Gaussian 09 GINC-KIMIK2020 CBGUSER 000143872 EM64L-G09RevD.01 19-Jul-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 163.5374 0 1 AuxInfo=1/0/N:7,8,11,5,6,4,9,10,1,3,2/E:(1,2)/CRV:8.3,10.1/rA:26ClOO1CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s4;s1;s2s3s9;s9;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27457.inp" -scrdir="/scratch/" chk=000143872.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000143872 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 1 1 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 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 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 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 11 9 6 10 10 5 7 8 12 6 13 14 15 16 17 18 19 20 21 22 10 11 23 24 25 26 1.7834 1.4222 1.3718 1.2238 1.5373 1.5306 1.5291 1.097 1.524 1.0976 1.0978 1.0949 1.0945 1.0958 1.0946 1.095 1.0944 1.0955 1.0949 1.514 1.519 1.0942 1.0952 1.0954 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 5 7 7 8 4 4 4 6 6 13 2 2 2 5 5 15 4 4 4 17 17 18 4 4 4 20 20 21 1 1 1 10 10 11 2 2 3 9 9 9 24 24 25 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 7 8 12 8 12 12 6 13 14 13 14 14 5 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 10 11 23 11 23 23 3 9 9 24 25 26 25 26 26 115.9192 109.8509 112.3967 107.8324 109.7381 108.5776 108.3442 113.7417 109.6688 109.6883 109.2066 108.9605 105.2231 108.6967 108.677 108.3098 110.7619 110.9474 109.3817 109.9787 112.5104 111.1494 106.9895 107.4428 108.5572 112.2913 110.3019 110.7626 107.3862 108.2415 107.6828 108.9429 109.81 106.7885 111.0836 108.805 111.2886 125.05 109.2826 125.6664 111.1386 111.1016 111.465 107.4705 108.2447 107.2351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 7 7 7 8 8 8 12 12 12 5 5 5 8 8 8 12 12 12 5 5 5 7 7 7 12 12 12 4 4 4 13 13 13 14 14 14 1 1 11 11 23 23 1 1 1 10 10 10 23 23 23 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 6 6 6 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 15 16 3 9 6 13 14 6 13 14 6 13 14 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 2 15 16 2 15 16 2 15 16 2 3 2 3 2 3 24 25 26 24 25 26 24 25 26 179.9976 59.3715 -59.3692 -0.0058 -179.6643 -58.5187 178.8743 63.7831 63.9698 -58.6371 -173.7283 -176.6796 60.7134 -54.3778 -170.0808 70.7616 -51.2238 65.8695 -53.2881 -175.2735 -52.3823 -171.5398 66.4748 -66.8951 173.3693 54.251 55.6571 -64.0784 176.8032 174.0534 54.3179 -64.8005 -179.1563 -59.8258 61.8524 -56.2956 63.0349 -175.2869 58.1413 177.4717 -60.85 -176.1862 4.1579 62.7271 -116.9288 -60.1161 120.228 56.8425 176.4603 -64.002 177.4183 -62.9639 56.5739 -61.1822 58.4357 177.9734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 156 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= 5050 NPrTT= 24585 LenC2= 4609 LenP2D= 15317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.68D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00278 0.00328 0.00373 0.00418 0.00482 0.01200 0.02093 0.03315 0.03467 0.03778 0.04393 0.04791 0.04866 0.04952 0.05159 0.05436 0.05452 0.05528 0.05548 0.05562 0.05675 0.05919 0.06529 0.08590 0.10782 0.11122 0.12321 0.13502 0.14803 0.15853 0.15954 0.15995 0.16002 0.16021 0.16030 0.16050 0.16431 0.16746 0.17352 0.17490 0.18395 0.21803 0.22648 0.23786 0.24491 0.26122 0.26480 0.29354 0.29548 0.29804 0.30166 0.30723 0.32225 0.33940 0.33989 0.34016 0.34128 0.34176 0.34188 0.34205 0.34245 0.34258 0.34268 0.34280 0.34306 0.34374 0.34506 0.36451 0.36906 0.49394 0.94852 RFO step: Lambda=-2.17419927D-07. 1 2 3 0.00146202 0.00000157 0.00000000 0.00000111 0.00000017 0.00000017 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 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 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 3.62066 2.83469 2.62424 2.36450 2.94261 2.92700 2.92723 2.09754 2.89064 2.09253 2.09209 2.08665 2.08692 2.08930 2.09061 2.09007 2.09082 2.08897 2.09060 2.88642 2.87853 2.07712 2.08232 2.09179 2.08201 2.02595 1.96188 1.96279 1.84546 1.93841 1.87407 1.87434 1.99009 1.90747 1.90789 1.89365 1.89335 1.86747 1.85633 1.88365 1.87866 1.97444 1.97291 1.89327 1.93080 1.94811 1.94326 1.87235 1.88293 1.88346 1.94816 1.93076 1.94341 1.87204 1.88416 1.88236 1.84928 1.90412 1.80359 1.97818 1.92631 1.98856 2.16903 1.92266 2.19145 1.92995 1.91289 1.92867 1.89502 1.91057 1.88589 3.10299 0.97925 -1.06097 -0.05309 3.09843 -1.12479 3.03602 0.99749 1.07842 -1.04395 -3.08248 3.11880 0.99643 -1.04210 -3.01816 1.18153 -0.92453 1.04871 -1.03479 -3.14084 -0.99573 -3.07923 1.09790 -1.20702 2.99305 0.90006 1.00880 -1.07432 3.11588 3.05307 0.96996 -1.12303 3.12698 -1.09139 1.06912 -1.02622 1.03860 -3.08408 0.99667 3.06149 -1.06119 -1.59331 1.55836 2.60239 -0.52912 0.34801 -2.78350 0.98879 3.07731 -1.12941 3.04463 -1.15003 0.92644 -1.01633 1.07219 -3.13453 0.00013 -0.00011 0.00005 -0.00013 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00004 -0.00003 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00006 -0.00001 -0.00002 -0.00012 0.00003 0.00007 0.00002 0.00002 -0.00004 0.00002 0.00006 -0.00003 -0.00005 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00090 -0.00039 0.00006 -0.00019 -0.00006 0.00002 -0.00001 -0.00008 -0.00001 0.00003 0.00002 0.00004 -0.00007 0.00004 -0.00004 -0.00003 -0.00004 0.00001 0.00000 0.00000 -0.00017 -0.00021 0.00000 0.00020 -0.00001 0.00010 -0.00016 0.00017 0.00000 -0.00011 0.00001 0.00010 0.00012 0.00008 -0.00014 -0.00011 0.00023 -0.00021 0.00003 0.00015 0.00016 -0.00044 0.00005 0.00008 0.00009 0.00009 -0.00001 -0.00010 -0.00011 0.00003 0.00003 -0.00008 0.00017 -0.00004 0.00004 -0.00014 -0.00027 -0.00036 -0.00017 -0.00016 0.00014 0.00073 0.00002 0.00011 -0.00013 0.00044 0.00051 -0.00032 -0.00065 0.00007 -0.00007 0.00136 0.00179 0.00153 0.00106 0.00134 0.00000 -0.00001 0.00028 -0.00014 -0.00015 0.00014 0.00007 0.00006 0.00035 -0.00163 -0.00162 -0.00171 -0.00164 -0.00163 -0.00172 -0.00171 -0.00170 -0.00179 -0.00113 -0.00105 -0.00094 -0.00130 -0.00122 -0.00111 -0.00128 -0.00121 -0.00109 0.00096 0.00092 0.00072 0.00106 0.00102 0.00082 0.00088 0.00084 0.00064 -0.00189 -0.00160 -0.00117 -0.00088 -0.00215 -0.00186 -0.00104 -0.00124 -0.00121 -0.00172 -0.00192 -0.00189 -0.00102 -0.00123 -0.00119 0.00023 -0.00016 0.00006 -0.00003 0.00001 0.00000 -0.00004 -0.00002 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00000 -0.00001 -0.00002 -0.00009 -0.00013 0.00007 -0.00003 -0.00007 0.00001 -0.00003 0.00007 0.00000 0.00002 -0.00001 -0.00010 0.00001 0.00007 -0.00004 0.00008 -0.00007 0.00000 -0.00004 0.00008 -0.00001 0.00017 -0.00011 -0.00002 -0.00008 -0.00002 0.00000 0.00006 -0.00003 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00014 -0.00006 -0.00009 -0.00031 0.00020 0.00014 0.00003 -0.00004 0.00000 -0.00015 -0.00003 0.00005 0.00001 0.00007 0.00005 0.00100 0.00110 0.00111 -0.00114 -0.00094 -0.00120 -0.00113 -0.00109 -0.00115 -0.00108 -0.00104 -0.00112 -0.00105 -0.00102 -0.00018 -0.00013 -0.00019 -0.00023 -0.00018 -0.00025 -0.00018 -0.00013 -0.00019 -0.00040 -0.00043 -0.00044 -0.00031 -0.00034 -0.00035 -0.00043 -0.00046 -0.00047 0.00043 0.00040 0.00019 0.00037 0.00034 0.00013 0.00028 0.00025 0.00004 -0.00026 -0.00005 -0.00010 0.00011 -0.00020 0.00001 0.00004 -0.00005 0.00002 -0.00001 -0.00011 -0.00003 0.00011 0.00001 0.00009 0.00113 -0.00055 0.00012 -0.00022 -0.00004 0.00002 -0.00005 -0.00009 0.00002 0.00003 0.00000 0.00003 -0.00008 0.00003 -0.00008 -0.00003 -0.00005 0.00000 -0.00002 -0.00010 -0.00029 -0.00014 -0.00003 0.00013 0.00000 0.00006 -0.00009 0.00017 0.00002 -0.00012 -0.00009 0.00011 0.00019 0.00003 -0.00006 -0.00017 0.00024 -0.00026 0.00010 0.00014 0.00033 -0.00055 0.00003 0.00000 0.00006 0.00009 0.00005 -0.00012 -0.00014 0.00004 0.00003 -0.00006 0.00016 -0.00002 0.00001 -0.00013 -0.00013 -0.00042 -0.00025 -0.00048 0.00034 0.00087 0.00005 0.00007 -0.00012 0.00029 0.00049 -0.00027 -0.00064 0.00014 -0.00002 0.00237 0.00289 0.00264 -0.00009 0.00040 -0.00120 -0.00113 -0.00081 -0.00129 -0.00122 -0.00090 -0.00106 -0.00099 -0.00067 -0.00181 -0.00175 -0.00190 -0.00187 -0.00181 -0.00197 -0.00189 -0.00183 -0.00198 -0.00152 -0.00148 -0.00138 -0.00160 -0.00156 -0.00146 -0.00171 -0.00166 -0.00156 0.00139 0.00131 0.00090 0.00143 0.00136 0.00095 0.00116 0.00108 0.00068 -0.00215 -0.00165 -0.00127 -0.00077 -0.00235 -0.00185 -0.00099 -0.00130 -0.00119 -0.00173 -0.00203 -0.00192 -0.00091 -0.00121 -0.00110 3.62179 2.83414 2.62436 2.36428 2.94257 2.92702 2.92718 2.09745 2.89066 2.09255 2.09210 2.08668 2.08684 2.08933 2.09053 2.09004 2.09077 2.08897 2.09058 2.88633 2.87823 2.07698 2.08230 2.09191 2.08201 2.02602 1.96179 1.96296 1.84548 1.93829 1.87399 1.87445 1.99028 1.90751 1.90783 1.89347 1.89358 1.86722 1.85643 1.88379 1.87899 1.97389 1.97294 1.89328 1.93086 1.94820 1.94332 1.87223 1.88279 1.88351 1.94820 1.93070 1.94357 1.87202 1.88417 1.88223 1.84916 1.90369 1.80334 1.97770 1.92665 1.98943 2.16908 1.92273 2.19132 1.93024 1.91337 1.92839 1.89438 1.91072 1.88587 3.10536 0.98214 -1.05833 -0.05318 3.09883 -1.12599 3.03489 0.99668 1.07712 -1.04517 -3.08339 3.11774 0.99544 -1.04277 -3.01997 1.17978 -0.92643 1.04684 -1.03660 3.14038 -0.99761 -3.08106 1.09592 -1.20855 2.99157 0.89868 1.00719 -1.07588 3.11442 3.05136 0.96829 -1.12459 3.12836 -1.09008 1.07002 -1.02479 1.03995 -3.08313 0.99783 3.06257 -1.06051 -1.59546 1.55671 2.60112 -0.52989 0.34566 -2.78535 0.98780 3.07602 -1.13059 3.04290 -1.15206 0.92451 -1.01724 1.07098 -3.13563 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000028 0.005750 0.001462 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.526726e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 11 9 6 10 10 5 7 8 12 6 13 14 15 16 17 18 19 20 21 22 10 11 23 24 25 26 1.916 1.5001 1.3887 1.2512 1.5572 1.5489 1.549 1.11 1.5297 1.1073 1.1071 1.1042 1.1044 1.1056 1.1063 1.106 1.1064 1.1054 1.1063 1.5274 1.5233 1.0992 1.1019 1.1069 1.1018 -DE/DX = 0.0001|-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 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 6 5 5 5 7 7 8 4 4 4 6 6 13 2 2 2 5 5 15 4 4 4 17 17 18 4 4 4 20 20 21 1 1 1 10 10 11 2 2 3 9 9 9 24 24 25 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 7 8 12 8 12 12 6 13 14 13 14 14 5 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 10 11 23 11 23 23 3 9 9 24 25 26 25 26 26 116.0786 112.4076 112.4597 105.7373 111.0625 107.3765 107.3915 114.0236 109.2901 109.3138 108.4981 108.4808 106.9984 106.3598 107.9251 107.6395 113.1273 113.0394 108.4767 110.6268 111.6186 111.3408 107.2778 107.8837 107.9143 111.6216 110.6243 111.3492 107.2602 107.9543 107.8512 105.9561 109.0978 103.3381 113.3411 110.3697 113.9361 124.2765 110.16 125.5607 110.5779 109.6004 110.5044 108.5767 109.4677 108.0538 -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|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 10 10 10 6 6 7 7 7 8 8 8 12 12 12 5 5 5 8 8 8 12 12 12 5 5 5 7 7 7 12 12 12 4 4 4 13 13 13 14 14 14 1 1 11 11 23 23 1 1 1 10 10 10 23 23 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 6 6 6 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 5 15 16 3 9 6 13 14 6 13 14 6 13 14 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 2 15 16 2 15 16 2 15 16 2 3 2 3 2 3 24 25 26 24 25 26 24 25 177.7882 56.1071 -60.7893 -3.0417 177.5269 -64.4459 173.9513 57.1519 61.7888 -59.8139 -176.6133 178.6941 57.0914 -59.708 -172.9278 67.6965 -52.9715 60.0867 -59.2889 180.043 -57.051 -176.4266 62.9053 -69.1572 171.489 51.5698 57.7997 -61.5541 178.5267 174.9283 55.5745 -64.3447 179.1625 -62.5323 61.2558 -58.798 59.5072 -176.7046 57.1051 175.4104 -60.8015 -91.29 89.2875 149.1061 -30.3164 19.9395 -159.4829 56.6536 176.3171 -64.7103 174.4447 -65.8918 53.0808 -58.2314 61.4321 -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 0 163.5374 AuxInfo=1/0/N:7,8,11,5,6,4,9,10,1,3,2/E:(1,2)/CRV:8.3,10.1/rA:26ClOO1CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s4;s1;s2s3s9;s9;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.919551 0.000000 2.892231 2.303842 0.000000 7.609095 3.786741 5.192442 0.000000 6.306254 2.394716 4.209033 1.537259 0.000000 5.055591 1.422155 2.710464 2.563640 1.524009 0.000000 7.843023 4.304599 5.281318 1.530623 2.510773 3.008863 0.000000 7.974513 4.382724 5.408610 1.529148 2.548092 3.112200 2.502400 0.000000 1.783406 2.354990 2.439361 6.140716 4.730331 3.681236 6.553290 6.630565 0.000000 2.688106 1.371827 1.223751 4.923920 3.670189 2.368537 5.235112 5.335730 1.514036 0.000000 2.706285 2.884624 3.459546 6.432611 4.987717 4.199757 7.158488 6.764175 1.518979 2.500841 0.000000 8.439527 4.537651 6.175364 1.097017 2.144640 3.482762 2.148523 2.144212 6.873668 5.781279 7.056458 0.000000 6.432024 2.611446 4.606648 2.168829 1.097631 2.151282 3.464702 2.782599 4.770344 3.916584 4.683978 2.476355 0.000000 6.413760 2.622169 4.606401 2.169191 1.097782 2.148237 2.777753 3.488711 4.787145 3.923432 5.152654 2.435739 1.744337 0.000000 5.209676 2.053946 2.666776 2.826014 2.168990 1.094928 3.386408 2.790390 4.011072 2.631079 4.357434 3.822582 2.515514 3.065545 0.000000 5.167708 2.049032 2.662203 2.844331 2.171013 1.094527 2.689323 3.532366 4.008473 2.625238 4.845434 3.807825 3.068095 2.500178 1.786695 0.000000 8.907540 5.382315 6.281441 2.165569 3.460544 4.057403 1.095790 2.789919 7.640700 6.302342 8.218079 2.432575 4.299205 3.721710 4.305522 3.743228 0.000000 7.334842 4.128709 4.624622 2.196334 2.873854 2.790602 1.094617 2.726869 6.231506 4.810648 6.958383 3.077388 3.862653 3.294199 2.996490 2.233955 1.760654 0.000000 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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 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 -100.68864 -18.81515 -18.76935 -10.03553 -9.97110 -9.95212 -9.90814 -9.90304 -9.89799 -9.88323 -9.88247 -9.16926 -6.99512 -6.98091 -6.98071 -1.04002 -0.95961 -0.80800 -0.75309 -0.70551 -0.67295 -0.62244 -0.61633 -0.57594 -0.52053 -0.50370 -0.47616 -0.45406 -0.42999 -0.41987 -0.41099 -0.39289 -0.39011 -0.37851 -0.36623 -0.35494 -0.34755 -0.33772 -0.33408 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-0.07679 -0.24095 0.04965 0.03002 -0.08114 -0.64086 0.51409 -0.64157 0.83112 0.31627 -0.19045 -0.06305 -0.93936 -0.08735 0.49848 0.58935 -0.46753 0.04166 1.68144 -0.39923 0.68585 -0.85106 0.21878 -0.45244 -1.03902 -0.29440 0.05280 -0.05191 -0.12313 -0.10198 -0.22679 0.24799 -0.14921 -0.00276 -0.04934 0.04117 0.03353 -0.05253 -0.02505 -0.07121 -0.06307 0.12228 0.00047 -0.00288 -0.01267 0.00533 -0.03249 0.00611 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 0.74382 1.22405 0.97392 1.01171 1.08403 0.92276 1.78994 1.79655 1.80203 0.22841 0.22778 0.22743 0.76047 0.84547 0.91407 0.68139 0.81129 0.93262 1.13229 0.85935 0.94507 0.88104 0.99592 1.21826 1.24756 0.12826 0.39540 0.43811 1.13251 0.85916 0.97905 0.83989 1.31914 1.05247 1.01902 0.42457 0.23804 0.32365 1.17431 0.81421 0.72583 0.53460 0.87199 0.88227 0.87030 0.08870 0.06153 0.01991 1.17425 0.81417 0.72480 0.62328 0.86596 0.89475 0.92123 0.05867 0.15708 0.19514 1.17430 0.81420 0.74679 0.60170 0.73121 0.93285 0.96562 -0.00933 0.13783 0.19906 1.17422 0.81432 0.72592 0.68744 0.92464 0.88231 0.91638 0.23787 0.14280 0.21930 1.17422 0.81432 0.72626 0.68458 0.92437 0.92473 0.87473 0.23248 0.23144 0.12914 1.17431 0.81397 0.72136 0.78877 0.79456 0.86739 0.96352 0.08100 0.09405 0.23531 1.17455 0.81397 0.80564 0.17493 0.86912 0.83394 0.77117 -0.00224 0.09283 0.13251 1.17420 0.81435 0.72757 0.66445 0.94863 0.85718 0.92365 0.23319 0.11164 0.19418 0.52231 0.25865 0.51736 0.26674 0.51730 0.26367 0.51954 0.24302 0.51988 0.23467 0.51516 0.26608 0.51627 0.26516 0.51583 0.26509 0.51611 0.26981 0.51473 0.26606 0.51571 0.26661 0.51072 0.19631 0.51119 0.24226 0.50980 0.24758 0.51043 0.25110 2.9217 -2.8417 -1.0812 4.2167 -77.5809 -77.7868 -74.0533 7.3608 2.2268 -2.3900 -1.1072 -1.3132 2.4204 7.3608 2.2268 -2.3900 101.3406 -17.3074 -4.8524 21.4627 -25.3497 -6.4295 15.7125 -4.1859 -2.8570 3.4635 -4019.7254 -461.6121 -268.2908 74.1593 -4.2066 32.1511 4.4009 -12.3030 8.2456 -728.7309 -703.6408 -124.5360 8.8942 2.5454 10.2309 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 0 163.5374 AuxInfo=1/0/N:7,8,11,5,6,4,9,10,1,3,2/E:(1,2)/CRV:8.3,10.1/rA:26ClOO1CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s4;s1;s2s3s9;s9;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.408193 0.000000 3.481584 2.334784 0.000000 6.953266 3.856983 5.300242 0.000000 5.564352 2.425416 4.259907 1.557162 0.000000 4.649845 1.500053 2.771288 2.589218 1.529662 0.000000 7.124046 4.480136 5.585262 1.548901 2.581209 3.154566 0.000000 7.770897 4.477496 5.487283 1.549021 2.582093 3.129312 2.554035 0.000000 1.915971 2.392394 2.474184 6.248792 4.799140 3.789408 6.767732 6.776478 0.000000 2.759162 1.388687 1.251239 5.022429 3.718510 2.451548 5.479230 5.443890 1.527429 0.000000 2.810872 3.687041 2.950598 7.471555 6.083124 4.948301 8.022983 7.781880 1.523251 2.548920 0.000000 7.606552 4.568844 6.261043 1.109971 2.143448 3.497599 2.158247 2.158550 6.936213 5.843763 8.214428 0.000000 5.860350 2.629536 4.605380 2.188639 1.107318 2.154258 3.526548 2.821519 4.834146 3.934263 6.034956 2.442685 0.000000 5.240826 2.614747 4.656270 2.188776 1.107089 2.153863 2.799648 3.528826 4.809244 3.944471 6.232168 2.460647 1.780048 0.000000 5.259911 2.118729 2.661465 2.909935 2.210428 1.104208 3.608500 2.862082 4.107979 2.683722 4.996272 3.880113 2.531698 3.100853 0.000000 4.571639 2.115120 2.757170 2.898910 2.209458 1.104351 2.880256 3.551988 4.095617 2.713115 5.249843 3.883516 3.101160 2.538345 1.792147 0.000000 8.219995 5.554903 6.576725 2.197272 3.537011 4.186328 1.105608 2.809598 7.857530 6.542227 9.087031 2.480491 4.358240 3.781756 4.499168 3.921887 0.000000 6.778868 4.295396 4.945253 2.210349 2.917064 2.917127 1.106305 2.818672 6.443253 5.058223 7.595403 3.096699 3.928737 3.257122 3.244085 2.358638 1.781245 0.000000 6.807571 4.535532 5.825098 2.206630 2.797210 3.453915 1.106017 3.524154 6.715009 5.573134 8.073843 2.530004 3.791416 2.560972 4.171572 3.075711 1.787922 1.788833 0.000000 7.490374 4.310959 4.847090 2.210575 2.930212 2.904296 2.807076 1.106412 6.472362 5.037154 7.353244 3.096363 3.307617 3.928627 2.375571 3.172263 3.151418 2.618810 3.830250 0.000000 8.804632 5.555269 6.501504 2.197219 3.536049 4.172538 2.821396 1.105437 7.868393 6.517627 8.873769 2.471224 3.788668 4.359677 3.918362 4.460952 2.625311 3.187831 3.835918 1.780994 0.000000 7.910077 4.511271 5.639017 2.207054 2.788323 3.395188 3.524312 1.106296 6.708412 5.490801 7.634582 2.540303 2.577070 3.798222 2.995286 4.090877 3.833368 3.832931 4.383976 1.789600 1.787640 0.000000 2.418842 2.437458 3.319637 6.156001 4.624568 3.931721 6.844408 6.759566 1.099167 2.170248 2.210669 6.692794 4.468509 4.549948 4.335484 4.438056 7.929499 6.694298 6.744403 6.625837 7.854316 6.576096 0.000000 2.954203 4.517246 4.003944 8.357530 6.908272 5.878329 8.915605 8.752465 2.171275 3.498547 1.101918 9.035245 6.812787 6.943149 6.013584 6.178655 9.997620 8.536536 8.880738 8.381835 9.851801 8.574900 2.556429 0.000000 3.806738 3.852036 3.169326 7.442172 6.098648 5.011152 8.159744 7.565063 2.162598 2.847503 1.106926 8.168370 5.894923 6.406032 4.858796 5.485704 9.186178 7.763312 8.334829 7.138608 8.652034 7.284899 2.563754 1.793507 0.000000 3.029537 4.093960 2.704831 7.746613 6.466447 5.162886 8.136836 7.994856 2.170221 2.759526 1.101752 8.588796 6.563828 6.660131 5.137827 5.274502 9.177266 7.571409 8.222271 7.432779 9.055570 7.955259 3.113559 1.799250 1.787470 0.000000 1.9827396 0.3333036 0.3117377 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= 143 143 143 143 143 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 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 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= 5050 NPrTT= 24585 LenC2= 4574 LenP2D= 15071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.23D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 144 144 144 144 144 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -923.355381603481 -923.355329887148 0.000051716333 -923.554058351889 -0.198728464741 -923.330374759267 0.223683592623 -923.637091046553 -0.306716287286 -923.665063243095 -0.027972196542 -923.665613518428 -0.000550275333 -923.665657330579 -0.000043812151 -923.665663227978 -0.000005897399 -923.665657431713 0.000005796265 -923.665657607339 -0.000000175626 -923.665657657558 -0.000000050219 -923.665657717713 -0.000000060155 -923.665657719006 -0.000000001293 -923.665657719210 -0.000000000204 -923.665657719241 -0.000000000031 -923.665657719238 0.000000000003 -923.665657719 17 9.208138019284e+02 -3.613912715677e+03 1.049971493950e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14949340e+00 -1.11800763e+00 -4.25360455e-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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.032166694 0.020976174 0.005878980 -0.019726159 -0.020977490 -0.013147274 0.008986592 0.029632957 0.017969536 -0.007459541 0.008542507 0.001094422 -0.003313126 -0.007523977 -0.001846742 0.030754122 0.006307652 0.005162471 0.009454553 0.001206593 -0.004252572 0.003685314 -0.004896650 0.002515630 0.015816905 -0.015146202 -0.006633072 -0.011295428 -0.014716198 -0.010801013 0.000485164 -0.011937008 0.001666925 0.003529004 -0.005026515 -0.003393467 -0.001995526 -0.005716244 0.004661804 -0.000476834 0.001396763 -0.007002522 0.000950904 0.004118361 0.006483611 0.001759868 0.007471948 0.000450681 0.006497232 0.002975251 0.000113521 -0.003986825 0.004050127 0.003173061 -0.001981714 0.001458273 -0.007139861 -0.003889871 0.004851434 0.002885649 0.006171470 0.001536967 0.002025266 -0.001537517 -0.006137110 0.004550965 0.000850517 -0.002410201 -0.005175222 -0.005136619 -0.000503621 -0.001360937 0.005428085 -0.001809000 -0.002967073 -0.001403876 0.002275209 0.005087232 0.032166694 0.009477269 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -923.680072245179 -923.680096385129 -0.000024139950 -923.680095933727 0.000000451403 -923.680096584973 -0.000000651246 -923.680096626069 -0.000000041096 -923.680096644946 -0.000000018877 -923.680096645210 -0.000000000264 -923.680096645217 -0.000000000008 -923.680096645200 0.000000000017 -923.680096645 9 9.200492754447e+02 -3.583940445873e+03 1.035556305531e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 -100.691251 -18.815768 -18.771350 -10.039500 -9.980922 -9.957917 -9.913319 -9.905639 -9.902866 -9.888181 -9.887385 -9.169755 -6.995807 -6.981938 -6.981536 -1.017721 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 0.74384 1.22402 0.97427 1.01203 1.08420 0.93199 1.80023 1.79368 1.79311 0.22800 0.22850 0.22875 0.88572 0.80300 0.79327 0.93574 0.78925 0.80185 1.13243 0.85924 0.95430 0.89746 0.98077 1.21727 1.21154 0.15711 0.43455 0.40933 1.13255 0.85914 0.97913 0.85396 1.30926 1.02681 1.03528 0.44769 0.31488 0.26628 1.17436 0.81422 0.72392 0.55549 0.86271 0.86390 0.87151 0.08750 0.03348 0.04959 1.17429 0.81420 0.72453 0.63388 0.85539 0.90900 0.90076 0.05600 0.17645 0.16643 1.17443 0.81416 0.74809 0.62891 0.71915 0.92415 0.93411 0.02048 0.17621 0.15668 1.17426 0.81435 0.72466 0.69570 0.91854 0.86674 0.91670 0.23292 0.13243 0.23107 1.17426 0.81435 0.72460 0.69643 0.91605 0.91468 0.87113 0.23097 0.22822 0.13994 1.17451 0.81394 0.72869 0.79423 0.87701 0.83629 0.82870 0.10910 0.17835 0.12443 1.17464 0.81402 0.80728 0.20707 0.84694 0.78415 0.80906 -0.00637 0.13131 0.07786 1.17422 0.81438 0.72684 0.67380 0.88332 0.93967 0.89641 0.16359 0.21415 0.14426 0.51734 0.27382 0.51280 0.27319 0.51229 0.26811 0.51398 0.24316 0.51401 0.24149 0.51072 0.27317 0.51152 0.27850 0.51093 0.27153 0.51150 0.27689 0.51080 0.27243 0.51103 0.27366 0.50889 0.19538 0.50781 0.25062 0.50542 0.27579 0.50453 0.23445 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 H H H H H H H H H H H H H H H -0.051440 -0.253978 -0.224970 -0.036672 -0.410942 -0.296366 -0.707365 -0.710627 -0.465258 0.354045 -0.630652 0.208836 0.214014 0.219601 0.242858 0.244493 0.216110 0.209972 0.217540 0.211610 0.216764 0.215310 0.295726 0.241571 0.218793 0.261026 0.00000 8.81115832e-01 -8.49052534e-01 6.44593341e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2396 -2.1581 0.1638 3.1145 -69.8855 -73.1849 -79.8848 6.6017 -2.7416 -1.8144 4.4329 1.1335 -5.5664 6.6017 -2.7416 -1.8144 29.4394 21.4863 45.7502 0.5767 -11.0234 26.0813 17.2691 6.7897 15.1550 2.3693 -3776.8971 -360.9023 -532.4152 -69.1297 -187.7207 -132.6244 40.4610 -142.7266 33.2811 -690.2155 -762.7278 -144.1600 15.4652 -38.7980 -41.4219 0 -923.6800966 3.087E-9 4.859E-5 3.2957591,0.8427173,-4.1384764,4.9081805,-2.0382875,-1.3489782 C01 [X(C8H15Cl1O2)] 0.8811158 -0.8490525 0.0644593 @ -0.000060261 0.000087118 -0.000085643 0.000136227 0.000001513 0.000040724 -0.000020519 -0.000093784 -0.000098166 0.000020383 -0.000047603 -0.000007566 0.000016082 0.000048166 0.000034793 -0.000151241 -0.000022287 -0.000054317 -0.000036611 -0.000000626 0.000016202 -0.000017276 0.000011151 -0.000004172 0.000058364 -0.000154041 0.000060176 -0.000076438 0.000124862 0.000108527 0.000069037 0.000094043 -0.000040037 -0.000014438 0.000023230 0.000009250 -0.000011601 -0.000002317 -0.000018438 0.000010454 -0.000010266 -0.000002716 0.000033040 -0.000018144 -0.000005550 0.000009398 -0.000018435 0.000011965 0.000001456 0.000011334 0.000011033 0.000018640 -0.000006506 -0.000008222 0.000018301 0.000004321 0.000011902 0.000013140 -0.000010500 -0.000004309 -0.000001546 -0.000015461 0.000001616 0.000003333 0.000003342 0.000008362 0.000001068 0.000046421 -0.000010104 0.000007585 -0.000023011 0.000019317 -0.000045324 -0.000036753 0.000008977 0.000018747 0.000004234 -0.000003604 163.5374 AuxInfo=1/0/N:7,8,11,5,6,4,9,10,1,3,2/E:(1,2)/CRV:8.3,10.1/rA:26ClOO1CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s4;s1;s2s3s9;s9;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000143872 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H15ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 163.5374 0 1 AuxInfo=1/0/N:7,8,11,5,6,4,9,10,1,3,2/E:(1,2)/CRV:8.3,10.1/rA:26ClOO1CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s4;s1;s2s3s9;s9;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28307.inp" -scrdir="/scratch/" chk=000143872-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 000143872 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 1 1 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 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 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| 0.000208 0.000063 0.090088 0.033020 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.807244e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 704.6547708011 148 336 148 48 48 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 0 163.5374 AuxInfo=1/0/N:7,8,11,5,6,4,9,10,1,3,2/E:(1,2)/CRV:8.3,10.1/rA:26ClOO1CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s4;s1;s2s3s9;s9;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.408193 0.000000 3.481584 2.334783 0.000000 6.953266 3.856983 5.300242 0.000000 5.564352 2.425417 4.259907 1.557162 0.000000 4.649845 1.500053 2.771288 2.589218 1.529662 0.000000 7.124046 4.480136 5.585262 1.548901 2.581210 3.154566 0.000000 7.770897 4.477496 5.487283 1.549021 2.582093 3.129312 2.554036 0.000000 1.915970 2.392395 2.474185 6.248792 4.799141 3.789409 6.767733 6.776479 0.000000 2.759162 1.388687 1.251238 5.022429 3.718510 2.451548 5.479230 5.443890 1.527430 0.000000 2.810872 3.687041 2.950598 7.471556 6.083124 4.948302 8.022984 7.781881 1.523252 2.548921 0.000000 7.606551 4.568844 6.261042 1.109971 2.143448 3.497599 2.158247 2.158551 6.936213 5.843763 8.214428 0.000000 5.860350 2.629536 4.605380 2.188638 1.107317 2.154257 3.526548 2.821519 4.834147 3.934263 6.034956 2.442685 0.000000 5.240825 2.614747 4.656270 2.188777 1.107090 2.153863 2.799649 3.528827 4.809244 3.944471 6.232168 2.460647 1.780048 0.000000 5.259910 2.118728 2.661464 2.909935 2.210428 1.104208 3.608501 2.862082 4.107980 2.683722 4.996272 3.880113 2.531698 3.100853 0.000000 4.571639 2.115119 2.757170 2.898910 2.209458 1.104351 2.880256 3.551988 4.095618 2.713114 5.249843 3.883516 3.101160 2.538346 1.792147 0.000000 8.219995 5.554903 6.576725 2.197272 3.537011 4.186328 1.105609 2.809598 7.857531 6.542227 9.087031 2.480490 4.358240 3.781757 4.499169 3.921888 0.000000 6.778868 4.295395 4.945252 2.210350 2.917064 2.917127 1.106305 2.818672 6.443253 5.058223 7.595403 3.096699 3.928736 3.257123 3.244086 2.358638 1.781246 0.000000 6.807570 4.535531 5.825097 2.206630 2.797210 3.453915 1.106017 3.524154 6.715008 5.573134 8.073843 2.530004 3.791415 2.560972 4.171572 3.075711 1.787923 1.788833 0.000000 7.490374 4.310958 4.847089 2.210575 2.930211 2.904296 2.807077 1.106412 6.472363 5.037154 7.353244 3.096363 3.307616 3.928628 2.375571 3.172263 3.151419 2.618810 3.830250 0.000000 8.804632 5.555269 6.501504 2.197218 3.536049 4.172538 2.821397 1.105437 7.868393 6.517627 8.873770 2.471224 3.788668 4.359678 3.918362 4.460952 2.625311 3.187831 3.835918 1.780994 0.000000 7.910077 4.511270 5.639016 2.207054 2.788322 3.395188 3.524312 1.106296 6.708412 5.490801 7.634582 2.540303 2.577069 3.798223 2.995285 4.090876 3.833368 3.832931 4.383976 1.789599 1.787640 0.000000 2.418842 2.437458 3.319637 6.156001 4.624568 3.931721 6.844409 6.759566 1.099167 2.170248 2.210669 6.692793 4.468509 4.549948 4.335483 4.438056 7.929499 6.694297 6.744403 6.625837 7.854316 6.576095 0.000000 2.954203 4.517246 4.003943 8.357530 6.908272 5.878329 8.915605 8.752464 2.171274 3.498547 1.101917 9.035244 6.812787 6.943148 6.013583 6.178655 9.997620 8.536535 8.880737 8.381834 9.851800 8.574899 2.556429 0.000000 3.806737 3.852036 3.169326 7.442173 6.098648 5.011153 8.159744 7.565063 2.162598 2.847503 1.106926 8.168370 5.894924 6.406032 4.858796 5.485704 9.186179 7.763312 8.334829 7.138608 8.652035 7.284899 2.563754 1.793506 0.000000 3.029537 4.093960 2.704832 7.746613 6.466447 5.162886 8.136836 7.994856 2.170222 2.759526 1.101752 8.588796 6.563828 6.660131 5.137827 5.274502 9.177266 7.571409 8.222271 7.432779 9.055570 7.955259 3.113559 1.799250 1.787469 0.000000 C8H15ClO2 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 0 163.5374 AuxInfo=1/0/N:7,8,11,5,6,4,9,10,1,3,2/E:(1,2)/CRV:8.3,10.1/rA:26ClOO1CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s4;s1;s2s3s9;s9;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9827396 0.3333035 0.3117377 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= 5050 NPrTT= 24585 LenC2= 4574 LenP2D= 15071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.23D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 144 144 144 144 144 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -923.372684829735 -923.314823000147 0.057861829588 -923.528771104341 -0.213948104194 -923.320164500704 0.208606603637 -923.659779227519 -0.339614726815 -923.679215745074 -0.019436517555 -923.679904955515 -0.000689210441 -923.679992738153 -0.000087782638 -923.680007474156 -0.000014736002 -923.680088704296 -0.000081230140 -923.680088568020 0.000000136276 -923.680088951996 -0.000000383976 -923.680088982908 -0.000000030912 -923.680089007091 -0.000000024184 -923.680089008585 -0.000000001493 -923.680089008594 -0.000000000009 -923.680089008588 0.000000000006 -923.680089009 17 9.200493805032e+02 -3.583940596940e+03 1.035556356627e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 939524096 MDV= 878645908 LenX= 878645908 LenY= 878623563 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= 11026 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453447. 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= 11026 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= 5.93D-15 1.23D-09 XBig12= 1.09D+02 3.77D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.93D-15 1.23D-09 XBig12= 3.31D+01 1.39D+00. 78 vectors produced by pass 2 Test12= 5.93D-15 1.23D-09 XBig12= 1.13D-01 4.31D-02. 78 vectors produced by pass 3 Test12= 5.93D-15 1.23D-09 XBig12= 4.68D-05 6.90D-04. 37 vectors produced by pass 4 Test12= 5.93D-15 1.23D-09 XBig12= 2.69D-09 6.77D-06. 3 vectors produced by pass 5 Test12= 5.93D-15 1.23D-09 XBig12= 1.69D-13 3.91D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 352 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.741 -1.626 99.462 -1.050 0.497 85.378 161.001 -8.278 169.826 -8.024 -8.568 157.943 (Enter /mnt/data/applications/G09/g09/l716.exe) PT812.100S 2017-07-19T07:19:40.000+02:00 -100.69125 -18.81577 -18.77135 -10.03950 -9.98092 -9.95792 -9.91332 -9.90564 -9.90286 -9.88818 -9.88738 -9.16976 -6.99581 -6.98194 -6.98154 -1.01772 -0.94056 -0.78313 -0.74385 -0.69387 -0.67743 -0.61909 -0.61323 -0.57139 -0.50883 -0.49979 -0.46883 -0.44549 -0.42115 -0.41530 -0.40303 -0.39229 -0.38536 -0.37259 -0.36256 -0.35168 -0.34184 -0.33761 -0.32643 -0.31531 -0.31392 -0.29317 -0.29036 -0.28253 -0.26677 -0.26334 -0.25455 -0.23479 -0.08655 -0.00062 0.03852 0.07601 0.09266 0.09962 0.10057 0.11458 0.12204 0.13092 0.13272 0.14093 0.14807 0.15842 0.16484 0.16643 0.16844 0.17746 0.18485 0.18902 0.19056 0.20088 0.21113 0.22135 0.24047 0.24233 0.25124 0.26665 0.27724 0.27950 0.28735 0.30291 0.31813 0.32876 0.33538 0.34580 0.34730 0.36548 0.37205 0.40485 0.42317 0.43361 0.44039 0.44341 0.46895 0.47878 0.49263 0.50601 0.52233 0.53904 0.61837 0.62888 0.68381 0.69425 0.71971 0.74145 0.78625 0.81139 0.83674 0.86109 0.88979 0.92112 0.93902 0.94044 0.94457 0.98497 1.01256 1.03782 1.05074 1.05246 1.06598 1.08216 1.09858 1.10048 1.11263 1.12568 1.18204 1.19111 1.20001 1.26713 1.28566 1.31183 1.36330 1.64660 1.72319 5.90399 5.90985 5.93072 8.67788 22.36927 22.47095 22.53845 22.55087 22.61209 22.62158 22.64121 22.66012 41.49830 41.52976 217.55002 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 H H H H H H H H H H H H H H H -0.051436 -0.253970 -0.224989 -0.036502 -0.410814 -0.296442 -0.707368 -0.710738 -0.465270 0.354057 -0.630590 0.208790 0.213970 0.219577 0.242873 0.244487 0.216082 0.209957 0.217545 0.211620 0.216769 0.215317 0.295735 0.241564 0.218768 0.261009 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O O C C C C C C C C -0.051436 -0.253970 -0.224989 0.172288 0.022733 0.190917 -0.063784 -0.067032 -0.169535 0.354057 0.090751 0.00000 8.26024255e-01 -4.13101248e-01 -8.05480609e-01 1.24741493e+02 -1.62595593e+00 9.94615676e+01 -1.04972978e+00 4.96840758e-01 8.53780211e+01 -15.1956 -6.0681 0.0006 0.0015 0.0026 7.7717 15.9997 29.2477 52.1781 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 10.3133 29.2213 52.1158 79.8972 101.4893 125.3152 171.3133 218.5947 229.9748 236.7912 245.3963 261.7725 304.6020 305.4760 356.6437 367.1391 436.6392 541.8355 584.6975 651.7828 720.5775 775.6126 782.6174 847.2753 906.9962 912.0313 950.6978 965.9590 984.8222 991.7485 1021.8927 1069.1750 1103.7379 1133.0013 1140.7780 1148.4832 1193.4535 1208.9694 1222.4330 1279.6617 1285.7222 1324.1842 1332.5662 1340.6012 1378.9285 1380.0637 1397.3074 1397.7833 1460.5071 1463.9355 1465.4940 1466.3454 1477.5146 1481.9432 1486.1326 1490.4279 1637.4616 2968.5479 2969.8732 2973.4709 2992.5087 2994.3540 3014.7174 3043.0262 3061.8032 3068.1016 3070.2731 3073.4693 3086.6246 3089.6861 3105.2984 3129.0990 3.2001 5.1008 5.4926 3.9724 1.9875 4.6494 3.7463 1.1314 1.9527 1.1622 1.5316 2.4407 5.2405 3.4984 2.0861 2.3110 3.9443 3.2019 4.1743 4.5566 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