Gaussian 09 GINC-KIMIK2068 CBGUSER 000226571 EM64L-G09RevD.01 9-Jan-2018 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 239.59359999999987 0 1 AuxInfo=1/0/N:16,17,7,8,12,13,15,10,6,11,14,9,1,5,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:28ClOO1NN2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s4;s6;s6;s3s4;s5;s2;s7s11;s8s11;s1s9;s10s14;s10;s2;s7;s8;s12;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17690.inp" -scrdir="/scratch/" chk=000226571.chk nprocshared=4 mem=3800MB #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 000226571 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R29 1 2 2 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 11 12 13 14 15 16 16 16 17 17 17 14 11 17 9 5 6 9 10 7 8 12 18 13 19 14 15 16 12 13 20 21 15 22 23 24 25 26 27 28 1.7241 1.3609 1.4269 1.2306 1.3723 1.4432 1.401 1.2912 1.3948 1.3949 1.3949 1.0854 1.3949 1.0867 1.4893 1.4668 1.508 1.395 1.3948 1.0848 1.0866 1.3295 1.0822 1.093 1.094 1.094 1.0953 1.095 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 6 4 4 4 7 6 6 12 6 6 13 3 3 4 5 5 15 2 2 12 7 7 11 8 8 11 1 1 9 10 10 14 10 10 10 23 23 24 2 2 2 26 26 27 2 4 4 4 5 6 6 6 7 7 7 8 8 8 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 17 17 17 17 17 17 17 6 9 9 10 7 8 8 12 18 18 13 19 19 4 14 14 15 16 16 12 13 13 11 20 20 11 21 21 9 15 15 14 22 22 23 24 25 24 25 25 26 27 28 27 28 28 117.0766 113.1588 122.1441 124.6891 119.2416 119.993 120.0021 120.0049 119.9937 122.1224 117.843 119.9971 121.8825 118.1137 125.9833 117.9898 116.0169 124.9951 117.5969 117.407 120.0004 120.004 119.9956 120.0053 116.1833 123.8096 120.0035 119.6927 120.3034 117.9192 120.5467 121.533 115.9087 120.3814 123.7097 111.716 109.2615 109.2039 108.7758 108.8575 108.9839 111.5637 107.1635 111.5435 106.9675 112.2782 106.9692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 11 11 11 6 9 5 5 9 9 5 5 6 6 4 4 4 4 8 8 4 4 7 7 6 6 18 18 6 6 19 19 3 3 4 4 5 5 16 16 5 5 5 15 15 15 2 2 13 13 2 2 12 12 1 1 9 9 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 11 11 17 17 17 5 5 6 6 6 6 9 9 9 9 10 10 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 12 12 12 12 13 13 13 13 15 15 15 15 12 13 26 27 28 10 10 7 8 7 8 3 14 3 14 15 16 12 18 12 18 13 19 13 19 11 20 11 20 11 21 11 21 1 15 1 15 14 22 14 22 23 24 25 23 24 25 7 20 7 20 8 21 8 21 10 22 10 22 0.0042 -179.9223 63.0979 179.872 -63.3627 -177.9812 3.0016 151.0073 -28.9921 -30.0048 149.9958 174.0822 -4.7401 -4.8189 176.3589 0.5847 -179.8104 -179.9995 -2.3773 0.0 177.6221 -179.9881 -0.949 0.0125 179.0515 -0.0106 179.5061 -177.7332 1.7835 -0.0143 179.7727 -179.0892 0.6978 3.8963 -175.7311 -177.183 3.1896 -2.0083 178.1787 178.3862 -1.4268 178.0946 57.6856 -61.4325 -2.27 -122.679 118.2029 -179.9178 0.6043 0.0087 -179.4692 179.9302 0.1445 0.0037 -179.782 -179.6619 0.1442 -0.0442 179.7619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 168 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= 8256 NPrTT= 42005 LenC2= 7204 LenP2D= 23611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.74D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00550 0.00885 0.01308 0.01591 0.01687 0.01833 0.01961 0.02045 0.02132 0.02145 0.02154 0.02158 0.02162 0.02183 0.02200 0.02247 0.02311 0.02485 0.02955 0.04374 0.07004 0.07173 0.10076 0.10713 0.13068 0.14381 0.14898 0.15929 0.15982 0.16009 0.16027 0.16079 0.16180 0.16199 0.16836 0.19548 0.21759 0.22412 0.22867 0.23488 0.23846 0.24544 0.24814 0.25006 0.25589 0.28145 0.29230 0.31097 0.31996 0.33743 0.33922 0.34203 0.34299 0.34384 0.34547 0.34719 0.35110 0.35217 0.35333 0.35412 0.35624 0.35972 0.39014 0.41121 0.41995 0.42812 0.43790 0.45695 0.46365 0.46643 0.49115 0.52415 0.57541 0.62923 0.79099 0.84348 2.32376 RFO step: Lambda=-1.87747284D-07. 1 2 0.00106391 0.00000099 0.00000087 0.00000013 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 R29 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 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 3.39766 2.64517 2.77101 2.39169 2.62722 2.75708 2.74171 2.52854 2.68189 2.69395 2.66818 2.05764 2.64572 2.05972 2.77659 2.71908 2.85780 2.67177 2.68129 2.06708 2.06742 2.60234 2.06619 2.08950 2.08039 2.08920 2.09210 2.07800 2.09211 2.04969 1.97302 2.16634 2.14383 2.08454 2.14353 2.06549 2.07416 2.10067 2.09350 2.08902 2.10566 2.07888 2.09865 2.15652 2.16056 1.96611 2.13604 2.03405 2.11309 2.18352 2.01634 2.08332 2.10129 2.06469 2.11721 2.10127 2.10949 2.07243 2.02299 2.10691 2.15328 2.06006 2.09951 2.12362 1.93795 1.91869 1.93875 1.89472 1.87629 1.89609 1.94078 1.83467 1.94117 1.91605 1.91373 1.91606 0.00118 -3.13997 1.07115 -3.13967 -1.06709 3.13807 -0.00195 3.13594 -0.00588 -0.00720 3.13417 -3.13957 0.00222 0.00374 -3.13765 0.00043 -3.14080 3.14098 -0.00049 -0.00038 3.14133 3.14158 0.00014 -0.00023 3.14152 0.00082 -3.14059 -3.14089 0.00088 0.00040 3.14122 -3.14134 -0.00053 -0.00030 3.14064 3.14109 -0.00115 0.00057 -3.14134 -3.14140 -0.00012 2.08473 -0.01222 -2.11141 -1.05651 3.12972 1.03053 3.14140 -0.00037 -0.00065 3.14077 3.14121 0.00038 0.00003 -3.14080 3.14078 -0.00049 -0.00013 -3.14141 -0.00003 0.00007 0.00000 -0.00001 0.00003 -0.00009 -0.00014 0.00001 -0.00001 -0.00011 0.00002 -0.00003 0.00003 0.00003 -0.00002 0.00000 -0.00007 0.00006 -0.00001 -0.00003 -0.00001 -0.00009 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00013 -0.00018 0.00009 0.00009 -0.00011 0.00009 -0.00017 0.00007 -0.00005 0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00004 -0.00003 -0.00001 0.00002 0.00001 -0.00003 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00004 -0.00004 -0.00005 0.00002 0.00000 0.00002 0.00001 0.00005 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 0.00004 0.00004 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00008 -0.00004 -0.00011 -0.00003 0.00005 0.00004 0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00005 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00005 0.00007 0.00000 0.00001 -0.00001 0.00001 -0.00005 0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00004 -0.00002 0.00005 0.00001 0.00003 -0.00006 0.00001 -0.00004 0.00005 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00011 -0.00006 0.00009 0.00010 0.00010 0.00016 -0.00012 -0.00017 -0.00027 0.00010 0.00000 0.00019 -0.00002 -0.00011 -0.00032 0.00013 0.00012 0.00006 0.00017 0.00015 0.00027 -0.00001 0.00004 -0.00010 -0.00005 -0.00009 0.00000 -0.00020 -0.00012 -0.00001 -0.00001 -0.00007 -0.00006 -0.00008 -0.00005 0.00013 0.00016 0.00000 -0.00008 0.00001 -0.00006 -0.00041 -0.00045 -0.00050 -0.00043 -0.00046 -0.00051 0.00002 -0.00007 -0.00003 -0.00012 0.00003 0.00003 0.00008 0.00007 -0.00012 -0.00004 -0.00016 -0.00008 -0.00009 0.00002 -0.00006 -0.00014 -0.00012 -0.00002 0.00003 0.00004 -0.00008 -0.00015 0.00008 -0.00001 0.00010 0.00003 0.00006 0.00001 -0.00010 0.00008 -0.00002 -0.00003 -0.00001 -0.00008 0.00002 0.00005 -0.00002 0.00006 -0.00002 0.00002 -0.00002 0.00018 -0.00012 0.00015 -0.00003 -0.00004 0.00006 -0.00021 0.00016 -0.00008 0.00011 -0.00002 -0.00006 0.00003 0.00003 0.00001 0.00010 -0.00012 -0.00007 0.00012 -0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00006 -0.00004 -0.00001 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00009 -0.00003 -0.00006 0.00033 -0.00029 -0.00016 0.00019 -0.00009 0.00004 0.00001 0.00006 0.00001 -0.00003 0.00000 -0.00005 0.00046 0.00043 -0.00072 -0.00071 -0.00073 0.00065 0.00029 0.00063 0.00083 0.00099 0.00119 -0.00020 -0.00039 -0.00059 -0.00078 -0.00009 0.00026 -0.00009 -0.00014 -0.00029 -0.00033 0.00009 -0.00005 0.00028 0.00014 0.00008 0.00006 0.00013 0.00011 -0.00006 0.00008 0.00008 0.00022 0.00006 0.00014 0.00025 0.00033 0.00004 -0.00005 -0.00033 -0.00041 -0.00261 -0.00286 -0.00261 -0.00226 -0.00252 -0.00227 0.00011 0.00013 0.00014 0.00016 -0.00012 -0.00026 -0.00015 -0.00029 -0.00009 -0.00001 -0.00017 -0.00008 -0.00011 0.00001 -0.00006 -0.00010 -0.00004 -0.00006 -0.00008 0.00002 -0.00003 -0.00011 0.00012 -0.00003 0.00010 0.00002 0.00007 0.00005 -0.00010 0.00007 0.00000 -0.00002 0.00000 -0.00006 0.00001 0.00005 -0.00001 0.00006 -0.00002 0.00003 -0.00003 0.00013 -0.00011 0.00012 -0.00001 -0.00003 0.00007 -0.00022 0.00015 -0.00010 0.00006 0.00004 -0.00005 0.00003 0.00002 0.00002 0.00006 -0.00008 -0.00006 0.00013 -0.00006 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00005 -0.00005 0.00000 0.00034 -0.00026 -0.00022 0.00020 -0.00013 0.00009 0.00001 0.00008 -0.00002 -0.00003 0.00001 -0.00005 0.00035 0.00036 -0.00062 -0.00061 -0.00063 0.00080 0.00017 0.00046 0.00056 0.00108 0.00119 -0.00001 -0.00041 -0.00071 -0.00110 0.00004 0.00038 -0.00003 0.00003 -0.00013 -0.00007 0.00007 -0.00001 0.00017 0.00009 0.00000 0.00006 -0.00007 -0.00001 -0.00007 0.00008 0.00001 0.00016 -0.00002 0.00009 0.00038 0.00049 0.00004 -0.00012 -0.00031 -0.00047 -0.00302 -0.00331 -0.00311 -0.00269 -0.00298 -0.00278 0.00013 0.00006 0.00011 0.00004 -0.00009 -0.00023 -0.00007 -0.00021 -0.00021 -0.00005 -0.00033 -0.00016 3.39755 2.64518 2.77095 2.39159 2.62718 2.75702 2.74163 2.52855 2.68186 2.69384 2.66829 2.05761 2.64581 2.05974 2.77666 2.71913 2.85770 2.67184 2.68129 2.06706 2.06741 2.60228 2.06621 2.08955 2.08039 2.08926 2.09208 2.07804 2.09209 2.04983 1.97291 2.16646 2.14382 2.08451 2.14360 2.06528 2.07431 2.10057 2.09355 2.08906 2.10561 2.07891 2.09866 2.15654 2.16061 1.96603 2.13598 2.03418 2.11303 2.18350 2.01635 2.08333 2.10128 2.06472 2.11718 2.10127 2.10947 2.07245 2.02301 2.10689 2.15328 2.06011 2.09946 2.12361 1.93829 1.91843 1.93853 1.89492 1.87615 1.89618 1.94079 1.83475 1.94115 1.91602 1.91373 1.91601 0.00153 -3.13961 1.07053 -3.14028 -1.06772 3.13887 -0.00178 3.13641 -0.00531 -0.00611 3.13535 -3.13958 0.00181 0.00304 -3.13876 0.00047 -3.14043 3.14095 -0.00046 -0.00052 3.14126 -3.14153 0.00014 -0.00006 -3.14158 0.00082 -3.14053 -3.14096 0.00087 0.00033 3.14130 -3.14133 -0.00037 -0.00032 3.14073 3.14147 -0.00066 0.00061 -3.14146 3.14148 -0.00060 2.08171 -0.01554 -2.11452 -1.05920 3.12674 1.02775 3.14153 -0.00031 -0.00054 3.14081 3.14112 0.00015 -0.00004 -3.14101 3.14057 -0.00054 -0.00046 -3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000040 0.004255 0.001064 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.697493e-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 R26 R27 R28 R29 1 2 2 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 11 12 13 14 15 16 16 16 17 17 17 14 11 17 9 5 6 9 10 7 8 12 18 13 19 14 15 16 12 13 20 21 15 22 23 24 25 26 27 28 1.798 1.3998 1.4664 1.2656 1.3903 1.459 1.4508 1.338 1.4192 1.4256 1.4119 1.0889 1.4001 1.09 1.4693 1.4389 1.5123 1.4138 1.4189 1.0939 1.094 1.3771 1.0934 1.1057 1.1009 1.1056 1.1071 1.0996 1.1071 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 11 5 5 6 4 4 4 7 6 6 12 6 6 13 3 3 4 5 5 15 2 2 12 7 7 11 8 8 11 1 1 9 10 10 14 10 10 10 23 23 24 2 2 2 26 26 27 2 4 4 4 5 6 6 6 7 7 7 8 8 8 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 17 17 17 17 17 17 17 6 9 9 10 7 8 8 12 18 18 13 19 19 4 14 14 15 16 16 12 13 13 11 20 20 11 21 21 9 15 15 14 22 22 23 24 25 24 25 25 26 27 28 27 28 28 117.4389 113.0455 124.1223 122.8322 119.4351 122.8152 118.344 118.8408 120.3594 119.9487 119.6919 120.6455 119.111 120.2435 123.5594 123.7908 112.6497 122.3861 116.5426 121.0713 125.1066 115.5279 119.3655 120.3948 118.2979 121.3073 120.394 120.8646 118.7413 115.9088 120.7172 123.374 118.0326 120.2931 121.6743 111.0364 109.9327 111.0822 108.5595 107.5033 108.6382 111.1983 105.1188 111.2208 109.7817 109.6484 109.7824 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 11 11 11 6 9 5 5 9 9 5 5 6 6 4 4 4 4 8 8 4 4 7 7 6 6 18 18 6 6 19 19 3 3 4 4 5 5 16 16 5 5 5 15 15 15 2 2 13 13 2 2 12 12 1 1 9 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 11 11 17 17 17 5 5 6 6 6 6 9 9 9 9 10 10 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 12 12 12 12 13 13 13 13 15 15 15 12 13 26 27 28 10 10 7 8 7 8 3 14 3 14 15 16 12 18 12 18 13 19 13 19 11 20 11 20 11 21 11 21 1 15 1 15 14 22 14 22 23 24 25 23 24 25 7 20 7 20 8 21 8 21 10 22 10 0.0674 -179.9073 61.3724 -179.89 -61.1399 179.7982 -0.1117 179.6764 -0.3367 -0.4123 179.5745 -179.8841 0.1272 0.2145 -179.7742 0.0247 -179.9548 179.9648 -0.0282 -0.022 179.985 -180.0005 0.0082 -0.0131 -180.0044 0.0472 -179.9427 -179.9598 0.0503 0.0231 179.9787 -179.9857 -0.0301 -0.0174 179.9455 179.9713 -0.0658 0.0326 -179.9854 180.0111 -0.0069 119.4464 -0.7003 -120.975 -60.5333 179.3199 59.0453 179.9892 -0.0212 -0.037 179.9526 179.9782 0.0217 0.0019 -179.9546 179.9536 -0.0281 -0.0076 -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 0 239.59359999999987 AuxInfo=1/0/N:16,17,7,8,12,13,15,10,6,11,14,9,1,5,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:28ClOO1NN2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s4;s6;s6;s3s4;s5;s2;s7s11;s8s11;s1s9;s10s14;s10;s2;s7;s8;s12;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.182397 0.000000 2.908443 6.417575 0.000000 4.026422 5.593865 2.345834 0.000000 4.515451 6.262225 3.576265 1.372333 0.000000 5.271982 4.150658 2.952970 1.443207 2.350315 0.000000 5.594799 3.658533 2.914031 2.457830 3.591814 1.394813 0.000000 6.432964 3.658412 4.238141 2.458041 2.751288 1.394927 2.416045 0.000000 2.755940 6.493999 1.230555 1.400998 2.427339 2.519345 3.001141 3.718702 0.000000 3.995871 7.547888 3.977739 2.298149 1.291152 3.553327 4.694254 4.027236 2.749769 0.000000 7.873342 1.360927 5.171729 4.232939 4.936654 2.789731 2.416126 2.415950 5.160468 6.215508 0.000000 6.956972 2.386734 4.183875 3.736034 4.724809 2.415856 1.394866 2.789680 4.375867 5.919342 1.394961 0.000000 7.647223 2.386628 5.193683 3.736216 4.122275 2.415992 2.789806 1.394861 4.895908 5.405752 1.394789 2.415941 0.000000 1.724084 7.916344 2.335096 2.451825 2.791923 3.826103 4.439914 4.879301 1.489348 2.371354 6.566951 5.827125 6.168472 0.000000 2.658930 8.385275 3.542629 2.802800 2.447658 4.240168 5.130985 5.031784 2.461054 1.466840 7.025410 6.481913 6.403710 1.329483 0.000000 5.200293 8.448567 5.484633 3.673829 2.396926 4.736925 5.965860 4.881705 4.257467 1.508043 7.178570 7.080778 6.195039 3.733786 2.542098 0.000000 9.622291 1.426890 6.783330 6.371245 7.212783 4.965385 4.103248 4.793215 7.069100 8.467711 2.378227 2.708629 3.670839 8.530022 9.152281 9.484509 0.000000 5.036565 4.514556 2.398578 2.714000 3.968486 2.175696 1.085415 3.413150 2.766559 4.875250 3.384417 2.130262 3.874195 4.140540 5.021073 6.250618 4.696232 0.000000 6.579108 4.518527 4.752133 2.710434 2.494900 2.174444 3.413114 1.086748 4.026338 3.656445 3.387636 3.875928 2.134309 4.939809 4.834960 4.251868 5.753998 4.333818 0.000000 7.376939 2.693383 4.582527 4.568490 5.647304 3.371635 2.111349 3.872732 4.989198 6.784512 2.192436 1.084804 3.423007 6.434031 7.210990 8.002581 2.408149 2.380703 4.959334 0.000000 8.556874 2.634595 6.193117 4.607235 4.771035 3.398606 3.876368 2.151235 5.828765 6.015319 2.157664 3.402683 1.086577 7.025271 7.133080 6.604487 4.052093 4.960743 2.445267 4.333680 0.000000 2.866573 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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 -100.72061 -18.79724 -18.74038 -14.09767 -14.04652 -10.01659 -9.98054 -9.96664 -9.96420 -9.95117 -9.94908 -9.93800 -9.91077 -9.90861 -9.90596 -9.90452 -9.90415 -9.20104 -7.02674 -7.01329 -7.01175 -0.99974 -0.99777 -0.95559 -0.84019 -0.82003 -0.78349 -0.73437 -0.70749 -0.69218 -0.67502 -0.64899 -0.61350 -0.58721 -0.55664 -0.54991 -0.51105 -0.49961 -0.48297 -0.45138 -0.44992 -0.43117 -0.42977 -0.41002 -0.40618 -0.39193 -0.38868 -0.38264 -0.37122 -0.36727 -0.35906 -0.35487 -0.35386 -0.34226 -0.32700 -0.32231 -0.29513 -0.28144 -0.28065 -0.26434 -0.25971 -0.23416 -0.22347 -0.20958 -0.18905 -0.09687 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97471 1.00940 1.09579 0.91816 1.79650 1.79002 1.80178 0.22725 0.22769 0.22745 0.85090 0.76880 0.91038 0.78395 0.65509 0.94096 1.13221 0.85947 0.93960 0.88019 1.02973 1.16321 1.28077 0.19356 0.31394 0.43988 1.13246 0.85921 0.97118 0.84817 1.29873 1.07269 1.03223 0.40521 0.23332 0.36920 1.15924 0.83089 0.83204 0.74756 0.98671 0.93730 1.13881 0.17917 0.05822 0.42133 1.15980 0.83012 0.89664 0.76087 1.04672 0.96917 0.89589 0.03301 0.09427 0.26550 1.17429 0.81407 0.76261 0.27879 0.78540 0.95359 0.87253 -0.13541 -0.13684 0.12755 1.17433 0.81397 0.75245 0.55195 0.93239 0.92125 0.78412 0.07647 0.14822 0.21491 1.17433 0.81405 0.75388 0.53187 0.93277 0.91640 0.78845 0.06376 0.16109 0.22149 1.17435 0.81405 0.78540 0.15025 0.89918 0.85595 0.80006 0.01754 0.10367 0.15454 1.17432 0.81411 0.76749 0.36075 0.87795 0.92747 0.78957 0.00843 0.00084 0.20725 1.17439 0.81398 0.78044 0.26067 0.77868 0.95016 0.84070 -0.02900 -0.06780 0.14328 1.17426 0.81406 0.74667 0.52588 0.93162 0.90895 0.82594 0.05453 0.14432 0.25988 1.17429 0.81409 0.74778 0.53514 0.92462 0.91103 0.81684 0.04629 0.15014 0.22941 1.17439 0.81382 0.75278 0.64861 0.89734 0.87608 0.82427 0.06696 -0.03888 0.24872 1.17435 0.81394 0.75606 0.49514 0.95302 0.91350 0.77411 0.18165 -0.01576 0.20975 1.17416 0.81430 0.72849 0.70224 0.92738 0.88102 0.94300 0.19889 0.14857 0.22734 1.17427 0.81430 0.74873 0.68068 0.91357 0.81128 0.94377 0.20085 0.10956 0.16845 0.51371 0.20753 0.51407 0.21356 0.51900 0.22513 0.51469 0.22994 0.51444 0.21059 0.51464 0.26084 0.51004 0.24235 0.51003 0.23896 0.51625 0.25594 0.51620 0.23190 0.51649 0.25891 -0.1288 2.3305 -1.3932 2.7182 -82.1238 -107.6848 -105.8460 18.1231 2.2040 5.1719 16.4277 -9.1333 -7.2945 18.1231 2.2040 5.1719 -95.9428 70.4839 1.2010 -37.1147 -5.3339 -24.3304 -24.3903 13.8985 -2.1361 -7.6364 -5349.4574 -1492.5126 -185.6513 460.4235 72.9166 158.4183 24.9534 -8.8522 -4.9784 -1199.9188 -1059.7297 -269.6885 15.9086 -17.5992 43.2704 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 0 239.59359999999987 AuxInfo=1/0/N:16,17,7,8,12,13,15,10,6,11,14,9,1,5,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:28ClOO1NN2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s4;s6;s6;s3s4;s5;s2;s7s11;s8s11;s1s9;s10s14;s10;s2;s7;s8;s12;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.380007 0.000000 3.012348 6.539743 0.000000 4.081136 5.697446 2.395189 0.000000 4.601889 6.311999 3.667657 1.390266 0.000000 5.328224 4.241030 2.946507 1.458983 2.376874 0.000000 5.653135 3.766641 2.774200 2.527245 3.714392 1.419194 0.000000 6.550269 3.682389 4.363127 2.477057 2.680154 1.425575 2.449130 0.000000 2.774912 6.650431 1.265629 1.450849 2.510138 2.555177 3.014839 3.828829 0.000000 4.093874 7.648889 4.127336 2.356180 1.338045 3.626068 4.867877 4.013514 2.861925 0.000000 8.003182 1.399765 5.216606 4.302744 4.982892 2.844575 2.452049 2.446113 5.260245 6.312835 0.000000 7.047871 2.496914 4.112008 3.810811 4.828320 2.456262 1.411938 2.820648 4.426211 6.078297 1.413840 0.000000 7.775884 2.384191 5.306971 3.769969 4.079083 2.455017 2.824067 1.400052 5.007465 5.409954 1.418876 2.445325 0.000000 1.797966 8.020894 2.414367 2.430162 2.804070 3.814380 4.466990 4.897569 1.469309 2.414382 6.621972 5.874067 6.198215 0.000000 2.767406 8.465086 3.665705 2.791971 2.433757 4.245155 5.222982 5.001578 2.506271 1.438876 7.078789 6.573207 6.389243 1.377097 0.000000 5.336087 8.479512 5.638506 3.721107 2.426071 4.792050 6.140000 4.802758 4.373494 1.512283 7.231680 7.228225 6.125675 3.810719 2.569715 0.000000 9.928176 1.466353 6.958163 6.586704 7.399975 5.145878 4.303634 4.894381 7.315707 8.717686 2.449729 2.892187 3.726261 8.755673 9.377818 9.679327 0.000000 5.028017 4.658036 2.021356 2.767921 4.123804 2.177756 1.088856 3.439572 2.686869 5.086098 3.435100 2.168463 3.912911 4.140736 5.136310 6.488555 4.952179 0.000000 6.668360 4.548183 4.906007 2.669218 2.276638 2.175349 3.433919 1.089956 4.119042 3.503581 3.435361 3.910590 2.164571 4.911158 4.710314 4.001683 5.854520 4.338072 0.000000 7.497721 2.795181 4.488328 4.681668 5.807098 3.434650 2.157405 3.914251 5.057186 7.008777 2.191507 1.093853 3.447560 6.526456 7.367732 8.226569 2.596633 2.469896 5.004134 0.000000 8.715377 2.566230 6.359403 4.650450 4.707847 3.451780 3.917975 2.174535 5.971130 5.991445 2.168632 3.429687 1.094029 7.071864 7.109895 6.478465 4.029185 5.006784 2.510288 4.346279 0.000000 2.934825 9.548118 4.571224 3.884783 3.410257 5.336039 6.307118 6.043742 3.502820 2.202954 8.165211 7.664118 7.439150 2.161742 1.093382 2.793069 10.471050 6.173850 5.668641 8.445600 8.117295 0.000000 5.538844 9.165691 6.138362 4.373861 3.161988 5.479809 6.796179 5.517793 4.892003 2.170273 7.923504 7.901347 6.825527 4.177199 2.892175 1.105717 10.358586 7.097632 4.722656 8.883911 7.161064 2.858734 0.000000 6.217249 7.944855 6.070581 3.880996 2.490835 4.660670 6.070667 4.348114 4.836970 2.152704 6.789887 6.995637 5.561256 4.567067 3.472581 1.100897 9.231262 6.592908 3.396802 8.047272 5.755962 3.853507 1.791501 0.000000 5.527973 9.187536 6.139279 4.381639 3.171345 5.493460 6.807108 5.539065 4.893042 2.170724 7.943360 7.916049 6.848608 4.171355 2.882928 1.105555 10.378415 7.103493 4.747648 8.896980 7.187725 2.841436 1.783306 1.792254 0.000000 9.715848 2.133042 6.737250 6.586417 7.492053 5.196343 4.227024 5.123304 7.192480 8.778702 2.772826 2.879552 4.092779 8.640776 9.343533 9.813831 1.107091 4.744762 6.121785 2.392611 4.523031 10.430870 10.407636 9.436129 10.579757 0.000000 11.010203 2.049513 8.049993 7.579295 8.307250 6.125050 5.370097 5.715541 8.372928 9.638281 3.325513 3.963886 4.433495 9.800810 10.369820 10.517908 1.099631 6.048488 6.597683 3.690551 4.496190 11.461079 11.196290 9.994354 11.217502 1.805231 0.000000 9.717097 2.133326 6.736982 6.584484 7.489371 5.194390 4.223470 5.122938 7.191840 8.776907 2.771527 2.875782 4.092998 8.640832 9.343041 9.811555 1.107098 4.740168 6.122114 2.387144 4.524771 10.430782 10.560760 9.430526 10.425347 1.809853 1.805244 0.000000 0.8729658 0.2026017 0.1647875 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= 190 190 190 190 190 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 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 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 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 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= 8256 NPrTT= 42005 LenC2= 7153 LenP2D= 23395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.92D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 192 192 192 192 192 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1182.47485408092 -1181.95450103189 0.520353049033 -1182.42998827004 -0.475487238157 -1182.79011162772 -0.360123357674 -1182.79700432173 -0.006892694017 -1182.81512686480 -0.018122543062 -1182.81577202287 -0.000645158073 -1182.81591466120 -0.000142638336 -1182.81594244440 -0.000027783191 -1182.81594541478 -0.000002970381 -1182.81597394386 -0.000028529082 -1182.81597235936 0.000001584494 -1182.81597440485 -0.000002045490 -1182.81597434243 0.000000062423 -1182.81597444667 -0.000000104241 -1182.81597445513 -0.000000008459 -1182.81597445549 -0.000000000360 -1182.81597445552 -0.000000000030 -1182.81597445551 0.000000000015 -1182.81597446 19 1.179269182246e+03 -5.261085256384e+03 1.658083881128e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 498073600 MDV= 295917545 LenX= 295917545 LenY= 295877104 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.06797902e-02 9.16871564e-01 -5.48139983e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.014728561 -0.030703991 0.002285265 -0.021445749 0.025007571 0.010665473 -0.035254461 -0.045619894 0.008127985 -0.003320616 0.009147777 -0.003620179 -0.032444408 0.011375909 0.000953607 0.016826196 -0.011790019 0.001854479 -0.000827266 -0.009042708 -0.007410566 -0.003675790 0.013142890 0.007539626 0.033396841 0.005578859 -0.002141766 0.058932426 0.001921976 -0.002641725 0.002760116 -0.012342184 -0.004889800 0.014409765 -0.012727203 -0.005837097 0.000000680 0.012446997 0.004724853 -0.030101867 -0.002967044 0.000909763 -0.004130055 0.046541758 -0.004284378 -0.005073201 -0.000545397 0.000242759 -0.019980093 -0.005447969 -0.002316910 0.005406122 -0.002747498 0.001800785 0.005599949 0.001041072 -0.000864049 -0.005461361 -0.001537290 -0.000750432 -0.004194824 0.003044746 0.001433176 0.006410990 0.001958308 -0.000685258 0.005151915 -0.000453594 -0.000071076 -0.001072993 0.006798934 0.002809136 -0.001119674 0.006254433 -0.004215735 0.004201768 -0.008028483 0.000703402 -0.003841814 0.004719609 0.002031575 0.004118843 -0.005027564 -0.006352915 0.058932426 0.014373792 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1182.83981203134 -1182.83984612409 -0.000034092754 -1182.83984489886 0.000001225235 -1182.83984637386 -0.000001474999 -1182.83984639715 -0.000000023290 -1182.83984642744 -0.000000030289 -1182.83984642876 -0.000000001327 -1182.83984642886 -0.000000000099 -1182.83984642886 -0.000000000001 -1182.83984642888 -0.000000000019 -1182.83984643 10 1.178157100947e+03 -5.220112751002e+03 1.638341535708e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 498073600 MDV= 295917545 LenX= 295917545 LenY= 295877104 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= 20100 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 -100.719583 -18.799232 -18.748647 -14.107280 -14.054978 -10.024011 -9.991840 -9.973405 -9.969982 -9.955631 -9.955075 -9.948219 -9.913748 -9.910815 -9.910672 -9.909131 -9.908652 -9.198379 -7.024518 -7.010669 -7.009368 -0.984657 -0.974726 -0.941772 -0.826004 -0.806276 -0.774391 -0.731075 -0.701755 -0.685203 -0.671514 -0.644047 -0.612136 -0.589394 -0.549958 -0.545381 -0.505886 -0.492036 -0.476191 -0.449674 -0.434323 -0.431366 -0.417415 -0.408159 -0.401600 -0.391888 -0.387843 -0.379626 -0.376537 -0.366720 -0.360933 -0.354954 -0.354698 -0.335655 -0.320495 -0.319138 -0.290501 -0.285993 -0.279175 -0.264083 -0.263801 -0.232685 -0.225904 -0.212663 -0.190210 -0.110543 -0.053979 -0.039879 -0.025975 -0.022764 0.039782 0.048262 0.065990 0.085727 0.090598 0.097838 0.107247 0.114312 0.130753 0.135145 0.142886 0.147200 0.157686 0.161617 0.164791 0.170726 0.176928 0.184871 0.193566 0.205094 0.215811 0.219491 0.226993 0.232439 0.249647 0.256118 0.257928 0.264018 0.282060 0.282910 0.291291 0.294816 0.303987 0.317002 0.324774 0.329319 0.335344 0.346655 0.352468 0.358726 0.361414 0.370157 0.376390 0.385812 0.387911 0.392362 0.399582 0.410245 0.414716 0.419557 0.428750 0.437180 0.451289 0.469284 0.471397 0.487990 0.490534 0.492783 0.525371 0.553049 0.574617 0.590146 0.601160 0.614712 0.622076 0.638925 0.653290 0.659783 0.666867 0.689683 0.695262 0.732584 0.761083 0.771319 0.778028 0.801990 0.805910 0.820539 0.856005 0.873564 0.885514 0.913893 0.918641 0.949011 0.963630 0.983563 0.991614 1.003107 1.016461 1.025029 1.041667 1.048090 1.049650 1.061590 1.086523 1.121457 1.150808 1.156982 1.199396 1.244318 1.259620 1.294190 1.326421 1.389546 1.443247 1.470352 1.471830 1.729793 1.799431 5.862299 5.895510 5.896431 8.820774 22.262101 22.322808 22.492279 22.508298 22.552325 22.564451 22.574722 22.612420 22.626730 22.694486 22.721716 22.777402 31.459949 31.512799 41.550790 41.567571 217.725830 137.016870 29.116417 29.116942 22.046396 22.045537 15.956331 15.954693 15.955115 15.956728 15.956538 15.958271 15.953106 15.955616 15.954049 15.954360 15.954241 15.953867 21.398420 20.478791 20.497544 20.498867 2.101847 2.543400 2.462717 1.946947 2.337600 1.651030 2.268047 1.661597 1.623388 1.646784 1.678097 1.767309 1.728575 1.628882 1.759511 1.465516 1.338299 1.760735 1.437514 1.203309 1.435858 1.168201 1.653505 1.580125 1.044898 1.489032 1.337910 1.699047 1.564175 1.518399 1.319939 1.752577 1.316257 1.536218 1.576805 1.742218 2.058292 2.417610 1.836703 2.081790 1.157930 1.916314 2.392492 1.792452 1.841470 1.881060 1.470393 2.776738 1.719737 1.918624 2.113016 2.208426 1.242229 1.313554 1.375598 1.908745 2.044514 1.547782 1.130854 1.824248 1.605046 1.547492 1.570800 1.180489 1.078380 1.758007 1.689986 1.463155 1.624555 1.786710 1.277063 1.118393 1.233148 1.424643 1.280144 1.512133 1.733193 1.609246 1.324051 1.464641 1.839582 1.730410 1.331543 1.770336 1.997497 1.400411 1.790584 2.105418 2.372809 1.449348 1.783390 1.437400 1.640338 1.561340 1.897224 2.143906 2.215915 1.449087 2.244372 2.350330 1.962356 2.489859 1.502381 2.165392 3.075028 1.521256 2.439251 3.095399 2.214284 2.511563 2.104296 2.376838 3.348021 2.222817 2.452232 2.334344 2.617160 2.574556 2.738320 2.930823 2.575666 2.456644 2.379473 2.773248 2.420180 2.613082 2.580361 2.959472 2.884476 2.845293 2.727411 2.766396 2.872919 2.993665 2.972738 2.915702 3.038693 2.707192 2.686492 2.498184 2.931941 2.535926 2.959487 2.766095 2.717434 2.962167 3.315963 2.928560 2.570421 2.740329 3.162335 2.864180 2.868377 3.976534 3.805211 3.352575 5.150848 5.319597 16.516519 16.581012 16.511892 34.874332 57.409555 57.410995 57.413928 57.390743 57.405150 57.399862 57.406569 57.386278 57.392651 57.391675 57.398033 57.383513 80.090188 80.047661 105.842038 105.842166 561.956407 1.178157100947D+03 PT7370.600S Tue Jan 9 01:01:41 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 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0.00012 -0.01881 -0.07539 -0.05609 0.09540 0.17195 -0.27730 0.34502 -0.50586 -0.83286 -0.03236 0.14539 -1.22001 -0.56504 -0.06523 -0.10591 -0.31570 0.11249 -0.01571 -0.10887 -0.09498 0.19321 -0.30026 -0.29812 1.84792 -0.37039 0.21973 -0.40359 0.90692 -0.03885 0.09561 0.04826 -0.15091 0.02563 0.28031 -0.10709 0.08283 -0.21314 -0.05006 0.03741 0.09857 -0.10902 0.38294 0.00024 -0.00374 -0.00008 -0.00791 -0.00215 -0.00638 -0.00317 -0.17966 0.00668 0.00199 -0.02129 -0.00135 -0.00880 -0.00035 0.01953 -0.01536 0.00097 -0.00066 0.04319 0.02070 -0.00145 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22400 0.97493 1.00972 1.09645 0.92245 1.79595 1.78943 1.80177 0.22759 0.22809 0.22770 0.84012 0.75672 0.90736 0.79828 0.68478 0.95253 1.13233 0.85936 0.94607 0.90093 0.99027 1.13374 1.30445 0.19455 0.32187 0.47650 1.13252 0.85916 0.97329 0.86666 1.27551 1.05854 1.04391 0.40476 0.25429 0.39084 1.15936 0.83083 0.83573 0.77526 0.98008 0.92599 1.10947 0.18915 0.06323 0.41067 1.15992 0.83003 0.90331 0.78956 1.03896 0.93877 0.88622 0.08075 0.12097 0.28208 1.17435 0.81409 0.76009 0.33341 0.77428 0.95515 0.84944 -0.11078 -0.14469 0.21684 1.17437 0.81399 0.75235 0.57892 0.91891 0.95476 0.74397 0.02181 0.13708 0.22657 1.17436 0.81404 0.75299 0.54998 0.93095 0.93322 0.75675 0.03041 0.16571 0.23302 1.17445 0.81404 0.78510 0.18084 0.89067 0.83151 0.79272 -0.03131 0.09048 0.16579 1.17437 0.81412 0.76814 0.35703 0.86151 0.92711 0.78573 0.00387 -0.04644 0.21306 1.17448 0.81400 0.77838 0.31437 0.76286 0.96158 0.80354 -0.03952 -0.09712 0.19647 1.17431 0.81409 0.74466 0.54533 0.92175 0.91576 0.80294 0.05200 0.10596 0.28499 1.17434 0.81408 0.74862 0.55577 0.92163 0.92394 0.78400 0.04763 0.12248 0.24697 1.17448 0.81388 0.74700 0.69947 0.87008 0.85220 0.81957 0.03896 -0.02444 0.25586 1.17436 0.81400 0.75502 0.51515 0.95454 0.90122 0.77113 0.17257 -0.05071 0.21392 1.17418 0.81433 0.72562 0.72141 0.94133 0.86781 0.92883 0.23427 0.14768 0.20711 1.17435 0.81432 0.74859 0.68892 0.87166 0.79856 0.96493 0.17415 0.11445 0.18720 0.50330 0.17733 0.51042 0.20305 0.51494 0.24159 0.51133 0.23687 0.50827 0.22457 0.50662 0.25642 0.50646 0.24180 0.50672 0.25681 0.51146 0.26388 0.51288 0.24083 0.51148 0.26398 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 O O N N C C C C C C C C C C C C H H H H H H H H H H H 0.018307 -0.260069 -0.259461 -0.279765 -0.030559 0.377806 -0.322732 -0.341440 0.305712 0.141490 0.330953 -0.361781 -0.339475 -0.247050 -0.221212 -0.762578 -0.537123 0.319366 0.286528 0.243470 0.251803 0.267162 0.236958 0.251731 0.236466 0.224662 0.246286 0.224544 0.00000 -7.47046545e-02 1.03872477e+00 1.11903779e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1899 2.6402 0.2844 2.6622 -79.5453 -106.7016 -108.4687 20.7326 1.7548 -0.4529 18.6932 -8.4631 -10.2302 20.7326 1.7548 -0.4529 -124.3829 81.2745 46.6312 -40.0612 1.5341 11.4936 -23.1374 13.7470 20.0465 -4.3226 -5427.9899 -1569.9659 -157.5545 509.1274 104.9001 178.6374 -86.7955 76.9171 -86.0149 -1245.1160 -1102.6875 -296.0223 -22.3943 29.2983 50.4167 0 -1182.8398464 4.862E-9 5.104E-5 13.8979495,-6.2920799,-7.6058696,15.4141646,1.304657,-0.3366852 C01[X(C12H11Cl1N2O2)] -0.0747047 1.0387248 0.1119038 @ -0.000024943 0.000022644 0.000005612 -0.000023545 -0.000055582 -0.000031984 0.000029153 -0.000004659 -0.000006267 0.000108348 -0.000200097 0.000009812 -0.000126854 0.000132531 0.000025021 -0.000061223 0.000054612 0.000002843 0.000043820 -0.000054101 -0.000019664 0.000138612 -0.000055443 -0.000037220 -0.000098477 0.000123104 0.000032098 0.000020190 0.000031585 -0.000062739 0.000040113 0.000067454 0.000028501 0.000020516 -0.000047909 -0.000016514 -0.000041930 -0.000014945 0.000011270 0.000067270 0.000045855 -0.000034570 -0.000066765 -0.000079889 0.000015422 -0.000026841 -0.000046396 0.000093063 -0.000032306 0.000074550 0.000023733 -0.000003587 0.000030150 0.000033131 0.000024967 0.000014896 -0.000005069 0.000004719 0.000031971 0.000001866 0.000002429 -0.000005810 -0.000009123 0.000005063 0.000005394 0.000005592 0.000034535 0.000007751 -0.000011491 -0.000020127 -0.000019031 -0.000018595 0.000005035 -0.000019683 -0.000029767 -0.000001275 -0.000006855 -0.000016358 -0.000012979 -0.000027807 -0.000000407 -0.000003919 -0.000004288 0.000011803 239.59359999999987 AuxInfo=1/0/N:16,17,7,8,12,13,15,10,6,11,14,9,1,5,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:28ClOO1NN2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s4;s6;s6;s3s4;s5;s2;s7s11;s8s11;s1s9;s10s14;s10;s2;s7;s8;s12;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000226571 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H11ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.59359999999987 0 1 AuxInfo=1/0/N:16,17,7,8,12,13,15,10,6,11,14,9,1,5,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:28ClOO1NN2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s4;s6;s6;s3s4;s5;s2;s7s11;s8s11;s1s9;s10s14;s10;s2;s7;s8;s12;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19164.inp" -scrdir="/scratch/" chk=000226571-Freq.chk nprocshared=4 mem=3GB #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 000226571 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000189 0.000060 0.038222 0.008104 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.982201e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1220.7742459286 200 464 200 65 65 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 0 239.59359999999987 AuxInfo=1/0/N:16,17,7,8,12,13,15,10,6,11,14,9,1,5,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:28ClOO1NN2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s4;s6;s6;s3s4;s5;s2;s7s11;s8s11;s1s9;s10s14;s10;s2;s7;s8;s12;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.380007 0.000000 3.012349 6.539743 0.000000 4.081136 5.697446 2.395189 0.000000 4.601889 6.312000 3.667657 1.390266 0.000000 5.328225 4.241030 2.946507 1.458983 2.376875 0.000000 5.653135 3.766641 2.774200 2.527245 3.714392 1.419194 0.000000 6.550270 3.682389 4.363127 2.477057 2.680155 1.425576 2.449130 0.000000 2.774912 6.650431 1.265629 1.450849 2.510138 2.555177 3.014839 3.828829 0.000000 4.093873 7.648889 4.127336 2.356180 1.338044 3.626069 4.867877 4.013514 2.861926 0.000000 8.003182 1.399765 5.216606 4.302744 4.982893 2.844575 2.452049 2.446113 5.260245 6.312835 0.000000 7.047872 2.496914 4.112008 3.810811 4.828320 2.456262 1.411938 2.820648 4.426211 6.078297 1.413840 0.000000 7.775883 2.384191 5.306971 3.769968 4.079083 2.455017 2.824067 1.400051 5.007465 5.409954 1.418876 2.445325 0.000000 1.797965 8.020894 2.414366 2.430162 2.804070 3.814380 4.466989 4.897570 1.469309 2.414383 6.621972 5.874067 6.198215 0.000000 2.767405 8.465087 3.665704 2.791971 2.433757 4.245155 5.222982 5.001579 2.506272 1.438876 7.078790 6.573207 6.389244 1.377097 0.000000 5.336086 8.479513 5.638506 3.721106 2.426071 4.792050 6.139999 4.802758 4.373494 1.512283 7.231681 7.228225 6.125674 3.810719 2.569715 0.000000 9.928176 1.466354 6.958163 6.586705 7.399975 5.145878 4.303634 4.894381 7.315707 8.717686 2.449729 2.892187 3.726262 8.755674 9.377819 9.679328 0.000000 5.028018 4.658036 2.021356 2.767922 4.123805 2.177756 1.088856 3.439573 2.686869 5.086098 3.435100 2.168463 3.912911 4.140736 5.136311 6.488556 4.952179 0.000000 6.668360 4.548184 4.906007 2.669217 2.276638 2.175349 3.433919 1.089956 4.119042 3.503581 3.435361 3.910590 2.164571 4.911158 4.710315 4.001683 5.854520 4.338072 0.000000 7.497721 2.795182 4.488328 4.681668 5.807099 3.434650 2.157405 3.914251 5.057187 7.008777 2.191507 1.093854 3.447561 6.526456 7.367733 8.226569 2.596633 2.469895 5.004134 0.000000 8.715377 2.566230 6.359403 4.650450 4.707847 3.451780 3.917975 2.174535 5.971130 5.991445 2.168632 3.429687 1.094029 7.071864 7.109895 6.478466 4.029185 5.006785 2.510289 4.346280 0.000000 2.934824 9.548118 4.571224 3.884783 3.410256 5.336039 6.307118 6.043742 3.502820 2.202954 8.165211 7.664118 7.439150 2.161742 1.093381 2.793069 10.471050 6.173850 5.668641 8.445600 8.117295 0.000000 5.538844 9.165691 6.138362 4.373861 3.161988 5.479810 6.796179 5.517793 4.892004 2.170273 7.923505 7.901347 6.825526 4.177199 2.892175 1.105717 10.358587 7.097633 4.722656 8.883911 7.161065 2.858734 0.000000 6.217249 7.944855 6.070580 3.880996 2.490835 4.660670 6.070667 4.348114 4.836970 2.152703 6.789888 6.995637 5.561255 4.567067 3.472581 1.100897 9.231262 6.592908 3.396801 8.047272 5.755962 3.853507 1.791501 0.000000 5.527973 9.187536 6.139280 4.381639 3.171345 5.493461 6.807108 5.539066 4.893043 2.170725 7.943361 7.916050 6.848608 4.171356 2.882929 1.105555 10.378416 7.103494 4.747648 8.896981 7.187726 2.841437 1.783306 1.792255 0.000000 9.715848 2.133042 6.737250 6.586416 7.492053 5.196342 4.227023 5.123304 7.192480 8.778702 2.772825 2.879552 4.092778 8.640776 9.343533 9.813831 1.107091 4.744762 6.121784 2.392611 4.523030 10.430869 10.407635 9.436128 10.579757 0.000000 11.010203 2.049512 8.049993 7.579295 8.307250 6.125049 5.370097 5.715541 8.372927 9.638281 3.325512 3.963886 4.433495 9.800810 10.369821 10.517908 1.099630 6.048488 6.597683 3.690551 4.496189 11.461078 11.196290 9.994354 11.217503 1.805231 0.000000 9.717098 2.133326 6.736983 6.584484 7.489372 5.194390 4.223471 5.122938 7.191840 8.776908 2.771526 2.875783 4.092998 8.640832 9.343041 9.811555 1.107098 4.740168 6.122114 2.387144 4.524770 10.430782 10.560760 9.430526 10.425348 1.809853 1.805244 0.000000 C12H11ClN2O2 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 0 239.59359999999987 AuxInfo=1/0/N:16,17,7,8,12,13,15,10,6,11,14,9,1,5,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:28ClOO1NN2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s4;s6;s6;s3s4;s5;s2;s7s11;s8s11;s1s9;s10s14;s10;s2;s7;s8;s12;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8729659 0.2026017 0.1647875 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= 8256 NPrTT= 42005 LenC2= 7153 LenP2D= 23395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.92D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 192 192 192 192 192 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1182.50742360259 -1181.88351504640 0.623908556189 -1182.39745648697 -0.513941440574 -1182.58062826384 -0.183171776863 -1182.82561944686 -0.244991183022 -1182.83620543217 -0.010585985308 -1182.83930406747 -0.003098635306 -1182.83971375785 -0.000409690375 -1182.83980377047 -0.000090012622 -1182.83982218914 -0.000018418668 -1182.83982706645 -0.000004877308 -1182.83986293883 -0.000035872388 -1182.83986257925 0.000000359584 -1182.83986305556 -0.000000476312 -1182.83986323559 -0.000000180025 -1182.83986335399 -0.000000118399 -1182.83986335620 -0.000000002217 -1182.83986335628 -0.000000000077 -1182.83986335633 -0.000000000047 -1182.83986335635 -0.000000000020 -1182.83986336 20 1.178156929528e+03 -5.220112145257e+03 1.638341106444e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 402653184 MDV= 200496801 LenX= 200496801 LenY= 200456360 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= 20100 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083730. 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= 20100 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= 1.01D-14 1.15D-09 XBig12= 1.11D+03 2.84D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.01D-14 1.15D-09 XBig12= 2.59D+02 3.20D+00. 84 vectors produced by pass 2 Test12= 1.01D-14 1.15D-09 XBig12= 1.18D+00 1.79D-01. 84 vectors produced by pass 3 Test12= 1.01D-14 1.15D-09 XBig12= 1.13D-03 3.96D-03. 70 vectors produced by pass 4 Test12= 1.01D-14 1.15D-09 XBig12= 3.15D-07 4.49D-05. 16 vectors produced by pass 5 Test12= 1.01D-14 1.15D-09 XBig12= 2.68D-11 6.06D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.15D-09 XBig12= 3.62D-15 8.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 424 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.043 4.790 180.887 0.034 0.132 70.939 580.363 -18.479 420.524 0.100 0.392 107.941 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1461.400S Tue Jan 9 01:08:05 2018 -100.71959 -18.79924 -18.74866 -14.10728 -14.05498 -10.02402 -9.99185 -9.97341 -9.96999 -9.95564 -9.95508 -9.94822 -9.91374 -9.91082 -9.91067 -9.90913 -9.90866 -9.19838 -7.02453 -7.01067 -7.00937 -0.98466 -0.97473 -0.94178 -0.82601 -0.80628 -0.77439 -0.73108 -0.70176 -0.68521 -0.67151 -0.64405 -0.61214 -0.58940 -0.54996 -0.54538 -0.50589 -0.49204 -0.47619 -0.44968 -0.43433 -0.43137 -0.41742 -0.40816 -0.40160 -0.39189 -0.38784 -0.37963 -0.37654 -0.36672 -0.36093 -0.35496 -0.35470 -0.33566 -0.32050 -0.31914 -0.29050 -0.28600 -0.27919 -0.26409 -0.26381 -0.23268 -0.22591 -0.21267 -0.19021 -0.11055 -0.05398 -0.03988 -0.02598 -0.02277 0.03978 0.04826 0.06597 0.08573 0.09060 0.09784 0.10724 0.11431 0.13075 0.13514 0.14288 0.14720 0.15768 0.16161 0.16480 0.17073 0.17692 0.18487 0.19356 0.20508 0.21579 0.21948 0.22699 0.23242 0.24964 0.25607 0.25794 0.26402 0.28203 0.28289 0.29129 0.29482 0.30396 0.31700 0.32476 0.32930 0.33535 0.34665 0.35246 0.35872 0.36139 0.37014 0.37634 0.38580 0.38791 0.39232 0.39957 0.41021 0.41469 0.41951 0.42874 0.43717 0.45129 0.46930 0.47136 0.48798 0.49051 0.49276 0.52537 0.55300 0.57459 0.59015 0.60114 0.61469 0.62204 0.63888 0.65327 0.65978 0.66683 0.68968 0.69516 0.73255 0.76104 0.77131 0.77802 0.80195 0.80592 0.82053 0.85599 0.87355 0.88550 0.91387 0.91862 0.94900 0.96364 0.98357 0.99162 1.00312 1.01646 1.02499 1.04167 1.04804 1.04965 1.06157 1.08653 1.12144 1.15085 1.15699 1.19943 1.24429 1.25962 1.29419 1.32643 1.38956 1.44324 1.47032 1.47179 1.72978 1.79941 5.86224 5.89550 5.89635 8.82075 22.26210 22.32280 22.49228 22.50830 22.55232 22.56445 22.57472 22.61242 22.62673 22.69448 22.72172 22.77740 31.45995 31.51279 41.55078 41.56755 217.72582 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 O O N N C C C C C C C C C C C C H H H H H H H H H H H 0.018317 -0.260051 -0.259438 -0.279653 -0.030519 0.377736 -0.322758 -0.341384 0.305610 0.141403 0.330872 -0.361619 -0.339499 -0.247028 -0.221210 -0.762550 -0.537145 0.319371 0.286523 0.243420 0.251797 0.267169 0.236940 0.251723 0.236459 0.224673 0.246286 0.224554 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 17 Cl O O N N C C C C C C C C C C C C 0.018317 -0.260051 -0.259438 -0.279653 -0.030519 0.377736 -0.003387 -0.054861 0.305610 0.141403 0.330872 -0.118199 -0.087702 -0.247028 0.045959 -0.037428 0.158367 0.00000 -1.36391776e-01 1.03842892e+00 1.32916760e-03 3.08042634e+02 4.78975750e+00 1.80887138e+02 3.42157706e-02 1.31875481e-01 7.09390019e+01 -5.2691 -4.6224 -3.7191 0.0017 0.0026 0.0026 15.1655 38.1433 79.1723 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 12.0769 38.1374 79.1701 108.4600 109.8172 127.2991 158.1534 189.0616 198.7357 211.4703 240.0443 279.2939 324.1517 331.1170 352.3729 357.0494 402.9685 415.5115 463.5097 479.8729 480.3628 552.3238 568.7066 594.8484 601.0239 640.1990 723.5469 730.9651 733.2322 779.3625 794.2830 820.7462 845.4251 880.2976 891.7014 977.8562 983.3764 986.5761 987.1991 1001.8270 1027.1153 1045.6773 1107.8297 1111.8623 1114.1220 1132.2883 1158.5220 1185.2378 1225.2976 1245.8476 1258.5347 1303.8120 1375.5166 1382.2261 1398.0142 1429.0910 1437.7174 1450.3141 1465.4924 1468.2940 1473.0366 1488.2612 1503.3248 1564.7311 1578.5244 1606.2553 1623.9674 2964.3749 2987.4220 3053.9995 3066.4557 3118.8757 3128.6179 3160.0119 3163.6433 3167.4556 3204.7839 3210.6535 3.8864 7.5704 4.8548 4.9475 1.2572 2.8341 4.3134 3.4730 5.7549 3.8007 1.2397 6.1922 5.4296 5.2342 7.6163 5.7574 6.6749 3.1206 4.6914 5.4455 4.2890 3.0523 5.6917 4.9038 6.2200 7.0248 5.6967 7.1303 5.6780 7.4371 7.0501 1.2614 1.6400 1.3494 7.9186 1.3191 4.2303 1.3214 2.5682 2.3251 4.2386 1.4845 2.6719 2.0031 1.2593 1.9680 1.3295 1.3405 3.5111 3.1507 2.9580 1.2994 4.5583 5.0142 1.2901 4.0807 1.1785 1.3274 1.0451 1.0494 1.1099 2.2215 3.2629 7.7988 8.1004 7.8471 7.0830 1.0327 1.0379 1.1041 1.0981 1.0983 1.0999 1.0905 1.0906 1.0944 1.0935 1.0942 0.0003 0.0065 0.0179 0.0343 0.0089 0.0271 0.0636 0.0731 0.1339 0.1001 0.0421 0.2846 0.3361 0.3381 0.5572 0.4324 0.6386 0.3174 0.5938 0.7388 0.5831 0.5486 1.0846 1.0223 1.3238 1.6964 1.7571 2.2447 1.7986 2.6615 2.6206 0.5006 0.6906 0.6161 3.7097 0.7431 2.4102 0.7578 1.4747 1.3749 2.6346 0.9564 1.9320 1.4590 0.9210 1.4866 1.0513 1.1095 3.1058 2.8813 2.7604 1.3014 5.0814 5.6443 1.4856 4.9102 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