Gaussian 09 GINC-KIMIK2073 CBGUSER 000223486 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 235.6015999999999 0 1 AuxInfo=1/0/N:12,13,14,9,15,16,11,6,5,8,4,17,10,7,1,2,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28ClOO1C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s3s4;s7;s4;s2s5;s9s10;s5;s8;s8;s13;s14;s1s15s16;s6;s9;s11;s12;s12;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6755.inp" -scrdir="/scratch/" chk=000223486.chk nprocshared=4 mem=3GB #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 000223486 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 12 12 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 12.0000000 12.0000000 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 0 0 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 5 5 6 7 8 8 9 9 10 11 12 12 12 13 13 14 14 15 15 16 16 17 10 28 7 6 7 9 6 10 12 18 8 13 14 11 19 11 20 21 22 23 15 24 16 25 17 26 17 27 1.7256 1.3702 0.9907 1.2146 1.4062 1.4884 1.404 1.3965 1.4144 1.4918 1.0952 1.5001 1.4021 1.4029 1.391 1.0924 1.4054 1.0888 1.101 1.0993 1.0996 1.397 1.092 1.3972 1.0932 1.3975 1.0898 1.3969 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 6 7 6 6 10 4 4 5 3 3 4 7 7 13 4 4 11 2 2 5 9 9 10 5 5 5 21 21 22 8 8 15 8 8 16 13 13 17 14 14 17 1 1 15 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 28 7 9 9 10 12 12 5 18 18 4 8 8 13 14 14 11 19 19 5 11 11 10 20 20 21 22 23 22 23 23 15 24 24 16 25 25 17 26 26 17 27 27 15 16 16 112.5292 117.9854 120.0594 121.9249 117.4473 121.2787 121.273 121.1352 118.7253 120.139 121.6942 120.581 117.7246 120.9085 118.7377 120.3128 120.23 120.2102 119.5571 123.3827 114.3496 122.2677 118.8475 121.7945 119.3576 111.9713 111.8238 111.7547 106.2287 106.0886 108.6447 120.102 120.0975 119.7993 120.1467 119.6618 120.1899 118.6177 120.7288 120.6533 118.5554 120.7114 120.7315 118.8423 118.9038 122.2538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 28 28 7 7 9 9 6 6 9 9 6 6 7 7 10 10 12 12 6 6 12 12 6 6 6 10 10 10 3 3 4 4 7 7 14 14 7 7 13 13 4 4 19 19 2 2 5 5 8 8 24 24 8 8 25 25 13 13 26 26 14 14 27 27 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 10 10 6 6 6 6 7 7 7 7 9 9 9 9 6 6 6 6 10 10 10 10 12 12 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 11 5 18 5 18 3 8 3 8 11 19 11 19 4 18 4 18 2 11 2 11 21 22 23 21 22 23 13 14 13 14 15 24 15 24 16 25 16 25 10 20 10 20 9 20 9 20 17 26 17 26 17 27 17 27 1 16 1 16 1 15 1 15 -0.6419 179.2868 -179.4289 0.3081 -1.3905 178.3465 25.1621 -154.6705 -152.8375 27.3298 0.985 -178.4244 178.944 -0.4654 0.8358 -178.8975 -179.5117 0.7551 -179.9737 0.1031 0.3738 -179.5495 0.0695 119.1598 -118.7948 179.7088 -61.201 60.8444 -134.5735 43.104 45.2611 -137.0614 178.4399 -1.1535 0.7988 -178.7945 -178.9854 0.5605 -1.2937 178.2523 -0.0649 -179.8315 179.3483 -0.4182 179.5839 -0.6438 -0.4864 179.2859 0.1041 -179.7629 179.6987 -0.1683 0.8638 -179.6067 -178.6797 0.8498 179.5849 -0.5337 -0.548 179.3334 179.9307 0.0493 0.4013 -179.4801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 168 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= 7180 LenP2D= 23795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.95D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00501 0.00874 0.01544 0.01653 0.01768 0.01838 0.01970 0.02000 0.02042 0.02056 0.02078 0.02086 0.02089 0.02100 0.02106 0.02120 0.02123 0.02126 0.02128 0.02150 0.02161 0.03044 0.04471 0.07040 0.07301 0.15100 0.15767 0.15853 0.15991 0.16000 0.16000 0.16000 0.16003 0.16036 0.16062 0.16916 0.20158 0.22015 0.22499 0.23406 0.23576 0.24017 0.24592 0.24842 0.24994 0.24999 0.25379 0.26260 0.26568 0.32897 0.33254 0.33313 0.33646 0.33737 0.33775 0.34343 0.34408 0.34466 0.34576 0.34806 0.34838 0.34996 0.37833 0.41019 0.41576 0.41708 0.42212 0.44194 0.44663 0.45222 0.45426 0.45676 0.45996 0.46521 0.48516 0.49555 0.53161 0.86255 RFO step: Lambda=-2.66935009D-07. 1 2 3 0.00151930 0.00000298 0.00000000 0.00000086 0.00000043 0.00000043 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.44311 2.64773 1.87060 2.40878 2.68738 2.82531 2.68914 2.65900 2.69934 2.86941 2.07071 2.84625 2.68488 2.68486 2.65624 2.06809 2.67021 2.06680 2.08204 2.09558 2.09562 2.66834 2.06820 2.66164 2.06854 2.66128 2.06658 2.66543 2.06652 1.94150 2.05867 2.07106 2.15161 2.05137 2.12955 2.10225 2.13277 2.05383 2.09657 2.09989 2.07875 2.10453 2.14407 2.06037 2.07614 2.10168 2.09887 2.08181 2.13043 2.03254 2.12019 2.08898 2.12234 2.07184 1.92982 1.95852 1.95706 1.86587 1.86411 1.88356 2.10759 2.09663 2.07834 2.11187 2.06796 2.10331 2.07151 2.10925 2.10241 2.06922 2.11168 2.10228 2.07612 2.07735 2.12969 -0.00871 3.12565 -3.10394 0.03151 -0.02533 3.11011 0.39649 -2.73983 -2.67900 0.46788 0.01167 -3.08611 3.08671 -0.01107 0.01664 -3.11866 -3.12893 0.01896 3.13964 0.00563 0.00196 -3.13205 -0.00098 2.08052 -2.07929 3.13652 -1.06517 1.05820 -2.57521 0.48805 0.56116 -2.65875 3.07398 -0.02927 0.01138 -3.09187 -3.09314 0.03875 -0.02675 3.10514 0.00968 -3.12343 3.10789 -0.02522 3.13009 -0.01974 -0.01868 3.11467 0.01060 -3.12437 3.11424 -0.02073 0.01946 -3.12707 -3.11223 0.02442 3.13208 -0.01829 -0.01611 3.11671 3.13622 0.00341 -0.00046 -3.13327 -0.00007 0.00007 0.00001 -0.00015 -0.00009 0.00017 0.00006 0.00005 -0.00001 0.00003 0.00000 -0.00001 0.00003 0.00004 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00003 0.00003 -0.00004 -0.00001 -0.00009 0.00001 0.00003 0.00002 0.00005 0.00002 0.00003 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00000 0.00005 -0.00005 -0.00003 -0.00001 0.00004 0.00011 -0.00009 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00004 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00004 -0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00005 0.00000 -0.00005 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00007 -0.00007 0.00000 -0.00004 0.00005 0.00008 0.00000 0.00004 0.00000 0.00004 0.00011 0.00007 0.00007 -0.00001 0.00001 -0.00002 0.00003 0.00004 0.00003 0.00003 -0.00001 -0.00001 -0.00007 0.00002 0.00003 0.00003 0.00005 0.00003 -0.00031 -0.00002 0.00005 -0.00008 0.00002 -0.00002 0.00000 -0.00007 0.00011 -0.00004 -0.00015 0.00017 -0.00001 0.00008 -0.00007 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00008 0.00005 -0.00006 0.00003 0.00004 0.00001 0.00000 -0.00003 0.00003 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00006 0.00005 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00000 0.00004 -0.00002 0.00047 0.00045 -0.00034 -0.00036 0.00091 0.00075 0.00176 0.00160 0.00017 0.00037 -0.00069 -0.00048 0.00023 0.00026 0.00015 0.00017 -0.00001 0.00005 0.00007 0.00013 -0.00001 0.00003 -0.00002 -0.00010 -0.00005 -0.00011 -0.00162 -0.00190 -0.00146 -0.00174 -0.00012 -0.00007 0.00017 0.00022 0.00011 0.00017 -0.00015 -0.00009 0.00010 0.00010 -0.00010 -0.00010 -0.00016 -0.00016 -0.00021 -0.00021 -0.00005 -0.00008 -0.00010 -0.00013 0.00002 0.00007 -0.00004 0.00002 -0.00009 -0.00009 -0.00006 -0.00006 0.00010 0.00010 0.00005 0.00005 -0.00032 0.00016 0.00005 -0.00022 -0.00022 0.00051 0.00007 0.00012 -0.00006 0.00006 -0.00004 -0.00011 0.00002 0.00006 0.00000 -0.00003 0.00007 0.00000 -0.00001 0.00006 0.00007 -0.00009 -0.00004 -0.00019 0.00003 0.00004 0.00004 0.00010 0.00005 0.00039 0.00009 0.00002 -0.00011 0.00007 0.00004 -0.00011 0.00000 0.00029 -0.00030 -0.00007 -0.00006 0.00013 0.00044 -0.00037 -0.00004 -0.00004 -0.00004 0.00010 -0.00009 0.00021 -0.00012 0.00007 0.00002 -0.00009 -0.00004 0.00008 0.00005 -0.00004 -0.00001 -0.00006 -0.00007 0.00009 -0.00002 0.00004 -0.00021 0.00017 0.00018 -0.00007 -0.00011 0.00009 0.00007 -0.00017 0.00019 0.00001 -0.00021 -0.00003 -0.00011 0.00028 0.00009 0.00029 0.00011 0.00089 0.00095 0.00087 0.00093 -0.00036 -0.00105 -0.00034 -0.00102 -0.00003 0.00016 -0.00001 0.00017 -0.00026 -0.00017 -0.00027 -0.00019 -0.00035 -0.00038 -0.00035 -0.00034 -0.00036 -0.00034 -0.00145 -0.00104 -0.00151 -0.00110 0.00059 0.00059 0.00019 0.00018 -0.00054 -0.00044 -0.00012 -0.00002 0.00017 0.00024 0.00085 0.00091 0.00018 0.00012 0.00010 0.00004 -0.00014 0.00004 -0.00013 0.00005 0.00000 -0.00025 -0.00010 -0.00035 0.00030 0.00002 0.00011 -0.00016 -0.00022 0.00005 0.00002 0.00029 -0.00031 0.00008 -0.00002 -0.00022 -0.00026 0.00056 0.00015 0.00012 -0.00002 0.00006 0.00000 0.00000 0.00009 0.00013 0.00000 -0.00002 0.00005 0.00003 0.00003 0.00009 0.00010 -0.00010 -0.00005 -0.00026 0.00005 0.00007 0.00007 0.00015 0.00008 0.00008 0.00007 0.00007 -0.00019 0.00009 0.00002 -0.00011 -0.00007 0.00040 -0.00034 -0.00022 0.00010 0.00012 0.00051 -0.00044 -0.00006 -0.00003 -0.00003 0.00008 -0.00006 0.00013 -0.00008 0.00001 0.00004 -0.00005 -0.00004 0.00009 0.00002 -0.00001 0.00002 -0.00008 -0.00006 0.00011 -0.00005 0.00005 -0.00027 0.00022 0.00017 -0.00008 -0.00010 0.00010 0.00008 -0.00018 0.00022 -0.00001 -0.00021 0.00001 -0.00013 0.00075 0.00054 -0.00005 -0.00026 0.00180 0.00170 0.00263 0.00252 -0.00019 -0.00067 -0.00103 -0.00151 0.00021 0.00042 0.00013 0.00034 -0.00027 -0.00013 -0.00020 -0.00006 -0.00036 -0.00034 -0.00037 -0.00044 -0.00042 -0.00045 -0.00307 -0.00294 -0.00297 -0.00284 0.00047 0.00052 0.00036 0.00040 -0.00043 -0.00027 -0.00027 -0.00011 0.00027 0.00034 0.00075 0.00081 0.00003 -0.00004 -0.00011 -0.00017 -0.00019 -0.00003 -0.00023 -0.00008 0.00002 -0.00017 -0.00014 -0.00033 0.00021 -0.00007 0.00005 -0.00022 -0.00012 0.00015 0.00007 0.00034 3.44279 2.64782 1.87058 2.40856 2.68711 2.82587 2.68929 2.65911 2.69932 2.86947 2.07071 2.84625 2.68497 2.68499 2.65624 2.06808 2.67025 2.06683 2.08207 2.09567 2.09572 2.66824 2.06815 2.66138 2.06860 2.66134 2.06666 2.66558 2.06660 1.94158 2.05875 2.07113 2.15143 2.05147 2.12957 2.10214 2.13270 2.05423 2.09623 2.09967 2.07885 2.10465 2.14459 2.05993 2.07608 2.10165 2.09884 2.08190 2.13037 2.03268 2.12011 2.08899 2.12238 2.07179 1.92978 1.95861 1.95708 1.86587 1.86413 1.88347 2.10753 2.09673 2.07830 2.11192 2.06769 2.10353 2.07168 2.10917 2.10232 2.06932 2.11176 2.10210 2.07633 2.07733 2.12948 -0.00870 3.12552 -3.10319 0.03205 -0.02538 3.10986 0.39829 -2.73813 -2.67637 0.47040 0.01148 -3.08678 3.08569 -0.01257 0.01685 -3.11824 -3.12880 0.01930 3.13937 0.00551 0.00176 -3.13210 -0.00135 2.08017 -2.07967 3.13608 -1.06559 1.05776 -2.57829 0.48511 0.55819 -2.66159 3.07445 -0.02875 0.01174 -3.09146 -3.09357 0.03848 -0.02702 3.10503 0.00995 -3.12309 3.10863 -0.02441 3.13012 -0.01978 -0.01879 3.11450 0.01040 -3.12440 3.11401 -0.02080 0.01948 -3.12724 -3.11237 0.02409 3.13229 -0.01835 -0.01606 3.11648 3.13609 0.00356 -0.00039 -3.13293 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000032 0.007311 0.001520 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.150642e-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 5 5 6 7 8 8 9 9 10 11 12 12 12 13 13 14 14 15 15 16 16 17 10 28 7 6 7 9 6 10 12 18 8 13 14 11 19 11 20 21 22 23 15 24 16 25 17 26 17 27 1.822 1.4011 0.9899 1.2747 1.4221 1.4951 1.423 1.4071 1.4284 1.5184 1.0958 1.5062 1.4208 1.4208 1.4056 1.0944 1.413 1.0937 1.1018 1.1089 1.109 1.412 1.0944 1.4085 1.0946 1.4083 1.0936 1.4105 1.0936 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 10 6 6 7 6 6 10 4 4 5 3 3 4 7 7 13 4 4 11 2 2 5 9 9 10 5 5 5 21 21 22 8 8 15 8 8 16 13 13 17 14 14 17 1 1 15 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 28 7 9 9 10 12 12 5 18 18 4 8 8 13 14 14 11 19 19 5 11 11 10 20 20 21 22 23 22 23 23 15 24 24 16 25 25 17 26 26 17 27 27 15 16 16 111.2396 117.9533 118.6628 123.2784 117.5351 122.0144 120.4501 122.1987 117.676 120.1243 120.3149 119.1036 120.5808 122.8463 118.0506 118.9541 120.4176 120.2563 119.2791 122.0647 116.4562 121.4778 119.6895 121.6011 118.7077 110.5704 112.2152 112.131 106.9067 106.8059 107.9198 120.7562 120.1279 119.0801 121.0013 118.4854 120.511 118.6885 120.8509 120.4595 118.5573 120.9906 120.4515 118.9527 119.0232 122.0222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D59 D60 D61 D62 D63 28 28 7 7 9 9 6 6 9 9 6 6 7 7 10 10 12 12 6 6 12 12 6 6 6 10 10 10 3 3 4 4 7 7 14 14 7 7 13 13 4 4 19 19 2 2 5 5 8 8 24 24 8 8 25 25 13 13 26 26 14 14 27 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 10 10 6 6 6 6 7 7 7 7 9 9 9 9 6 6 6 6 10 10 10 10 12 12 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 11 5 18 5 18 3 8 3 8 11 19 11 19 4 18 4 18 2 11 2 11 21 22 23 21 22 23 13 14 13 14 15 24 15 24 16 25 16 25 10 20 10 20 9 20 9 20 17 26 17 26 17 27 17 27 1 16 1 16 1 15 1 -0.4992 179.0867 -177.8427 1.8051 -1.4514 178.1964 22.7169 -156.9806 -153.4952 26.8073 0.6689 -176.8208 176.8556 -0.6341 0.9535 -178.6859 -179.2745 1.0861 179.8881 0.3228 0.1124 -179.453 -0.0563 119.2049 -119.1348 179.7091 -61.0297 60.6307 -147.5489 27.9635 32.1523 -152.3354 176.1259 -1.6772 0.6522 -177.1508 -177.224 2.2201 -1.5324 177.9117 0.5547 -178.9591 178.0688 -1.445 179.3412 -1.131 -1.0703 178.4576 0.6071 -179.0132 178.4328 -1.1875 1.115 -179.168 -178.3179 1.3991 179.4552 -1.0477 -0.923 178.5741 179.692 0.1952 -0.0266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 235.6015999999999 AuxInfo=1/0/N:12,13,14,9,15,16,11,6,5,8,4,17,10,7,1,2,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28ClOO1C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s3s4;s7;s4;s2s5;s9s10;s5;s8;s8;s13;s14;s1s15s16;s6;s9;s11;s12;s12;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.043573 0.000000 6.675311 6.344897 0.000000 6.839719 4.142909 2.364393 0.000000 9.127846 2.451613 4.219992 2.440974 0.000000 8.143765 3.686195 2.837421 1.406169 1.396528 0.000000 5.994808 5.631182 1.214630 1.488412 3.780044 2.481312 0.000000 4.495117 6.478210 2.362139 2.557976 4.966126 3.792961 1.500125 0.000000 6.645603 3.614144 3.593164 1.404018 2.831745 2.434421 2.529189 2.991562 0.000000 8.943000 1.370182 4.986769 2.776059 1.414356 2.402405 4.263714 5.164309 2.407613 0.000000 7.794432 2.332476 4.756995 2.423400 2.469403 2.808832 3.799599 4.365079 1.391040 1.405399 0.000000 10.511760 2.945628 5.189688 3.813491 1.491832 2.517785 4.996708 6.282373 4.323529 2.533104 3.834928 0.000000 3.987453 6.449951 3.515998 3.071824 5.232185 4.259092 2.525288 1.402100 3.158791 5.242221 4.362061 6.562258 0.000000 3.987301 7.643978 2.920112 3.720554 6.154660 4.943906 2.498485 1.402949 4.074844 6.338816 5.460143 7.458572 2.433064 0.000000 2.693907 7.584799 4.702818 4.424205 6.574521 5.648371 3.805656 2.425311 4.307940 6.455361 5.442354 7.921400 1.396969 2.810886 0.000000 2.694251 8.624923 4.275610 4.898203 7.332611 6.183665 3.788583 2.426756 5.018417 7.375464 6.356991 8.681867 2.812427 1.397158 2.446988 0.000000 1.725579 8.574938 4.980595 5.154464 7.486164 6.450929 4.269253 2.769555 5.088672 7.400709 6.325039 8.858250 2.403032 2.401900 1.397476 1.396874 0.000000 8.507806 4.602715 2.542829 2.158053 2.164661 1.095229 2.654687 4.077960 3.417590 3.406060 3.903613 2.740718 4.680439 5.129134 6.070809 6.426211 6.796955 0.000000 5.778067 4.482498 3.906332 2.169808 3.924059 3.425567 2.759311 2.676941 1.092394 3.399884 2.151160 5.415830 2.754408 3.556393 3.657659 4.292306 4.309544 4.317656 0.000000 7.963450 2.521985 5.717409 3.422088 3.443791 3.897195 4.697136 5.037861 2.171755 2.158954 1.088819 4.691640 4.889997 6.040170 5.776553 6.777693 6.639839 4.992082 2.503712 0.000000 10.676609 4.029478 4.912563 4.038505 2.160259 2.634486 4.963065 6.336666 4.849874 3.454144 4.629098 1.100968 6.726437 7.459879 8.111755 8.733401 8.992849 2.391108 5.922009 5.578146 0.000000 10.887278 2.967443 5.962610 4.458407 2.157134 3.247529 5.674960 6.845824 4.839830 2.873292 4.205594 1.099261 6.921498 8.110185 8.232622 9.259384 9.287634 3.502736 5.914549 4.949031 1.759821 0.000000 11.253233 2.966543 5.818984 4.460285 2.156540 3.244939 5.670730 6.991155 4.835717 2.870059 4.199008 1.099599 7.368804 8.082737 8.722746 9.335569 9.593290 3.492667 5.905529 4.938047 1.758475 1.786159 0.000000 4.852358 5.758953 3.778726 2.834928 4.623626 3.817440 2.741804 2.166523 2.890622 4.616152 3.875600 5.894891 1.091963 3.422155 2.158722 3.904353 3.396237 4.311790 2.770127 4.436058 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 0.74381 1.22405 0.97432 1.01001 1.08726 0.92476 1.78846 1.80204 1.79850 0.22800 0.22699 0.22774 0.74698 0.91886 0.86862 0.63856 0.91845 0.87721 1.13226 0.85947 0.94767 0.88789 1.00930 1.27851 1.18462 0.21373 0.49627 0.39478 1.13244 0.85922 0.97122 0.85419 1.35031 1.00937 1.04545 0.43096 0.28571 0.24500 1.17428 0.81387 0.75046 0.42685 0.90450 0.82010 0.91434 -0.05937 0.20422 -0.26615 1.17428 0.81397 0.74823 0.35996 0.91518 0.82189 0.88811 -0.05309 0.19632 -0.19870 1.17437 0.81390 0.75186 0.57644 0.90717 0.76675 0.94709 0.15709 0.20655 0.25658 1.17449 0.81368 0.78835 0.35468 0.94420 0.76336 0.81500 0.08976 0.15670 0.12401 1.17431 0.81384 0.75419 0.43130 0.89914 0.91646 0.81108 -0.04867 -0.24212 0.16457 1.17437 0.81394 0.75351 0.55373 0.93563 0.76248 0.92591 0.12425 0.21480 0.08025 1.17443 0.81386 0.77538 0.34476 0.80839 0.80182 0.93574 0.02800 0.17525 0.02114 1.17431 0.81407 0.74943 0.52943 0.90682 0.80586 0.93467 0.03904 0.23552 0.17193 1.17414 0.81431 0.72077 0.73734 0.90800 0.92855 0.91855 0.19943 0.21652 0.24638 1.17437 0.81395 0.75440 0.54475 0.91474 0.92974 0.77928 0.14187 0.10959 0.20578 1.17438 0.81398 0.75511 0.54949 0.88740 0.94930 0.78260 0.05749 0.21300 0.19153 1.17435 0.81406 0.75202 0.50766 0.89157 0.93600 0.80573 -0.01002 0.14543 0.19806 1.17435 0.81405 0.75180 0.51712 0.91910 0.90832 0.80530 0.14011 -0.00685 0.18625 1.17440 0.81396 0.75642 0.61435 0.81878 0.95138 0.82221 -0.00325 0.01755 0.18952 0.51213 0.21235 0.51571 0.21902 0.51288 0.22637 0.50952 0.22862 0.51046 0.25461 0.51015 0.25339 0.51548 0.21425 0.51296 0.21837 0.51372 0.22715 0.51353 0.22710 0.48141 0.14723 -3.5715 -1.5052 0.2086 3.8814 -91.2053 -104.1018 -110.1574 5.2405 9.3105 5.2918 10.6162 -2.2803 -8.3359 5.2405 9.3105 5.2918 -267.9959 40.2754 -8.5455 -20.6793 24.0643 -57.3039 -55.5856 5.3474 3.0026 -2.7429 -6471.5613 -562.3333 -947.8326 213.7528 -390.1507 4.9154 179.0859 -503.1236 188.3273 -1201.8211 -1373.3997 -285.0171 98.3599 -154.8216 -13.7866 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 0 235.6015999999999 AuxInfo=1/0/N:12,13,14,9,15,16,11,6,5,8,4,17,10,7,1,2,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28ClOO1C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s3s4;s7;s4;s2s5;s9s10;s5;s8;s8;s13;s14;s1s15s16;s6;s9;s11;s12;s12;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.531667 0.000000 6.803805 6.423693 0.000000 7.071765 4.225596 2.404983 0.000000 9.444732 2.475590 4.238829 2.476840 0.000000 8.383474 3.727924 2.847333 1.422098 1.407080 0.000000 6.140398 5.719248 1.274669 1.495092 3.815362 2.500191 0.000000 4.636708 6.651250 2.400196 2.606747 5.057777 3.851067 1.506170 0.000000 6.988542 3.687748 3.673081 1.423029 2.855189 2.447185 2.568098 3.098052 0.000000 9.342108 1.401121 5.043418 2.825990 1.428430 2.424588 4.318976 5.291576 2.437185 0.000000 8.211397 2.392446 4.825872 2.454838 2.478889 2.817073 3.845727 4.492148 1.405623 1.413012 0.000000 10.839314 2.944287 5.212721 3.876092 1.518426 2.559452 5.056025 6.392322 4.373472 2.558211 3.865126 0.000000 4.103106 6.610027 3.646925 3.115426 5.374119 4.382129 2.570703 1.420780 3.153280 5.356957 4.408610 6.759789 0.000000 4.101022 7.935810 2.855469 3.834256 6.280758 5.006045 2.509926 1.420768 4.345321 6.570135 5.750407 7.564258 2.447782 0.000000 2.790567 7.840961 4.810845 4.512157 6.762705 5.794149 3.859770 2.462576 4.403964 6.650864 5.596615 8.154541 1.412023 2.830865 0.000000 2.793362 8.988149 4.239096 5.035354 7.504940 6.280486 3.818162 2.462475 5.322063 7.662780 6.704580 8.835167 2.834444 1.408481 2.465619 0.000000 1.822014 8.922460 5.022929 5.282588 7.686451 6.585286 4.318648 2.814702 5.320415 7.672807 6.614685 9.069391 2.426163 2.423358 1.408286 1.410486 0.000000 8.675274 4.638776 2.510378 2.161167 2.174446 1.095770 2.655324 4.100046 3.428405 3.428353 3.912289 2.782883 4.818771 5.089110 6.204619 6.418391 6.867170 0.000000 6.158642 4.554203 4.014041 2.189084 3.948998 3.444359 2.811402 2.807059 1.094387 3.425429 2.162895 5.467164 2.677698 3.921472 3.719156 4.692157 4.583841 4.335700 0.000000 8.441745 2.579610 5.797450 3.456192 3.456270 3.910171 4.749399 5.179465 2.187030 2.162741 1.093705 4.720424 4.914559 6.388101 5.932054 7.199637 6.978728 5.005417 2.514172 0.000000 10.930417 4.027763 4.900333 4.076909 2.166824 2.656397 4.997352 6.408177 4.881297 3.469127 4.644954 1.101769 6.918734 7.481127 8.319137 8.794958 9.139465 2.419772 5.957426 5.595478 0.000000 11.262064 2.961700 6.004015 4.529637 2.192855 3.297662 5.749533 6.982464 4.896600 2.903419 4.243192 1.108932 7.162327 8.235937 8.515953 9.441587 9.540722 3.555498 5.975236 4.985602 1.776021 0.000000 11.588930 2.956830 5.847306 4.534244 2.191827 3.296354 5.736847 7.103314 4.895034 2.899486 4.235093 1.108953 7.542870 8.215241 8.939262 9.513429 9.810017 3.545211 5.961274 4.968153 1.774880 1.793394 0.000000 4.957048 5.821721 3.976280 2.837126 4.764276 3.969576 2.805398 2.185723 2.700919 4.645557 3.752082 6.131347 1.094442 3.443362 2.166523 3.928465 3.415830 4.539026 2.429616 4.243651 6.389930 6.406974 6.955534 0.000000 4.971896 8.226667 2.552342 4.084893 6.410130 5.085492 2.676771 2.168007 4.787299 6.847633 6.161076 7.590586 3.432501 1.094626 3.925066 2.178884 3.423666 5.007470 4.502713 6.873485 7.402266 8.363778 8.166774 4.339297 0.000000 2.918421 8.092507 5.767350 5.192221 7.255576 6.425327 4.751125 3.457035 4.904664 7.012464 5.930234 8.635535 2.184827 3.924241 1.093589 3.452504 2.177300 6.910239 4.206192 6.130009 8.875434 8.878376 9.447128 2.504895 5.018315 0.000000 2.922013 9.974097 4.915651 5.980017 8.444885 7.186903 4.692314 3.457299 6.305651 8.641817 7.690698 9.745894 3.927938 2.183076 3.452163 1.093555 2.179170 7.248892 5.662812 8.176117 9.652817 10.400494 10.388804 5.021903 2.527404 4.348918 0.000000 11.284458 0.989877 6.727602 4.707364 2.534462 3.924714 6.172523 7.237013 4.418481 1.986928 3.239456 2.444496 7.280037 8.514737 8.561718 9.635206 9.631883 4.669889 5.368523 3.554194 3.541977 2.317759 2.307445 6.490263 8.732442 8.843165 10.611914 0.000000 1.1610328 0.1632710 0.1477192 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= 192 193 193 193 193 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 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= 7126 LenP2D= 23519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.39D-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 -1149.29653974587 -1149.32414662767 -0.027606881801 -1149.50364647303 -0.179499845357 -1147.14343447836 2.360211994674 -1149.36195540683 -2.218520928476 -1149.59873741854 -0.236782011708 -1149.60580869040 -0.007071271863 -1149.60769725933 -0.001888568930 -1149.60804602953 -0.000348770197 -1149.60805670856 -0.000010679032 -1149.60813476723 -0.000078058671 -1149.60813412901 0.000000638225 -1149.60813512653 -0.000000997522 -1149.60813516279 -0.000000036261 -1149.60813520952 -0.000000046728 -1149.60813521310 -0.000000003582 -1149.60813521318 -0.000000000075 -1149.60813521318 0.000000000000 -1149.60813521 18 1.145845792489e+03 -5.043362400737e+03 1.576406569835e+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= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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. -1.40514990e+00 -5.92208643e-01 8.20578771e-02 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.038875538 -0.012701875 0.020011294 -0.025606799 -0.007964352 0.004452594 0.003282811 0.049772844 -0.064634910 0.007811492 0.001830287 -0.007400040 0.004241681 0.002273874 -0.001931926 -0.000127150 0.001970761 -0.004332990 -0.002167492 -0.041694054 0.055641172 -0.009189154 0.004932021 -0.002883734 0.007340322 -0.002256220 0.009104733 0.009660091 0.001473518 0.003781461 0.000566640 0.000511396 0.002116613 -0.007616968 -0.000266588 -0.007748652 -0.005407658 -0.006996325 0.001280245 0.002192234 0.008424258 -0.003245858 -0.001389910 -0.007409515 -0.000196318 0.001912932 0.008065369 -0.001439020 -0.018337222 0.005043282 -0.008991498 0.000728442 0.000139012 -0.000036648 0.001314740 0.000129942 0.000587328 -0.001696874 -0.000698057 0.002583319 0.002022618 0.000475981 0.000072449 -0.004224226 -0.005325433 -0.000391242 -0.006028751 0.002177646 0.001479361 -0.001485966 -0.001212058 0.000119611 -0.000908162 0.000743008 -0.000657226 0.001339250 -0.002509367 0.000786444 0.002336890 0.001119935 0.001118163 0.000560652 -0.000049287 0.000755276 0.064634910 0.013733664 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1149.62209140470 -1149.62212681418 -0.000035409475 -1149.62212187855 0.000004935629 -1149.62212761172 -0.000005733171 -1149.62212772087 -0.000000109154 -1149.62212776303 -0.000000042157 -1149.62212776631 -0.000000003277 -1149.62212776642 -0.000000000116 -1149.62212776647 -0.000000000045 -1149.62212776650 -0.000000000028 -1149.62212777 10 1.144908678269e+03 -5.000221963987e+03 1.555361827784e+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= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.710747 -18.811142 -18.750904 -9.990043 -9.985581 -9.980275 -9.935290 -9.931721 -9.931555 -9.931258 -9.930247 -9.926395 -9.924745 -9.922981 -9.919806 -9.919099 -9.918576 -9.189759 -7.015479 -7.001913 -7.001371 -0.990106 -0.944563 -0.819909 -0.795639 -0.772360 -0.724976 -0.704139 -0.699226 -0.684489 -0.644640 -0.599217 -0.573364 -0.566668 -0.555737 -0.514660 -0.506203 -0.475832 -0.446751 -0.437599 -0.426191 -0.408657 -0.404725 -0.402222 -0.397579 -0.389963 -0.382952 -0.366609 -0.362986 -0.359737 -0.350077 -0.346430 -0.345782 -0.328989 -0.322840 -0.307283 -0.302331 -0.289114 -0.275753 -0.249714 -0.239014 -0.231992 -0.214850 -0.202734 -0.103493 -0.061116 -0.052842 -0.048936 -0.020690 0.001827 0.014410 0.075295 0.083912 0.094455 0.097206 0.102401 0.126873 0.133596 0.134265 0.138784 0.141413 0.150132 0.156816 0.161502 0.162530 0.171409 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22.760222 22.779256 41.501647 41.548509 217.699386 137.016886 29.116677 29.117292 15.955066 15.956221 15.956565 15.954951 15.954067 15.953529 15.954838 15.954567 15.954413 15.954277 15.953416 15.953639 15.956045 15.954213 21.398087 20.479101 20.497409 20.497683 2.578625 2.592365 1.889427 1.573031 2.246821 1.570519 1.719522 1.710723 1.932351 1.525507 1.826837 1.515569 1.516657 1.637209 1.601276 1.434851 1.293638 1.539593 1.496656 1.481905 1.424573 1.081993 1.286686 1.194099 1.456037 1.566756 1.201095 1.472746 1.332344 1.895603 1.517876 1.775812 1.820503 1.529569 1.707861 1.612709 1.859210 2.378740 1.147891 1.175870 1.773577 1.764644 2.306122 1.849226 1.398019 1.588937 1.452657 2.669297 1.856290 1.472455 1.718297 1.322929 1.286584 1.186845 1.788687 1.054197 1.244050 1.629629 1.392583 1.312044 1.766673 1.470706 1.064299 1.397365 1.462915 1.339487 1.098516 1.160652 1.377586 1.401905 1.558380 1.426414 2.010573 1.393003 1.425072 1.356113 1.634172 1.479734 1.328535 1.987288 1.426990 1.995381 2.065656 1.739494 1.473390 1.701051 1.570061 1.660523 1.740833 1.933967 2.025279 1.534327 1.844277 2.002282 1.667475 1.905111 1.842083 2.247480 1.977677 1.992313 1.778790 1.828720 1.902897 1.979865 2.435705 2.282071 2.074421 2.075230 2.485556 1.858439 2.458980 2.184506 3.258721 2.912728 2.409866 2.574937 2.951686 2.776378 2.244789 3.030301 2.487980 2.342730 2.527557 2.635561 2.772744 2.351238 2.463714 2.753175 2.526584 3.016300 2.578725 2.841395 2.802972 3.077074 2.677605 2.930819 2.985134 2.973128 2.759874 3.049653 2.849565 2.621963 2.989421 2.821957 3.374136 2.928338 3.090780 2.883242 2.533421 2.674132 2.789112 2.594137 2.772739 2.734309 2.921453 2.955314 5.170034 5.057126 16.518896 16.514888 16.580765 34.859296 57.411361 57.405972 57.414414 57.408232 57.407618 57.408461 57.404830 57.397043 57.394020 57.388942 57.393672 57.397689 57.381902 57.384365 105.845698 105.844226 561.917938 1.144908678269D+03 PT1747.600S Sun Dec 3 12:16:43 2017 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 C C C C C C C C C C C C C C H H H H H H H H H H H -0.004621 -0.404508 -0.183868 0.316899 0.333830 -0.557786 -0.024218 0.325892 -0.338870 0.121222 -0.361093 -0.864009 -0.368470 -0.374281 -0.214872 -0.209542 -0.155313 0.275523 0.265271 0.260748 0.261864 0.234938 0.236462 0.270265 0.268676 0.259131 0.259372 0.371357 0.00000 -9.98028 -9.93529 -9.93172 -9.93156 -9.93126 -9.93025 -9.92640 -9.92474 -9.92298 -9.91981 -9.91910 -9.91858 -9.18976 -7.01548 -7.00191 -7.00137 -0.99011 -0.94456 -0.81991 -0.79564 -0.77236 -0.72498 -0.70414 -0.69923 -0.68449 -0.64464 -0.59922 -0.57336 -0.56667 -0.55574 -0.51466 -0.50620 -0.47583 -0.44675 -0.43760 -0.42619 -0.40866 -0.40473 -0.40222 -0.39758 -0.38996 -0.38295 -0.36661 -0.36299 -0.35974 -0.35008 -0.34643 -0.34578 -0.32899 -0.32284 -0.30728 -0.30233 -0.28911 -0.27575 -0.24971 -0.23901 -0.23199 -0.21485 -0.20273 -0.10349 -0.06112 -0.05284 -0.04894 -0.02069 0.00183 0.01441 0.07530 0.08391 0.09445 0.09721 0.10240 0.12687 0.13360 0.13427 0.13878 0.14141 0.15013 0.15682 0.16150 0.16253 0.17141 0.18054 0.19767 0.20938 0.22105 0.22647 0.24024 0.25068 0.25316 0.25939 0.27538 0.28501 0.28712 0.29441 0.30180 0.31149 0.31724 0.32665 0.33622 0.34109 0.34356 0.35010 0.35635 0.36183 0.36400 0.36679 0.37863 0.38056 0.38872 0.39150 0.40110 0.40382 0.41284 0.41417 0.42481 0.42968 0.45311 0.45803 0.46487 0.48665 0.49000 0.50233 0.51280 0.52529 0.53302 0.53862 0.54590 0.57537 0.60433 0.61159 0.62421 0.62973 0.64419 0.66538 0.67859 0.68338 0.69807 0.70108 0.72659 0.73131 0.76801 0.79513 0.80323 0.81297 0.83717 0.85707 0.89058 0.90345 0.91775 0.93120 0.94516 0.95356 0.96436 0.98127 0.98284 1.03203 1.03643 1.04463 1.06238 1.07636 1.08661 1.10845 1.11822 1.16040 1.16868 1.20618 1.22304 1.26637 1.33468 1.34397 1.43825 1.44924 1.66340 1.70429 5.86738 5.89893 5.90256 8.79790 22.24288 22.38348 22.49011 22.53497 22.55221 22.56412 22.59719 22.60687 22.63957 22.67025 22.68800 22.70867 22.76022 22.77926 41.50165 41.54851 217.69939 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71075 -18.81114 -18.75090 -9.99004 -9.98558 -9.98028 -9.93529 -9.93172 -9.93156 -9.93126 -9.93025 -9.92640 -9.92474 -9.92298 -9.91981 -9.91910 -9.91858 -9.18976 -7.01548 -7.00191 -7.00137 -0.99011 -0.94456 -0.81991 -0.79564 -0.77236 -0.72498 -0.70414 -0.69923 -0.68449 -0.64464 -0.59922 -0.57336 -0.56667 -0.55574 -0.51466 -0.50620 -0.47583 -0.44675 -0.43760 -0.42619 -0.40866 -0.40473 -0.40222 -0.39758 -0.38996 -0.38295 -0.36661 -0.36299 -0.35974 -0.35008 -0.34643 -0.34578 -0.32899 -0.32284 -0.30728 -0.30233 -0.28911 -0.27575 -0.24971 -0.23901 -0.23199 -0.21485 -0.20273 -0.10349 -0.06112 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0.03076 -0.08387 0.01036 0.05336 0.12957 -0.34187 0.00036 0.09499 0.33594 0.44670 -0.19492 -0.41051 0.11132 0.03685 0.37095 -0.26650 -0.67505 -0.22021 0.62414 0.74103 2.05729 0.32758 -0.33236 0.66868 -0.10541 0.55467 0.18525 -0.22165 -0.01175 0.06922 -0.23908 -0.24537 0.04615 0.24629 0.57132 0.24036 0.23650 0.15217 -0.82009 -0.12902 0.03491 -0.18100 -0.09581 0.04709 0.37743 -0.00056 -0.00200 0.00166 -0.00148 -0.01329 0.00173 -0.00417 -0.00454 -0.00334 -0.02245 0.00763 -0.03748 0.00044 -0.00569 -0.00049 0.02784 0.00026 -0.00631 -0.01690 -0.00023 -0.00035 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 0.97463 1.01035 1.08883 0.92820 1.78616 1.80185 1.79948 0.22859 0.22738 0.22799 0.71222 0.91190 0.87712 0.64491 0.94140 0.91874 1.13230 0.85944 0.94932 0.89626 1.00070 1.27580 1.17880 0.22554 0.50162 0.39237 1.13254 0.85915 0.97447 0.87702 1.34623 0.99954 1.01502 0.45417 0.29815 0.27744 1.17432 0.81390 0.74929 0.44976 0.89632 0.81851 0.90265 -0.07192 0.19054 -0.23333 1.17434 0.81399 0.74733 0.39244 0.90713 0.81651 0.87630 -0.05158 0.18160 -0.17308 1.17439 0.81391 0.75241 0.58625 0.90018 0.76859 0.93817 0.13944 0.20512 0.25255 1.17458 0.81370 0.78543 0.40631 0.93142 0.76108 0.78701 0.05795 0.15103 0.12613 1.17436 0.81388 0.75294 0.45975 0.89850 0.89792 0.80759 -0.07449 -0.20073 0.16089 1.17440 0.81397 0.75335 0.56636 0.92813 0.76374 0.91488 0.12943 0.21668 0.09015 1.17448 0.81389 0.77365 0.37449 0.79227 0.79786 0.92973 0.02339 0.17429 0.01775 1.17433 0.81410 0.74883 0.53896 0.90036 0.80808 0.92585 0.03948 0.23843 0.16503 1.17418 0.81433 0.71933 0.74810 0.89957 0.92428 0.91135 0.20309 0.22111 0.23764 1.17440 0.81396 0.75476 0.56491 0.92145 0.91262 0.77150 0.13798 0.11139 0.20199 1.17441 0.81399 0.75626 0.56128 0.89392 0.93281 0.77534 0.03956 0.21006 0.19485 1.17437 0.81408 0.75249 0.52377 0.89187 0.92320 0.80412 -0.03387 0.14869 0.22122 1.17438 0.81407 0.75246 0.53522 0.93058 0.89308 0.79497 0.12823 0.01802 0.17369 1.17454 0.81396 0.75373 0.65045 0.78218 0.92814 0.81279 -0.01526 0.01315 0.19463 0.51070 0.21259 0.51517 0.21550 0.51061 0.23281 0.50890 0.23040 0.50655 0.25912 0.50646 0.25838 0.51416 0.21178 0.50989 0.21343 0.51116 0.22971 0.51100 0.22920 0.48239 0.14562 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 C C C C C C C C C C C C C C H H H H H H H H H H H -0.047583 -0.412161 -0.233754 0.309958 0.315029 -0.531017 0.005373 0.309379 -0.351083 0.128201 -0.353445 -0.852981 -0.364971 -0.352489 -0.219928 -0.214699 -0.108295 0.276708 0.269328 0.256584 0.260705 0.234332 0.235156 0.274061 0.276679 0.259128 0.259798 0.371986 0.00000 -1.41447946e+00 -5.83124751e-01 1.31471949e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5952 -1.4822 0.0334 3.8889 -93.5077 -105.9142 -109.0365 4.5957 9.0195 3.4357 9.3117 -3.0947 -6.2170 4.5957 9.0195 3.4357 -287.4480 40.5466 -9.5018 -22.1204 33.9776 -72.2126 -60.6713 4.8484 3.6718 -8.3047 -7116.4635 -583.6993 -885.5816 179.6976 -376.7558 -33.8732 194.8476 -513.7381 197.7465 -1308.0481 -1454.3380 -269.4345 97.9463 -155.4053 -26.2291 0 -1149.6221278 3.291E-9 6.558E-5 6.9230576,-2.3008572,-4.6222004,3.4167603,6.7057575,2.5543393 C01 [X(C14H11Cl1O2)] -1.4144795 -0.5831248 0.0131472 @ -0.000053251 0.000027938 -0.000029598 -0.000060046 -0.000007169 -0.000009460 -0.000015509 -0.000076763 0.000128333 -0.000236271 -0.000057512 -0.000082808 -0.000001214 0.000003201 0.000018815 0.000175749 0.000007403 0.000040604 0.000192339 0.000196361 -0.000135794 -0.000082153 -0.000065968 -0.000020848 -0.000006241 0.000029088 0.000088859 0.000020921 -0.000003227 0.000002870 0.000041523 0.000013199 -0.000023112 0.000011128 -0.000005517 -0.000004817 0.000041513 -0.000048646 0.000044189 0.000135200 0.000003934 0.000011965 -0.000086903 0.000071430 -0.000043021 -0.000153186 0.000056514 -0.000052493 0.000148152 -0.000086870 0.000087675 -0.000044029 -0.000007611 -0.000005739 0.000007918 -0.000032840 -0.000020188 -0.000011772 0.000009930 0.000009071 0.000005408 0.000002180 -0.000002376 -0.000016172 -0.000021134 -0.000008268 -0.000028344 0.000009093 0.000009379 0.000019574 -0.000001615 -0.000002683 -0.000025828 0.000006429 -0.000011723 0.000005079 -0.000018776 0.000007372 0.000029941 -0.000000005 -0.000001924 -0.000013527 -0.000003046 0.000005718 235.6015999999999 AuxInfo=1/0/N:12,13,14,9,15,16,11,6,5,8,4,17,10,7,1,2,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28ClOO1C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s3s4;s7;s4;s2s5;s9s10;s5;s8;s8;s13;s14;s1s15s16;s6;s9;s11;s12;s12;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000223486 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H11ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.6015999999999 0 1 AuxInfo=1/0/N:12,13,14,9,15,16,11,6,5,8,4,17,10,7,1,2,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28ClOO1C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s3s4;s7;s4;s2s5;s9s10;s5;s8;s8;s13;s14;s1s15s16;s6;s9;s11;s12;s12;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7315.inp" -scrdir="/scratch/" chk=000223486-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 000223486 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 12 12 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 12.0000000 12.0000000 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 0 0 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| 0.000204 0.000076 0.029019 0.009593 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.306065e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1150.3293257494 200 464 200 64 64 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 0 235.6015999999999 AuxInfo=1/0/N:12,13,14,9,15,16,11,6,5,8,4,17,10,7,1,2,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28ClOO1C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s3s4;s7;s4;s2s5;s9s10;s5;s8;s8;s13;s14;s1s15s16;s6;s9;s11;s12;s12;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.531667 0.000000 6.803805 6.423693 0.000000 7.071765 4.225596 2.404983 0.000000 9.444732 2.475591 4.238828 2.476840 0.000000 8.383475 3.727924 2.847332 1.422098 1.407080 0.000000 6.140398 5.719248 1.274669 1.495092 3.815361 2.500191 0.000000 4.636709 6.651251 2.400196 2.606747 5.057777 3.851067 1.506170 0.000000 6.988543 3.687748 3.673081 1.423029 2.855189 2.447185 2.568098 3.098053 0.000000 9.342108 1.401121 5.043418 2.825990 1.428431 2.424587 4.318976 5.291577 2.437185 0.000000 8.211398 2.392446 4.825872 2.454838 2.478889 2.817073 3.845727 4.492148 1.405623 1.413012 0.000000 10.839315 2.944286 5.212721 3.876093 1.518426 2.559453 5.056025 6.392322 4.373472 2.558211 3.865126 0.000000 4.103106 6.610027 3.646924 3.115426 5.374119 4.382129 2.570703 1.420779 3.153280 5.356956 4.408610 6.759789 0.000000 4.101023 7.935810 2.855469 3.834256 6.280757 5.006044 2.509926 1.420767 4.345321 6.570134 5.750407 7.564258 2.447781 0.000000 2.790567 7.840961 4.810845 4.512157 6.762705 5.794149 3.859771 2.462577 4.403964 6.650864 5.596615 8.154542 1.412024 2.830865 0.000000 2.793363 8.988149 4.239095 5.035354 7.504940 6.280486 3.818163 2.462475 5.322063 7.662780 6.704580 8.835167 2.834444 1.408481 2.465619 0.000000 1.822014 8.922460 5.022929 5.282588 7.686451 6.585286 4.318648 2.814702 5.320415 7.672806 6.614686 9.069392 2.426162 2.423359 1.408286 1.410486 0.000000 8.675274 4.638776 2.510378 2.161167 2.174446 1.095771 2.655324 4.100047 3.428405 3.428353 3.912289 2.782883 4.818771 5.089109 6.204619 6.418391 6.867170 0.000000 6.158642 4.554203 4.014041 2.189084 3.948998 3.444359 2.811402 2.807060 1.094386 3.425428 2.162894 5.467164 2.677697 3.921472 3.719156 4.692158 4.583842 4.335700 0.000000 8.441746 2.579610 5.797450 3.456191 3.456270 3.910170 4.749399 5.179466 2.187030 2.162740 1.093704 4.720423 4.914559 6.388100 5.932054 7.199637 6.978728 5.005416 2.514171 0.000000 10.930417 4.027763 4.900333 4.076910 2.166824 2.656397 4.997352 6.408177 4.881297 3.469127 4.644954 1.101770 6.918734 7.481127 8.319137 8.794959 9.139465 2.419772 5.957425 5.595478 0.000000 11.262064 2.961700 6.004015 4.529637 2.192856 3.297662 5.749533 6.982464 4.896600 2.903419 4.243192 1.108932 7.162327 8.235937 8.515953 9.441587 9.540722 3.555498 5.975235 4.985602 1.776021 0.000000 11.588930 2.956830 5.847306 4.534244 2.191827 3.296354 5.736846 7.103314 4.895034 2.899486 4.235093 1.108952 7.542869 8.215240 8.939262 9.513429 9.810016 3.545210 5.961273 4.968153 1.774880 1.793394 0.000000 4.957048 5.821721 3.976280 2.837126 4.764276 3.969577 2.805398 2.185724 2.700920 4.645557 3.752082 6.131348 1.094442 3.443362 2.166523 3.928465 3.415830 4.539027 2.429616 4.243651 6.389931 6.406974 6.955534 0.000000 4.971897 8.226667 2.552342 4.084894 6.410130 5.085492 2.676771 2.168007 4.787299 6.847634 6.161076 7.590586 3.432500 1.094626 3.925066 2.178884 3.423667 5.007470 4.502713 6.873485 7.402266 8.363778 8.166774 4.339297 0.000000 2.918422 8.092507 5.767349 5.192221 7.255575 6.425327 4.751125 3.457036 4.904663 7.012464 5.930234 8.635535 2.184827 3.924241 1.093589 3.452504 2.177300 6.910239 4.206192 6.130009 8.875434 8.878375 9.447127 2.504895 5.018316 0.000000 2.922013 9.974097 4.915650 5.980017 8.444885 7.186902 4.692314 3.457299 6.305650 8.641816 7.690698 9.745894 3.927938 2.183076 3.452163 1.093554 2.179170 7.248892 5.662812 8.176117 9.652817 10.400494 10.388803 5.021902 2.527404 4.348918 0.000000 11.284459 0.989878 6.727602 4.707364 2.534462 3.924714 6.172523 7.237014 4.418482 1.986929 3.239456 2.444496 7.280037 8.514737 8.561719 9.635207 9.631883 4.669889 5.368522 3.554194 3.541977 2.317759 2.307444 6.490263 8.732442 8.843165 10.611914 0.000000 C14H11ClO2 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 0 235.6015999999999 AuxInfo=1/0/N:12,13,14,9,15,16,11,6,5,8,4,17,10,7,1,2,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28ClOO1C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s3s4;s7;s4;s2s5;s9s10;s5;s8;s8;s13;s14;s1s15s16;s6;s9;s11;s12;s12;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1610328 0.1632710 0.1477192 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= 7126 LenP2D= 23519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.39D-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 -1149.32683366351 -1148.59948800282 0.727345660688 -1149.28165501240 -0.682167009572 -1149.59762298434 -0.315967971941 -1149.60328857981 -0.005665595469 -1149.62068067102 -0.017392091215 -1149.62171090356 -0.001030232539 -1149.62187462273 -0.000163719172 -1149.62194180309 -0.000067180362 -1149.62197711621 -0.000035313120 -1149.62200330617 -0.000026189954 -1149.62200512371 -0.000001817545 -1149.62207715227 -0.000072028558 -1149.62207728166 -0.000000129385 -1149.62207731343 -0.000000031776 -1149.62207743396 -0.000000120533 -1149.62207744896 -0.000000014993 -1149.62207744992 -0.000000000966 -1149.62207745003 -0.000000000104 -1149.62207745006 -0.000000000027 -1149.62207745 20 1.144908790375e+03 -5.000222123539e+03 1.555361929965e+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=206083709. 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= 1.00D-14 1.15D-09 XBig12= 6.63D+02 1.45D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.00D-14 1.15D-09 XBig12= 1.73D+02 2.55D+00. 84 vectors produced by pass 2 Test12= 1.00D-14 1.15D-09 XBig12= 6.21D-01 1.49D-01. 84 vectors produced by pass 3 Test12= 1.00D-14 1.15D-09 XBig12= 6.75D-04 3.64D-03. 69 vectors produced by pass 4 Test12= 1.00D-14 1.15D-09 XBig12= 1.09D-07 2.94D-05. 11 vectors produced by pass 5 Test12= 1.00D-14 1.15D-09 XBig12= 1.12D-11 2.70D-07. 3 vectors produced by pass 6 Test12= 1.00D-14 1.15D-09 XBig12= 2.20D-15 6.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 419 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.169 -0.665 158.588 10.474 -3.964 87.017 496.189 -14.877 380.193 23.913 -12.693 149.018 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1514.800S Sun Dec 3 12:23:11 2017 -100.71076 -18.81114 -18.75090 -9.99005 -9.98558 -9.98027 -9.93528 -9.93171 -9.93155 -9.93125 -9.93024 -9.92639 -9.92474 -9.92298 -9.91980 -9.91910 -9.91857 -9.18977 -7.01549 -7.00192 -7.00138 -0.99011 -0.94456 -0.81991 -0.79563 -0.77236 -0.72498 -0.70414 -0.69922 -0.68449 -0.64464 -0.59921 -0.57336 -0.56667 -0.55574 -0.51466 -0.50620 -0.47583 -0.44675 -0.43760 -0.42619 -0.40866 -0.40472 -0.40222 -0.39757 -0.38996 -0.38295 -0.36661 -0.36298 -0.35974 -0.35008 -0.34643 -0.34578 -0.32899 -0.32284 -0.30728 -0.30233 -0.28911 -0.27575 -0.24971 -0.23901 -0.23199 -0.21485 -0.20273 -0.10349 -0.06112 -0.05284 -0.04894 -0.02069 0.00183 0.01441 0.07530 0.08393 0.09447 0.09721 0.10239 0.12688 0.13360 0.13427 0.13878 0.14142 0.15014 0.15682 0.16151 0.16254 0.17141 0.18055 0.19769 0.20940 0.22106 0.22650 0.24025 0.25070 0.25318 0.25943 0.27545 0.28503 0.28712 0.29441 0.30177 0.31150 0.31725 0.32665 0.33622 0.34112 0.34357 0.35012 0.35632 0.36182 0.36403 0.36676 0.37863 0.38055 0.38875 0.39148 0.40115 0.40383 0.41284 0.41417 0.42482 0.42970 0.45312 0.45800 0.46485 0.48662 0.48999 0.50231 0.51279 0.52527 0.53303 0.53865 0.54593 0.57535 0.60432 0.61160 0.62418 0.62974 0.64419 0.66537 0.67855 0.68338 0.69807 0.70107 0.72661 0.73125 0.76799 0.79512 0.80322 0.81294 0.83715 0.85708 0.89057 0.90346 0.91780 0.93121 0.94515 0.95357 0.96436 0.98125 0.98283 1.03203 1.03643 1.04464 1.06239 1.07638 1.08662 1.10843 1.11820 1.16037 1.16871 1.20618 1.22307 1.26639 1.33466 1.34397 1.43825 1.44924 1.66340 1.70428 5.86734 5.89890 5.90255 8.79787 22.24288 22.38349 22.49011 22.53497 22.55222 22.56412 22.59719 22.60688 22.63957 22.67026 22.68800 22.70867 22.76023 22.77926 41.50165 41.54851 217.69938 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 C C C C C C C C C C C C C C H H H H H H H H H H H -0.047571 -0.412198 -0.233750 0.310039 0.315048 -0.531226 0.005304 0.309512 -0.350957 0.128396 -0.353566 -0.852977 -0.364978 -0.352546 -0.219936 -0.214630 -0.108371 0.276759 0.269254 0.256618 0.260702 0.234312 0.235142 0.274005 0.276717 0.259131 0.259789 0.371981 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 C C C C C C C C C C C C C C -0.047571 -0.040217 -0.233750 0.310039 0.315048 -0.254468 0.005304 0.309512 -0.081703 0.128396 -0.096948 -0.122821 -0.090973 -0.075829 0.039194 0.045159 -0.108371 0.00000 1.39925600e+00 -5.44643015e-01 2.94535305e-01 2.92169198e+02 -6.64908347e-01 1.58587927e+02 1.04739214e+01 -3.96420242e+00 8.70167555e+01 -12.5791 -6.5182 -1.9676 -0.0021 -0.0009 0.0009 30.6521 46.3042 63.0178 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 30.5638 46.2963 63.0137 94.7273 132.1399 144.5586 175.1542 189.3226 205.7092 251.6801 289.2654 292.0080 324.2479 346.2529 355.5660 404.8208 413.5880 443.3405 461.6909 487.0313 533.7539 539.5941 577.7557 621.4997 630.7884 679.8749 711.8224 727.5107 742.7291 763.6193 830.4163 837.7729 839.3998 853.5430 926.8776 956.9789 962.3087 972.6103 979.9755 992.6258 1005.1017 1045.6627 1071.2691 1107.7519 1108.7856 1134.5505 1151.4050 1183.1619 1196.7144 1253.5784 1290.4084 1296.3415 1305.8074 1367.6244 1388.7652 1393.3695 1401.9934 1419.2652 1471.2908 1471.8425 1478.1586 1495.8570 1528.2665 1577.8891 1584.1578 1592.9381 1628.3515 2956.6170 3025.7001 3094.2212 3144.0722 3147.5352 3152.1876 3155.1598 3172.4438 3174.4885 3176.8237 3573.5131 4.9637 6.5159 4.6669 8.8551 2.2358 1.5643 6.3818 2.8862 6.7981 7.2667 5.3225 4.0081 6.1557 7.8445 1.1600 4.3046 3.2948 2.8212 4.7915 4.2063 4.6490 4.6779 4.4775 7.0273 7.1087 4.1421 6.3267 3.8858 5.0736 3.0626 1.5267 2.6152 1.3987 2.0043 1.4536 1.6438 1.8857 1.3443 1.3575 2.4796 2.9003 1.5182 2.7983 1.5666 1.4596 2.2996 1.3165 1.1278 2.8789 2.1595 1.3415 1.3594 3.8645 5.4789 2.4488 3.9234 1.6443 3.2604 2.1155 1.6190 1.0491 2.1616 10.9520 7.3902 6.3229 6.3288 6.8028 1.0403 1.0981 1.0944 1.0917 1.0891 1.0884 1.0888 1.0963 1.0965 1.0975 1.0654 0.0027 0.0082 0.0109 0.0468 0.0230 0.0193 0.1154 0.0610 0.1695 0.2712 0.2624 0.2014 0.3813 0.5541 0.0864 0.4156 0.3321 0.3267 0.6018 0.5878 0.7804 0.8025 0.8806 1.5993 1.6665 1.1281 1.8887 1.2118 1.6490 1.0522 0.6203 1.0815 0.5806 0.8603 0.7358 0.8870 1.0288 0.7493 0.7681 1.4395 1.7263 0.9780 1.8921 1.1327 1.0573 1.7440 1.0283 0.9302 2.4292 1.9994 1.3162 1.3459 3.8824 6.0378 2.7826 4.4879 1.9042 3.8695 2.6982 2.0664 1.3505 2.8498 15.0710 10.8407 9.3489 9.4617 10.6276 5.3578 5.9228 6.1734 6.3584 6.3569 6.3716 6.3859 6.5007 6.5106 6.5257 8.0162 1.1723 0.3805 0.1049 4.8081 0.2064 0.0463 3.4882 2.7514 1.0104 3.6636 0.9147 3.5765 2.8718 2.5250 124.5058 1.0392 1.2385 17.0419 31.3383 29.5804 6.0272 0.3540 6.9940 0.8786 15.7475 11.8665 5.9009 0.8556 23.8578 56.4466 31.6927 26.6658 9.1098 39.0276 14.8275 19.8867 17.0118 5.5037 3.7125 17.1126 23.9713 7.5525 57.1851 9.6841 9.1862 130.0136 233.2012 19.1080 62.5522 69.4453 40.3543 43.8866 268.4985 13.1243 23.9344 19.8498 35.7794 17.9369 28.5414 27.2077 16.0801 38.0758 141.4311 11.9686 81.8101 133.3878 61.5958 37.0256 20.8914 8.0985 4.8053 8.7338 0.0190 0.1049 3.3184 6.1310 2.3676 69.4384 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.03 0.15 0.02 0.01 0.08 -0.01 0.00 -0.15 0.00 0.00 -0.10 -0.03 -0.02 0.10 -0.03 -0.02 0.03 0.00 0.00 -0.13 0.00 -0.01 -0.11 0.05 0.04 -0.18 0.01 0.01 0.02 0.05 0.04 -0.13 -0.08 -0.06 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