Gaussian 09 GINC-KIMIK2064 CBGUSER 000079900 EM64L-G09RevD.01 12-Jun-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 187.55879999999996 0 1 AuxInfo=1/0/N:11,12,13,10,8,9,4,5,6,7,1,3,2/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26ClOOC3C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;;s2;s1s4s5;s4s6;s5s6;s2;s4;s5;s3s10;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26982.inp" -scrdir="/scratch/" chk=000079900.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 000079900 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 35 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 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 0 0 0 0 1 1 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 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 R25 R26 1 2 2 3 3 4 4 4 5 5 5 6 6 8 9 10 10 10 11 11 11 12 12 12 13 13 7 6 10 13 26 7 8 11 7 9 12 8 9 14 15 13 16 17 18 19 20 21 22 23 24 25 1.7316 1.3611 1.4269 1.4225 0.9727 1.3949 1.3949 1.4952 1.395 1.3948 1.4951 1.3948 1.3949 1.0874 1.0864 1.5165 1.0977 1.0954 1.095 1.095 1.0957 1.095 1.0951 1.0956 1.0945 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A38 A39 A40 A41 A42 A43 A44 6 13 7 7 8 7 7 9 2 2 8 1 1 4 4 4 6 5 5 6 2 2 2 13 13 16 4 4 4 18 18 19 5 5 5 21 21 22 3 3 3 10 10 24 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 26 8 11 11 9 12 12 8 9 9 4 5 5 6 14 14 6 15 15 13 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 10 24 25 24 25 25 117.0703 107.4771 120.0088 121.8412 118.15 120.0002 121.8411 118.1587 119.9988 119.9958 120.0054 119.9974 120.0115 119.9911 119.9949 120.7451 119.26 119.9996 118.7286 121.2481 109.0407 110.9311 109.521 107.4146 109.916 109.9858 110.6026 110.5972 111.8856 109.5491 107.0356 107.0358 110.5912 110.575 111.9972 109.5192 106.9889 107.032 109.044 107.7331 108.6916 111.1407 111.1479 108.9908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 6 6 6 26 26 26 8 8 11 11 7 7 11 11 7 7 7 8 8 8 9 9 12 12 7 7 12 12 7 7 7 9 9 9 2 2 9 9 2 2 8 8 2 2 2 16 16 16 17 17 17 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 6 6 10 10 10 13 13 13 7 7 7 7 8 8 8 8 11 11 11 11 11 11 7 7 7 7 9 9 9 9 12 12 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 13 8 9 13 16 17 10 24 25 1 5 1 5 6 14 6 14 18 19 20 18 19 20 1 4 1 4 6 15 6 15 21 22 23 21 22 23 4 14 4 14 5 15 5 15 3 24 25 3 24 25 3 24 25 149.9936 -30.0161 -150.9657 -32.8678 88.7234 -57.9679 62.7598 -179.28 179.9993 0.0025 0.0053 -179.9915 -0.0056 -179.9777 179.9886 0.0165 -60.7698 60.7753 -179.9989 119.2361 -119.2188 0.007 -179.9946 0.0021 0.0072 -179.9961 -0.0037 -178.2541 179.9945 1.7442 -60.5133 60.9716 -179.7491 119.4885 -119.0267 0.2527 179.9943 -0.0332 0.0039 179.9765 -179.9896 -1.7843 0.0007 178.206 59.13 -59.4867 178.9344 -61.1568 -179.7735 58.6476 179.1976 60.5809 -60.9981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 156 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 26 26 26 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= 5886 NPrTT= 29231 LenC2= 5390 LenP2D= 17961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.56D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00454 0.00565 0.00830 0.00830 0.01387 0.01585 0.01625 0.01804 0.02156 0.02156 0.02157 0.02157 0.02159 0.02173 0.02213 0.05493 0.05714 0.05822 0.06016 0.07211 0.07224 0.07284 0.07335 0.10933 0.11621 0.13381 0.13895 0.15604 0.16000 0.16000 0.16000 0.16001 0.16001 0.16111 0.16243 0.16327 0.18283 0.22159 0.22608 0.23488 0.23620 0.24975 0.25000 0.25004 0.25297 0.27345 0.30100 0.30971 0.32894 0.33521 0.34000 0.34168 0.34206 0.34235 0.34239 0.34243 0.34246 0.34296 0.34623 0.34932 0.35164 0.35854 0.40629 0.42588 0.42736 0.43418 0.46454 0.46503 0.47018 0.49623 0.53390 0.53796 RFO step: Lambda=-2.24210052D-06. 1 2 3 0.00147524 0.00000162 0.00000000 0.00000210 0.00000164 0.00000164 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A38 A39 A40 A41 A42 A43 A44 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 3.47532 2.65813 2.79223 2.76590 1.87388 2.68041 2.66854 2.86179 2.66876 2.68309 2.86320 2.67207 2.67101 2.06804 2.06681 2.88668 2.09415 2.09582 2.08860 2.08859 2.08322 2.08865 2.08859 2.08380 2.09737 2.08410 2.06358 1.87422 2.04516 2.13276 2.10527 2.05155 2.13274 2.09889 2.01285 2.16763 2.10270 2.06174 2.06365 2.15780 2.10966 2.09952 2.07399 2.09949 2.06553 2.11816 1.83761 1.91364 1.92092 1.92742 1.94561 1.91721 1.94042 1.94039 1.93548 1.86062 1.89216 1.89222 1.94066 1.94138 1.93717 1.86010 1.89062 1.89117 1.94607 1.94121 1.84444 1.91126 1.91859 1.90087 3.13299 -0.01263 -3.08466 -1.01111 1.09968 -0.94659 1.19227 -3.03067 -3.14155 -0.00127 -0.00091 3.13937 -0.00038 3.13838 -3.14104 -0.00228 -1.03303 1.03701 -3.13957 2.10758 -2.10557 0.00104 3.14076 0.00048 -0.00118 -3.14146 0.00198 -3.13987 -3.13928 0.00206 -1.03767 1.03253 3.13961 2.10357 -2.10942 -0.00233 3.14053 0.00173 0.00280 -3.13600 -3.14099 0.00086 -0.00361 3.13823 1.12121 -1.03474 -3.12243 -0.94310 -3.09905 1.09645 -3.07949 1.04775 -1.03994 -0.00046 -0.00004 -0.00039 0.00010 0.00028 0.00024 0.00001 0.00014 0.00041 -0.00023 0.00008 0.00000 0.00010 0.00003 0.00011 -0.00002 0.00004 0.00023 0.00006 0.00006 0.00003 0.00005 0.00006 0.00003 0.00005 0.00010 -0.00018 0.00003 0.00002 -0.00014 0.00012 0.00000 -0.00014 0.00015 0.00002 -0.00009 0.00006 0.00007 0.00005 -0.00012 -0.00002 -0.00005 0.00006 0.00005 0.00009 -0.00015 -0.00009 0.00001 0.00012 0.00008 -0.00006 -0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00006 0.00005 -0.00001 -0.00001 -0.00006 -0.00005 0.00006 0.00006 0.00014 0.00002 -0.00003 -0.00013 -0.00006 0.00007 0.00000 -0.00001 -0.00005 0.00000 0.00002 -0.00002 -0.00007 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00004 -0.00003 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00004 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 0.00000 0.00000 -0.00003 0.00000 0.00005 0.00002 0.00005 -0.00177 -0.00050 -0.00088 -0.00018 0.00006 0.00028 -0.00003 0.00022 0.00037 -0.00021 0.00021 0.00000 0.00025 0.00004 0.00008 0.00038 0.00011 0.00012 0.00006 0.00007 0.00011 0.00007 0.00006 0.00011 0.00011 0.00010 0.00043 0.00012 0.00050 -0.00041 -0.00008 0.00029 -0.00035 0.00006 0.00043 -0.00024 -0.00021 0.00037 0.00033 -0.00070 -0.00005 -0.00013 0.00018 0.00017 0.00007 -0.00024 0.00054 0.00094 -0.00022 -0.00024 -0.00049 -0.00045 0.00005 0.00006 -0.00006 0.00004 -0.00003 -0.00004 0.00007 0.00007 -0.00009 0.00003 -0.00003 -0.00004 0.00020 0.00036 -0.00031 0.00007 -0.00036 0.00002 0.00066 0.00037 0.00154 0.00203 0.00193 -0.00130 -0.00082 -0.00079 0.00024 0.00001 0.00008 -0.00016 -0.00017 -0.00019 0.00000 -0.00002 0.00013 0.00024 0.00018 -0.00004 0.00007 0.00001 -0.00022 0.00001 -0.00013 0.00011 0.00012 0.00025 0.00003 0.00015 -0.00002 0.00011 0.00004 0.00008 0.00021 0.00014 0.00002 0.00004 0.00030 0.00032 0.00003 -0.00010 -0.00028 -0.00041 0.00087 0.00023 0.00038 -0.00043 -0.00107 -0.00092 0.00067 0.00003 0.00018 -0.00096 0.00010 -0.00072 0.00029 0.00043 0.00033 0.00001 0.00027 0.00066 -0.00044 0.00010 -0.00007 0.00003 0.00003 0.00021 -0.00041 0.00000 0.00062 0.00010 0.00009 -0.00002 0.00007 0.00010 -0.00001 0.00002 0.00020 -0.00081 0.00037 0.00000 -0.00040 0.00040 -0.00002 -0.00041 0.00043 0.00000 -0.00016 0.00016 0.00010 0.00007 -0.00017 -0.00005 -0.00021 0.00026 0.00007 0.00059 -0.00066 -0.00056 -0.00061 0.00153 0.00023 -0.00018 -0.00040 -0.00012 -0.00010 -0.00006 -0.00055 0.00045 0.00039 -0.00017 -0.00016 -0.00010 -0.00049 0.00045 0.00049 0.00042 -0.00001 0.00045 -0.00099 -0.00025 0.00043 0.00020 0.00036 -0.00337 -0.00372 -0.00364 -0.00129 -0.00227 -0.00150 -0.00113 -0.00037 -0.00057 0.00019 0.00023 0.00053 -0.00032 -0.00003 0.00048 -0.00035 0.00004 0.00107 0.00023 0.00062 0.00108 0.00032 0.00092 0.00016 -0.00012 0.00029 0.00003 0.00044 0.00073 -0.00010 0.00034 0.00057 -0.00026 0.00018 0.00009 -0.00020 -0.00006 -0.00035 -0.00016 -0.00059 0.00000 -0.00043 -0.00061 -0.00020 0.00004 0.00031 0.00073 0.00097 0.00079 0.00120 0.00144 -0.00273 -0.00041 -0.00160 0.00011 0.00048 0.00062 -0.00003 0.00049 0.00104 -0.00065 0.00031 -0.00008 0.00027 0.00008 0.00029 -0.00002 0.00011 0.00073 0.00016 0.00016 0.00009 0.00013 0.00015 0.00010 0.00012 0.00029 -0.00037 0.00048 0.00050 -0.00081 0.00031 0.00028 -0.00077 0.00049 0.00044 -0.00040 -0.00004 0.00047 0.00040 -0.00087 -0.00010 -0.00034 0.00044 0.00023 0.00067 -0.00090 -0.00002 0.00033 0.00131 -0.00002 -0.00068 -0.00085 -0.00007 -0.00005 -0.00012 -0.00051 0.00041 0.00035 -0.00010 -0.00009 -0.00019 -0.00046 0.00042 0.00044 0.00062 0.00035 0.00013 -0.00091 -0.00061 0.00045 0.00087 0.00073 -0.00183 -0.00169 -0.00170 -0.00260 -0.00309 -0.00229 -0.00089 -0.00036 -0.00049 0.00004 0.00007 0.00034 -0.00032 -0.00005 0.00061 -0.00011 0.00022 0.00102 0.00030 0.00063 0.00085 0.00033 0.00080 0.00027 0.00001 0.00054 0.00006 0.00059 0.00071 0.00001 0.00038 0.00065 -0.00005 0.00032 0.00011 -0.00016 0.00025 -0.00002 -0.00013 -0.00069 -0.00028 -0.00084 0.00026 0.00004 0.00042 -0.00011 -0.00033 0.00005 0.00146 0.00123 0.00162 3.47259 2.65772 2.79063 2.76601 1.87437 2.68103 2.66851 2.86228 2.66980 2.68245 2.86351 2.67200 2.67128 2.06812 2.06709 2.88666 2.09426 2.09655 2.08876 2.08874 2.08331 2.08879 2.08875 2.08390 2.09750 2.08439 2.06321 1.87471 2.04566 2.13195 2.10558 2.05183 2.13198 2.09938 2.01329 2.16723 2.10266 2.06221 2.06405 2.15693 2.10956 2.09918 2.07443 2.09972 2.06620 2.11726 1.83759 1.91397 1.92222 1.92740 1.94493 1.91635 1.94034 1.94034 1.93536 1.86011 1.89257 1.89257 1.94056 1.94128 1.93698 1.85965 1.89104 1.89161 1.94669 1.94156 1.84458 1.91035 1.91798 1.90132 3.13386 -0.01190 -3.08649 -1.01280 1.09797 -0.94918 1.18919 -3.03296 3.14074 -0.00163 -0.00140 3.13941 -0.00031 3.13872 -3.14136 -0.00233 -1.03242 1.03689 -3.13936 2.10860 -2.10527 0.00167 -3.14157 0.00080 -0.00038 -3.14119 0.00198 -3.13933 -3.13922 0.00266 -1.03696 1.03254 3.13999 2.10422 -2.10947 -0.00201 3.14064 0.00157 0.00304 -3.13602 -3.14112 0.00018 -0.00390 3.13740 1.12147 -1.03470 -3.12201 -0.94321 -3.09939 1.09650 -3.07803 1.04898 -1.03832 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000465 0.000099 0.007803 0.001475 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.348256e-06 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 R25 R26 1 2 2 3 3 4 4 4 5 5 5 6 6 8 9 10 10 10 11 11 11 12 12 12 13 13 7 6 10 13 26 7 8 11 7 9 12 8 9 14 15 13 16 17 18 19 20 21 22 23 24 25 1.8391 1.4066 1.4776 1.4637 0.9916 1.4184 1.4121 1.5144 1.4122 1.4198 1.5151 1.414 1.4134 1.0944 1.0937 1.5276 1.1082 1.1091 1.1052 1.1052 1.1024 1.1053 1.1052 1.1027 1.1099 1.1029 -DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-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 = 0.0002|-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 = 0.0001 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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 6 13 7 7 8 7 7 9 2 2 8 1 1 4 4 4 6 5 5 6 2 2 2 13 13 16 4 4 4 18 18 19 5 5 5 21 21 22 3 3 3 10 10 24 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 26 8 11 11 9 12 12 8 9 9 4 5 5 6 14 14 6 15 15 13 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 10 24 25 24 25 25 118.2345 107.3852 117.179 122.1981 120.6228 117.5452 122.1971 120.2576 115.3276 124.1959 120.4761 118.1288 118.2384 123.6328 120.8748 120.2939 118.8311 120.2918 118.3463 121.3619 105.2873 109.6433 110.0604 110.4332 111.475 109.8478 111.1778 111.176 110.8948 106.6054 108.4127 108.4164 111.1917 111.2327 110.9919 106.5761 108.3243 108.3559 111.5016 111.223 105.6788 109.5074 109.9269 108.912 -DE/DX = -0.0002|-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 = -0.0001|-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 = 0.0001|-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|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 10 10 6 6 6 26 26 26 8 8 11 11 7 7 11 11 7 7 7 8 8 8 9 9 12 12 7 7 12 12 7 7 7 9 9 9 2 2 9 9 2 2 8 8 2 2 2 16 16 16 17 17 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 6 6 10 10 10 13 13 13 7 7 7 7 8 8 8 8 11 11 11 11 11 11 7 7 7 7 9 9 9 9 12 12 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 8 9 13 16 17 10 24 25 1 5 1 5 6 14 6 14 18 19 20 18 19 20 1 4 1 4 6 15 6 15 21 22 23 21 22 23 4 14 4 14 5 15 5 15 3 24 25 3 24 25 3 24 179.5069 -0.7237 -176.7383 -57.9322 63.0069 -54.2354 68.3122 -173.6446 180.0022 -0.0729 -0.0523 179.8726 -0.0218 179.8159 -179.9682 -0.1306 -59.1882 59.4161 -179.8843 120.7554 -120.6403 0.0593 -180.0478 0.0274 -0.0675 -179.9923 0.1132 -179.9011 -179.8675 0.1183 -59.454 59.1596 179.8867 120.5257 -120.8607 -0.1336 179.939 0.099 0.1603 -179.6797 -179.9653 0.0495 -0.2071 179.8076 64.2408 -59.2861 -178.9019 -54.0356 -177.5625 62.8217 -176.4416 60.0315 -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 = 0.0|-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 = 0.0001|-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 0 0 0 187.55879999999996 AuxInfo=1/0/N:11,12,13,10,8,9,4,5,6,7,1,3,2/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26ClOOC3C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;;s2;s1s4s5;s4s6;s5s6;s2;s4;s5;s3s10;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.882485 0.000000 7.956538 2.783893 0.000000 2.712901 3.658395 5.693760 0.000000 2.713102 3.658533 5.869461 2.416022 0.000000 4.521429 1.361056 3.801317 2.415814 2.416017 0.000000 1.731645 4.150840 6.305921 1.394945 1.394961 2.789784 0.000000 4.010297 2.386653 4.445529 1.394853 2.789851 1.394761 2.416143 0.000000 4.010355 2.386779 4.668367 2.789667 1.394833 1.394948 2.416035 2.416025 0.000000 6.654329 1.426902 2.393970 4.750028 4.153017 2.378266 4.965516 3.614354 2.783492 0.000000 3.058140 4.865852 6.641973 1.495198 3.800368 3.769400 2.526302 2.479740 4.284360 6.055768 0.000000 3.058480 4.866030 6.954517 3.800315 1.495146 3.769627 2.526268 4.284493 2.479791 5.055368 5.052545 0.000000 7.985751 2.397475 1.422466 5.867367 5.597837 3.608189 6.285173 4.602702 4.253715 1.516543 7.015262 6.538475 0.000000 4.875841 2.616890 4.260017 2.163068 3.877187 2.147187 3.406535 1.087402 3.396427 3.943304 2.683743 5.371641 4.617223 0.000000 4.853714 2.650982 4.710243 3.875636 2.140721 2.167617 3.391697 3.408619 1.086436 2.518344 5.370438 2.648187 4.024348 4.303087 0.000000 6.299451 2.088108 2.622729 4.658507 3.824986 2.525613 4.700703 3.720711 2.602271 1.097727 5.994917 4.599104 2.121645 4.202662 2.310395 0.000000 6.945687 2.068920 3.343392 5.269394 4.306865 2.880660 5.302141 4.226120 2.939778 1.095368 6.649178 4.993499 2.152084 4.657673 2.346045 1.796323 0.000000 2.987656 5.530102 7.543659 2.141695 4.158697 4.406557 2.848566 3.199815 4.790231 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0.98026 0.37331 -0.14212 -0.14248 -0.20483 0.26547 -0.25493 0.04832 -0.03596 -0.20474 -0.09314 -0.05295 0.07683 0.47254 0.36020 -0.00883 0.15346 0.00831 -0.00186 0.01093 -0.00230 -0.00617 -0.01305 -0.01503 0.03201 -0.00364 -0.02305 0.01462 -0.01076 0.00935 0.02675 -0.00536 -0.04679 0.00388 -0.00114 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74381 1.22406 0.97438 1.00961 1.08765 0.91647 1.78404 1.80355 1.80141 0.22832 0.22663 0.22768 0.69101 0.94044 0.90380 0.55946 0.92323 0.94777 1.13216 0.85954 0.93234 0.88574 1.01723 1.20282 1.26776 0.19033 0.35242 0.43728 1.13227 0.85958 0.94289 0.89055 1.24822 1.04601 1.17533 0.44613 0.26193 0.42878 1.17435 0.81393 0.75999 0.30331 0.91852 0.91223 0.77479 -0.22386 -0.26299 0.17435 1.17435 0.81387 0.75818 0.31702 0.91860 0.91240 0.77414 -0.25385 -0.23691 0.17173 1.17437 0.81395 0.77831 0.23647 0.77969 0.97763 0.81576 -0.02907 -0.15010 0.18150 1.17426 0.81379 0.73160 0.76002 0.78262 0.96407 0.88211 0.00548 0.24849 0.26232 1.17428 0.81401 0.74591 0.55455 0.91604 0.92899 0.81525 0.18973 0.25744 0.25172 1.17425 0.81398 0.74457 0.55143 0.91906 0.92564 0.82507 0.14363 0.26170 0.28152 1.17432 0.81415 0.74923 0.58694 0.85973 0.82701 0.94137 0.04747 0.10642 0.17423 1.17414 0.81429 0.72387 0.71649 0.93296 0.88663 0.93663 0.22625 0.17285 0.23371 1.17414 0.81429 0.72403 0.71460 0.93919 0.88071 0.93617 0.23736 0.16333 0.23499 1.17432 0.81419 0.74418 0.60306 0.91599 0.83398 0.87406 0.11641 0.13161 0.15011 0.51597 0.22452 0.51986 0.21996 0.51501 0.25355 0.51997 0.27867 0.51039 0.24589 0.51046 0.24603 0.51559 0.25537 0.51040 0.24505 0.51044 0.24497 0.51613 0.25828 0.52028 0.27344 0.51790 0.26300 0.49224 0.15240 -0.2186 -1.3301 1.1320 1.7602 -92.0534 -73.9737 -89.7638 6.8533 -6.0590 1.0660 -6.7897 11.2899 -4.5001 6.8533 -6.0590 1.0660 -64.8023 11.8450 12.2357 -25.2497 -23.5803 38.1006 -10.9884 -1.1733 4.5674 -5.6403 -3807.9997 -927.2767 -201.9693 133.6427 -97.5884 -11.3727 -4.3570 20.1121 -0.6490 -725.5138 -681.2280 -195.9089 32.5348 10.9664 11.5621 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.55879999999996 AuxInfo=1/0/N:11,12,13,10,8,9,4,5,6,7,1,3,2/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26ClOOC3C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;;s2;s1s4s5;s4s6;s5s6;s2;s4;s5;s3s10;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.028299 0.000000 8.661979 2.866903 0.000000 2.802440 3.698269 6.315445 0.000000 2.798981 3.773155 6.327862 2.495056 0.000000 4.625112 1.406622 4.155554 2.458214 2.457285 0.000000 1.839062 4.189717 6.851223 1.418413 1.412249 2.786050 0.000000 4.107416 2.383215 4.973989 1.412129 2.846769 1.413999 2.415744 0.000000 4.114209 2.492226 4.983914 2.855525 1.419832 1.413437 2.421762 2.454483 0.000000 6.920673 1.477583 2.472796 4.931574 4.322680 2.475549 5.114923 3.742001 2.903101 0.000000 3.111064 4.923160 7.379496 1.514394 3.883800 3.846755 2.567964 2.542863 4.369915 6.272886 0.000000 3.108143 5.037553 7.399205 3.885625 1.515142 3.845125 2.563274 4.361906 2.545497 5.267951 5.128731 0.000000 8.310126 2.388918 1.463652 6.085798 5.805094 3.719445 6.478813 4.757441 4.392705 1.527567 7.282600 6.793524 0.000000 4.981492 2.562628 4.787271 2.179637 3.940854 2.165512 3.419420 1.094359 3.436108 4.037788 2.758933 5.455936 4.735285 0.000000 4.963778 2.782685 4.851446 3.949160 2.164886 2.191593 3.409488 3.452881 1.093707 2.595248 5.463550 2.724667 4.115686 4.346419 0.000000 6.849011 2.124190 2.697930 5.115501 4.185297 2.753123 5.113162 4.070138 2.833659 1.108174 6.511255 4.959247 2.177954 4.505974 2.337646 0.000000 6.914592 2.130131 3.438940 5.163218 4.254736 2.795871 5.175130 4.105331 2.899418 1.109058 6.552663 5.033977 2.191785 4.523357 2.406960 1.814560 0.000000 3.005744 5.610251 8.210413 2.173543 4.235161 4.496469 2.891655 3.279076 4.879108 6.918741 1.105241 5.329230 7.970262 3.532330 5.950961 7.228493 7.047805 0.000000 3.008129 5.610046 7.913699 2.173513 4.237248 4.496219 2.893084 3.278388 4.880803 6.915871 1.105232 5.331772 7.949714 3.532296 5.953453 7.004247 7.273666 1.772366 0.000000 4.210329 4.863102 7.104338 2.167830 4.662576 4.045402 3.473783 2.633408 4.871799 6.305054 1.102392 6.020858 7.114842 2.385828 5.947564 6.648577 6.678494 1.790675 1.790710 0.000000 3.007508 5.713201 7.931100 4.239816 2.174396 4.494244 2.890017 4.872430 3.281383 5.984652 5.333174 1.105268 7.486974 5.949351 3.498182 5.534043 5.889854 5.592266 5.306126 6.281595 0.000000 3.002614 5.716583 8.230736 4.239097 2.174886 4.497307 2.888758 4.873544 3.283740 5.992668 5.330691 1.105236 7.513060 5.949501 3.500609 5.820397 5.614005 5.300907 5.591293 6.279255 1.772052 0.000000 4.207791 5.017212 7.132238 4.664731 2.169942 4.043881 3.469664 4.865151 2.632980 4.930515 6.021370 1.102702 6.438677 5.933708 2.346152 4.527396 4.600600 6.277859 6.281112 6.831749 1.789951 1.790282 0.000000 8.553489 2.614702 2.133128 6.193833 6.182087 3.970918 6.724349 4.829895 4.808909 2.167395 7.281993 7.260082 1.109883 4.652749 4.662526 3.092769 2.527910 7.884359 8.058315 7.013580 8.036643 7.866028 6.983519 0.000000 9.086646 3.364442 2.056945 7.026029 6.454707 4.597087 7.281023 5.746618 5.038126 2.167511 8.286939 7.267391 1.102856 5.804089 4.543098 2.532860 2.527904 8.954340 8.937494 8.173546 7.965443 7.989297 6.759342 1.800443 0.000000 8.058527 2.439068 0.991616 5.593229 5.924474 3.647657 6.267902 4.248004 4.664068 2.593257 6.552365 7.123728 1.998226 3.950156 4.749408 2.877886 3.631916 7.418747 7.068483 6.215135 7.617394 7.946320 7.003270 2.432144 2.873247 0.000000 1.4866073 0.3070041 0.2611925 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= 159 159 159 159 159 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 29231 LenC2= 5344 LenP2D= 17666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.42D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 158 158 158 158 158 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -998.286419034395 -998.362577747729 -0.076158713333 -998.547156833683 -0.184579085954 -998.551922905066 -0.004766071383 -998.557987307399 -0.006064402333 -998.558180467511 -0.000193160112 -998.558209471336 -0.000029003825 -998.558214231629 -0.000004760294 -998.558179428179 0.000034803450 -998.558179775605 -0.000000347426 -998.558179725325 0.000000050280 -998.558179892472 -0.000000167147 -998.558179894140 -0.000000001669 -998.558179894574 -0.000000000433 -998.558179894637 -0.000000000064 -998.558179894649 -0.000000000011 -998.558179895 16 9.956158639035e+02 -4.111836613438e+03 1.236534236546e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.60054636e-02 -5.23306014e-01 4.45352488e-01 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 17 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.041841845 -0.002509979 -0.008481943 -0.022026892 0.030940492 0.008598810 -0.012554317 0.008744688 -0.029611292 0.000991745 0.019623526 0.002017191 0.000950771 -0.018002162 -0.001360286 0.013925344 -0.007771426 -0.002601744 -0.030049932 0.000337716 0.005790053 -0.009291214 0.003196314 0.003716585 0.001873204 -0.003785095 0.000693107 -0.017272639 -0.023015759 -0.001669098 0.001429334 0.006950532 -0.000290698 0.001267787 -0.006822697 -0.000171272 0.001973379 0.001567072 0.014130937 -0.001414656 0.004308679 0.000351478 -0.002105081 -0.003535916 -0.000080420 0.004856683 -0.002626373 -0.004459926 -0.000002952 -0.009887847 0.003910160 0.008160340 0.000779774 0.001199994 0.007218508 0.001086666 -0.004091094 -0.004312338 0.002547031 0.000977760 0.007040552 -0.001797341 -0.004203966 0.008073462 -0.002144633 0.001026355 -0.004843905 -0.002089296 0.000876926 -0.004612631 -0.003894727 0.013052534 -0.001737908 -0.003971491 -0.003630163 0.010621510 0.011772251 0.004310011 0.041841845 0.010548809 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -998.575957629621 -998.577311022907 -0.001353393285 -998.577266005181 0.000045017726 -998.577337474789 -0.000071469608 -998.577337798546 -0.000000323757 -998.577348007234 -0.000010208688 -998.577348170461 -0.000000163226 -998.577348083355 0.000000087105 -998.577348229297 -0.000000145941 -998.577348232201 -0.000000002905 -998.577348232394 -0.000000000193 -998.577348232445 -0.000000000051 -998.577348232434 0.000000000011 -998.577348232 13 9.946187616165e+02 -4.064710450525e+03 1.213638585127e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 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 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 -100.699931 -18.803015 -18.759095 -9.973371 -9.965022 -9.957373 -9.954049 -9.933880 -9.932607 -9.914703 -9.910084 -9.899064 -9.896934 -9.178930 -7.004361 -6.991218 -6.990752 -0.978627 -0.926882 -0.811282 -0.759087 -0.724228 -0.707340 -0.667909 -0.630153 -0.628485 -0.580410 -0.536939 -0.527885 -0.483233 -0.462111 -0.451406 -0.435132 -0.420896 -0.390890 -0.387282 -0.380113 -0.373778 -0.372462 -0.371400 -0.363012 -0.346264 -0.332321 -0.328645 -0.323884 -0.303520 -0.296625 -0.280637 -0.265388 -0.261675 -0.226165 -0.221705 -0.196801 -0.043861 -0.035233 -0.013982 0.026872 0.070512 0.082000 0.090152 0.093542 0.101478 0.108105 0.116532 0.126989 0.135430 0.144430 0.156609 0.161293 0.166990 0.172214 0.175777 0.180717 0.182825 0.186095 0.199775 0.233762 0.236393 0.241831 0.252912 0.253444 0.258974 0.273435 0.284286 0.299055 0.305841 0.314068 0.325895 0.329592 0.338002 0.355528 0.367500 0.372277 0.374648 0.384217 0.393791 0.401242 0.406562 0.436129 0.445155 0.448503 0.454576 0.479214 0.503294 0.522532 0.545318 0.555880 0.573178 0.621362 0.645572 0.649563 0.678114 0.700361 0.715734 0.724846 0.735062 0.764455 0.791494 0.843049 0.855712 0.870276 0.885430 0.890966 0.908500 0.934921 0.948703 0.968794 0.978481 1.002602 1.034018 1.055757 1.074075 1.083211 1.098419 1.100315 1.116706 1.133389 1.154396 1.165265 1.185417 1.248420 1.272921 1.284923 1.316241 1.422984 1.628227 1.781399 5.885576 5.920798 5.959743 8.846519 22.275219 22.471130 22.530375 22.576196 22.589044 22.629517 22.632254 22.666392 22.701905 22.795517 41.474363 41.551617 217.752389 137.016886 29.116319 29.119166 15.956566 15.958186 15.954829 15.958924 15.955443 15.955744 15.953680 15.953574 15.955835 15.955866 21.398180 20.479618 20.497209 20.497270 2.503650 2.562462 1.819797 2.353721 1.522580 1.845187 1.758056 1.499426 1.657166 1.691113 1.535649 1.659590 1.354012 1.435466 1.236803 1.649196 1.549694 1.020163 1.352888 1.321793 1.507498 1.333906 0.945332 1.266521 1.426035 1.200810 1.499199 1.626466 1.735281 2.078185 2.091463 2.368337 1.967782 1.190653 2.239508 1.820696 1.442759 1.688632 2.669997 1.959801 1.704829 1.427575 1.776680 1.262068 1.104415 1.335054 1.428696 1.412792 1.186167 1.289152 1.160948 1.070662 1.125585 1.135064 1.140951 1.532131 1.346638 1.586264 1.730590 1.373278 1.160651 1.511161 1.410803 1.271013 1.018175 1.270187 1.801311 1.869153 1.489572 1.469029 1.487977 1.828912 1.825071 1.987821 2.375693 1.723470 1.581712 2.047954 2.121544 2.086938 1.484321 2.669320 1.585644 2.251311 2.521353 1.547711 1.982101 1.650454 2.126378 2.593938 3.018170 3.301765 2.471211 2.113146 2.463465 3.152531 2.716134 2.449849 2.628683 2.505623 2.927882 2.824229 2.873902 2.919974 3.039299 3.007825 2.956354 2.804780 2.837809 2.935718 2.674785 2.980590 2.919094 2.527912 2.558013 2.822679 2.616472 2.666732 2.810571 2.999420 2.892762 3.043349 3.083833 2.789542 2.832188 2.981693 2.690414 2.964907 4.725925 5.426659 16.519207 16.579488 16.510515 34.878765 57.409266 57.407992 57.407523 57.415996 57.381419 57.391543 57.392922 57.396525 57.393418 57.385747 105.852943 105.841764 561.963986 9.946187616165D+02 PT965.300S 2017-06-12T03:59:00.000+02:00 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 24 25 26 Cl O O C C C C C C C C C C H H H H H H H H H H H H H 0.006697 -0.277622 -0.431683 0.655379 0.650473 0.421498 -0.624749 -0.647922 -0.640859 -0.280871 -0.817834 -0.818816 -0.357912 0.259506 0.260174 0.231440 0.201359 0.243712 0.243511 0.229043 0.244549 0.244590 0.225588 0.206283 0.219101 0.355365 0.00000 -9.95737 -9.95405 -9.93388 -9.93261 -9.91470 -9.91008 -9.89906 -9.89693 -9.17893 -7.00436 -6.99122 -6.99075 -0.97863 -0.92688 -0.81128 -0.75909 -0.72423 -0.70734 -0.66791 -0.63015 -0.62849 -0.58041 -0.53694 -0.52789 -0.48323 -0.46211 -0.45141 -0.43513 -0.42090 -0.39089 -0.38728 -0.38011 -0.37378 -0.37246 -0.37140 -0.36301 -0.34626 -0.33232 -0.32865 -0.32388 -0.30352 -0.29662 -0.28064 -0.26539 -0.26168 -0.22617 -0.22171 -0.19680 -0.04386 -0.03523 -0.01398 0.02687 0.07051 0.08200 0.09015 0.09354 0.10148 0.10810 0.11653 0.12699 0.13543 0.14443 0.15661 0.16129 0.16699 0.17221 0.17578 0.18072 0.18283 0.18610 0.19978 0.23376 0.23639 0.24183 0.25291 0.25344 0.25897 0.27344 0.28429 0.29905 0.30584 0.31407 0.32589 0.32959 0.33800 0.35553 0.36750 0.37228 0.37465 0.38422 0.39379 0.40124 0.40656 0.43613 0.44515 0.44850 0.45458 0.47921 0.50329 0.52253 0.54532 0.55588 0.57318 0.62136 0.64557 0.64956 0.67811 0.70036 0.71573 0.72485 0.73506 0.76446 0.79149 0.84305 0.85571 0.87028 0.88543 0.89097 0.90850 0.93492 0.94870 0.96879 0.97848 1.00260 1.03402 1.05576 1.07408 1.08321 1.09842 1.10031 1.11671 1.13339 1.15440 1.16527 1.18542 1.24842 1.27292 1.28492 1.31624 1.42298 1.62823 1.78140 5.88558 5.92080 5.95974 8.84652 22.27522 22.47113 22.53038 22.57620 22.58904 22.62952 22.63225 22.66639 22.70190 22.79552 41.47436 41.55162 217.75239 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 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 -100.69993 -18.80301 -18.75910 -9.97337 -9.96502 -9.95737 -9.95405 -9.93388 -9.93261 -9.91470 -9.91008 -9.89906 -9.89693 -9.17893 -7.00436 -6.99122 -6.99075 -0.97863 -0.92688 -0.81128 -0.75909 -0.72423 -0.70734 -0.66791 -0.63015 -0.62849 -0.58041 -0.53694 -0.52789 -0.48323 -0.46211 -0.45141 -0.43513 -0.42090 -0.39089 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1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74383 1.22403 0.97461 1.01012 1.08674 0.92651 1.78236 1.80312 1.80212 0.22902 0.22704 0.22801 0.66223 0.93044 0.90827 0.59354 0.94533 0.98319 1.13231 0.85939 0.94087 0.91007 0.98701 1.13232 1.31357 0.21042 0.33675 0.47615 1.13236 0.85950 0.94785 0.90567 1.19034 1.12314 1.12135 0.43061 0.34010 0.39050 1.17441 0.81397 0.75945 0.34641 0.91342 0.90017 0.76317 -0.20432 -0.24705 0.19641 1.17440 0.81392 0.75731 0.36245 0.90712 0.90385 0.76542 -0.24494 -0.22250 0.19118 1.17445 0.81400 0.77707 0.27636 0.75957 0.96169 0.81267 -0.04897 -0.12023 0.19402 1.17444 0.81378 0.73243 0.79452 0.72279 0.94727 0.87364 0.01479 0.17229 0.26891 1.17431 0.81404 0.74563 0.57599 0.90830 0.92419 0.80581 0.15598 0.24498 0.25700 1.17429 0.81404 0.74269 0.56514 0.90962 0.91620 0.81966 0.12003 0.23087 0.29243 1.17442 0.81415 0.74955 0.61015 0.82843 0.78946 0.97044 0.03859 0.09128 0.20557 1.17418 0.81432 0.72292 0.72597 0.92342 0.87873 0.93278 0.22150 0.17521 0.23417 1.17419 0.81431 0.72293 0.72528 0.93234 0.86911 0.93297 0.23491 0.16332 0.23665 1.17439 0.81420 0.74168 0.62358 0.90016 0.88171 0.81047 0.12331 0.17296 0.09594 0.51197 0.22941 0.51593 0.23033 0.51121 0.26121 0.51188 0.28287 0.50587 0.24848 0.50585 0.24823 0.51210 0.26346 0.50579 0.24670 0.50585 0.24727 0.51261 0.26644 0.51158 0.28177 0.51384 0.27215 0.48359 0.16222 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 24 25 26 Cl O O C C C C C C C C C C H H H H H H H H H H H H H -0.060510 -0.298852 -0.441418 0.583958 0.591799 0.399377 -0.514877 -0.606235 -0.584971 -0.272035 -0.803199 -0.806013 -0.338404 0.258622 0.253743 0.227577 0.205256 0.245658 0.245912 0.224439 0.247506 0.246874 0.220948 0.206645 0.214013 0.354186 0.00000 -3.42082186e-02 -4.60746476e-01 4.86837267e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0869 -1.1711 1.2374 1.7059 -99.2886 -73.5617 -88.0721 5.9972 -7.2986 -0.2552 -12.3145 13.4125 -1.0980 5.9972 -7.2986 -0.2552 -28.1159 10.9952 13.8050 -24.5971 -17.8947 46.4987 -17.8326 2.8839 1.9527 2.6480 -4559.5131 -936.5609 -164.9323 123.8417 -238.9537 -12.7127 -16.5565 -37.1150 -19.5053 -774.3825 -737.2274 -190.8676 -2.7646 -0.6534 -5.6704 0 -998.5773482 5.427E-9 1.966E-4 -9.1555282,9.9718418,-0.8163136,4.4587483,-5.4263464,-0.189759 C01 [X(C10H13Cl1O2)] -0.0342082 -0.4607465 0.4868373 @ -0.000464296 0.000034090 0.000000770 -0.000296704 -0.000215601 -0.000061047 -0.000227092 -0.000196318 -0.000079589 -0.000355139 0.000157358 0.000055856 -0.000678398 -0.000277002 0.000013638 -0.000059798 0.000042652 -0.000011796 0.000997414 0.000092023 -0.000027464 -0.000087658 -0.000082520 0.000001455 0.000447079 -0.000032734 -0.000049352 0.000303596 0.000493869 -0.000034547 0.000031259 0.000140951 0.000002508 0.000018221 -0.000104209 -0.000004239 0.000026193 0.000089498 0.000012374 0.000030331 0.000055173 -0.000010432 -0.000154006 -0.000029808 0.000031289 0.000040835 -0.000069247 0.000004382 -0.000046426 -0.000236646 0.000134241 0.000091927 -0.000035998 -0.000007523 0.000084440 -0.000029421 -0.000022354 -0.000063556 -0.000004214 -0.000004093 0.000091591 0.000031137 -0.000004388 0.000094565 0.000031336 0.000008562 -0.000064173 0.000019879 0.000004304 0.000109856 0.000011713 0.000068411 -0.000037621 -0.000109888 -0.000017882 0.000167559 0.000223927 -0.000003086 187.55879999999996 AuxInfo=1/0/N:11,12,13,10,8,9,4,5,6,7,1,3,2/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26ClOOC3C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;;s2;s1s4s5;s4s6;s5s6;s2;s4;s5;s3s10;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000079900 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H13ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 187.55879999999996 0 1 AuxInfo=1/0/N:11,12,13,10,8,9,4,5,6,7,1,3,2/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26ClOOC3C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;;s2;s1s4s5;s4s6;s5s6;s2;s4;s5;s3s10;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25569.inp" -scrdir="/scratch/" chk=000079900-Freq.chk nprocshared=8 mem=31GB #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 000079900 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 35 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 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 0 0 0 0 1 1 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 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| 0.001009 0.000197 0.014048 0.003300 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.639195e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 857.8757539744 164 376 164 53 53 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 26 26 26 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 0 0 0 187.55879999999996 AuxInfo=1/0/N:11,12,13,10,8,9,4,5,6,7,1,3,2/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26ClOOC3C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;;s2;s1s4s5;s4s6;s5s6;s2;s4;s5;s3s10;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.028299 0.000000 8.661979 2.866903 0.000000 2.802440 3.698269 6.315445 0.000000 2.798980 3.773155 6.327862 2.495056 0.000000 4.625111 1.406622 4.155554 2.458215 2.457284 0.000000 1.839062 4.189716 6.851223 1.418413 1.412249 2.786050 0.000000 4.107416 2.383215 4.973989 1.412129 2.846770 1.414000 2.415744 0.000000 4.114209 2.492225 4.983914 2.855525 1.419832 1.413436 2.421762 2.454484 0.000000 6.920672 1.477583 2.472796 4.931574 4.322680 2.475549 5.114923 3.742001 2.903100 0.000000 3.111065 4.923160 7.379496 1.514394 3.883800 3.846755 2.567964 2.542863 4.369915 6.272886 0.000000 3.108143 5.037552 7.399205 3.885624 1.515141 3.845124 2.563274 4.361906 2.545497 5.267950 5.128731 0.000000 8.310127 2.388918 1.463652 6.085798 5.805095 3.719445 6.478813 4.757441 4.392705 1.527568 7.282601 6.793523 0.000000 4.981492 2.562628 4.787271 2.179637 3.940855 2.165513 3.419421 1.094359 3.436109 4.037787 2.758934 5.455936 4.735285 0.000000 4.963778 2.782685 4.851446 3.949161 2.164886 2.191593 3.409488 3.452881 1.093707 2.595248 5.463551 2.724667 4.115686 4.346419 0.000000 6.849011 2.124190 2.697929 5.115502 4.185297 2.753123 5.113162 4.070138 2.833659 1.108175 6.511255 4.959247 2.177954 4.505975 2.337647 0.000000 6.914592 2.130131 3.438940 5.163218 4.254736 2.795871 5.175130 4.105331 2.899418 1.109058 6.552663 5.033976 2.191785 4.523357 2.406960 1.814560 0.000000 3.005744 5.610250 8.210412 2.173542 4.235160 4.496469 2.891654 3.279076 4.879107 6.918740 1.105241 5.329229 7.970263 3.532330 5.950961 7.228493 7.047804 0.000000 3.008129 5.610046 7.913699 2.173513 4.237247 4.496219 2.893083 3.278388 4.880803 6.915871 1.105232 5.331771 7.949714 3.532296 5.953453 7.004247 7.273666 1.772366 0.000000 4.210329 4.863103 7.104338 2.167830 4.662576 4.045402 3.473783 2.633408 4.871799 6.305054 1.102392 6.020857 7.114842 2.385828 5.947565 6.648578 6.678494 1.790675 1.790710 0.000000 3.007507 5.713201 7.931099 4.239816 2.174396 4.494243 2.890017 4.872430 3.281382 5.984652 5.333174 1.105268 7.486974 5.949351 3.498182 5.534043 5.889854 5.592266 5.306126 6.281595 0.000000 3.002614 5.716583 8.230736 4.239097 2.174886 4.497307 2.888758 4.873545 3.283740 5.992668 5.330691 1.105236 7.513060 5.949502 3.500609 5.820397 5.614005 5.300907 5.591293 6.279255 1.772052 0.000000 4.207791 5.017212 7.132238 4.664731 2.169942 4.043880 3.469664 4.865152 2.632980 4.930514 6.021370 1.102701 6.438677 5.933708 2.346152 4.527397 4.600600 6.277858 6.281111 6.831749 1.789951 1.790281 0.000000 8.553489 2.614702 2.133129 6.193834 6.182088 3.970918 6.724350 4.829895 4.808909 2.167395 7.281994 7.260082 1.109883 4.652749 4.662527 3.092770 2.527910 7.884359 8.058315 7.013581 8.036643 7.866028 6.983520 0.000000 9.086646 3.364442 2.056945 7.026029 6.454707 4.597088 7.281023 5.746618 5.038126 2.167511 8.286939 7.267391 1.102856 5.804089 4.543098 2.532860 2.527905 8.954340 8.937493 8.173547 7.965443 7.989297 6.759343 1.800443 0.000000 8.058528 2.439069 0.991616 5.593230 5.924475 3.647657 6.267903 4.248004 4.664069 2.593258 6.552366 7.123728 1.998226 3.950156 4.749409 2.877886 3.631916 7.418747 7.068483 6.215135 7.617395 7.946321 7.003270 2.432145 2.873248 0.000000 C10H13ClO2 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 0 0 0 187.55879999999996 AuxInfo=1/0/N:11,12,13,10,8,9,4,5,6,7,1,3,2/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26ClOOC3C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;;s2;s1s4s5;s4s6;s5s6;s2;s4;s5;s3s10;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4866072 0.3070041 0.2611925 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= 5886 NPrTT= 29231 LenC2= 5344 LenP2D= 17666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.42D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 158 158 158 158 158 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -998.332524458561 -998.394753942016 -0.062229483455 -998.565188087005 -0.170434144988 -998.570080438692 -0.004892351687 -998.577087509102 -0.007007070410 -998.577299353274 -0.000211844173 -998.577319948966 -0.000020595691 -998.577329218029 -0.000009269064 -998.577362526880 -0.000033308851 -998.577362643065 -0.000000116186 -998.577362665940 -0.000000022875 -998.577362768043 -0.000000102103 -998.577362770703 -0.000000002659 -998.577362771308 -0.000000000605 -998.577362771346 -0.000000000038 -998.577362771343 0.000000000003 -998.577362771 16 9.946186740328e+02 -4.064710203919e+03 1.213638413140e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93885053. IVT= 101858 IEndB= 101858 NGot= 4160749568 MDV= 4069110496 LenX= 4069110496 LenY= 4069083159 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 4160749140 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790944. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.26D-15 1.23D-09 XBig12= 2.91D+02 1.09D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.26D-15 1.23D-09 XBig12= 8.53D+01 1.76D+00. 78 vectors produced by pass 2 Test12= 7.26D-15 1.23D-09 XBig12= 4.13D-01 1.27D-01. 78 vectors produced by pass 3 Test12= 7.26D-15 1.23D-09 XBig12= 3.15D-04 2.74D-03. 49 vectors produced by pass 4 Test12= 7.26D-15 1.23D-09 XBig12= 3.43D-08 1.80D-05. 7 vectors produced by pass 5 Test12= 7.26D-15 1.23D-09 XBig12= 4.02D-12 2.77D-07. 1 vectors produced by pass 6 Test12= 7.26D-15 1.23D-09 XBig12= 1.24D-15 4.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 369 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.217 -3.657 130.621 -5.270 0.075 71.528 301.360 -0.104 236.776 -10.891 -1.024 112.676 (Enter /mnt/data/applications/G09/g09/l716.exe) PT742.800S 2017-06-12T04:00:39.000+02:00 -100.69993 -18.80302 -18.75910 -9.97338 -9.96502 -9.95737 -9.95405 -9.93388 -9.93261 -9.91471 -9.91009 -9.89906 -9.89694 -9.17893 -7.00436 -6.99122 -6.99075 -0.97863 -0.92688 -0.81128 -0.75909 -0.72423 -0.70734 -0.66791 -0.63015 -0.62849 -0.58041 -0.53694 -0.52789 -0.48323 -0.46211 -0.45141 -0.43513 -0.42090 -0.39089 -0.38728 -0.38011 -0.37378 -0.37246 -0.37140 -0.36301 -0.34627 -0.33232 -0.32865 -0.32389 -0.30352 -0.29663 -0.28064 -0.26539 -0.26168 -0.22617 -0.22171 -0.19680 -0.04386 -0.03524 -0.01398 0.02687 0.07051 0.08200 0.09015 0.09354 0.10148 0.10810 0.11653 0.12699 0.13543 0.14443 0.15661 0.16129 0.16698 0.17221 0.17577 0.18072 0.18283 0.18609 0.19977 0.23376 0.23639 0.24183 0.25291 0.25342 0.25897 0.27342 0.28428 0.29905 0.30584 0.31406 0.32587 0.32959 0.33800 0.35553 0.36750 0.37227 0.37465 0.38421 0.39378 0.40123 0.40655 0.43612 0.44513 0.44850 0.45457 0.47919 0.50329 0.52254 0.54531 0.55587 0.57317 0.62136 0.64557 0.64955 0.67811 0.70036 0.71573 0.72484 0.73505 0.76445 0.79149 0.84305 0.85571 0.87027 0.88543 0.89097 0.90850 0.93492 0.94870 0.96880 0.97848 1.00260 1.03401 1.05575 1.07407 1.08319 1.09842 1.10031 1.11670 1.13338 1.15439 1.16526 1.18541 1.24842 1.27291 1.28492 1.31625 1.42297 1.62823 1.78138 5.88558 5.92079 5.95974 8.84652 22.27522 22.47113 22.53037 22.57619 22.58904 22.62952 22.63225 22.66639 22.70190 22.79551 41.47437 41.55161 217.75239 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 24 25 26 Cl O O C C C C C C C C C C H H H H H H H H H H H H H -0.060518 -0.298834 -0.441413 0.583963 0.591787 0.399360 -0.514886 -0.606245 -0.584962 -0.272024 -0.803191 -0.806020 -0.338429 0.258623 0.253751 0.227582 0.205250 0.245655 0.245911 0.224438 0.247510 0.246876 0.220954 0.206656 0.214015 0.354190 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O C C C C C C C C C C -0.060518 -0.298834 -0.087224 0.583963 0.591787 0.399360 -0.514886 -0.347622 -0.331210 0.160808 -0.087186 -0.090680 0.082242 0.00000 2.44722821e-02 -4.43628633e-01 -5.03068468e-01 1.78216956e+02 -3.65682791e+00 1.30620584e+02 -5.26980313e+00 7.51614447e-02 7.15277530e+01 0.0016 0.0019 0.0025 0.5151 6.8759 9.3794 39.7821 54.8259 93.7047 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 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|A|A|A|A|A|A|A|A|A 39.7740 54.8038 93.7027 111.8627 115.8170 127.3646 143.7985 193.0394 231.2700 232.3415 263.6837 273.9686 315.4983 324.6727 391.7936 424.4578 478.8779 511.0122 519.0033 539.7150 572.9556 589.6124 649.7341 710.4681 834.8847 844.9133 873.7670 880.1410 954.6756 961.6619 988.7315 1018.7290 1034.9162 1038.8306 1045.7075 1047.8075 1057.1196 1089.8862 1161.4809 1189.0546 1216.1632 1247.4331 1314.8634 1331.8299 1366.2971 1375.9131 1384.4313 1401.0881 1402.5816 1416.6508 1427.7909 1457.4426 1460.2473 1460.4502 1461.1479 1477.6889 1485.2541 1595.2989 1609.6023 2967.0759 2975.7012 2985.9921 2987.2287 3038.0633 3066.9821 3067.4431 3083.4420 3093.4880 3097.6555 3157.2614 3161.1384 3558.8222 7.3980 3.9498 4.5856 3.6298 1.0493 1.0564 3.6731 4.1381 4.2127 3.5854 2.4624 3.1962 3.5838 6.4944 4.0205 1.1980 3.3129 4.4961 3.1216 3.6257 5.0019 3.8170 4.2504 2.8936 2.6081 1.4830 1.5352 2.4623 2.5342 2.5768 2.3089 3.3289 2.7358 1.7716 1.5267 1.5345 3.0429 1.7284 1.7560 1.2066 1.1934 1.3748 4.0696 1.1970 1.8061 3.2424 1.3597 1.2996 1.2385 2.4843 2.5628 1.0926 1.0784 1.0521 1.0450 1.1904 1.2859 6.2784 7.3206 1.0551 1.0687 1.0367 1.0369 1.1064 1.0973 1.0972 1.0969 1.1000 1.0999 1.0921 1.0909 1.0656 0.0069 0.0070 0.0237 0.0268 0.0083 0.0101 0.0447 0.0909 0.1328 0.1140 0.1009 0.1413 0.2102 0.4033 0.3636 0.1272 0.4476 0.6918 0.4954 0.6223 0.9675 0.7818 1.0572 0.8605 1.0711 0.6238 0.6906 1.1238 1.3608 1.4040 1.3299 2.0355 1.7264 1.1265 0.9836 0.9926 2.0035 1.2096 1.3957 1.0051 1.0400 1.2605 4.1454 1.2509 1.9865 3.6166 1.5355 1.5031 1.4355 2.9375 3.0782 1.3674 1.3548 1.3221 1.3144 1.5314 1.6713 9.4141 11.1747 5.4726 5.5754 5.4462 5.4515 6.0164 6.0813 6.0828 6.1443 6.2021 6.2182 6.4140 6.4230 7.9514 0.5976 3.0089 0.4532 3.3523 0.9410 0.7890 7.5762 2.0406 0.8032 0.4438 3.5764 4.1629 3.0750 4.7901 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