Gaussian 09 GINC-KIMIK2027 CBGUSER 000138684 EM64L-G09RevD.01 12-Jul-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 107.5172 0 1 AuxInfo=1/0/N:7,5,6,3,4,2,1/E:(2,3)(4,5)/rA:18ClCCCCCCHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8702.inp" -scrdir="/scratch/" chk=000138684.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 000138684 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 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 3 0 0 0 0 0 0 1 1 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 4 4 5 5 5 6 6 7 7 7 2 3 4 7 5 8 9 6 10 11 6 12 13 14 15 16 17 18 1.7985 1.5304 1.5303 1.5224 1.5283 1.0977 1.0951 1.5282 1.0951 1.0978 1.5301 1.0948 1.0961 1.096 1.0948 1.0957 1.0957 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 5 5 8 2 2 2 6 6 10 3 3 3 6 6 12 4 4 4 5 5 14 2 2 2 16 16 17 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 3 4 7 4 7 7 5 8 9 8 9 9 6 10 11 10 11 11 6 12 13 12 13 13 5 14 15 14 15 15 16 17 18 17 18 18 110.0004 110.008 108.8008 101.9081 112.9815 112.989 104.9008 110.3047 113.5054 108.8502 111.9852 107.2495 104.8881 113.5064 110.312 111.9765 108.8571 107.2559 106.0882 111.1907 110.6272 111.7272 109.9511 107.2954 106.0837 110.6326 111.203 109.9437 111.7203 107.2964 111.2611 111.1856 111.2619 107.4216 108.0963 107.4307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 4 4 4 7 7 7 1 1 1 3 3 3 7 7 7 1 1 1 3 3 3 4 4 4 2 2 2 8 8 8 9 9 9 2 2 2 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 8 9 5 8 9 5 8 9 6 10 11 6 10 11 6 10 11 16 17 18 16 17 18 16 17 18 6 12 13 6 12 13 6 12 13 5 14 15 5 14 15 5 14 15 4 14 15 4 14 15 4 14 15 -78.24 164.6985 44.3197 38.4315 -78.63 160.9912 159.9644 42.9029 -77.4759 78.1799 -44.361 -164.7539 -38.4861 -161.027 78.58 -160.0138 77.4453 -42.9477 60.3033 179.997 -60.2972 -177.2284 -57.5347 62.171 -62.1796 57.514 177.2198 -23.9923 -145.6627 95.2179 94.0604 -27.6099 -146.7293 -147.5316 90.7981 -28.3214 24.136 -95.0656 145.8023 147.6631 28.4615 -90.6707 -93.9219 146.8765 27.7443 -0.0872 119.5658 -121.4216 121.239 -119.108 -0.0954 -119.7404 -0.0874 118.9252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 108 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= 2346 NPrTT= 11205 LenC2= 2311 LenP2D= 8352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.72D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00400 0.00470 0.00560 0.01805 0.02078 0.03354 0.04150 0.04318 0.04956 0.05305 0.05416 0.05564 0.05650 0.05690 0.05760 0.06324 0.07211 0.07261 0.07273 0.07400 0.08346 0.09435 0.09661 0.11364 0.13414 0.15038 0.15774 0.16000 0.16038 0.20685 0.20880 0.27105 0.27520 0.28642 0.28816 0.30048 0.32691 0.33932 0.33953 0.34121 0.34147 0.34161 0.34167 0.34229 0.34239 0.34263 0.34379 0.34840 RFO step: Lambda=-1.68314001D-06. 1 2 0.00082066 0.00000062 0.00000280 0.00000276 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 A31 A32 A33 A34 A35 A36 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 3.69813 2.91291 2.91298 2.88667 2.93834 2.09765 2.08294 2.93847 2.08299 2.09769 2.96778 2.08695 2.08491 2.08498 2.08695 2.08451 2.09330 2.08448 1.85552 1.85583 1.84998 1.81218 2.03828 2.03769 1.83895 1.86921 1.96099 1.93114 1.98271 1.87828 1.83916 1.96104 1.86901 1.98276 1.93114 1.87816 1.84963 1.94177 1.91893 1.95628 1.92185 1.87590 1.84972 1.91906 1.94173 1.92193 1.95619 1.87574 1.93926 1.91065 1.93955 1.89146 1.89003 1.89161 -1.33294 2.89345 0.83461 0.62094 -1.43586 2.78848 2.89085 0.83406 -1.22479 1.33362 -0.83416 -2.89277 -0.62003 -2.78781 1.43677 -2.89030 1.22511 -0.83350 1.05343 -3.14126 -1.05240 3.11582 -1.07886 1.01000 -1.00902 1.07948 -3.11484 -0.38347 -2.51408 1.69304 1.63111 -0.49950 -2.57557 -2.53725 1.61533 -0.46075 0.38113 -1.69559 2.51166 2.53516 0.45844 -1.61750 -1.63333 2.57313 0.49720 0.00143 2.07626 -2.11983 2.12274 -2.08562 0.00147 -2.07315 0.00168 2.08877 0.00010 -0.00041 -0.00041 0.00001 0.00009 0.00000 -0.00005 0.00010 -0.00005 -0.00001 -0.00034 -0.00003 0.00003 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00003 -0.00003 0.00002 0.00006 0.00000 0.00004 -0.00007 -0.00005 0.00002 0.00000 0.00006 -0.00007 0.00004 -0.00005 -0.00005 0.00001 0.00007 0.00002 0.00000 -0.00004 -0.00006 0.00008 0.00001 0.00000 0.00003 -0.00005 0.00008 0.00012 0.00009 -0.00012 -0.00007 -0.00012 0.00007 -0.00001 0.00000 0.00009 0.00000 0.00002 0.00004 -0.00004 -0.00003 -0.00007 0.00000 0.00002 -0.00009 -0.00002 0.00000 -0.00004 0.00003 0.00005 0.00001 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00004 -0.00004 -0.00003 0.00006 0.00006 0.00006 -0.00001 -0.00001 -0.00001 0.00004 0.00003 0.00003 0.00001 0.00001 0.00001 -0.00007 -0.00007 -0.00007 0.00000 0.00006 0.00001 -0.00001 0.00005 0.00000 -0.00005 0.00000 -0.00004 0.00169 -0.00027 -0.00027 -0.00030 -0.00015 0.00002 -0.00009 -0.00014 -0.00009 0.00002 -0.00012 -0.00006 -0.00007 -0.00007 -0.00006 -0.00008 0.00001 -0.00008 -0.00041 -0.00040 -0.00045 0.00024 0.00045 0.00044 0.00001 0.00008 0.00002 -0.00011 0.00003 -0.00003 0.00002 0.00002 0.00008 0.00003 -0.00011 -0.00003 0.00004 0.00005 -0.00001 -0.00009 -0.00008 0.00010 0.00004 0.00000 0.00004 -0.00008 -0.00010 0.00009 0.00000 0.00006 0.00000 -0.00007 0.00006 -0.00006 0.00012 0.00020 0.00018 -0.00038 -0.00030 -0.00032 0.00071 0.00079 0.00077 -0.00009 -0.00015 -0.00017 0.00041 0.00035 0.00033 -0.00068 -0.00074 -0.00076 0.00004 0.00000 -0.00004 -0.00052 -0.00057 -0.00061 0.00061 0.00057 0.00053 0.00024 0.00030 0.00016 0.00029 0.00035 0.00021 0.00019 0.00025 0.00011 -0.00032 -0.00025 -0.00039 -0.00027 -0.00020 -0.00034 -0.00037 -0.00030 -0.00044 0.00005 0.00003 0.00003 0.00007 0.00005 0.00006 0.00008 0.00006 0.00006 -0.00028 -0.00148 -0.00147 -0.00002 0.00024 -0.00007 -0.00007 0.00029 -0.00008 -0.00009 -0.00105 -0.00008 0.00010 0.00008 -0.00007 0.00002 0.00002 0.00003 0.00027 0.00028 0.00057 -0.00036 -0.00034 -0.00031 -0.00023 0.00147 0.00000 0.00080 -0.00098 -0.00085 -0.00013 -0.00004 0.00148 -0.00101 0.00078 -0.00088 -0.00038 -0.00011 0.00087 0.00002 0.00028 -0.00063 -0.00035 0.00095 -0.00017 0.00030 -0.00002 -0.00066 0.00064 0.00069 0.00065 -0.00089 -0.00028 -0.00089 0.00180 0.00030 0.00043 0.00207 0.00057 0.00070 0.00109 -0.00041 -0.00029 -0.00144 -0.00008 0.00009 -0.00170 -0.00034 -0.00017 -0.00070 0.00067 0.00084 0.00022 -0.00004 -0.00030 0.00077 0.00051 0.00025 -0.00037 -0.00063 -0.00089 -0.00160 -0.00132 -0.00103 0.00038 0.00066 0.00095 -0.00082 -0.00055 -0.00025 0.00063 -0.00003 0.00028 -0.00013 -0.00080 -0.00048 -0.00141 -0.00207 -0.00176 0.00059 0.00168 0.00105 0.00023 0.00132 0.00068 -0.00037 0.00072 0.00009 0.00141 -0.00175 -0.00173 -0.00032 0.00009 -0.00005 -0.00016 0.00015 -0.00016 -0.00007 -0.00117 -0.00015 0.00003 0.00002 -0.00013 -0.00006 0.00002 -0.00006 -0.00013 -0.00012 0.00013 -0.00013 0.00009 0.00011 -0.00022 0.00155 0.00002 0.00069 -0.00095 -0.00088 -0.00011 -0.00002 0.00156 -0.00098 0.00067 -0.00092 -0.00035 -0.00006 0.00086 -0.00007 0.00020 -0.00054 -0.00032 0.00095 -0.00013 0.00023 -0.00012 -0.00056 0.00064 0.00075 0.00065 -0.00096 -0.00021 -0.00096 0.00192 0.00050 0.00060 0.00169 0.00027 0.00037 0.00180 0.00038 0.00048 -0.00153 -0.00023 -0.00008 -0.00129 0.00002 0.00017 -0.00138 -0.00008 0.00007 0.00026 -0.00004 -0.00034 0.00025 -0.00006 -0.00036 0.00025 -0.00006 -0.00035 -0.00136 -0.00102 -0.00087 0.00067 0.00101 0.00116 -0.00064 -0.00030 -0.00015 0.00031 -0.00028 -0.00011 -0.00040 -0.00099 -0.00082 -0.00178 -0.00237 -0.00220 0.00064 0.00171 0.00108 0.00030 0.00137 0.00074 -0.00029 0.00078 0.00015 3.69954 2.91116 2.91125 2.88635 2.93843 2.09760 2.08278 2.93862 2.08283 2.09762 2.96661 2.08681 2.08494 2.08500 2.08682 2.08445 2.09332 2.08443 1.85539 1.85571 1.85012 1.81205 2.03837 2.03780 1.83873 1.87076 1.96100 1.93183 1.98176 1.87740 1.83905 1.96102 1.87057 1.98178 1.93181 1.87725 1.84929 1.94171 1.91979 1.95621 1.92205 1.87536 1.84940 1.92001 1.94160 1.92216 1.95607 1.87517 1.93990 1.91140 1.94019 1.89050 1.88982 1.89065 -1.33102 2.89396 0.83521 0.62263 -1.43558 2.78885 2.89265 0.83444 -1.22431 1.33209 -0.83439 -2.89284 -0.62132 -2.78780 1.43693 -2.89168 1.22503 -0.83343 1.05369 -3.14130 -1.05273 3.11607 -1.07892 1.00965 -1.00877 1.07943 -3.11519 -0.38483 -2.51509 1.69217 1.63178 -0.49849 -2.57441 -2.53789 1.61503 -0.46089 0.38144 -1.69587 2.51155 2.53476 0.45745 -1.61832 -1.63511 2.57076 0.49500 0.00207 2.07797 -2.11876 2.12304 -2.08424 0.00221 -2.07343 0.00247 2.08892 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000412 0.000080 0.003537 0.000821 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.419745e-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 4 4 5 5 5 6 6 7 7 7 2 3 4 7 5 8 9 6 10 11 6 12 13 14 15 16 17 18 1.957 1.5414 1.5415 1.5276 1.5549 1.11 1.1022 1.555 1.1023 1.11 1.5705 1.1044 1.1033 1.1033 1.1044 1.1031 1.1077 1.1031 -DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0004|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 1 1 1 3 3 4 2 2 2 5 5 8 2 2 2 6 6 10 3 3 3 6 6 12 4 4 4 5 5 14 2 2 2 16 16 17 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 3 4 7 4 7 7 5 8 9 8 9 9 6 10 11 10 11 11 6 12 13 12 13 13 5 14 15 14 15 15 16 17 18 17 18 18 106.3133 106.331 105.9963 103.83 116.7849 116.7512 105.364 107.0979 112.3562 110.6461 113.6011 107.6177 105.3762 112.3593 107.0865 113.6036 110.646 107.6109 105.9761 111.2552 109.9463 112.0866 110.1139 107.481 105.9811 109.954 111.2529 110.1184 112.0815 107.4718 111.1112 109.472 111.1278 108.3729 108.2909 108.3814 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 1 1 1 4 4 4 7 7 7 1 1 1 3 3 3 7 7 7 1 1 1 3 3 3 4 4 4 2 2 2 8 8 8 9 9 9 2 2 2 10 10 10 11 11 11 3 3 3 12 12 12 13 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 8 9 5 8 9 5 8 9 6 10 11 6 10 11 6 10 11 16 17 18 16 17 18 16 17 18 6 12 13 6 12 13 6 12 13 5 14 15 5 14 15 5 14 15 4 14 15 4 14 15 4 14 -76.3718 165.7826 47.8195 35.5771 -82.2685 159.7683 165.6336 47.788 -70.1752 76.4107 -47.7939 -165.7433 -35.5253 -159.7299 82.3207 -165.602 70.1934 -47.756 60.3568 -179.981 -60.2978 178.5236 -61.8142 57.869 -57.8123 61.8499 -178.4669 -21.9713 -144.046 97.0038 93.4557 -28.619 -147.5693 -145.3738 92.5514 -26.3988 21.8372 -97.1501 143.9076 145.2537 26.2664 -92.6759 -93.5829 147.4297 28.4874 0.082 118.9609 -121.4576 121.624 -119.4971 0.0845 -118.7825 0.0964 -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 = 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 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 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 H 1S|2S|9 H 1S|2S|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 1.22407 0.97383 1.01172 1.07523 0.93898 1.80160 1.80272 1.78462 0.22757 0.22753 0.22887 0.90713 0.92103 0.69241 0.94513 0.97138 0.55802 1.17448 0.81390 0.72809 0.63080 0.90999 0.90626 0.72147 0.07284 0.05017 0.00156 1.17428 0.81417 0.72634 0.60345 0.86153 0.89306 0.92089 0.07122 0.16177 0.22975 1.17428 0.81417 0.72634 0.60344 0.86159 0.89424 0.91968 0.07143 0.16604 0.22531 1.17425 0.81425 0.72570 0.59207 0.88289 0.86768 0.92970 0.11805 0.09201 0.23658 1.17425 0.81425 0.72570 0.59209 0.88293 0.86819 0.92922 0.11810 0.09259 0.23607 1.17422 0.81426 0.72679 0.67294 0.88420 0.93702 0.90402 0.15686 0.24661 0.17930 0.51679 0.27761 0.51647 0.22440 0.51645 0.22439 0.51677 0.27772 0.52028 0.26499 0.51903 0.24166 0.51907 0.24149 0.52025 0.26505 0.51260 0.25104 0.51333 0.27597 0.51259 0.25105 -0.6985 -0.0282 2.0546 2.1702 -51.1535 -50.0890 -52.2855 -0.0251 1.8262 0.0308 0.0225 1.0870 -1.1095 -0.0251 1.8262 0.0308 -21.1137 -0.3402 30.1231 -5.8069 -0.1603 11.8466 -10.5776 -0.1865 8.2947 0.0646 -591.4653 -257.0415 -338.0952 -0.3170 22.4851 -0.3110 0.7073 25.5138 0.4514 -139.6863 -157.3744 -102.1821 0.2557 7.5638 -0.1384 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 107.5172 AuxInfo=1/0/N:7,5,6,3,4,2,1/E:(2,3)(4,5)/rA:18ClCCCCCCHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.956965 0.000000 2.810766 1.541445 0.000000 2.811112 1.541483 2.426563 0.000000 3.273237 2.462485 1.554900 2.495804 0.000000 3.274448 2.462770 2.495666 1.554969 1.570482 0.000000 2.794773 1.527561 2.613753 2.613312 3.879170 3.879085 0.000000 3.789565 2.148101 1.110031 2.817750 2.206135 3.033989 2.752300 0.000000 2.880553 2.209867 1.102244 3.401177 2.237190 3.421539 2.995576 1.785426 0.000000 2.880856 2.209958 3.401112 1.102271 3.421167 2.237303 2.995234 3.870682 4.266452 0.000000 3.789670 2.147996 2.818126 1.110048 3.035283 2.206207 2.751282 2.764647 3.870869 1.785384 0.000000 4.363729 3.366343 2.209610 3.273030 1.104368 2.233905 4.647182 2.401686 2.813467 4.262040 3.523609 0.000000 3.159029 3.022395 2.192123 3.233291 1.103285 2.208020 4.471139 3.060698 2.418331 3.972036 3.975859 1.780134 0.000000 3.162541 3.024080 3.234543 2.192312 2.208109 1.103326 4.472418 3.975727 3.974315 2.418157 3.060412 2.959536 2.329390 0.000000 4.364992 3.365918 3.271693 2.209640 2.233838 1.104364 4.646088 3.520425 4.261186 2.814345 2.401228 2.400892 2.960381 1.780059 0.000000 2.958880 2.182668 3.556033 2.881361 4.633485 4.319768 1.103077 3.781800 3.966325 2.845639 3.057730 5.481291 5.169635 4.751170 5.073559 0.000000 3.807034 2.165321 2.888303 2.888001 4.153459 4.153063 1.107724 2.583274 3.411488 3.411496 2.582380 4.707359 4.938873 4.939525 4.705601 1.792797 0.000000 2.958534 2.182864 2.882617 3.555864 4.320482 4.634016 1.103060 3.059871 2.846889 3.965890 3.781188 5.075049 4.750630 5.171778 5.480747 1.788089 1.792879 0.000000 2.7492815 1.8556032 1.6024878 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= 99 99 99 99 99 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 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= 2346 NPrTT= 11205 LenC2= 2310 LenP2D= 8300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.77D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -694.678665587735 -694.735538988778 -0.056873401043 -694.876397142692 -0.140858153914 -694.877029906708 -0.000632764016 -694.880130556411 -0.003100649703 -694.880150055928 -0.000019499516 -694.880154636043 -0.000004580115 -694.880340176769 -0.000185540726 -694.880340291547 -0.000000114778 -694.880340289596 0.000000001951 -694.880340294498 -0.000000004902 -694.880340294591 -0.000000000092 -694.880340294592 -0.000000000001 -694.880340294592 0.000000000000 -694.880340295 14 6.927642882018e+02 -2.428565998801e+03 6.457691040574e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13744728. IVT= 49786 IEndB= 49786 NGot= 939524096 MDV= 926720536 LenX= 926720536 LenY= 926710095 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.74814026e-01 -1.11053396e-02 8.08329966e-01 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 1 1 1 1 1 1 1 1 1 1 1 0.007650770 0.000558421 -0.040624435 0.000257710 -0.000737385 0.049278389 -0.002180799 -0.010224046 -0.003288781 -0.002184085 0.010379501 -0.003048706 -0.010755974 -0.010276172 -0.004668870 -0.010835738 0.010342869 -0.004265531 0.007641475 0.000013622 -0.001122075 0.004937189 0.001469468 0.006445765 0.004487627 -0.003912533 -0.001924665 0.004494138 0.003961788 -0.001789587 0.004927728 -0.001648279 0.006391359 -0.004703966 -0.003706067 0.002628015 -0.001229653 -0.003006391 -0.004244447 -0.001219490 0.003169720 -0.004242086 -0.004672977 0.003641563 0.002698183 0.003539189 0.004372762 -0.002026661 -0.003700470 -0.000093294 0.005929850 0.003547327 -0.004305546 -0.002125716 0.049278389 0.010002838 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -694.890185242758 -694.890235385308 -0.000050142550 -694.890234945192 0.000000440116 -694.890236101627 -0.000001156435 -694.890236116546 -0.000000014919 -694.890236123377 -0.000000006831 -694.890236123545 -0.000000000169 -694.890236123566 -0.000000000021 -694.890236123564 0.000000000002 -694.890236124 9 6.922433316028e+02 -2.411033034263e+03 6.374084244118e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13743963. IVT= 49786 IEndB= 49786 NGot= 939524096 MDV= 926720536 LenX= 926720536 LenY= 926710095 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= 5050 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 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 -100.662971 -9.966037 -9.900336 -9.900324 -9.896065 -9.891983 -9.891921 -9.141880 -6.966724 -6.954518 -6.954452 -0.787208 -0.708375 -0.667480 -0.647390 -0.596886 -0.512306 -0.485578 -0.433021 -0.421141 -0.386500 -0.385899 -0.363421 -0.339289 -0.310722 -0.305338 -0.297526 -0.291817 -0.289699 -0.276537 -0.236707 -0.234855 -0.027714 0.077626 0.086453 0.102902 0.109978 0.125967 0.133214 0.147394 0.150966 0.151181 0.178764 0.180899 0.194293 0.200151 0.209614 0.240733 0.249670 0.262915 0.272222 0.281807 0.294665 0.305836 0.319973 0.326246 0.352769 0.365361 0.370630 0.394611 0.419121 0.446829 0.464363 0.465707 0.470753 0.565556 0.582233 0.619023 0.641155 0.694459 0.759401 0.763666 0.876564 0.931569 0.952551 0.962184 0.995877 1.012168 1.051635 1.066061 1.094346 1.104649 1.130659 1.155365 1.165803 1.227055 1.256333 1.292100 1.468872 5.939394 5.952818 5.964902 8.723514 22.440161 22.580925 22.605358 22.632078 22.652939 22.678461 217.598201 137.017068 15.961116 15.956685 15.957678 15.956120 15.959574 15.957808 21.398044 20.480604 20.496393 20.496531 1.562464 2.242104 1.930566 1.402526 1.445679 1.326721 1.468209 1.024861 1.068769 1.026455 1.073886 0.992362 1.164018 1.375133 1.277489 1.267948 1.321521 1.756493 1.147552 2.326227 2.283059 2.293338 1.070057 1.063020 1.134682 0.986038 1.129516 1.132599 1.171547 1.289760 1.134687 1.144381 1.070060 1.231654 1.029963 1.428537 1.553621 1.262235 1.134172 1.357887 1.233210 1.674518 1.339722 1.390048 1.508138 1.486583 1.197621 2.545951 1.304930 2.229339 2.802144 2.663625 2.178336 2.179437 2.099256 1.978041 1.473232 2.957161 2.570194 3.153231 3.187540 3.126789 3.091078 3.188608 3.090729 3.150060 2.772600 2.572487 3.039268 2.862676 2.756279 2.611761 2.669054 2.563300 2.583174 2.810090 3.096667 2.806550 16.523582 16.525543 16.575733 34.766901 57.419641 57.415317 57.411384 57.391431 57.368149 57.372492 561.754168 6.922433316028D+02 PT273.900S 2017-07-12T12:10:01.000+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 H H H H H H H H H H H -0.035657 -0.009566 -0.456464 -0.456501 -0.433186 -0.433386 -0.696229 0.205601 0.259130 0.259152 0.205516 0.214732 0.239305 0.239437 0.214698 0.236357 0.210703 0.236356 0.00000 -9.89198 -9.89192 -9.14188 -6.96672 -6.95452 -6.95445 -0.78721 -0.70838 -0.66748 -0.64739 -0.59689 -0.51231 -0.48558 -0.43302 -0.42114 -0.38650 -0.38590 -0.36342 -0.33929 -0.31072 -0.30534 -0.29753 -0.29182 -0.28970 -0.27654 -0.23671 -0.23485 -0.02771 0.07763 0.08645 0.10290 0.10998 0.12597 0.13321 0.14739 0.15097 0.15118 0.17876 0.18090 0.19429 0.20015 0.20961 0.24073 0.24967 0.26292 0.27222 0.28181 0.29467 0.30584 0.31997 0.32625 0.35277 0.36536 0.37063 0.39461 0.41912 0.44683 0.46436 0.46571 0.47075 0.56556 0.58223 0.61902 0.64115 0.69446 0.75940 0.76367 0.87656 0.93157 0.95255 0.96218 0.99588 1.01217 1.05164 1.06606 1.09435 1.10465 1.13066 1.15537 1.16580 1.22705 1.25633 1.29210 1.46887 5.93939 5.95282 5.96490 8.72351 22.44016 22.58092 22.60536 22.63208 22.65294 22.67846 217.59820 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 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-0.77236 -0.39134 0.44524 -1.16776 0.15777 -0.22517 -1.14695 1.46848 0.42500 0.93751 0.66158 -0.20565 -0.03444 0.26724 -0.00006 0.04370 0.02275 0.04269 -0.08055 0.02208 -0.03898 -0.12618 0.02195 -0.00649 0.00816 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 H 1S 2S 9 H 1S 2S 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 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 H 1S|2S|9 H 1S|2S|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 0.74382 1.22405 0.97399 1.01233 1.07368 0.94160 1.80129 1.80223 1.78410 0.22808 0.22807 0.22972 0.89742 0.90881 0.67573 0.97694 0.99605 0.62121 1.17471 0.81382 0.73794 0.63384 0.90108 0.89856 0.64340 0.02865 0.02345 0.09421 1.17432 0.81419 0.72659 0.62062 0.85498 0.88677 0.91227 0.08350 0.15624 0.21943 1.17432 0.81419 0.72659 0.62061 0.85498 0.88786 0.91115 0.08334 0.15959 0.21615 1.17432 0.81427 0.72516 0.61679 0.87060 0.85212 0.92489 0.11977 0.10029 0.21907 1.17432 0.81427 0.72515 0.61680 0.87055 0.85284 0.92421 0.11974 0.10101 0.21827 1.17424 0.81430 0.72593 0.69025 0.87559 0.93860 0.90153 0.14575 0.24747 0.17880 0.51116 0.28976 0.51223 0.22784 0.51222 0.22791 0.51116 0.28968 0.51572 0.27684 0.51498 0.24704 0.51498 0.24714 0.51573 0.27683 0.50830 0.25165 0.50726 0.28830 0.50830 0.25162 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 H H H H H H H H H H H -0.119105 0.050347 -0.448933 -0.448779 -0.417292 -0.417154 -0.692442 0.199080 0.259935 0.259867 0.199163 0.207435 0.237980 0.237888 0.207446 0.240048 0.204435 0.240080 0.00000 -2.88449959e-01 -1.30508597e-02 1.00909584e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7332 -0.0332 2.5649 2.6678 -50.7054 -49.8612 -53.0775 -0.0331 2.5749 0.0408 0.5093 1.3535 -1.8628 -0.0331 2.5749 0.0408 -19.1993 -0.2847 32.6587 -5.0758 -0.1525 12.7656 -10.6697 -0.1866 8.5062 0.0747 -601.7603 -264.2686 -361.9065 -0.2515 22.3021 -0.2526 0.6904 27.1764 0.4591 -142.2018 -164.9277 -107.4024 0.2712 7.5272 -0.1491 0 -694.8902361 4.757E-9 1.731E-4 0.3786654,1.0062593,-1.3849247,-0.0246224,1.9143722,0.0303318 C01 [X(C6H11Cl1)] -0.28845 -0.0130509 1.0090958 @ -0.000011334 0.000000642 -0.000100646 -0.000442401 0.000005479 -0.000085466 0.000345965 0.000570498 0.000239967 0.000352041 -0.000585108 0.000237891 0.000039548 0.000277909 -0.000105010 0.000041224 -0.000271040 -0.000137824 -0.000234555 -0.000001341 -0.000135247 0.000008505 -0.000154280 -0.000028306 -0.000054407 0.000017148 0.000033333 -0.000049850 -0.000022408 0.000027022 0.000009398 0.000163884 -0.000031938 -0.000003093 -0.000001824 -0.000054028 -0.000097643 -0.000012440 -0.000018568 -0.000112052 0.000018604 -0.000008504 0.000001470 0.000002902 -0.000040219 0.000047808 -0.000012916 0.000086473 0.000111496 -0.000001262 0.000033937 0.000047880 0.000005554 0.000087135 107.5172 AuxInfo=1/0/N:7,5,6,3,4,2,1/E:(2,3)(4,5)/rA:18ClCCCCCCHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000138684 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H11Cl)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 107.5172 0 1 AuxInfo=1/0/N:7,5,6,3,4,2,1/E:(2,3)(4,5)/rA:18ClCCCCCCHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23715.inp" -scrdir="/scratch/" chk=000138684-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138684 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 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 3 0 0 0 0 0 0 1 1 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| 0.000606 0.000191 0.013023 0.004186 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.727762e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 386.4910278717 100 224 100 32 32 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 0 107.5172 AuxInfo=1/0/N:7,5,6,3,4,2,1/E:(2,3)(4,5)/rA:18ClCCCCCCHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.956966 0.000000 2.810766 1.541445 0.000000 2.811113 1.541484 2.426563 0.000000 3.273237 2.462485 1.554900 2.495804 0.000000 3.274448 2.462770 2.495666 1.554969 1.570482 0.000000 2.794773 1.527561 2.613753 2.613313 3.879170 3.879086 0.000000 3.789564 2.148100 1.110031 2.817750 2.206135 3.033989 2.752300 0.000000 2.880553 2.209867 1.102244 3.401178 2.237190 3.421539 2.995576 1.785426 0.000000 2.880856 2.209959 3.401112 1.102272 3.421167 2.237303 2.995234 3.870682 4.266453 0.000000 3.789670 2.147995 2.818126 1.110048 3.035283 2.206207 2.751282 2.764647 3.870869 1.785384 0.000000 4.363729 3.366343 2.209611 3.273030 1.104369 2.233906 4.647183 2.401686 2.813468 4.262041 3.523610 0.000000 3.159029 3.022395 2.192123 3.233291 1.103284 2.208019 4.471140 3.060698 2.418331 3.972036 3.975858 1.780133 0.000000 3.162542 3.024080 3.234544 2.192312 2.208109 1.103326 4.472419 3.975726 3.974315 2.418157 3.060411 2.959536 2.329390 0.000000 4.364992 3.365918 3.271693 2.209639 2.233838 1.104364 4.646088 3.520425 4.261186 2.814345 2.401228 2.400892 2.960380 1.780059 0.000000 2.958881 2.182668 3.556033 2.881361 4.633485 4.319768 1.103078 3.781800 3.966326 2.845639 3.057730 5.481291 5.169635 4.751171 5.073559 0.000000 3.807034 2.165321 2.888303 2.888001 4.153459 4.153064 1.107724 2.583274 3.411488 3.411496 2.582380 4.707359 4.938873 4.939525 4.705601 1.792797 0.000000 2.958534 2.182864 2.882618 3.555865 4.320482 4.634016 1.103060 3.059871 2.846890 3.965891 3.781188 5.075050 4.750631 5.171779 5.480747 1.788089 1.792879 0.000000 C6H11Cl C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 107.5172 AuxInfo=1/0/N:7,5,6,3,4,2,1/E:(2,3)(4,5)/rA:18ClCCCCCCHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 2.7492814 1.8556029 1.6024877 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= 2346 NPrTT= 11205 LenC2= 2310 LenP2D= 8300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.77D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -694.711507732509 -694.761856918962 -0.050349186453 -694.884254239193 -0.122397320231 -694.884417068455 -0.000162829262 -694.890236916869 -0.005819848413 -694.890278266287 -0.000041349418 -694.890286291287 -0.000008025001 -694.890286456478 -0.000000165191 -694.890209138885 0.000077317593 -694.890209378704 -0.000000239818 -694.890209374417 0.000000004287 -694.890209385324 -0.000000010907 -694.890209385555 -0.000000000232 -694.890209385627 -0.000000000071 -694.890209385641 -0.000000000015 -694.890209386 15 6.922432583206e+02 -2.411032806996e+03 6.374083114184e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13744131. IVT= 49954 IEndB= 49954 NGot= 939524096 MDV= 926720368 LenX= 926720368 LenY= 926709927 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= 5050 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= 939523812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13740778. 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= 5050 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= 3.82D-15 1.75D-09 XBig12= 8.41D+01 5.40D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.82D-15 1.75D-09 XBig12= 5.73D+00 4.78D-01. 54 vectors produced by pass 2 Test12= 3.82D-15 1.75D-09 XBig12= 1.20D-02 2.51D-02. 54 vectors produced by pass 3 Test12= 3.82D-15 1.75D-09 XBig12= 8.62D-06 5.64D-04. 23 vectors produced by pass 4 Test12= 3.82D-15 1.75D-09 XBig12= 3.01D-10 2.56D-06. 2 vectors produced by pass 5 Test12= 3.82D-15 1.75D-09 XBig12= 7.36D-15 2.10D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 241 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.076 -2.007 74.907 -0.003 0.006 63.662 106.348 -15.415 135.422 -0.017 0.035 97.273 (Enter /mnt/data/applications/G09/g09/l716.exe) PT340.200S 2017-07-12T12:12:05.000+02:00 -100.66298 -9.96603 -9.90033 -9.90032 -9.89607 -9.89199 -9.89193 -9.14189 -6.96673 -6.95453 -6.95446 -0.78721 -0.70838 -0.66748 -0.64739 -0.59689 -0.51230 -0.48558 -0.43302 -0.42114 -0.38650 -0.38590 -0.36343 -0.33929 -0.31072 -0.30534 -0.29753 -0.29182 -0.28970 -0.27654 -0.23671 -0.23485 -0.02771 0.07762 0.08646 0.10290 0.10997 0.12597 0.13321 0.14739 0.15096 0.15118 0.17876 0.18090 0.19430 0.20015 0.20962 0.24074 0.24966 0.26292 0.27222 0.28180 0.29466 0.30582 0.31997 0.32625 0.35278 0.36537 0.37063 0.39460 0.41913 0.44683 0.46437 0.46571 0.47074 0.56555 0.58224 0.61900 0.64115 0.69445 0.75941 0.76370 0.87655 0.93157 0.95257 0.96218 0.99588 1.01218 1.05163 1.06608 1.09434 1.10465 1.13066 1.15536 1.16580 1.22708 1.25633 1.29211 1.46888 5.93945 5.95283 5.96490 8.72350 22.44016 22.58092 22.60536 22.63208 22.65294 22.67846 217.59819 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 H H H H H H H H H H H -0.119104 0.050316 -0.448772 -0.448612 -0.417494 -0.417319 -0.692478 0.199049 0.259899 0.259826 0.199129 0.207486 0.238045 0.237940 0.207490 0.240057 0.204454 0.240090 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl C C C C C C -0.119104 0.050316 0.010175 0.010343 0.028037 0.028110 -0.007877 0.00000 -4.88716405e-01 9.28805013e-01 8.13294215e-04 7.30755161e+01 -2.00671831e+00 7.49067386e+01 -2.57540869e-03 6.37254114e-03 6.36623928e+01 -17.9934 -0.0012 -0.0008 0.0028 8.9472 12.4801 56.6336 139.9726 224.1247 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 56.3893 139.9288 224.1218 252.7156 280.0781 348.6510 349.8329 491.2546 560.4293 634.9377 751.0906 790.8902 837.9929 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