Gaussian 09 GINC-KIMIK2024 CBGUSER 000218001 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 268.4827999999999 0 1 AuxInfo=1/0/N:9,7,11,14,10,16,8,15,13,6,12,3,2,1,5,4/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,16.1/rA:28ClClClO1NCCC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s8;s4s5;s1s10;s11;s2s13s14;s3s12;s6;s7;s7;s5;s9;s9;s9;s10;s11;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31529.inp" -scrdir="/scratch/" chk=000218001.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000218001 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 35 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 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 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 R27 R28 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 14 14 16 16 13 15 16 12 6 12 20 7 8 17 9 18 19 10 11 21 22 23 13 24 14 25 16 15 15 26 27 28 1.7158 1.7137 1.7714 1.2206 1.4934 1.391 1.0169 1.5413 1.5211 1.1317 1.5245 1.1078 1.1105 1.3996 1.4066 1.0971 1.0968 1.0979 1.3978 1.0914 1.395 1.0963 1.5196 1.3984 1.3991 1.0914 1.1097 1.1137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A45 A46 A47 A48 6 6 12 5 5 5 7 7 8 6 6 6 9 9 18 6 6 10 7 7 7 21 21 22 8 8 13 8 8 14 4 4 5 1 1 10 11 11 15 2 2 13 3 3 3 12 12 27 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 12 20 20 7 8 17 8 17 17 9 18 19 18 19 19 10 11 11 21 22 23 22 23 23 13 24 24 14 25 25 5 16 16 10 15 15 15 26 26 13 14 14 12 27 28 27 28 28 119.8103 116.7498 121.9463 108.8799 108.4643 107.5781 114.7788 108.3828 108.5316 111.2212 111.01 109.1467 110.0846 109.5722 105.6442 122.2148 117.9608 119.8122 111.8713 111.0982 111.9085 107.205 107.1985 107.2946 119.3874 120.8834 119.7288 120.6736 119.5308 119.7902 121.7643 121.2495 116.867 119.3993 119.9611 120.6396 119.3035 120.5724 120.1239 120.0997 119.7216 120.1787 111.7275 109.0897 108.5975 110.7934 109.2793 107.2248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 12 12 12 20 20 20 6 6 20 20 5 5 5 8 8 8 17 17 17 5 5 7 7 17 17 6 6 6 18 18 18 19 19 19 6 6 11 11 6 6 10 10 8 8 24 24 8 8 25 25 4 4 4 5 5 5 1 1 10 10 11 11 26 26 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 6 6 6 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 7 8 17 7 8 17 4 16 4 16 9 18 19 9 18 19 9 18 19 10 11 10 11 10 11 21 22 23 21 22 23 21 22 23 13 24 13 24 14 25 14 25 1 15 1 15 15 26 15 26 3 27 28 3 27 28 2 14 2 14 2 13 2 13 144.7793 -89.6873 27.5237 -48.8874 76.6459 -166.1431 -5.7102 178.2134 -171.3128 12.6109 -170.7416 66.3188 -49.7294 67.4871 -55.4525 -171.5007 -53.9985 -176.9381 67.0137 -95.0965 83.6293 26.9006 -154.3736 148.305 -32.9692 61.6395 -178.5909 -58.6822 -174.8909 -55.1213 64.7874 -59.1228 60.6468 -179.4445 179.5063 -0.7402 0.8033 -179.4431 -179.5014 -0.3432 -0.7439 178.4144 179.7253 -0.3286 -0.0311 179.915 0.1945 -179.9466 -178.9616 0.8974 139.5561 -98.5794 19.351 -44.346 77.5186 -164.551 -0.1603 179.7254 179.8939 -0.2204 -179.8273 0.2866 0.3131 -179.573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 168 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 28 28 28 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= 8778 NPrTT= 42564 LenC2= 7638 LenP2D= 24181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.19D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00385 0.00405 0.00450 0.00568 0.00954 0.01444 0.01790 0.02048 0.02087 0.02106 0.02108 0.02112 0.02115 0.02124 0.02133 0.03568 0.03631 0.04058 0.04813 0.05025 0.05509 0.05610 0.06520 0.06735 0.06840 0.08407 0.12348 0.13647 0.15497 0.15997 0.15999 0.16003 0.16011 0.16014 0.16090 0.16204 0.17592 0.18074 0.19221 0.22025 0.22523 0.22639 0.23438 0.24239 0.24653 0.24921 0.25000 0.25643 0.25655 0.28056 0.28602 0.29366 0.30089 0.30669 0.31039 0.32239 0.32552 0.32636 0.32818 0.33298 0.33961 0.34029 0.34085 0.34127 0.34175 0.34656 0.34685 0.36349 0.41904 0.41964 0.44820 0.45352 0.45851 0.45992 0.46694 0.49146 0.92348 RFO step: Lambda=-1.36553213D-06. 1 2 3 0.00278832 0.00000597 0.00000000 0.00000759 0.00000672 0.00000672 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 R27 R28 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 A45 A46 A47 A48 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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.42610 3.41958 3.59042 2.40585 2.80930 2.58513 1.93753 2.92240 2.90534 2.09022 2.91594 2.09636 2.09112 2.67469 2.67996 2.08955 2.08689 2.08639 2.66266 2.06811 2.66416 2.06959 2.88962 2.66586 2.66592 2.06689 2.07780 2.07802 2.12787 2.08480 2.06901 1.91087 1.92229 1.83705 2.01310 1.89718 1.87463 1.97237 1.92569 1.87709 1.91634 1.91391 1.85431 2.13006 2.07954 2.07284 1.93616 1.93164 1.94862 1.88100 1.88052 1.88336 2.10222 2.11461 2.06636 2.10845 2.08339 2.09116 2.17175 2.04119 2.07022 2.06719 2.11457 2.10142 2.09337 2.10787 2.08195 2.11969 2.07542 2.08808 2.01061 1.84967 1.84721 1.91471 1.91571 1.92354 2.47557 -1.57654 0.43911 -0.72575 1.50533 -2.76221 -0.01672 3.13155 -3.09911 0.04916 -3.01923 1.11103 -0.90435 1.08462 -1.06831 -3.08368 -1.02112 3.10913 1.09376 -1.56892 1.53092 0.60448 -2.57887 2.72245 -0.46090 1.01728 3.10438 -1.08050 -3.10781 -1.02071 1.07759 -1.07662 1.01048 3.10878 3.09682 -0.04660 -0.00318 3.13659 -3.09954 0.02083 0.00168 3.12205 3.14115 0.00323 0.00133 -3.13659 -0.00021 3.14064 -3.12049 0.02037 -3.12906 -1.04425 1.07176 0.00635 2.09117 -2.07601 -0.00003 -3.13953 3.13779 -0.00171 -3.13934 0.00021 0.00298 -3.14066 0.00028 0.00029 -0.00039 0.00010 -0.00006 -0.00003 0.00002 -0.00003 0.00000 0.00003 0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00002 -0.00001 -0.00012 -0.00006 -0.00005 -0.00001 0.00001 -0.00001 0.00004 0.00002 -0.00006 -0.00003 0.00007 0.00000 -0.00005 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00018 0.00011 -0.00029 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00028 0.00015 0.00016 -0.00003 -0.00005 0.00006 0.00002 -0.00002 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 -0.00017 -0.00044 -0.00006 0.00004 0.00016 -0.00002 -0.00017 0.00011 0.00011 -0.00004 0.00001 -0.00001 -0.00001 0.00008 0.00003 0.00002 0.00003 0.00004 0.00001 -0.00001 -0.00001 0.00029 0.00013 0.00001 0.00003 0.00003 -0.00004 0.00013 -0.00015 -0.00005 -0.00020 -0.00005 0.00022 -0.00006 -0.00002 0.00014 -0.00020 0.00002 0.00006 -0.00003 0.00014 0.00002 0.00011 0.00000 -0.00010 0.00008 0.00001 -0.00010 0.00002 0.00001 -0.00001 0.00014 -0.00003 -0.00011 0.00000 0.00003 -0.00003 -0.00025 0.00065 -0.00055 0.00002 0.00003 -0.00006 0.00011 -0.00002 -0.00008 0.00006 0.00003 -0.00008 -0.00023 -0.00003 0.00017 0.00027 -0.00016 -0.00004 0.00039 0.00013 0.00039 -0.00053 -0.00078 -0.00053 -0.00040 0.00200 0.00050 0.00290 -0.00305 -0.00289 -0.00296 -0.00278 -0.00261 -0.00269 -0.00291 -0.00274 -0.00282 -0.00098 -0.00084 -0.00133 -0.00119 -0.00129 -0.00114 0.00052 0.00060 0.00052 0.00039 0.00046 0.00039 0.00048 0.00056 0.00048 0.00029 0.00010 0.00015 -0.00005 -0.00028 -0.00001 -0.00013 0.00013 0.00000 -0.00009 0.00019 0.00010 0.00005 0.00005 -0.00021 -0.00021 -0.00217 -0.00215 -0.00212 -0.00436 -0.00435 -0.00432 0.00006 -0.00008 0.00016 0.00001 -0.00014 0.00001 -0.00013 0.00001 0.00098 0.00103 -0.00203 0.00010 -0.00026 -0.00003 0.00008 0.00014 -0.00010 0.00001 0.00017 -0.00005 0.00004 0.00001 -0.00007 -0.00009 -0.00008 -0.00006 -0.00016 0.00002 0.00001 -0.00005 -0.00008 -0.00020 -0.00016 -0.00001 0.00006 -0.00001 0.00008 0.00016 -0.00018 -0.00013 0.00056 0.00006 -0.00021 0.00009 -0.00035 0.00023 -0.00018 0.00002 -0.00003 -0.00020 0.00014 -0.00029 0.00023 0.00007 -0.00026 -0.00013 -0.00004 0.00015 0.00012 0.00018 -0.00009 0.00020 -0.00011 -0.00005 -0.00007 0.00011 0.00063 0.00008 -0.00070 -0.00006 0.00002 0.00003 -0.00008 0.00006 0.00002 -0.00006 -0.00006 0.00012 -0.00034 0.00074 0.00108 -0.00088 -0.00066 0.00018 0.00153 0.00157 0.00146 0.00285 0.00289 0.00278 0.00044 0.00013 -0.00088 -0.00119 0.00010 0.00010 0.00001 -0.00039 -0.00039 -0.00048 0.00014 0.00014 0.00005 0.00030 0.00065 0.00043 0.00077 0.00014 0.00048 0.00144 0.00138 0.00149 0.00135 0.00129 0.00140 0.00139 0.00133 0.00145 0.00021 0.00007 -0.00014 -0.00028 -0.00017 -0.00073 0.00015 -0.00041 -0.00009 0.00005 0.00005 0.00018 -0.00007 -0.00008 0.00050 0.00048 -0.00211 -0.00203 -0.00278 -0.00182 -0.00175 -0.00250 0.00013 0.00018 -0.00001 0.00004 0.00002 -0.00003 0.00004 -0.00002 0.00079 0.00086 -0.00247 0.00005 -0.00023 0.00013 0.00006 -0.00003 0.00001 0.00011 0.00013 -0.00005 0.00003 0.00000 0.00001 -0.00006 -0.00006 -0.00003 -0.00012 0.00003 0.00000 -0.00006 0.00021 -0.00007 -0.00015 0.00002 0.00009 -0.00005 0.00021 0.00003 -0.00022 -0.00033 0.00051 0.00028 -0.00026 0.00007 -0.00021 0.00004 -0.00016 0.00008 -0.00006 -0.00006 0.00017 -0.00018 0.00023 -0.00004 -0.00018 -0.00012 -0.00014 0.00017 0.00013 0.00017 0.00005 0.00018 -0.00022 -0.00004 -0.00004 0.00008 0.00042 0.00077 -0.00121 -0.00003 0.00006 -0.00002 0.00003 0.00003 -0.00006 0.00000 -0.00003 0.00003 -0.00057 0.00071 0.00125 -0.00060 -0.00082 0.00015 0.00191 0.00170 0.00185 0.00232 0.00211 0.00225 0.00004 0.00212 -0.00037 0.00171 -0.00296 -0.00279 -0.00295 -0.00317 -0.00300 -0.00317 -0.00276 -0.00260 -0.00276 -0.00068 -0.00019 -0.00090 -0.00041 -0.00115 -0.00066 0.00196 0.00197 0.00201 0.00174 0.00176 0.00179 0.00187 0.00189 0.00193 0.00050 0.00016 0.00001 -0.00033 -0.00045 -0.00075 0.00002 -0.00028 -0.00009 -0.00005 0.00024 0.00028 -0.00001 -0.00003 0.00029 0.00027 -0.00427 -0.00418 -0.00490 -0.00619 -0.00610 -0.00682 0.00019 0.00010 0.00015 0.00006 -0.00011 -0.00003 -0.00009 -0.00001 3.42689 3.42044 3.58795 2.40590 2.80907 2.58525 1.93758 2.92237 2.90535 2.09034 2.91608 2.09632 2.09115 2.67469 2.67997 2.08950 2.08683 2.08636 2.66254 2.06815 2.66416 2.06953 2.88983 2.66579 2.66578 2.06691 2.07790 2.07797 2.12809 2.08482 2.06880 1.91054 1.92280 1.83733 2.01283 1.89725 1.87442 1.97241 1.92554 1.87717 1.91628 1.91385 1.85447 2.12989 2.07978 2.07280 1.93598 1.93151 1.94848 1.88117 1.88065 1.88353 2.10227 2.11478 2.06614 2.10840 2.08335 2.09123 2.17217 2.04197 2.06902 2.06716 2.11463 2.10139 2.09340 2.10790 2.08189 2.11968 2.07539 2.08811 2.01004 1.85039 1.84846 1.91411 1.91489 1.92368 2.47748 -1.57483 0.44095 -0.72343 1.50744 -2.75996 -0.01667 3.13367 -3.09947 0.05087 -3.02218 1.10823 -0.90730 1.08145 -1.07132 -3.08685 -1.02388 3.10653 1.09100 -1.56960 1.53073 0.60357 -2.57928 2.72130 -0.46156 1.01924 3.10636 -1.07849 -3.10607 -1.01895 1.07938 -1.07475 1.01237 3.11071 3.09732 -0.04644 -0.00317 3.13626 -3.09999 0.02008 0.00170 3.12177 3.14106 0.00318 0.00157 -3.13631 -0.00022 3.14061 -3.12020 0.02064 -3.13333 -1.04842 1.06686 0.00016 2.08507 -2.08283 0.00016 -3.13943 3.13793 -0.00165 -3.13945 0.00018 0.00289 -3.14066 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000388 0.000068 0.009945 0.002788 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.086276e-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 R27 R28 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 14 14 16 16 13 15 16 12 6 12 20 7 8 17 9 18 19 10 11 21 22 23 13 24 14 25 16 15 15 26 27 28 1.813 1.8096 1.9 1.2731 1.4866 1.368 1.0253 1.5465 1.5374 1.1061 1.5431 1.1093 1.1066 1.4154 1.4182 1.1057 1.1043 1.1041 1.409 1.0944 1.4098 1.0952 1.5291 1.4107 1.4107 1.0938 1.0995 1.0996 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A45 A46 A47 A48 6 6 12 5 5 5 7 7 8 6 6 6 9 9 18 6 6 10 7 7 7 21 21 22 8 8 13 8 8 14 4 4 5 1 1 10 11 11 15 2 2 13 3 3 3 12 12 27 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 12 20 20 7 8 17 8 17 17 9 18 19 18 19 19 10 11 11 21 22 23 22 23 23 13 24 24 14 25 25 5 16 16 10 15 15 15 26 26 13 14 14 12 27 28 27 28 28 121.9181 119.4501 118.5458 109.4848 110.1392 105.2554 115.3419 108.7004 107.4084 113.0087 110.334 107.5495 109.7982 109.6588 106.2439 122.0436 119.1491 118.7651 110.9337 110.6746 111.6478 107.7732 107.7461 107.9085 120.4483 121.1579 118.3937 120.805 119.3694 119.8144 124.432 116.9518 118.6151 118.4413 121.1561 120.4022 119.9411 120.7719 119.2871 121.4491 118.9128 119.638 115.1992 105.9785 105.8375 109.7051 109.7621 110.2105 -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 = -0.0001|-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 = 0.0002|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 12 12 12 20 20 20 6 6 20 20 5 5 5 8 8 8 17 17 17 5 5 7 7 17 17 6 6 6 18 18 18 19 19 19 6 6 11 11 6 6 10 10 8 8 24 24 8 8 25 25 4 4 4 5 5 5 1 1 10 10 11 11 26 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 6 6 6 6 6 6 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 7 8 17 7 8 17 4 16 4 16 9 18 19 9 18 19 9 18 19 10 11 10 11 10 11 21 22 23 21 22 23 21 22 23 13 24 13 24 14 25 14 25 1 15 1 15 15 26 15 26 3 27 28 3 27 28 2 14 2 14 2 13 2 141.8396 -90.3288 25.1591 -41.5823 86.2492 -158.2629 -0.9578 179.4247 -177.5657 2.8168 -172.9889 63.6571 -51.8153 62.1442 -61.2097 -176.6821 -58.5058 178.1403 62.6679 -89.8924 87.7154 34.6339 -147.7583 155.9848 -26.4074 58.2858 177.8681 -61.9082 -178.0645 -58.4822 61.7414 -61.6858 57.8965 178.1202 177.4347 -2.6699 -0.182 179.7134 -177.5905 1.1934 0.0964 178.8802 179.9744 0.1848 0.0762 -179.7134 -0.0122 179.9455 -178.7907 1.167 -179.282 -59.8309 61.4074 0.3641 119.8151 -118.9466 -0.0018 -179.8817 179.7819 -0.0979 -179.8709 0.0119 0.1707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.4827999999999 AuxInfo=1/0/N:9,7,11,14,10,16,8,15,13,6,12,3,2,1,5,4/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,16.1/rA:28ClClClO1NCCC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s8;s4s5;s1s10;s11;s2s13s14;s3s12;s6;s7;s7;s5;s9;s9;s9;s10;s11;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.114792 0.000000 7.113748 7.607494 0.000000 7.287704 7.094370 3.781383 0.000000 5.894579 6.644759 3.031422 2.283101 0.000000 5.248676 6.031170 4.438144 2.790332 1.493361 0.000000 5.425618 6.860070 5.314452 4.125471 2.468841 1.541259 0.000000 3.991729 4.511086 4.751974 3.451310 2.445991 1.521134 2.579638 0.000000 5.547789 6.932000 6.758415 5.049227 3.823298 2.529959 1.524527 3.143301 0.000000 2.693047 4.004191 5.278379 4.766343 3.348913 2.557819 2.981888 1.399558 3.404741 0.000000 4.500643 3.988662 5.075403 3.262343 3.193940 2.509765 3.824506 1.406634 4.210534 2.427934 0.000000 6.867445 7.085025 2.727655 1.220646 1.391009 2.496074 3.696083 3.260432 4.907366 4.377857 3.459405 0.000000 1.715787 2.701184 6.030595 5.669544 4.539823 3.829305 4.359100 2.415088 4.583440 1.397819 2.784858 5.382303 0.000000 4.002722 2.696640 5.858408 4.488058 4.433527 3.806040 4.979288 2.434466 5.215930 2.814161 1.394977 4.672940 2.424919 0.000000 2.701148 1.713747 6.295278 5.559747 4.984398 4.317507 5.189492 2.797355 5.365185 2.429405 2.411200 5.508512 1.398449 1.399091 0.000000 7.759033 8.008304 1.771414 2.392422 2.480851 3.870535 4.879632 4.552147 6.231488 5.480572 4.736303 1.519602 6.405729 5.786918 6.542591 0.000000 6.067404 6.456616 5.023375 2.388384 2.128793 1.131728 2.180931 2.165396 2.716848 3.408293 2.628967 2.587503 4.541793 3.999268 4.778659 4.083338 0.000000 4.876493 6.739062 5.209992 4.806911 2.785082 2.197031 1.107779 2.827111 2.170547 2.736827 4.213800 4.157080 4.086063 5.197401 5.140195 5.141833 3.116011 0.000000 6.475548 7.911501 5.341765 4.181474 2.624274 2.175208 1.110528 3.512971 2.166048 4.033045 4.657309 3.704895 5.424492 5.907644 6.222530 4.729665 2.548043 1.767466 0.000000 5.688590 6.795370 2.655485 3.194575 1.016862 2.152002 2.685371 2.866993 4.164527 3.375316 3.796132 2.113237 4.554107 4.879684 5.191386 2.672377 3.024553 2.593365 2.818698 0.000000 6.377608 7.380981 7.148005 4.868279 4.121219 2.813667 2.184926 3.564855 1.097087 4.135993 4.360174 4.966298 5.255296 5.439580 5.817416 6.361192 2.534205 3.095489 2.520340 4.669237 0.000000 5.996837 7.714334 7.470921 6.019491 4.633485 3.491041 2.175063 4.123502 1.096782 4.151592 5.262599 5.788504 5.292578 6.206892 6.213463 7.018025 3.741280 2.490141 2.518440 4.821675 1.765889 0.000000 4.718440 6.042961 7.034989 5.368224 4.203503 2.791212 2.186018 2.828991 1.097915 2.842419 3.805551 5.279768 3.808282 4.579729 4.574008 6.650934 3.051720 2.564090 3.095587 4.529727 1.766726 1.767572 0.000000 2.834591 4.859424 5.447432 5.300399 3.504895 2.792756 2.658281 2.172070 3.143378 1.091369 3.423983 4.742528 2.158240 3.905455 3.414406 5.750003 3.779126 2.058023 3.661693 3.301936 4.078679 3.650359 2.719493 0.000000 5.596787 4.856840 5.062989 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0.48103 0.48822 0.49468 0.50970 0.51464 0.53495 0.55154 0.56948 0.59177 0.59490 0.60645 0.62813 0.63765 0.64476 0.65048 0.66923 0.69135 0.69967 0.71291 0.71769 0.73319 0.75228 0.76099 0.78433 0.79497 0.81481 0.83213 0.86324 0.87387 0.88996 0.90589 0.93616 0.94408 0.96935 0.97788 1.00167 1.02684 1.03067 1.04427 1.04892 1.08848 1.09254 1.11435 1.12015 1.13482 1.15580 1.19364 1.20098 1.25591 1.29829 1.31549 1.37986 1.43612 1.51312 1.69755 5.84690 5.85368 5.88440 5.88576 5.88600 5.89184 5.90062 5.91513 5.94953 8.66479 8.78076 8.96187 22.28177 22.39092 22.51372 22.54334 22.57351 22.57737 22.62583 22.64683 22.66795 22.70315 22.79113 31.48638 41.55311 217.54659 217.68944 217.89083 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 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5.673819 4.941693 7.024499 5.771639 5.005848 2.164369 6.531796 5.869983 6.580883 1.099641 4.665819 5.863679 5.639347 3.363557 7.156088 7.848706 7.348142 6.118831 4.723673 6.266052 1.803767 0.000000 0.5063831 0.1767047 0.1700066 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= 198 199 199 199 199 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8778 NPrTT= 42564 LenC2= 7579 LenP2D= 23880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.07D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 194 194 194 194 195 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1935.18926227266 -1935.04311037678 0.146151895870 -1935.36969758921 -0.326587212428 -1935.39560342420 -0.025905834990 -1935.52472094891 -0.129117524702 -1935.53287421404 -0.008153265133 -1935.53451067344 -0.001636459399 -1935.53474338401 -0.000232710572 -1935.53474958134 -0.000006197331 -1935.53491392097 -0.000164339635 -1935.53491412220 -0.000000201227 -1935.53491405056 0.000000071640 -1935.53491436297 -0.000000312405 -1935.53491441433 -0.000000051367 -1935.53491441573 -0.000000001396 -1935.53491441587 -0.000000000137 -1935.53491441581 0.000000000058 -1935.53491441584 -0.000000000028 -1935.53491442 18 1.929847376572e+03 -7.403152505548e+03 2.122853428247e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.25264866e-01 7.28602965e-01 6.41213204e-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 27 28 17 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.033445205 -0.001822543 0.035221295 0.040490391 -0.023146886 -0.014980264 0.015757599 -0.029080744 0.031717614 -0.003152580 0.016662875 -0.067918467 -0.002432594 0.003508899 -0.011252058 -0.011870791 0.004499629 0.000005093 -0.006492432 -0.000726541 0.000784919 -0.007141440 0.007170728 -0.003047839 0.005330760 0.006292028 0.001696237 -0.001816078 0.001665473 0.001962022 -0.006761578 0.000395136 -0.008869630 0.004980366 -0.004908161 0.060184523 -0.023195374 0.003389876 -0.015374091 -0.002019859 -0.002170061 -0.005800710 -0.024493326 0.011652871 0.002830221 -0.027558130 0.013681035 -0.027642785 0.002685272 -0.009361881 0.013572171 0.000053387 -0.000837385 0.000388802 0.001547161 -0.002093081 -0.002217952 -0.002073161 -0.004752409 0.004096564 -0.003354470 0.001350513 -0.004530184 0.000311375 0.003843781 0.003907448 0.003989825 -0.001556166 -0.000842301 0.002000092 0.000427071 0.001475219 0.000688951 0.000993349 0.000912329 0.001285208 -0.000923183 -0.001237510 0.004434979 -0.000403567 -0.000358871 0.005361243 0.006249344 0.005318205 0.067918467 0.015403158 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1935.55850910216 -1935.55855301979 -0.000043917624 -1935.55854977783 0.000003241963 -1935.55855371965 -0.000003941821 -1935.55863801470 -0.000084295049 -1935.55863824449 -0.000000229793 -1935.55863805330 0.000000191189 -1935.55863835484 -0.000000301543 -1935.55863839116 -0.000000036314 -1935.55863839178 -0.000000000627 -1935.55863839191 -0.000000000126 -1935.55863839193 -0.000000000016 -1935.55863839195 -0.000000000024 -1935.55863839 13 1.928924233057e+03 -7.327865013705e+03 2.085648464282e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.716782 -100.715947 -100.711456 -18.755335 -14.047631 -10.025603 -9.987527 -9.986321 -9.978734 -9.966155 -9.940659 -9.937038 -9.935891 -9.926842 -9.920497 -9.899471 -9.195724 -9.194880 -9.190045 -7.021808 -7.020984 -7.015612 -7.007696 -7.007102 -7.006865 -7.006222 -7.002683 -7.001697 -0.968190 -0.870527 -0.840375 -0.790803 -0.786676 -0.776748 -0.734896 -0.693415 -0.685308 -0.666310 -0.630245 -0.585651 -0.561618 -0.549513 -0.544452 -0.489155 -0.468522 -0.453325 -0.445738 -0.437212 -0.428965 -0.421062 -0.402243 -0.394606 -0.387358 -0.378920 -0.371344 -0.362229 -0.359356 -0.344411 -0.338897 -0.336360 -0.314954 -0.311367 -0.306752 -0.299819 -0.289152 -0.286287 -0.274685 -0.270214 -0.246522 -0.238451 -0.229044 -0.224521 -0.067474 -0.063466 -0.051092 -0.050592 -0.040085 0.008354 0.054879 0.061889 0.069130 0.088931 0.099839 0.105757 0.112355 0.124737 0.130058 0.134053 0.145593 0.151424 0.156420 0.168345 0.170839 0.178885 0.190135 0.191629 0.196980 0.217203 0.223215 0.236743 0.249056 0.255167 0.262410 0.265007 0.266276 0.285298 0.287925 0.302610 0.306396 0.315342 0.318541 0.334191 0.344494 0.347524 0.360026 0.369981 0.375725 0.380678 0.383630 0.398720 0.405947 0.419437 0.424508 0.448062 0.455481 0.460551 0.475408 0.494918 0.496625 0.512230 0.518131 0.536372 0.570822 0.580836 0.588712 0.604212 0.615797 0.626840 0.634178 0.642413 0.668447 0.685997 0.690208 0.705474 0.710834 0.726211 0.735884 0.759344 0.782343 0.794711 0.809462 0.827897 0.855870 0.867142 0.885848 0.896856 0.907391 0.924881 0.952196 0.959699 0.990412 1.012536 1.027061 1.046256 1.051426 1.068245 1.088102 1.098339 1.109553 1.130485 1.154303 1.174233 1.206968 1.224731 1.276241 1.313233 1.359605 1.417995 1.495249 1.679495 5.845892 5.848850 5.879575 5.882324 5.888872 5.897186 5.910932 5.911451 5.946992 8.668907 8.741505 8.898930 22.271892 22.372128 22.500951 22.535469 22.556684 22.564784 22.614991 22.630858 22.652049 22.679935 22.763958 31.477633 41.538464 217.545639 217.637335 217.812206 137.016855 137.016868 137.017115 29.117734 22.044915 15.958057 15.955622 15.955785 15.956341 15.958495 15.955013 15.953439 15.954544 15.954258 15.957808 15.957350 21.398229 21.398222 21.398450 20.478781 20.478735 20.480206 20.497731 20.498054 20.497741 20.498127 20.496722 20.498277 2.435542 2.076175 1.954704 2.333373 2.759007 2.203349 1.730441 1.872232 1.917721 2.132713 1.713088 1.452360 1.587166 1.620509 1.605937 1.357566 1.327847 1.465721 1.169656 1.593154 1.599348 1.284667 1.670160 1.377992 1.721814 1.181311 1.388454 1.788985 1.995127 1.392746 1.502148 1.509178 1.355943 1.181502 1.971324 1.649852 2.274322 2.310316 2.284018 2.529166 1.687360 1.901554 2.016134 2.230959 1.539500 1.620547 2.599883 2.605869 2.137111 2.950696 1.521877 1.561407 1.243977 1.295264 1.236735 1.313244 1.294416 1.453191 1.117950 1.230659 1.419330 1.121149 1.266922 1.393975 1.310460 1.321622 1.392174 1.686386 1.357112 1.939829 1.130576 1.263828 1.481609 1.355043 1.432461 1.294127 1.414170 1.446619 1.363509 1.641778 1.702010 1.510581 1.417296 1.767064 1.693585 2.043846 2.060146 2.481395 1.798993 2.001361 2.160781 2.089796 2.092682 2.129020 2.243809 2.133720 2.472200 2.396176 2.042444 2.525920 2.464245 2.475744 2.601278 1.908284 2.262578 2.855200 2.990657 2.901001 2.683658 2.402543 2.740518 2.834685 3.019484 2.578496 2.850344 2.576571 3.183979 2.939896 2.684809 2.725238 2.583004 2.645827 2.887773 2.928515 2.887197 2.904194 2.936197 2.853101 3.106063 2.842050 2.996813 3.059184 2.949976 2.915894 3.017349 2.907607 3.183952 2.660826 2.647353 2.815819 2.707803 3.135808 2.895402 3.311373 2.737438 3.107139 3.092051 2.928332 2.990905 2.972737 3.553824 5.134357 16.525212 16.519494 16.519146 16.515420 16.576546 16.562515 16.529403 16.576412 16.512519 34.774874 34.833708 34.910561 57.407024 57.408648 57.412217 57.411260 57.386144 57.406769 57.402624 57.389441 57.376073 57.397921 57.383989 80.073504 105.845046 561.749529 561.856256 562.047265 1.928924233057D+03 PT1967.500S 2017-11-29T20:36:46.000+01:00 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 27 28 Cl Cl Cl O N C C C C C C C C C C C H H H H H H H H H H H H 0.028765 0.040029 0.000289 -0.241073 -0.362563 -0.215637 -0.447367 0.588738 -0.695175 -0.376383 -0.408104 0.308424 -0.140950 -0.220530 -0.164391 -0.747281 0.255631 0.193769 0.230018 0.307588 0.222010 0.223273 0.239833 0.259818 0.286352 0.258696 0.282009 0.294211 0.00000 -10.02560 -9.98753 -9.98632 -9.97873 -9.96616 -9.94066 -9.93704 -9.93589 -9.92684 -9.92050 -9.89947 -9.19572 -9.19488 -9.19004 -7.02181 -7.02098 -7.01561 -7.00770 -7.00710 -7.00687 -7.00622 -7.00268 -7.00170 -0.96819 -0.87053 -0.84038 -0.79080 -0.78668 -0.77675 -0.73490 -0.69341 -0.68531 -0.66631 -0.63024 -0.58565 -0.56162 -0.54951 -0.54445 -0.48915 -0.46852 -0.45332 -0.44574 -0.43721 -0.42896 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|27 H 1S|2S|28 H 1S|2S 0.74384 1.22401 0.97483 1.00987 1.09225 0.92311 1.79291 1.80240 1.79203 0.22802 0.22762 0.22813 0.79874 0.91590 0.78741 0.76491 0.96212 0.74834 0.74384 1.22401 0.97479 1.00999 1.09256 0.92069 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8871 1.8606 0.9622 2.8194 -127.4234 -112.9825 -116.3476 2.0594 -3.1842 5.2662 -8.5056 5.9353 2.5702 2.0594 -3.1842 5.2662 -156.6876 84.5852 -46.1634 -45.1065 28.3998 -18.2937 -7.3079 31.8704 -20.5186 -9.9251 -5731.2365 -1570.3779 -1259.2320 94.6257 363.8983 46.3306 -33.5178 283.9768 -47.5660 -1217.8042 -1255.6329 -488.3166 29.1162 139.4727 -17.0641 0 -1935.5586384 2.927E-9 1.061E-4 -6.3236695,4.4127751,1.9108944,1.5311507,-2.3673615,3.9152941 C01 [X(C11H12Cl3N1O1)] -0.7424526 0.7320275 0.3785482 @ 0.000189779 -0.000034768 0.000208143 0.000243141 -0.000135448 -0.000088772 0.000071524 0.000154964 -0.000373358 -0.000019737 -0.000000141 -0.000106422 -0.000020128 -0.000003331 0.000079098 -0.000036196 -0.000085806 0.000048039 -0.000010677 -0.000043356 0.000029591 0.000003351 0.000019255 -0.000079324 0.000055694 0.000063175 -0.000011029 0.000012516 -0.000007429 0.000067255 0.000001843 0.000013141 0.000020699 0.000037818 -0.000030001 0.000007107 -0.000210617 0.000030884 -0.000284464 0.000070918 -0.000033470 -0.000013945 -0.000313415 0.000191073 0.000134306 -0.000044938 -0.000158338 0.000472396 -0.000012692 0.000024758 -0.000020225 -0.000008941 -0.000005887 -0.000008013 -0.000009600 0.000014469 -0.000018238 -0.000036432 -0.000026795 0.000008643 -0.000012197 -0.000014966 0.000020564 -0.000006793 -0.000035200 0.000006681 -0.000007405 -0.000019572 0.000001256 0.000013704 -0.000001687 -0.000003911 -0.000003031 0.000000989 0.000013086 0.000003809 0.000011255 0.000003590 0.000009247 0.000057761 -0.000044002 0.000039456 0.000054473 -0.000068750 268.4827999999999 AuxInfo=1/0/N:9,7,11,14,10,16,8,15,13,6,12,3,2,1,5,4/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,16.1/rA:28ClClClO1NCCC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s8;s4s5;s1s10;s11;s2s13s14;s3s12;s6;s7;s7;s5;s9;s9;s9;s10;s11;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000218001 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H12Cl3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.4827999999999 0 1 AuxInfo=1/0/N:9,7,11,14,10,16,8,15,13,6,12,3,2,1,5,4/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,16.1/rA:28ClClClO1NCCC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s8;s4s5;s1s10;s11;s2s13s14;s3s12;s6;s7;s7;s5;s9;s9;s9;s10;s11;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15983.inp" -scrdir="/scratch/" chk=000218001-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 000218001 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 35 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000423 0.000110 0.039171 0.008818 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.399204e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1377.7337302782 208 468 208 72 72 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 28 28 28 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 0 0 268.4827999999999 AuxInfo=1/0/N:9,7,11,14,10,16,8,15,13,6,12,3,2,1,5,4/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,16.1/rA:28ClClClO1NCCC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s8;s4s5;s1s10;s11;s2s13s14;s3s12;s6;s7;s7;s5;s9;s9;s9;s10;s11;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.292847 0.000000 7.651882 8.715344 0.000000 7.425631 7.272263 4.079557 0.000000 5.951212 6.806220 3.037773 2.337042 0.000000 5.352623 6.185560 4.498221 2.881691 1.486615 0.000000 5.562070 7.033303 5.065785 4.213412 2.476951 1.546469 0.000000 4.106008 4.649555 5.219224 3.543462 2.479437 1.537440 2.605879 0.000000 5.688807 7.070557 6.599960 5.201360 3.864084 2.576437 1.543050 3.160165 0.000000 2.775902 4.126031 5.669800 4.834009 3.349997 2.583822 3.055777 1.415387 3.477958 0.000000 4.624692 4.099704 5.895396 3.409282 3.294262 2.549306 3.842999 1.418172 4.191711 2.438525 0.000000 6.932131 7.273706 2.902073 1.273123 1.367991 2.496369 3.683126 3.309742 4.950308 4.381296 3.615354 0.000000 1.813013 2.815742 6.658106 5.751386 4.565746 3.874335 4.439644 2.451517 4.654934 1.409021 2.812023 5.419831 0.000000 4.122592 2.780863 6.854851 4.622734 4.529121 3.855473 5.017187 2.458983 5.212250 2.821434 1.409813 4.825812 2.438986 0.000000 2.814894 1.809563 7.198620 5.670129 5.054575 4.376612 5.260852 2.840204 5.408061 2.446895 2.441950 5.611429 1.410712 1.410746 0.000000 7.810999 8.225672 1.899968 2.392437 2.492639 3.887469 4.882952 4.627168 6.282152 5.495826 4.930602 1.529120 6.455701 5.985630 6.675494 0.000000 6.183004 6.589301 5.039206 2.450515 2.073356 1.106099 2.170689 2.145863 2.798461 3.424536 2.618301 2.549224 4.578821 4.015354 4.818799 4.055861 0.000000 5.030687 6.963813 4.897863 4.870604 2.765273 2.194201 1.109347 2.885950 2.184317 2.844170 4.277048 4.112873 4.204863 5.283714 5.257078 5.106203 3.096254 0.000000 6.613615 8.073664 4.858669 4.222067 2.625736 2.155939 1.106572 3.523259 2.180452 4.100754 4.655294 3.657575 5.499907 5.927702 6.282506 4.707564 2.487965 1.772546 0.000000 5.842910 7.103190 2.462768 3.232439 1.025294 2.181757 2.694095 3.010435 4.203656 3.489411 4.010947 2.064732 4.706283 5.108905 5.400596 2.628215 2.985340 2.581612 2.789575 0.000000 6.471439 7.420644 7.010063 5.004066 4.155003 2.830539 2.196109 3.509555 1.105744 4.146431 4.243356 5.007573 5.255119 5.334065 5.770280 6.418834 2.600058 3.108814 2.543522 4.699694 0.000000 6.213924 7.919099 7.152533 6.142271 4.660568 3.531518 2.191763 4.174213 1.104335 4.285590 5.272179 5.800153 5.433935 6.243552 6.314929 7.032715 3.798340 2.521809 2.514573 4.838703 1.785417 0.000000 4.831498 6.187504 7.050797 5.575513 4.256604 2.868911 2.203839 2.871771 1.104068 2.905597 3.827175 5.362822 3.872004 4.606489 4.627386 6.731241 3.197165 2.557142 3.109841 4.590629 1.784893 1.785598 0.000000 2.863394 4.972020 5.563092 5.359632 3.481521 2.821738 2.767123 2.191786 3.268341 1.094399 3.442145 4.708165 2.156295 3.915444 3.425988 5.711280 3.812155 2.193990 3.773697 3.355449 4.159760 3.847620 2.801344 0.000000 5.719695 4.953849 5.927650 2.735692 3.344130 2.731991 4.141842 2.175794 4.510664 3.430575 1.095179 3.304176 3.907068 2.173090 3.433275 4.656828 2.378580 4.777514 4.757771 4.234372 4.318999 5.613733 4.346469 4.351184 0.000000 4.981830 2.890192 7.556447 4.996874 5.334948 4.730474 5.970752 3.452966 6.110993 3.915146 2.182130 5.407304 3.426435 1.093752 2.167055 6.509964 4.709799 6.318820 6.826513 5.986548 6.096520 7.163077 5.521344 5.009046 2.514010 0.000000 8.830995 9.216402 2.443150 2.704376 3.205924 4.515361 5.388989 5.451283 6.747407 6.414613 5.725064 2.163556 7.439594 6.857335 7.640151 1.099528 4.495218 5.720294 5.009681 3.395049 6.767061 7.440186 7.324483 6.598455 5.302927 7.327792 0.000000 7.889222 7.978836 2.441200 2.715697 3.201518 4.507256 5.673819 4.941693 7.024499 5.771639 5.005847 2.164369 6.531795 5.869984 6.580883 1.099640 4.665819 5.863678 5.639347 3.363556 7.156088 7.848706 7.348141 6.118830 4.723674 6.266052 1.803767 0.000000 C11H12Cl3NO 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 0 0 268.4827999999999 AuxInfo=1/0/N:9,7,11,14,10,16,8,15,13,6,12,3,2,1,5,4/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,16.1/rA:28ClClClO1NCCC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s8;s4s5;s1s10;s11;s2s13s14;s3s12;s6;s7;s7;s5;s9;s9;s9;s10;s11;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5063831 0.1767047 0.1700066 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= 8778 NPrTT= 42564 LenC2= 7579 LenP2D= 23880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.07D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1935.22858340330 -1934.44181282437 0.786770578927 -1935.28319119456 -0.841378370193 -1935.46313843020 -0.179947235633 -1935.52067854269 -0.057540112493 -1935.55160207323 -0.030923530539 -1935.55776881051 -0.006166737277 -1935.55837658204 -0.000607771538 -1935.55845044920 -0.000073867153 -1935.55846100523 -0.000010556038 -1935.55846377290 -0.000002767667 -1935.55857192633 -0.000108153425 -1935.55857080852 0.000001117803 -1935.55857234172 -0.000001533195 -1935.55857235573 -0.000000014008 -1935.55857245767 -0.000000101947 -1935.55857246317 -0.000000005499 -1935.55857246324 -0.000000000067 -1935.55857246330 -0.000000000057 -1935.55857246327 0.000000000030 -1935.55857246 20 1.928924383620e+03 -7.327865147409e+03 2.085648461047e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 939524096 MDV= 703135147 LenX= 703135147 LenY= 703091442 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= 21736 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810758. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.13D-14 1.15D-09 XBig12= 2.75D+02 7.03D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.13D-14 1.15D-09 XBig12= 6.87D+01 1.54D+00. 84 vectors produced by pass 2 Test12= 1.13D-14 1.15D-09 XBig12= 4.87D-01 1.16D-01. 84 vectors produced by pass 3 Test12= 1.13D-14 1.15D-09 XBig12= 1.05D-03 3.07D-03. 65 vectors produced by pass 4 Test12= 1.13D-14 1.15D-09 XBig12= 1.57D-07 3.47D-05. 9 vectors produced by pass 5 Test12= 1.13D-14 1.15D-09 XBig12= 1.09D-11 2.25D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.15D-09 XBig12= 1.94D-15 4.23D-09. InvSVY: IOpt=1 It= 1 EMax= 3.62D-15 Solved reduced A of dimension 413 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.745 -12.535 126.267 11.275 17.954 150.101 298.563 -35.562 198.272 35.461 59.081 325.914 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1701.900S 2017-11-29T20:47:46.000+01:00 -100.71678 -100.71595 -100.71145 -18.75535 -14.04762 -10.02561 -9.98752 -9.98632 -9.97874 -9.96614 -9.94066 -9.93703 -9.93589 -9.92685 -9.92049 -9.89947 -9.19572 -9.19489 -9.19004 -7.02180 -7.02099 -7.01561 -7.00769 -7.00710 -7.00687 -7.00623 -7.00268 -7.00169 -0.96820 -0.87053 -0.84037 -0.79080 -0.78668 -0.77674 -0.73489 -0.69341 -0.68531 -0.66631 -0.63025 -0.58565 -0.56162 -0.54951 -0.54445 -0.48914 -0.46852 -0.45332 -0.44574 -0.43721 -0.42897 -0.42106 -0.40225 -0.39461 -0.38736 -0.37893 -0.37135 -0.36223 -0.35936 -0.34442 -0.33890 -0.33637 -0.31496 -0.31137 -0.30675 -0.29982 -0.28915 -0.28629 -0.27468 -0.27021 -0.24652 -0.23845 -0.22905 -0.22452 -0.06748 -0.06346 -0.05109 -0.05059 -0.04008 0.00836 0.05488 0.06190 0.06913 0.08893 0.09984 0.10575 0.11235 0.12473 0.13007 0.13406 0.14559 0.15141 0.15643 0.16833 0.17083 0.17887 0.19012 0.19161 0.19701 0.21717 0.22321 0.23670 0.24907 0.25513 0.26238 0.26501 0.26627 0.28527 0.28790 0.30259 0.30639 0.31539 0.31856 0.33421 0.34447 0.34756 0.36004 0.36997 0.37576 0.38062 0.38363 0.39870 0.40593 0.41945 0.42449 0.44806 0.45548 0.46053 0.47535 0.49493 0.49658 0.51224 0.51814 0.53640 0.57084 0.58085 0.58874 0.60422 0.61581 0.62685 0.63418 0.64239 0.66845 0.68601 0.69024 0.70553 0.71084 0.72624 0.73590 0.75937 0.78229 0.79474 0.80944 0.82790 0.85587 0.86715 0.88584 0.89685 0.90735 0.92489 0.95220 0.95968 0.99042 1.01256 1.02703 1.04626 1.05142 1.06825 1.08810 1.09834 1.10956 1.13048 1.15429 1.17421 1.20697 1.22470 1.27623 1.31322 1.35960 1.41799 1.49524 1.67949 5.84592 5.84888 5.87960 5.88236 5.88889 5.89721 5.91092 5.91146 5.94702 8.66891 8.74151 8.89894 22.27189 22.37212 22.50095 22.53547 22.55668 22.56478 22.61499 22.63086 22.65206 22.67994 22.76396 31.47764 41.53845 217.54564 217.63734 217.81221 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 27 28 Cl Cl Cl O N C C C C C C C C C C C H H H H H H H H H H H H -0.016477 -0.004169 -0.078587 -0.276656 -0.357843 -0.219158 -0.434526 0.570975 -0.679812 -0.374381 -0.411544 0.292373 -0.087020 -0.211446 -0.120973 -0.665037 0.257982 0.195894 0.230737 0.320850 0.217509 0.221908 0.237038 0.260345 0.279031 0.260645 0.295697 0.296643 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl O N C C C C C C C C C C C -0.016477 -0.004169 -0.078587 -0.276656 -0.036993 0.038825 -0.007895 0.570975 -0.003356 -0.114036 -0.132513 0.292373 -0.087020 0.049199 -0.120973 -0.072696 0.00000 -8.02737759e-01 7.65983509e-01 1.22726110e-02 1.88744888e+02 -1.25349293e+01 1.26266751e+02 1.12748327e+01 1.79541846e+01 1.50100516e+02 -12.0350 -4.8331 0.0013 0.0016 0.0023 5.7427 16.0923 25.2563 38.4358 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 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|A|A|A|A|A|A 15.8399 25.1728 38.2983 73.1205 82.2563 96.7267 109.1301 148.2743 155.0660 180.8566 198.1893 202.3058 244.6948 265.2945 318.8267 345.1386 355.7438 419.3407 424.0755 430.4149 448.8273 492.7209 557.6254 560.9515 634.6008 639.9797 648.3233 668.1648 679.8301 718.0411 781.7124 835.1697 852.3510 887.1919 907.9069 920.0235 936.7826 969.3668 1002.3760 1040.8353 1061.7821 1100.0829 1107.1139 1124.3118 1149.8969 1157.8338 1204.6116 1238.2356 1249.3339 1253.0809 1256.1418 1305.6374 1326.6907 1347.7073 1373.9222 1395.8889 1404.3976 1418.3576 1458.8615 1477.3431 1479.4053 1489.4387 1496.6112 1568.9642 1593.5437 1598.0030 2975.1851 2986.9892 3022.2089 3039.6730 3072.0252 3081.6460 3090.5760 3149.0130 3154.1687 3156.3253 3172.4973 3494.9502 9.1460 16.3204 7.0469 3.6106 4.9516 2.9860 6.1812 3.7750 3.1995 10.6199 5.3608 2.6652 2.0530 3.3406 5.9798 5.3914 8.3023 7.8445 4.8583 3.9691 3.7481 3.9366 3.5786 4.9710 2.0234 2.8357 2.0576 5.8288 6.1527 3.1295 1.7334 1.3770 2.2776 1.6063 1.7311 2.4726 2.4519 1.3790 5.2390 4.4310 1.9237 2.4095 1.9410 2.6152 1.1300 1.4945 2.2688 1.5250 1.3471 1.3689 1.2996 1.3837 1.9274 1.5901 5.2401 1.2560 1.7372 1.0932 2.6183 1.0545 1.0493 1.0771 2.0202 7.4248 6.5019 9.1073 1.0644 1.0363 1.0852 1.0957 1.0566 1.0999 1.0998 1.0899 1.1093 1.0911 1.0965 1.0777 0.0014 0.0061 0.0061 0.0114 0.0197 0.0165 0.0434 0.0489 0.0453 0.2047 0.1241 0.0643 0.0724 0.1385 0.3581 0.3784 0.6190 0.8127 0.5148 0.4332 0.4449 0.5631 0.6556 0.9216 0.4801 0.6843 0.5096 1.5332 1.6754 0.9507 0.6241 0.5659 0.9749 0.7449 0.8407 1.2331 1.2678 0.7635 3.1014 2.8282 1.2778 1.7180 1.4017 1.9478 0.8803 1.1804 1.9397 1.3776 1.2388 1.2665 1.2082 1.3897 1.9988 1.7016 5.8279 1.4419 2.0188 1.2958 3.2832 1.3560 1.3531 1.4078 2.6660 10.7687 9.7279 13.7024 5.5512 5.4477 5.8400 5.9650 5.8751 6.1540 6.1895 6.3676 6.5024 6.4043 6.5023 7.7557 0.6639 0.0874 1.0407 2.1484 5.1141 12.7451 1.4332 0.1362 0.5004 1.4832 5.0784 3.4978 0.0946 9.1676 0.7032 1.5763 1.5455 1.9974 14.2978 4.8011 13.5551 7.0335 12.1087 14.3651 24.2802 47.2891 35.8030 13.9294 75.4617 26.9264 20.0784 27.8242 18.8038 11.6501 8.6001 27.6346 7.0520 0.7636 34.4091 2.5400 5.7325 12.8674 8.9500 22.7006 0.7399 4.2335 33.9783 9.1495 2.4721 15.9279 8.9961 46.0426 10.6977 9.9131 3.3448 11.3090 16.6659 36.3995 57.4831 8.4554 6.9582 13.4992 283.2665 22.4025 3.1517 185.1324 25.4340 25.6589 9.1505 18.8468 3.3605 33.6979 48.6593 0.2866 0.8105 1.6363 1.1123 45.6292 17 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.18 0.24 -0.13 -0.02 -0.10 0.06 -0.04 -0.11 -0.09 -0.12 0.18 -0.08 0.00 -0.04 0.01 0.02 -0.02 0.07 0.00 -0.04 0.11 0.01 -0.03 0.06 -0.01 -0.01 0.15 0.08 0.09 -0.01 -0.07 -0.17 0.14 -0.07 0.07 -0.06 0.08 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