Gaussian 09 GINC-KIMIK2034 CBGUSER 000032883 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 131.5386 0 1 AuxInfo=1/0/N:9,8,7,5,6,3,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:18ClC3C3C3C3C3C3CCHHHHHHHHH/rB:;;s1s2;s2;s3s4;s3s5;s2;s3;s5;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24176.inp" -scrdir="/scratch/" chk=000032883.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000032883 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 2 3 3 3 4 5 5 6 7 8 8 8 9 9 9 4 4 5 8 6 7 9 6 7 10 11 12 13 14 15 16 17 18 1.726 1.3949 1.3949 1.4947 1.3949 1.3949 1.4913 1.3949 1.3948 1.0868 1.0879 1.0868 1.0949 1.095 1.0957 1.0954 1.0945 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 6 6 7 1 1 2 2 2 7 3 3 4 3 3 5 2 2 2 13 13 14 3 3 3 16 16 17 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 8 8 7 9 9 2 6 6 7 10 10 4 11 11 5 12 12 13 14 15 14 15 15 16 17 18 17 18 18 120.008 121.6501 118.3419 120.0059 120.0229 119.9712 121.2882 118.7146 119.9972 119.9937 121.0386 118.9677 119.9918 119.7727 120.2353 120.0033 120.7005 119.2961 110.5714 110.5675 111.8673 109.4985 107.1024 107.1032 111.0644 110.0709 111.2508 108.7484 106.9719 108.6323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 8 4 4 8 8 4 4 4 5 5 5 7 7 9 9 6 6 9 9 6 6 6 7 7 7 1 1 2 2 2 2 10 10 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 4 4 4 4 5 5 5 5 8 8 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 9 9 6 6 6 6 7 7 7 7 1 6 1 6 7 10 7 10 13 14 15 13 14 15 4 11 4 11 5 12 5 12 16 17 18 16 17 18 3 11 3 11 3 12 3 12 -179.9953 0.0 0.0045 179.9998 -0.0047 179.9755 179.9955 -0.0243 -60.7259 60.7146 179.9935 119.2739 -119.2856 -0.0067 -0.0047 179.8908 179.9819 -0.1225 0.0 -179.8835 -179.9867 0.1298 -32.9265 87.5659 -151.9659 147.0602 -92.4474 28.0208 -179.9999 0.1051 0.0047 -179.8903 0.0047 179.8899 -179.9759 -0.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 108 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 18 18 18 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= 2926 NPrTT= 14411 LenC2= 2810 LenP2D= 9959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 6.16D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00836 0.00878 0.01567 0.01662 0.02155 0.02156 0.02156 0.02157 0.02157 0.02158 0.02159 0.07185 0.07234 0.07277 0.07292 0.14389 0.16000 0.16000 0.16000 0.16000 0.16000 0.16013 0.16037 0.16140 0.16602 0.22471 0.23902 0.24997 0.25033 0.25167 0.27316 0.33097 0.34144 0.34195 0.34208 0.34250 0.34283 0.34381 0.34678 0.35124 0.35200 0.35297 0.42065 0.42815 0.46156 0.46484 0.46665 0.49958 RFO step: Lambda=-2.56959831D-06. 1 2 3 0.00129924 0.00000132 0.00000000 0.00000105 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 3.46574 2.67635 2.68230 2.86267 2.68021 2.67905 2.87074 2.65764 2.66792 2.07230 2.06952 2.07190 2.08952 2.08950 2.08423 2.08670 2.09294 2.08647 2.01908 2.14074 2.12336 2.05832 2.10457 2.12012 2.07589 2.05310 2.15419 2.13084 2.06342 2.08892 2.09323 2.10011 2.08984 2.11069 2.08527 2.08722 1.94230 1.94234 1.93300 1.85843 1.89260 1.89259 1.94743 1.93776 1.94356 1.87185 1.88716 1.87272 3.13679 -0.00018 -0.00139 -3.13835 0.00044 -3.13651 3.13865 0.00170 -1.03534 1.03446 3.14116 2.10987 -2.10351 0.00319 0.00635 -3.13431 -3.11539 0.02713 -0.00617 3.13334 3.11539 -0.02830 -0.57295 1.51412 -2.68346 2.58921 -1.60691 0.47870 -3.14033 0.00034 -0.00331 3.13736 0.00282 -3.13668 3.13970 0.00020 0.00042 -0.00051 0.00009 -0.00020 -0.00002 -0.00020 -0.00017 -0.00003 0.00004 -0.00012 -0.00014 -0.00007 -0.00010 -0.00009 -0.00005 -0.00005 -0.00011 -0.00010 0.00013 0.00019 -0.00032 0.00011 -0.00002 -0.00010 0.00003 -0.00016 0.00013 -0.00022 0.00029 -0.00007 -0.00019 0.00001 0.00018 0.00003 0.00004 -0.00007 0.00001 0.00003 0.00013 0.00010 -0.00014 -0.00015 0.00007 -0.00003 0.00004 0.00002 -0.00014 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00007 0.00009 0.00001 -0.00008 0.00007 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 0.00001 0.00002 0.00003 0.00005 -0.00006 0.00000 0.00005 -0.00008 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00189 -0.00031 0.00007 -0.00041 0.00008 -0.00014 -0.00022 -0.00045 -0.00023 0.00001 -0.00016 -0.00006 -0.00006 -0.00006 -0.00016 -0.00011 -0.00003 -0.00008 -0.00069 0.00041 0.00028 -0.00008 0.00004 0.00004 -0.00048 -0.00045 0.00094 0.00014 -0.00016 0.00002 -0.00048 0.00031 0.00016 0.00017 -0.00012 -0.00005 -0.00012 -0.00014 0.00007 -0.00018 0.00019 0.00020 0.00000 -0.00017 0.00011 -0.00004 0.00017 -0.00007 -0.00008 -0.00013 -0.00006 -0.00010 0.00012 0.00007 0.00010 0.00004 0.00025 -0.00015 0.00005 0.00028 -0.00012 0.00008 0.00005 0.00018 0.00011 0.00023 -0.00006 -0.00017 -0.00012 -0.00023 -0.00008 -0.00025 -0.00037 -0.00002 -0.00019 -0.00032 0.00000 -0.00012 0.00004 -0.00008 -0.00003 0.00008 0.00002 0.00014 0.00060 -0.00089 0.00024 -0.00035 -0.00002 -0.00025 -0.00034 0.00019 0.00027 -0.00030 -0.00027 -0.00013 -0.00022 -0.00019 0.00002 -0.00005 -0.00025 -0.00020 0.00083 0.00057 -0.00140 0.00054 -0.00013 -0.00039 0.00036 -0.00045 0.00009 -0.00097 0.00165 -0.00068 -0.00065 -0.00022 0.00087 0.00016 0.00027 -0.00043 0.00031 0.00051 0.00037 0.00141 -0.00131 -0.00134 0.00031 0.00023 0.00004 0.00041 -0.00142 0.00041 0.00039 0.00057 -0.00021 -0.00003 -0.00066 -0.00069 -0.00006 -0.00009 -0.00054 0.00177 0.00066 -0.00118 0.00113 0.00002 -0.00032 -0.00087 -0.00165 -0.00220 0.00022 0.00107 0.00157 0.00241 -0.00190 -0.00102 -0.00033 -0.00329 -0.00242 -0.00172 0.00009 0.00064 -0.00009 0.00046 0.00029 -0.00056 0.00032 -0.00053 0.00249 -0.00119 0.00031 -0.00076 0.00006 -0.00039 -0.00056 -0.00026 0.00004 -0.00029 -0.00043 -0.00019 -0.00029 -0.00025 -0.00015 -0.00016 -0.00028 -0.00029 0.00014 0.00098 -0.00112 0.00046 -0.00009 -0.00035 -0.00012 -0.00091 0.00103 -0.00083 0.00150 -0.00066 -0.00113 0.00009 0.00104 0.00033 0.00015 -0.00048 0.00018 0.00037 0.00043 0.00123 -0.00112 -0.00114 0.00031 0.00005 0.00015 0.00037 -0.00125 0.00035 0.00031 0.00044 -0.00027 -0.00013 -0.00054 -0.00062 0.00003 -0.00005 -0.00029 0.00162 0.00071 -0.00090 0.00101 0.00011 -0.00026 -0.00069 -0.00154 -0.00197 0.00016 0.00089 0.00145 0.00219 -0.00198 -0.00127 -0.00070 -0.00331 -0.00261 -0.00203 0.00009 0.00051 -0.00004 0.00038 0.00025 -0.00048 0.00035 -0.00039 3.46823 2.67515 2.68261 2.86191 2.68028 2.67865 2.87018 2.65739 2.66796 2.07201 2.06909 2.07171 2.08924 2.08925 2.08408 2.08654 2.09266 2.08618 2.01922 2.14172 2.12224 2.05878 2.10448 2.11977 2.07576 2.05220 2.15522 2.13001 2.06491 2.08825 2.09210 2.10021 2.09088 2.11102 2.08543 2.08673 1.94248 1.94271 1.93343 1.85966 1.89148 1.89144 1.94773 1.93781 1.94371 1.87222 1.88591 1.87307 3.13709 0.00026 -0.00165 -3.13849 -0.00010 -3.13713 3.13868 0.00165 -1.03563 1.03608 -3.14131 2.10898 -2.10250 0.00329 0.00609 -3.13500 -3.11693 0.02516 -0.00601 3.13423 3.11684 -0.02611 -0.57493 1.51285 -2.68416 2.58589 -1.60951 0.47666 -3.14024 0.00085 -0.00335 3.13775 0.00308 -3.13716 3.14005 -0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000511 0.000120 0.005302 0.001299 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.039284e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 2 3 3 3 4 5 5 6 7 8 8 8 9 9 9 4 4 5 8 6 7 9 6 7 10 11 12 13 14 15 16 17 18 1.834 1.4163 1.4194 1.5149 1.4183 1.4177 1.5191 1.4064 1.4118 1.0966 1.0951 1.0964 1.1057 1.1057 1.1029 1.1042 1.1075 1.1041 -DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 4 4 5 6 6 7 1 1 2 2 2 7 3 3 4 3 3 5 2 2 2 13 13 14 3 3 3 16 16 17 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 8 8 7 9 9 2 6 6 7 10 10 4 11 11 5 12 12 13 14 15 14 15 15 16 17 18 17 18 18 115.6849 122.6553 121.6595 117.9333 120.5828 121.4738 118.9396 117.6342 123.4257 122.0883 118.2251 119.6861 119.933 120.3277 119.7393 120.9338 119.4774 119.5887 111.2854 111.288 110.7527 106.4803 108.4379 108.4372 111.5792 111.0253 111.3576 107.2492 108.1261 107.2991 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 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 5 5 8 8 4 4 8 8 4 4 4 5 5 5 7 7 9 9 6 6 9 9 6 6 6 7 7 7 1 1 2 2 2 2 10 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 4 4 4 4 5 5 5 5 8 8 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 9 9 6 6 6 6 7 7 7 1 6 1 6 7 10 7 10 13 14 15 13 14 15 4 11 4 11 5 12 5 12 16 17 18 16 17 18 3 11 3 11 3 12 3 179.7247 -0.0103 -0.0794 -179.8144 0.0249 -179.7088 179.8312 0.0974 -59.3205 59.2702 -180.0247 120.8869 -120.5224 0.1827 0.364 -179.5828 -178.4985 1.5547 -0.3534 179.5269 178.4985 -1.6212 -32.8277 86.7528 -153.751 148.3506 -92.0689 27.4273 -179.9277 0.0194 -0.1895 179.7576 0.1617 -179.7185 179.8917 -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 = -0.0001|-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 = -0.0001|-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 = 0.0|-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 0 131.5386 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74381 1.22405 0.97434 1.00977 1.08731 0.92041 1.79421 1.79270 1.80215 0.22747 0.22761 0.22764 0.82061 0.80151 0.91294 0.75614 0.72470 0.96383 1.17433 0.81397 0.75774 0.31813 0.92187 0.90709 0.78334 -0.08732 -0.34673 0.19198 1.17437 0.81403 0.76064 0.34208 0.91318 0.92594 0.76504 -0.14879 -0.24643 0.20499 1.17433 0.81384 0.74477 0.67434 0.88188 0.87766 0.85021 0.07120 -0.01287 0.26138 1.17437 0.81401 0.75471 0.52133 0.92612 0.93774 0.76721 0.08451 0.19150 0.24717 1.17433 0.81398 0.74995 0.51725 0.90822 0.94701 0.78737 0.03900 0.22125 0.23408 1.17435 0.81403 0.75252 0.52489 0.93476 0.92899 0.77253 0.16751 0.10387 0.24659 1.17415 0.81430 0.72415 0.71278 0.88697 0.93247 0.93494 0.14636 0.24649 0.23452 1.17415 0.81430 0.72574 0.71600 0.88644 0.93724 0.93244 0.14970 0.24158 0.23226 0.52043 0.23746 0.51669 0.22598 0.52059 0.23942 0.51101 0.24797 0.51096 0.24789 0.51545 0.25966 0.51378 0.26075 0.51197 0.24968 0.51389 0.26090 -1.1821 1.2008 0.0483 1.6856 -56.2094 -57.7018 -63.0785 3.3256 -0.0745 -0.0050 2.7872 1.2948 -4.0820 3.3256 -0.0745 -0.0050 -42.7584 43.9479 0.8635 -17.2132 17.5922 0.0005 -10.3059 9.9713 -0.6007 0.1652 -1273.6618 -651.6831 -81.1896 52.2673 0.8613 62.1452 1.2867 -2.8695 -0.5155 -319.8159 -224.0770 -136.0605 -1.1180 2.0276 20.0129 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.5386 AuxInfo=1/0/N:9,8,7,5,6,3,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:18ClC3C3C3C3C3C3CCHHHHHHHHH/rB:;;s1s2;s2;s3s4;s3s5;s2;s3;s5;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.807672 0.000000 4.115138 2.894623 0.000000 1.833989 1.416262 2.445419 0.000000 4.103443 1.419411 2.461862 2.400646 0.000000 2.781010 2.485563 1.418308 1.406364 2.808147 0.000000 4.617935 2.477295 1.417690 2.784389 1.411803 2.430074 0.000000 3.138453 1.514859 4.409477 2.572136 2.562554 3.879251 3.868615 0.000000 5.324152 4.413516 1.519129 3.840806 3.860770 2.551821 2.562514 5.928354 0.000000 4.971578 2.165544 3.450417 3.397212 1.096612 3.904733 2.174680 2.752188 4.735776 0.000000 2.880205 3.464238 2.186215 2.169149 3.902999 1.095141 3.431555 4.741149 2.768208 4.999599 0.000000 5.714317 3.460812 2.177542 3.880699 2.173456 3.427240 1.096404 4.735495 2.771616 2.496269 4.345592 0.000000 3.042355 2.175670 4.921524 2.900765 3.298715 4.238267 4.520151 1.105728 6.409829 3.529020 4.981764 5.416657 0.000000 3.040371 2.175693 4.920177 2.900480 3.296669 4.236493 4.517276 1.105714 6.417144 3.524756 4.978763 5.411776 1.771699 0.000000 4.237090 2.166858 4.908110 3.474659 2.656564 4.652322 4.066756 1.102926 6.401940 2.382954 5.609358 4.737074 1.791787 1.791768 0.000000 5.328975 4.932118 2.181970 4.109586 4.607770 2.728376 3.425605 6.422608 1.104235 5.554804 2.546222 3.750229 6.896575 6.763723 7.014865 0.000000 5.724857 4.907636 2.177539 4.320814 4.367275 3.062058 3.111093 6.394712 1.107536 5.206690 3.169443 3.240182 6.726204 7.001595 6.864720 1.780805 0.000000 6.198763 4.932539 2.179108 4.599534 4.113811 3.432934 2.719443 6.422444 1.104112 4.812236 3.774893 2.511581 7.020959 6.911432 6.746869 1.788017 1.781277 0.000000 2.1653039 1.0238301 0.7012892 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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= 2926 NPrTT= 14411 LenC2= 2798 LenP2D= 9871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 7.08D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -769.567327154083 -769.627097832748 -0.059770678664 -769.774013136121 -0.146915303374 -769.773021483670 0.000991652451 -769.791894683578 -0.018873199909 -769.792246275731 -0.000351592153 -769.792255739312 -0.000009463581 -769.792260241522 -0.000004502211 -769.792209127864 0.000051113659 -769.792209062705 0.000000065158 -769.792209228819 -0.000000166114 -769.792209324110 -0.000000095291 -769.792209326397 -0.000000002287 -769.792209326538 -0.000000000141 -769.792209326535 0.000000000003 -769.792209326535 0.000000000000 -769.792209327 16 7.674620634819e+02 -2.786926494706e+03 7.623389883869e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24054871. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.65058467e-01 4.72414445e-01 1.89898686e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.032470054 -0.030887584 -0.000070334 0.021597932 0.013275578 -0.000078165 -0.010740899 -0.001110514 -0.002408336 -0.029873473 0.018751492 0.000695199 -0.010924013 0.003449399 0.000699931 0.001257194 -0.009107980 0.000165216 -0.001033791 0.010941755 0.000279017 0.007049030 0.003150433 -0.000213158 -0.007748589 -0.003110543 -0.003344853 0.005053980 0.004352541 -0.000120135 -0.000850477 -0.005155782 -0.000395310 -0.006012091 0.002926879 -0.000427289 0.006965866 -0.004218524 0.002888522 0.006992077 -0.004163844 -0.002829924 -0.001574869 0.004922525 -0.000005617 -0.002360572 -0.006119720 -0.000611786 -0.006012499 -0.002076779 0.006022995 -0.004254859 0.004180668 -0.000245972 0.032470054 0.009568429 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -769.802194616518 -769.802273220134 -0.000078603616 -769.802260568838 0.000012651296 -769.802284658704 -0.000024089866 -769.802285051217 -0.000000392513 -769.802285187004 -0.000000135788 -769.802285192342 -0.000000005338 -769.802285192638 -0.000000000296 -769.802285192762 -0.000000000124 -769.802285192776 -0.000000000014 -769.802285193 10 7.668146031252e+02 -2.765861716556e+03 7.522145978256e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24054026. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 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 -100.697540 -9.961034 -9.926383 -9.923576 -9.913009 -9.911762 -9.907923 -9.897530 -9.895056 -9.176602 -7.002107 -6.988836 -6.988382 -0.806744 -0.758143 -0.717329 -0.665828 -0.656576 -0.597561 -0.551150 -0.518818 -0.445727 -0.434232 -0.405283 -0.382988 -0.378054 -0.371816 -0.362694 -0.359167 -0.335403 -0.322200 -0.313341 -0.306532 -0.281377 -0.263415 -0.223525 -0.211570 -0.043607 -0.038364 -0.011062 0.086002 0.091303 0.101628 0.117595 0.131109 0.144587 0.149529 0.160452 0.163367 0.168665 0.176258 0.179939 0.210154 0.232384 0.241477 0.247357 0.251623 0.266899 0.289188 0.305788 0.308610 0.341222 0.351793 0.362653 0.371836 0.379595 0.386018 0.402315 0.404435 0.418610 0.421770 0.433557 0.438328 0.451328 0.509556 0.515123 0.548597 0.591742 0.623344 0.633382 0.696587 0.702348 0.709592 0.723723 0.776342 0.819750 0.885748 0.900695 0.931797 0.955047 0.972624 1.012991 1.040705 1.061876 1.080613 1.094271 1.114894 1.128489 1.182185 1.254696 1.290986 1.299316 1.426880 5.883618 5.918328 5.934587 8.828481 22.284322 22.523744 22.571532 22.608953 22.636182 22.667041 22.683186 22.783792 217.731662 137.016882 15.955605 15.955884 15.956720 15.953994 15.955094 15.955093 15.956159 15.956082 21.398050 20.479354 20.497214 20.497336 1.844355 2.252941 1.603638 1.953570 1.393951 1.543889 1.473592 1.607033 1.203694 1.230977 1.565468 0.923343 1.545390 0.945763 1.354283 1.096241 1.187965 1.220865 1.546968 1.511539 1.701230 2.373162 1.330285 1.463691 1.428261 1.494102 2.654642 1.595930 1.122982 1.192399 1.126709 1.034330 1.198905 1.215662 1.083588 1.008557 1.291934 0.993815 0.925703 0.932918 1.030023 1.377735 1.118158 1.519836 1.515994 1.438020 1.222490 1.323697 1.366581 1.789147 2.210543 1.867366 2.067658 2.035616 1.984812 1.687233 2.453427 1.694558 1.481768 1.720548 1.853230 2.291017 1.627590 2.685060 2.364671 3.426139 2.590697 3.133713 2.698435 2.345247 2.319685 2.545623 2.815773 3.140928 3.073418 2.991657 3.060291 3.018542 2.933482 2.805063 2.547898 2.579434 2.836594 2.902490 3.010148 2.619221 2.837006 2.751979 2.715964 2.960672 16.519640 16.580070 16.514613 34.866876 57.409497 57.413067 57.408819 57.403707 57.389640 57.384556 57.395594 57.383497 561.938751 7.668146031252D+02 PT276.500S 2017-04-30T18:18:35.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl C C C C C C C C H H H H H H H H H -0.011182 0.565598 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-0.03408 0.02918 -0.04880 -0.05372 0.00468 0.01385 -0.08439 -0.12064 0.04892 0.01130 0.00205 -0.00934 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74383 1.22403 0.97457 1.01031 1.08644 0.92945 1.79328 1.79211 1.80223 0.22803 0.22815 0.22800 0.80254 0.78773 0.90967 0.78644 0.76184 0.98488 1.17440 0.81401 0.75755 0.36515 0.91266 0.89252 0.77390 -0.08726 -0.31145 0.19885 1.17443 0.81407 0.75914 0.38581 0.89886 0.91287 0.75711 -0.13882 -0.23359 0.21000 1.17451 0.81383 0.74529 0.70912 0.85104 0.83896 0.83785 0.05278 -0.02662 0.25957 1.17441 0.81405 0.75432 0.53612 0.91371 0.92954 0.76372 0.06630 0.18477 0.25374 1.17436 0.81402 0.75054 0.53592 0.89660 0.94404 0.78264 0.02949 0.21138 0.23930 1.17439 0.81408 0.75206 0.53893 0.92418 0.91973 0.76929 0.15686 0.09760 0.25069 1.17419 0.81433 0.72317 0.72180 0.87134 0.92958 0.93196 0.14485 0.24576 0.23562 1.17419 0.81433 0.72372 0.73026 0.87294 0.93182 0.92665 0.15161 0.24410 0.23244 0.51575 0.25201 0.51207 0.23130 0.51567 0.25193 0.50598 0.24942 0.50596 0.24931 0.51167 0.26813 0.50971 0.26292 0.50661 0.25542 0.50990 0.26475 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl C C C C C C C C H H H H H H H H H -0.073530 0.509671 0.460110 -0.256317 -0.390674 -0.378289 -0.397800 -0.792591 -0.802066 0.232234 0.256637 0.232397 0.244593 0.244732 0.220204 0.227369 0.237965 0.225356 0.00000 -5.79407159e-01 5.77644623e-01 2.40663278e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4727 1.4682 0.0612 2.0805 -55.3216 -58.2197 -63.7372 4.2671 -0.1159 -0.0205 3.7712 0.8731 -4.6443 4.2671 -0.1159 -0.0205 -46.2745 45.3075 1.6657 -19.3619 18.8495 0.5269 -11.0097 10.0639 -0.5375 0.2666 -1322.7646 -673.5566 -82.4491 60.0858 -0.8836 68.6958 1.1552 -3.7580 -0.7932 -335.3029 -237.5689 -140.5956 -1.5889 2.1267 21.0484 0 -769.8022852 9.205E-9 2.542E-4 2.8037891,0.6491543,-3.4529434,3.172482,-0.0861546,-0.0152367 C01 [X(C8H9Cl1)] -0.5794072 0.5776446 0.0240663 @ 0.000246338 -0.000341266 -0.000002779 -0.000027421 -0.000955170 -0.000027312 0.000077775 0.000188691 0.000126936 -0.000257324 0.001073297 0.000015016 0.000389014 0.000490642 -0.000005033 0.000044905 -0.000462767 -0.000032299 -0.000232619 -0.000249642 -0.000092466 -0.000228732 -0.000215519 0.000002031 0.000137632 0.000085516 0.000128841 -0.000195946 -0.000068825 0.000005891 -0.000050762 0.000153337 0.000048599 0.000089032 -0.000011371 0.000051546 -0.000078256 0.000184117 0.000006316 -0.000061927 0.000191245 -0.000014176 0.000136896 -0.000062450 0.000001522 -0.000077515 0.000124706 -0.000076822 0.000060962 0.000013137 -0.000093409 0.000027946 -0.000137677 -0.000042400 131.5386 AuxInfo=1/0/N:9,8,7,5,6,3,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:18ClC3C3C3C3C3C3CCHHHHHHHHH/rB:;;s1s2;s2;s3s4;s3s5;s2;s3;s5;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000032883 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H9Cl)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 131.5386 0 1 AuxInfo=1/0/N:9,8,7,5,6,3,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:18ClC3C3C3C3C3C3CCHHHHHHHHH/rB:;;s1s2;s2;s3s4;s3s5;s2;s3;s5;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3483.inp" -scrdir="/scratch/" chk=000032883-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000032883 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 1 1 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 (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| 0.001226 0.000281 0.124975 0.032139 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.336913e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 477.0302306297 116 264 116 37 37 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.5386 AuxInfo=1/0/N:9,8,7,5,6,3,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:18ClC3C3C3C3C3C3CCHHHHHHHHH/rB:;;s1s2;s2;s3s4;s3s5;s2;s3;s5;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.807672 0.000000 4.115138 2.894623 0.000000 1.833989 1.416262 2.445419 0.000000 4.103443 1.419411 2.461862 2.400646 0.000000 2.781010 2.485563 1.418308 1.406364 2.808147 0.000000 4.617935 2.477295 1.417690 2.784389 1.411803 2.430074 0.000000 3.138453 1.514859 4.409477 2.572136 2.562554 3.879251 3.868615 0.000000 5.324151 4.413516 1.519128 3.840806 3.860770 2.551821 2.562513 5.928354 0.000000 4.971578 2.165544 3.450417 3.397212 1.096612 3.904733 2.174680 2.752188 4.735776 0.000000 2.880204 3.464238 2.186216 2.169149 3.903000 1.095141 3.431555 4.741148 2.768209 4.999599 0.000000 5.714317 3.460812 2.177542 3.880699 2.173456 3.427240 1.096404 4.735496 2.771615 2.496270 4.345592 0.000000 3.042355 2.175670 4.921524 2.900765 3.298714 4.238267 4.520150 1.105727 6.409829 3.529019 4.981764 5.416657 0.000000 3.040372 2.175693 4.920176 2.900480 3.296668 4.236493 4.517276 1.105714 6.417144 3.524755 4.978763 5.411776 1.771699 0.000000 4.237090 2.166858 4.908111 3.474659 2.656564 4.652322 4.066756 1.102926 6.401940 2.382955 5.609359 4.737074 1.791786 1.791767 0.000000 5.328976 4.932118 2.181970 4.109586 4.607771 2.728377 3.425605 6.422608 1.104234 5.554804 2.546223 3.750228 6.896575 6.763723 7.014865 0.000000 5.724857 4.907636 2.177539 4.320813 4.367275 3.062058 3.111093 6.394712 1.107536 5.206689 3.169443 3.240181 6.726203 7.001595 6.864720 1.780805 0.000000 6.198764 4.932539 2.179109 4.599534 4.113812 3.432935 2.719444 6.422444 1.104112 4.812236 3.774894 2.511581 7.020959 6.911432 6.746870 1.788017 1.781277 0.000000 C8H9Cl C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.5386 AuxInfo=1/0/N:9,8,7,5,6,3,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:18ClC3C3C3C3C3C3CCHHHHHHHHH/rB:;;s1s2;s2;s3s4;s3s5;s2;s3;s5;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 2.1653037 1.0238301 0.7012892 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= 2926 NPrTT= 14411 LenC2= 2798 LenP2D= 9871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 7.08D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -769.606035563540 -769.655573338459 -0.049537774920 -769.785195564941 -0.129622226481 -769.782244702965 0.002950861975 -769.800583881159 -0.018339178194 -769.802140296153 -0.001556414994 -769.802158706851 -0.000018410698 -769.802168270324 -0.000009563473 -769.802168691298 -0.000000420974 -769.802289364671 -0.000120673373 -769.802289450139 -0.000000085468 -769.802289418760 0.000000031380 -769.802289500121 -0.000000081362 -769.802289503212 -0.000000003090 -769.802289503390 -0.000000000179 -769.802289503390 0.000000000000 -769.802289503383 0.000000000007 -769.802289503 17 7.668149129348e+02 -2.765862498977e+03 7.522150659088e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24054450. IVT= 60770 IEndB= 60770 NGot= 2818572288 MDV= 2795483228 LenX= 2795483228 LenY= 2795469331 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 2818571988 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24047647. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.13D-15 1.75D-09 XBig12= 2.28D+02 8.28D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.13D-15 1.75D-09 XBig12= 5.13D+01 1.49D+00. 54 vectors produced by pass 2 Test12= 5.13D-15 1.75D-09 XBig12= 2.82D-01 7.26D-02. 54 vectors produced by pass 3 Test12= 5.13D-15 1.75D-09 XBig12= 1.11D-04 1.69D-03. 32 vectors produced by pass 4 Test12= 5.13D-15 1.75D-09 XBig12= 8.54D-09 1.45D-05. 3 vectors produced by pass 5 Test12= 5.13D-15 1.75D-09 XBig12= 7.91D-13 9.17D-08. 1 vectors produced by pass 6 Test12= 5.13D-15 1.75D-09 XBig12= 4.33D-16 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 252 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.525 -0.992 102.662 -0.320 -0.189 47.346 228.068 -12.768 199.394 -0.442 -0.355 70.954 (Enter /mnt/data/applications/G09/g09/l716.exe) PT293S 2017-04-30T18:19:52.000+02:00 -100.69752 -9.96102 -9.92637 -9.92357 -9.91300 -9.91175 -9.90791 -9.89753 -9.89505 -9.17659 -7.00209 -6.98882 -6.98836 -0.80674 -0.75814 -0.71732 -0.66582 -0.65657 -0.59756 -0.55114 -0.51881 -0.44572 -0.43423 -0.40528 -0.38298 -0.37805 -0.37181 -0.36269 -0.35916 -0.33540 -0.32219 -0.31334 -0.30653 -0.28137 -0.26342 -0.22353 -0.21157 -0.04360 -0.03836 -0.01105 0.08601 0.09131 0.10166 0.11760 0.13111 0.14460 0.14954 0.16046 0.16337 0.16867 0.17627 0.17994 0.21016 0.23240 0.24152 0.24738 0.25163 0.26688 0.28920 0.30579 0.30882 0.34122 0.35180 0.36265 0.37184 0.37965 0.38602 0.40245 0.40451 0.41861 0.42173 0.43353 0.43833 0.45132 0.50957 0.51512 0.54862 0.59179 0.62334 0.63337 0.69661 0.70240 0.70961 0.72366 0.77636 0.81978 0.88576 0.90069 0.93184 0.95507 0.97262 1.01299 1.04073 1.06188 1.08062 1.09423 1.11491 1.12854 1.18223 1.25471 1.29099 1.29930 1.42688 5.88354 5.91833 5.93457 8.82851 22.28433 22.52375 22.57154 22.60895 22.63618 22.66705 22.68320 22.78380 217.73168 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl C C C C C C C C H H H H H H H H H -0.073540 0.509741 0.460199 -0.256325 -0.390713 -0.378287 -0.397847 -0.792565 -0.802080 0.232233 0.256620 0.232407 0.244570 0.244710 0.220200 0.227370 0.237948 0.225358 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl C C C C C C C C -0.073540 0.509741 0.460199 -0.256325 -0.158480 -0.121668 -0.165439 -0.083084 -0.111404 0.00000 -6.71172890e-01 4.67683349e-01 2.44669101e-02 1.27525018e+02 -9.92362822e-01 1.02661908e+02 -3.20113028e-01 -1.89030560e-01 4.73455825e+01 -5.2131 -0.0035 -0.0017 -0.0007 4.4935 14.3313 39.0563 122.3753 133.3525 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 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 38.8080 122.3413 133.3463 171.8747 213.6302 271.9038 307.7513 382.6649 437.4675 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