596 -0.82134 -0.80486 -0.79018 -0.78581 -0.77611 -0.72214 -0.69859 -0.69457 -0.67533 -0.60300 -0.59664 -0.58144 -0.55483 -0.51608 -0.49229 -0.48116 -0.46581 -0.46053 -0.44122 -0.42294 -0.42051 -0.41432 -0.40410 -0.40009 -0.38686 -0.37428 -0.36775 -0.36181 -0.34568 -0.34039 -0.33226 -0.32448 -0.30979 -0.30778 -0.30077 -0.29719 -0.29130 -0.29100 -0.27491 -0.27013 -0.25110 -0.24768 -0.23228 -0.22273 -0.09523 -0.08378 -0.07923 -0.06269 -0.05613 -0.05080 -0.01746 -0.00078 0.00754 0.01203 0.05264 0.07293 0.09081 0.09689 0.11950 0.13962 0.15212 0.15333 0.16140 0.18614 0.18885 0.19680 0.20764 0.22788 0.24409 0.25315 0.25912 0.27391 0.28920 0.30237 0.30410 0.31140 0.31865 0.33085 0.33115 0.33761 0.34460 0.34721 0.35303 0.35375 0.35589 0.36282 0.36695 0.37057 0.38602 0.39372 0.39483 0.41329 0.42109 0.43107 0.46131 0.46378 0.47620 0.48297 0.49164 0.50230 0.50964 0.51714 0.52208 0.54092 0.54328 0.58032 0.59273 0.60007 0.61149 0.62642 0.63373 0.63690 0.65034 0.66330 0.68500 0.68939 0.69384 0.70297 0.71609 0.72028 0.72572 0.73939 0.74209 0.75479 0.77090 0.79043 0.84247 0.84595 0.87644 0.87851 0.90771 0.91521 0.93015 0.93903 0.96392 0.96958 0.98248 1.01389 1.03136 1.05809 1.09505 1.11364 1.13592 1.17214 1.19053 1.20059 1.21744 1.30580 1.35938 1.41030 1.69582 5.82364 5.83050 5.84758 5.84866 5.85933 5.86310 5.87891 5.88130 5.88648 5.88833 5.89416 5.90618 5.90899 5.94813 5.97728 8.68152 8.74614 8.84865 8.90607 8.93302 22.19045 22.37200 22.50518 22.52342 22.53031 22.57623 22.62001 22.64311 22.65763 22.66048 22.74570 22.75925 41.49133 217.57119 217.64329 217.76102 217.82082 217.85050 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 21 22 23 Cl Cl Cl Cl Cl O C C C C C C C C C C C C H H H H H 0.014606 -0.010321 0.041702 0.044799 0.012016 -0.408700 0.441401 0.471722 -0.569142 -0.440241 -0.323181 -0.387595 0.450516 -0.050815 -0.071794 -0.228363 -0.315692 -0.111857 0.257994 0.279714 0.267571 0.266960 0.368697 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl Cl O C C C C C C C C C C C C 0.014606 -0.010321 0.041702 0.044799 0.012016 -0.040003 0.441401 0.471722 -0.311147 -0.160527 -0.323181 -0.120024 0.450516 -0.050815 -0.071794 0.038597 -0.315692 -0.111857 0.00000 -6.45668771e-01 1.15083055e-01 -7.86334505e-01 3.03223258e+02 -6.43749674e+00 1.80965664e+02 4.08713693e+00 3.36016712e-01 9.21418078e+01 -7.5677 -2.7361 0.0026 0.0026 0.0029 4.1906 28.4059 36.4132 50.4041 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.3920 36.4119 50.3967 79.8929 96.6116 139.5941 161.6042 191.4148 193.9526 210.9392 215.2113 237.0782 239.2861 256.2003 292.0318 328.1674 336.5627 360.9447 372.5086 444.7169 452.7083 469.2539 509.4489 519.3950 539.4606 543.1458 581.6061 602.6350 640.5896 711.9172 721.7231 733.5006 737.9194 817.5377 831.9209 854.7647 866.1555 921.4564 953.0155 1022.5538 1031.2360 1102.1863 1137.4421 1157.9208 1165.3774 1208.3774 1241.6982 1303.8248 1333.5735 1350.4681 1381.6281 1399.4031 1431.9723 1478.0257 1540.3407 1579.2464 1581.6503 1596.5330 3141.9614 3157.0839 3171.3719 3181.9104 3582.8423 13.3827 14.5263 14.4371 21.0577 12.0764 8.7421 14.7597 13.4087 16.4796 20.2460 17.7041 6.4084 6.7276 8.6225 5.6343 16.7720 3.6450 1.5030 11.6979 6.1742 8.9587 10.7736 4.6738 5.8558 8.5254 5.3794 7.5519 5.2188 5.3246 3.6678 7.4738 6.5508 8.5852 1.5122 5.9118 1.5318 1.5143 8.4525 1.3526 5.8170 7.8727 3.0253 1.6436 1.3766 2.3276 1.5540 1.6920 3.0076 4.4787 8.0222 7.9612 3.9169 3.0538 3.8795 7.7435 7.1158 7.4338 6.8414 1.0921 1.0893 1.0925 1.0967 1.0662 0.0064 0.0113 0.0216 0.0792 0.0664 0.1004 0.2271 0.2895 0.3652 0.5308 0.4831 0.2122 0.2270 0.3335 0.2831 1.0642 0.2433 0.1154 0.9564 0.7194 1.0818 1.3977 0.7147 0.9308 1.4618 0.9350 1.5051 1.1167 1.2874 1.0952 2.2937 2.0766 2.7543 0.5955 2.4107 0.6594 0.6693 4.2285 0.7238 3.5836 4.9328 2.1654 1.2529 1.0875 1.8625 1.3369 1.5370 3.0123 4.6928 8.6201 8.9539 4.5194 3.6894 4.9934 10.8249 10.4562 10.9567 10.2742 6.3522 6.3969 6.4739 6.5422 8.0639 0.6632 0.5878 0.6807 0.2895 0.2681 0.5264 0.1876 0.2576 0.4309 0.3114 0.0610 0.6603 1.8106 5.7462 14.6285 4.8359 32.0399 85.7574 2.7402 0.4411 22.1194 6.9329 1.6600 9.1927 17.6711 1.9118 7.2440 3.9055 5.9511 3.7498 21.2475 12.4397 48.9170 83.1477 10.8566 10.3678 16.8967 80.3310 0.2664 13.9832 14.6880 11.0545 236.0888 6.5607 26.8578 56.0839 40.6640 10.5835 44.9399 10.0613 13.0422 49.7520 173.5787 17.0270 5.0034 62.9289 5.8968 44.6591 3.1014 3.0018 0.5334 0.6627 52.3992 17 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.09 0.15 0.19 0.00 -0.17 0.26 0.05 0.05 0.19 -0.03 -0.03 -0.05 -0.03 -0.12 -0.16 -0.04 0.13 -0.30 -0.01 0.04 -0.06 -0.01 0.04 -0.06 -0.03 0.09 -0.17 -0.01 -0.02 0.06 0.02 0.06 0.05 -0.03 -0.01 -0.16 -0.03 0.07 -0.18 -0.01 -0.05 0.07 0.01 0.02 0.03 -0.04 -0.06 -0.19 -0.02 0.00 -0.05 -0.02 -0.05 -0.10 -0.04 0.14 -0.24 -0.01 -0.06 0.14 -0.05 -0.03 -0.22 -0.07 -0.11 -0.29 -0.04 0.18 -0.39 0.07 -0.02 -0.21 -0.13 0.01 0.04 0.06 0.07 0.21 -0.01 -0.05 0.29 -0.02 0.06 0.24 0.10 -0.02 0.02 0.00 -0.01 -0.26 -0.01 -0.03 -0.27 0.05 -0.01 -0.20 -0.05 0.01 -0.20 0.02 -0.01 -0.16 -0.04 -0.05 -0.28 0.05 -0.01 -0.05 -0.05 0.00 -0.06 0.02 0.01 -0.01 -0.04 -0.03 -0.16 0.00 -0.02 0.04 -0.01 0.01 0.00 0.09 -0.02 -0.24 -0.10 0.01 -0.25 -0.06 -0.07 -0.37 -0.07 -0.05 -0.16 0.13 -0.02 -0.04 -0.15 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