Gaussian 09 GINC-KIMIK2063 CBGUSER 000259271 EM64L-G09RevD.01 21-Feb-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 291.6250999999998 0 1 AuxInfo=1/0/N:21,19,15,7,14,12,13,20,9,8,18,11,10,17,16,1,5,6,4,2,3/E:(20,21)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:32ClO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s2s3;;s7;s7;s8;s9s10;s8;s10;s9;s11;s5s12;s1s13s16;s6s14;s15s18;s4s5;s20;s7;s7;s12;s13;s14;s15;s19;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10009.inp" -scrdir="/scratch/" chk=000259271.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 000259271 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 35 16 16 16 14 14 12 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 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 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 2 2 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 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 R30 R31 R32 R33 R34 1 2 3 4 5 5 5 6 7 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 18 19 20 21 21 21 17 6 6 20 16 20 29 18 8 9 22 23 10 12 11 14 11 13 15 16 24 17 25 18 26 19 27 17 19 28 21 30 31 32 1.7245 1.2213 1.2209 1.2116 1.4202 1.4236 1.0263 1.478 1.5107 1.5097 1.1089 1.1089 1.4308 1.3807 1.4354 1.3797 1.4646 1.3871 1.389 1.4163 1.0977 1.4004 1.091 1.4135 1.0938 1.4027 1.0887 1.4157 1.3998 1.0961 1.5007 1.0991 1.1048 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 16 16 20 2 2 3 8 8 8 9 9 22 7 7 10 7 7 11 8 8 11 9 9 10 8 8 16 10 10 17 9 9 18 11 11 19 5 5 12 1 1 13 6 6 14 15 15 18 4 4 5 20 20 20 30 30 31 5 5 5 6 6 6 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 20 29 29 3 18 18 9 22 23 22 23 23 10 12 12 11 14 14 11 13 13 10 15 15 16 24 24 17 25 25 18 26 26 19 27 27 12 17 17 13 16 16 14 19 19 18 28 28 5 21 21 30 31 32 31 32 32 126.0434 116.586 117.3706 124.5731 117.6674 117.7596 103.0285 111.8271 111.8268 112.0709 112.0708 106.1704 110.1924 128.3795 121.4281 110.1906 129.0318 120.7776 108.438 120.2285 131.3335 108.1505 120.848 131.0015 118.9321 120.8448 120.2232 118.2078 121.3844 120.4079 117.5664 122.4277 120.0059 118.6453 121.1065 120.2482 121.6913 119.3746 118.9341 117.2713 120.4593 122.2695 118.6268 119.2045 122.1687 119.994 120.3484 119.6576 122.4947 124.3112 113.1941 112.7554 109.7484 112.7629 106.6424 107.9301 106.643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 20 20 29 29 16 16 29 29 2 2 3 3 9 9 22 22 23 23 8 8 22 22 23 23 7 7 12 12 7 7 10 10 7 7 14 14 7 7 11 11 8 8 13 13 8 8 11 11 9 9 10 10 8 8 24 24 10 10 25 25 9 9 26 26 11 11 27 27 5 5 12 12 6 6 14 14 4 4 4 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 16 16 16 16 20 20 20 20 18 18 18 18 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 19 21 21 21 21 21 21 12 17 12 17 4 21 4 21 14 19 14 19 10 12 10 12 10 12 11 14 11 14 11 14 11 13 11 13 16 24 16 24 10 15 10 15 18 26 18 26 9 15 9 15 17 25 17 25 19 27 19 27 5 17 5 17 1 16 1 16 6 19 6 19 18 28 18 28 1 13 1 13 15 28 15 28 30 31 32 30 31 32 0.0033 -179.9972 -179.9986 0.0009 0.0039 -179.9993 -179.9942 0.0027 -179.9886 0.0114 0.0127 -179.9873 -0.0003 179.9998 -120.5405 59.4596 120.5397 -59.4602 0.0003 -179.9997 120.3735 -59.6264 -120.3725 59.6276 0.0002 -179.9998 -179.9999 0.0002 179.9999 0.0005 0.0 -179.9994 -0.0002 179.9999 179.9998 -0.0001 -179.9999 0.0004 0.0002 -179.9995 0.0 179.9999 179.9999 -0.0002 -0.0001 179.9998 179.9999 -0.0002 0.0 -179.9999 -179.9999 0.0002 179.9993 -0.0002 -0.0013 179.9993 -179.9999 -0.0001 0.0002 -180.0 179.9999 -0.0001 -0.0004 179.9996 0.0001 -179.9996 180.0 0.0003 0.0006 -179.9993 -179.9999 0.0002 179.9999 -0.0003 -0.0001 179.9996 118.68 -0.0421 -118.7698 -61.3168 179.9611 61.2334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 192 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 32 32 32 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= 11628 NPrTT= 59813 LenC2= 9531 LenP2D= 30714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.97D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00660 0.00757 0.00902 0.01008 0.01343 0.01380 0.01402 0.01424 0.01514 0.01559 0.01633 0.01710 0.01752 0.01821 0.01947 0.01985 0.02026 0.02071 0.02132 0.02143 0.02156 0.02169 0.02177 0.02185 0.04881 0.07080 0.07150 0.07492 0.08523 0.09313 0.09705 0.14342 0.15190 0.16000 0.16000 0.16000 0.16000 0.16006 0.16010 0.16033 0.18373 0.22110 0.22677 0.23249 0.23564 0.23812 0.24394 0.24618 0.24898 0.24999 0.25000 0.25000 0.25000 0.25013 0.25913 0.28249 0.30335 0.30577 0.31586 0.32717 0.32718 0.33043 0.33427 0.33778 0.33791 0.34011 0.34129 0.34389 0.34725 0.35002 0.35433 0.36012 0.37955 0.38525 0.41047 0.41193 0.41930 0.42610 0.43346 0.43498 0.44310 0.44919 0.46675 0.47064 0.48262 0.48556 0.58853 0.73725 0.94882 0.98460 RFO step: Lambda=-7.07216023D-06 EMin= 6.59736367D-03 1 2 0.00105876 0.00000064 0.00000049 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3.47174 2.44446 2.44528 2.38830 2.66890 2.65199 1.93865 2.79349 2.87761 2.87784 2.09222 2.09221 2.69867 2.64641 2.70814 2.64477 2.77326 2.66994 2.67346 2.69606 2.06343 2.64604 2.06586 2.67810 2.06576 2.66027 2.06863 2.70032 2.67567 2.06515 2.88426 2.08913 2.07654 2.08913 2.24184 2.00449 2.03685 2.16122 2.06263 2.05933 1.79577 1.95310 1.95311 1.95368 1.95369 1.85710 1.91712 2.24497 2.12110 1.91984 2.25684 2.10651 1.90152 2.09755 2.28412 1.89053 2.10591 2.28674 2.08008 2.13938 2.06372 2.05457 2.13088 2.09773 2.05228 2.14743 2.08347 2.07937 2.11136 2.09245 2.15095 2.07155 2.06069 2.06092 2.06988 2.15239 2.06995 2.07144 2.14179 2.08050 2.12755 2.07513 2.15573 2.14688 1.98058 1.94212 1.89521 1.94222 1.89878 1.88584 1.89882 -0.00006 3.14153 3.14154 -0.00006 0.00006 3.14151 -3.14153 -0.00008 3.14032 -0.00126 0.00157 -3.14001 0.00000 -3.14159 -2.10029 1.04130 2.10030 -1.04129 0.00000 3.14157 2.09989 -1.04172 -2.09990 1.04167 0.00000 -3.14159 3.14159 0.00000 3.14159 -0.00002 0.00000 3.14157 0.00000 3.14159 -3.14157 0.00001 -3.14156 0.00002 0.00001 3.14159 0.00000 -3.14158 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 -0.00001 3.14158 3.14157 -0.00002 3.14159 0.00000 0.00002 -3.14157 -3.14158 0.00001 0.00001 -3.14159 3.14157 -0.00003 -0.00001 3.14158 -0.00001 -3.14158 3.14158 0.00001 -0.00001 3.14159 3.14158 0.00000 -3.14157 0.00001 0.00003 -3.14158 2.08852 -0.00088 -2.09039 -1.05293 3.14085 1.05134 0.00030 -0.00003 0.00008 0.00013 0.00022 0.00020 -0.00014 0.00025 0.00007 0.00011 0.00003 0.00003 0.00020 0.00019 0.00019 -0.00011 -0.00008 0.00010 0.00034 0.00001 -0.00015 0.00019 0.00013 0.00030 0.00008 -0.00010 0.00012 0.00045 0.00027 0.00005 0.00004 0.00011 0.00017 0.00011 0.00043 -0.00020 -0.00023 -0.00048 0.00018 0.00030 -0.00015 0.00004 0.00004 0.00006 0.00006 -0.00004 0.00007 -0.00013 0.00006 0.00015 -0.00005 -0.00009 0.00003 -0.00004 0.00001 -0.00010 0.00003 0.00007 0.00006 0.00001 -0.00007 0.00001 0.00003 -0.00004 0.00018 -0.00011 -0.00007 -0.00003 0.00010 -0.00007 0.00006 0.00004 -0.00010 -0.00024 0.00021 0.00002 0.00009 0.00010 -0.00019 0.00009 -0.00007 -0.00002 0.00014 -0.00003 -0.00011 -0.00002 0.00007 -0.00002 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00014 -0.00014 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00000 -0.00004 0.00003 0.00000 -0.00004 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00046 -0.00025 -0.00010 0.00052 -0.00041 -0.00010 0.00047 -0.00037 -0.00098 0.00080 0.00018 0.00037 0.00040 -0.00076 0.00042 -0.00030 -0.00012 0.00030 -0.00006 -0.00024 -0.00014 0.00050 -0.00013 0.00015 -0.00053 0.00016 -0.00005 -0.00005 -0.00003 -0.00002 -0.00019 0.00011 -0.00022 0.00008 0.00137 0.00139 -0.00157 -0.00155 0.00001 0.00002 -0.00002 -0.00002 0.00004 0.00004 -0.00002 -0.00001 -0.00010 -0.00009 0.00007 0.00008 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00052 0.00010 -0.00034 0.00022 -0.00021 -0.00064 3.47275 2.44450 2.44543 2.38846 2.66925 2.65228 1.93838 2.79397 2.87781 2.87816 2.09229 2.09229 2.69910 2.64673 2.70854 2.64456 2.77304 2.67017 2.67411 2.69607 2.06307 2.64641 2.06619 2.67875 2.06597 2.66005 2.06894 2.70131 2.67625 2.06526 2.88437 2.08942 2.07698 2.08941 2.24317 2.00386 2.03616 2.15940 2.06335 2.06044 1.79519 1.95321 1.95321 1.95396 1.95396 1.85694 1.91741 2.24452 2.12125 1.92039 2.25666 2.10614 1.90161 2.09741 2.28416 1.89017 2.10603 2.28699 2.08027 2.13952 2.06339 2.05455 2.13103 2.09761 2.05300 2.14697 2.08321 2.07927 2.11188 2.09204 2.15085 2.07202 2.06032 2.05994 2.07068 2.15257 2.07032 2.07184 2.14103 2.08092 2.12726 2.07501 2.15603 2.14682 1.98034 1.94198 1.89571 1.94209 1.89893 1.88532 1.89898 -0.00011 3.14148 3.14151 -0.00008 -0.00013 -3.14156 3.14143 0.00000 -3.14149 0.00012 0.00001 -3.14157 0.00001 -3.14157 -2.10031 1.04129 2.10034 -1.04125 -0.00002 3.14156 2.09979 -1.04182 -2.09983 1.04174 0.00000 -3.14159 3.14158 0.00000 3.14158 -0.00001 0.00000 3.14159 0.00002 -3.14159 -3.14156 0.00002 -3.14157 0.00002 0.00000 -3.14159 -0.00001 -3.14159 3.14157 -0.00001 0.00000 3.14159 -3.14158 0.00001 -0.00003 3.14158 3.14155 -0.00003 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14159 -0.00002 0.00000 3.14157 0.00001 -3.14158 3.14159 0.00000 -0.00001 3.14159 3.14158 0.00000 3.14158 -0.00002 0.00001 -3.14159 2.08904 -0.00079 -2.09073 -1.05272 3.14064 1.05069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000481 0.000113 0.005228 0.001059 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.536111e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 5 5 5 6 7 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 18 19 20 21 21 21 17 6 6 20 16 20 29 18 8 9 22 23 10 12 11 14 11 13 15 16 24 17 25 18 26 19 27 17 19 28 21 30 31 32 1.8372 1.2936 1.294 1.2638 1.4123 1.4034 1.0259 1.4783 1.5228 1.5229 1.1072 1.1072 1.4281 1.4004 1.4331 1.3996 1.4675 1.4129 1.4147 1.4267 1.0919 1.4002 1.0932 1.4172 1.0932 1.4078 1.0947 1.4289 1.4159 1.0928 1.5263 1.1055 1.0989 1.1055 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 16 16 20 2 2 3 8 8 8 9 9 22 7 7 10 7 7 11 8 8 11 9 9 10 8 8 16 10 10 17 9 9 18 11 11 19 5 5 12 1 1 13 6 6 14 15 15 18 4 4 5 20 20 20 30 30 31 5 5 5 6 6 6 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 20 29 29 3 18 18 9 22 23 22 23 23 10 12 12 11 14 14 11 13 13 10 15 15 16 24 24 17 25 25 18 26 26 19 27 27 12 17 17 13 16 16 14 19 19 18 28 28 5 21 21 30 31 32 31 32 32 128.4482 114.8491 116.7027 123.8289 118.1801 117.9909 102.8903 111.9046 111.9049 111.9378 111.9379 106.4039 109.8427 128.6275 121.5298 109.9986 129.3072 120.6942 108.949 120.1807 130.8703 108.3194 120.6598 131.0207 119.1798 122.5774 118.2427 117.7185 122.0902 120.1913 117.5872 123.0388 119.374 119.1391 120.9722 119.8887 123.2405 118.6909 118.0686 118.0819 118.5955 123.3226 118.5994 118.6849 122.7157 119.2039 121.8997 118.8964 123.5142 123.007 113.4789 111.2755 108.5873 111.2811 108.7921 108.0509 108.7946 -DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 20 20 29 29 16 16 29 29 2 2 3 3 9 9 22 22 23 23 8 8 22 22 23 23 7 7 12 12 7 7 10 10 7 7 14 14 7 7 11 11 8 8 13 13 8 8 11 11 9 9 10 10 8 8 24 24 10 10 25 25 9 9 26 26 11 11 27 27 5 5 12 12 6 6 14 14 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 16 16 16 16 20 20 20 20 18 18 18 18 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 19 21 21 21 21 21 12 17 12 17 4 21 4 21 14 19 14 19 10 12 10 12 10 12 11 14 11 14 11 14 11 13 11 13 16 24 16 24 10 15 10 15 18 26 18 26 9 15 9 15 17 25 17 25 19 27 19 27 5 17 5 17 1 16 1 16 6 19 6 19 18 28 18 28 1 13 1 13 15 28 15 28 30 31 32 30 31 -0.0033 179.9966 179.9968 -0.0034 0.0034 -180.0045 180.0034 -0.0045 -180.0727 -0.0723 0.0901 -179.9095 0.0001 -179.9997 -120.3379 59.6623 120.3383 -59.6615 0.0 179.9987 120.315 -59.6863 -120.3155 59.6832 -0.0001 -179.9997 179.9997 0.0001 179.9998 -0.0013 0.0001 179.999 0.0 -180.0004 -179.9988 0.0008 -179.9981 0.001 0.0004 -180.0004 0.0001 -179.9995 179.9997 0.0001 -0.0003 180.0 -179.9998 0.0005 -0.0008 179.9994 179.9987 -0.0011 -180.0001 0.0 0.0009 -179.999 -179.9994 0.0003 0.0003 -179.9999 -180.0012 -0.0016 -0.0004 179.9991 -0.0004 -179.9994 179.9995 0.0004 -0.0004 179.9999 179.9995 -0.0002 180.0012 0.0003 0.0016 -179.9993 119.6634 -0.0505 -119.7707 -60.3287 179.9574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 291.6250999999998 AuxInfo=1/0/N:21,19,15,7,14,12,13,20,9,8,18,11,10,17,16,1,5,6,4,2,3/E:(20,21)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:32ClO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s2s3;;s7;s7;s8;s9s10;s8;s10;s9;s11;s5s12;s1s13s16;s6s14;s15s18;s4s5;s20;s7;s7;s12;s13;s14;s15;s19;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.985135 0.000000 10.211764 2.162108 0.000000 5.265966 11.004458 10.146360 0.000000 2.996882 10.573555 10.170259 2.312527 0.000000 9.476547 1.221348 1.220926 10.010399 9.760102 0.000000 5.985684 6.136863 5.236921 4.931586 5.076261 5.092156 0.000000 4.493665 6.989310 6.449115 4.099424 3.721825 6.089379 1.510704 0.000000 6.304973 4.701117 4.105591 6.303710 6.073940 3.737752 1.509680 2.364245 0.000000 3.961246 6.391097 6.303081 5.207750 4.231404 5.687134 2.412798 1.430796 2.348403 0.000000 5.271445 4.926623 4.941634 6.430299 5.672887 4.246378 2.415630 2.348969 1.435377 1.464568 0.000000 4.035100 8.369760 7.766340 2.774692 2.477141 7.457689 2.603600 1.380727 3.722045 2.452302 3.664029 0.000000 2.673577 7.371975 7.539904 5.301692 3.747616 6.811657 3.724323 2.443238 3.712495 1.387062 2.598499 2.849134 0.000000 7.616047 3.578331 2.728580 7.536678 7.442937 2.486802 2.608898 3.723391 1.379746 3.659131 2.447618 5.056005 4.975127 0.000000 5.857391 4.133835 4.739811 7.754397 6.793054 3.773607 3.732441 3.713103 2.456514 2.596885 1.389048 4.979706 3.291972 2.853664 0.000000 2.730055 9.160047 8.821392 2.912885 1.420218 8.366755 3.859753 2.409205 4.715897 2.812000 4.253274 1.416275 2.466255 6.093679 5.383122 0.000000 1.724464 8.695735 8.694488 4.316444 2.448217 8.059756 4.264917 2.769330 4.682627 2.391939 3.813719 2.439300 1.400410 6.031323 4.667104 1.415717 0.000000 8.009345 2.313581 2.314343 8.691183 8.316810 1.478019 3.846008 4.686743 2.388842 4.211238 2.768421 6.065463 5.340359 1.413453 2.427015 6.914505 6.581739 0.000000 7.258929 2.731749 3.570961 8.796410 8.051436 2.482549 4.290161 4.697007 2.797511 3.820114 2.401099 6.047556 4.671433 2.462559 1.402739 6.631687 6.026086 1.399821 0.000000 4.401289 11.369609 10.720848 1.211588 1.423596 10.456821 5.491417 4.381033 6.719252 5.223630 6.586263 3.002375 4.995995 8.034239 7.820456 2.534346 3.795155 9.067485 8.987156 0.000000 5.013963 12.831785 12.219594 2.402049 2.441621 11.939237 6.991921 5.852953 8.203745 6.597013 8.000268 4.481806 6.189089 9.527864 9.185510 3.809682 4.868529 10.537431 10.398679 1.500692 0.000000 6.542060 6.487763 5.387829 4.933280 5.372613 5.393755 1.108890 2.181185 2.183310 3.179471 3.183680 2.971298 4.420086 2.984013 4.431276 4.282847 4.839450 4.282070 4.870626 5.616017 7.095686 0.000000 6.542050 6.487706 5.387916 4.933223 5.372615 5.393759 1.108891 2.181182 2.183310 3.179463 3.183674 2.971296 4.420076 2.984019 4.431270 4.282843 4.839442 4.282071 4.870623 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29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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0.22726 0.22781 0.22752 0.84846 0.76669 0.92092 0.79306 0.66900 0.96513 1.13259 0.85894 0.98127 0.90491 1.17115 1.13187 1.04897 0.31315 0.29070 0.35722 1.13259 0.85894 0.98126 0.90453 1.35832 0.94471 1.04952 0.42315 0.17883 0.35780 1.13242 0.85926 0.97086 0.83904 1.28443 1.12569 1.01052 0.37465 0.24829 0.37013 1.15916 0.83112 0.82148 0.76003 0.96175 0.98896 1.16255 0.14292 0.15928 0.49226 1.15949 0.83052 0.90006 0.56310 1.02990 0.97089 0.98353 0.17966 0.05913 0.29601 1.17417 0.81413 0.71992 0.69106 0.86252 0.91717 0.93617 0.18441 0.15055 0.25159 1.17436 0.81365 0.75362 0.42842 0.93813 0.90018 0.75923 -0.13047 -0.18529 0.21293 1.17436 0.81370 0.75393 0.41497 0.93024 0.90381 0.76518 -0.12365 -0.18963 0.21205 1.17429 0.81370 0.75227 0.43934 0.91225 0.92744 0.79668 -0.06627 -0.22022 0.21995 1.17435 0.81366 0.75849 0.44715 0.92345 0.92908 0.76101 -0.05568 -0.15149 0.21316 1.17426 0.81389 0.74224 0.62347 0.92731 0.95397 0.77670 0.10053 0.23173 0.22506 1.17429 0.81396 0.74599 0.53829 0.90541 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34.0737 0.1555 60.1107 -47.5527 -0.0914 35.4543 26.0267 -0.0039 0.0177 -11282.2123 -1794.5330 -143.7189 -319.1878 -0.9458 -179.7859 -1.1124 -0.7191 -1.1974 -2273.7054 -1768.1936 -331.9428 -0.7337 -0.3118 -55.9652 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 0 0 0 0 291.6250999999998 AuxInfo=1/0/N:21,19,15,7,14,12,13,20,9,8,18,11,10,17,16,1,5,6,4,2,3/E:(20,21)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:32ClO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s2s3;;s7;s7;s8;s9s10;s8;s10;s9;s11;s5s12;s1s13s16;s6s14;s15s18;s4s5;s20;s7;s7;s12;s13;s14;s15;s19;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.165555 0.000000 10.414466 2.282845 0.000000 5.341202 11.268454 10.379848 0.000000 3.009637 10.686339 10.275435 2.350601 0.000000 9.622053 1.293551 1.293988 10.215271 9.822214 0.000000 6.124135 6.240364 5.295421 5.105766 5.126205 5.127523 0.000000 4.619251 7.088628 6.522348 4.247586 3.754237 6.127510 1.522766 0.000000 6.444860 4.788643 4.163988 6.481764 6.121100 3.759285 1.522888 2.381738 0.000000 4.097013 6.469420 6.372612 5.338991 4.253525 5.710481 2.415476 1.428076 2.351489 0.000000 5.404527 5.002271 5.010972 6.581512 5.701527 4.265688 2.421919 2.356732 1.433085 1.467544 0.000000 4.138350 8.489003 7.858217 2.895832 2.497824 7.516722 2.634854 1.400421 3.760125 2.468248 3.690353 0.000000 2.785262 7.451636 7.630628 5.408558 3.751730 6.847763 3.754003 2.462583 3.738869 1.412873 2.619813 2.870841 0.000000 7.771735 3.653072 2.765813 7.741759 7.511842 2.489840 2.641642 3.761524 1.399551 3.680792 2.461727 5.115551 5.016617 0.000000 5.990281 4.178014 4.812581 7.922808 6.833846 3.779950 3.764236 3.745069 2.474457 2.623067 1.414732 5.027869 3.320590 2.868955 0.000000 2.816034 9.277074 8.924870 2.979843 1.412322 8.429717 3.900290 2.438211 4.761227 2.842952 4.289263 1.426695 2.490153 6.159215 5.436110 0.000000 1.837167 8.777839 8.780000 4.391762 2.444236 8.095309 4.289176 2.782096 4.705698 2.407738 3.829673 2.448644 1.400225 6.071877 4.694840 1.428947 0.000000 8.156023 2.380030 2.378053 8.888478 8.375790 1.478250 3.879460 4.723256 2.409195 4.234357 2.787478 6.122077 5.376799 1.417191 2.435495 6.976011 6.617064 0.000000 7.397561 2.770620 3.651476 8.988490 8.106272 2.489842 4.336557 4.741826 2.831002 3.852940 2.433676 6.109647 4.707177 2.486411 1.407753 6.695859 6.061743 1.415904 0.000000 4.371490 11.547454 10.892810 1.263832 1.403374 10.584993 5.608173 4.463908 6.827258 5.278214 6.658041 3.068445 5.014658 8.170439 7.900643 2.535542 3.789629 9.186894 9.091446 0.000000 4.919248 13.013482 12.411795 2.455277 2.450663 12.078621 7.132206 5.951136 8.326385 6.655268 8.075518 4.567675 6.197519 9.681048 9.260407 3.824940 4.857690 10.665560 10.500825 1.526283 0.000000 6.677440 6.590414 5.437082 5.113244 5.428435 5.427450 1.107153 2.191465 2.191988 3.180030 3.186365 3.002174 4.447685 3.012419 4.458500 4.323013 4.863673 4.311968 4.913115 5.746643 7.256640 0.000000 6.677447 6.590763 5.437624 5.113266 5.428436 5.427412 1.107152 2.191468 2.191988 3.180035 3.186368 3.002174 4.447688 3.012402 4.458500 4.323014 4.863676 4.311943 4.913104 5.746662 7.256622 1.773108 0.000000 4.984388 9.117116 8.238943 2.159451 2.726405 8.055907 2.951276 2.190928 4.328525 3.471225 4.546626 1.091918 3.962450 5.583174 5.934344 2.168434 3.432648 6.737337 6.906427 2.755123 4.272963 3.068765 3.068772 0.000000 2.894832 7.344581 7.849204 6.436714 4.611079 6.922480 4.613375 3.467154 4.293072 2.198277 2.959628 3.963825 1.093207 5.419310 3.177438 3.472052 2.166867 5.500778 4.577183 5.943435 7.014283 5.325496 5.325500 5.055235 0.000000 8.636291 3.968754 2.414238 7.996842 8.070858 2.683312 2.971831 4.343942 2.195901 4.546895 3.471870 5.596440 5.932229 1.093155 3.961286 6.782134 6.876977 2.173296 3.462278 8.574336 10.099835 3.094184 3.094162 5.874707 6.425327 0.000000 5.556670 4.832941 5.780500 8.258601 6.880435 4.659303 4.610479 4.280535 3.471695 2.946099 2.189458 5.411743 3.158338 3.963626 1.094671 5.540746 4.553113 3.430081 2.171615 8.069545 9.331084 5.323901 5.323906 6.411525 2.661850 5.055881 0.000000 8.048598 2.411307 3.960735 10.020456 9.023345 2.675238 5.429272 5.783222 3.922872 4.793036 3.439695 7.129996 5.477018 3.458693 2.191338 7.622415 6.866562 2.166677 1.092828 10.066856 11.444542 5.988423 5.988410 7.961888 5.163041 4.335706 2.530823 0.000000 2.419045 11.210074 10.971546 3.232102 1.025891 10.427065 5.952988 4.503356 6.808701 4.742077 6.209543 3.377164 3.949202 8.208228 7.209117 2.065148 2.549934 8.959187 8.545928 2.077453 2.519278 6.305627 6.305613 3.733127 4.620960 8.847259 7.102431 9.393793 0.000000 4.796790 13.310589 12.807568 3.179327 2.754665 12.419752 7.579906 6.335607 8.699937 6.916838 8.352583 4.999128 6.336357 10.067116 9.474321 4.115215 4.975768 10.990947 10.748718 2.185458 1.105521 7.846165 7.641175 4.823196 7.071469 10.536730 9.470855 11.657212 2.568776 0.000000 6.001523 13.654998 12.895123 2.565069 3.369779 12.658954 7.601398 6.566936 8.901293 7.424421 8.798201 5.166593 7.106775 10.212797 10.046813 4.657846 5.813056 11.284600 11.231864 2.146210 1.098858 7.631960 7.632137 4.658089 7.979747 10.531254 10.198562 12.212260 3.588540 1.792298 0.000000 4.795492 13.310247 12.807434 3.179948 2.754082 12.419710 7.580059 6.335536 8.699910 6.916468 8.352292 4.999114 6.335676 10.067155 9.473895 4.114771 4.974980 10.990838 10.748400 2.185527 1.105519 7.641597 7.846316 4.823506 7.070628 10.536925 9.470250 11.656819 2.567642 1.789346 1.792324 0.000000 0.7253879 0.1119389 0.0970934 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= 222 222 224 224 224 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11628 NPrTT= 59813 LenC2= 9492 LenP2D= 30528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.20D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 223 223 223 224 224 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1371.64467616776 -1370.96378556381 0.680890603945 -1369.24468607708 1.719099486739 -1371.91049725704 -2.665811179964 -1372.08482775671 -0.174330499670 -1372.10165280776 -0.016825051052 -1372.12472631790 -0.023073510140 -1372.13448529600 -0.009758978099 -1372.13597267399 -0.001487377990 -1372.13607648415 -0.000103810158 -1372.13610263909 -0.000026154937 -1372.13611424000 -0.000011600915 -1372.13612144859 -0.000007208594 -1372.13612276567 -0.000001317074 -1372.13616120336 -0.000038437694 -1372.13616561195 -0.000004408586 -1372.13616515373 0.000000458216 -1372.13616563334 -0.000000479608 -1372.13616568032 -0.000000046982 -1372.13616568079 -0.000000000469 -1372.13616568101 -0.000000000215 -1372.13616568109 -0.000000000080 -1372.13616568106 0.000000000031 -1372.13616568 23 1.367820027141e+03 -6.488832908111e+03 2.114938943652e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194294 IEndB= 194294 NGot= 402653184 MDV= 402533371 LenX= 402533371 LenY= 402475330 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.94424940e+00 -9.03714683e-01 -1.46188674e-03 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 17 8 8 8 7 7 6 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 -0.032488001 -0.037700705 -0.000054794 0.064357499 -0.072178416 -0.000111175 0.018801277 0.095555929 0.000150130 0.028522104 0.067907893 0.000089307 -0.000377541 0.002911124 0.000004044 -0.068669691 -0.020451050 -0.000032534 -0.001395705 0.007340420 0.000008770 0.010489728 -0.006892589 -0.000008300 -0.009736935 -0.006379203 -0.000009193 0.010078916 0.016448634 0.000023294 -0.012940228 0.012843506 0.000016611 -0.004213853 0.013327939 0.000017420 -0.002651022 -0.008436488 -0.000011588 0.011791267 0.007333397 0.000011509 0.007174047 -0.008716201 -0.000010325 -0.014915915 0.005048668 0.000004506 0.025271369 0.022648367 0.000033981 -0.007747189 0.003868338 0.000001940 0.007659004 -0.013578323 -0.000018706 -0.017171322 -0.068566921 -0.000088103 -0.019187843 0.006844783 0.000011146 0.000246594 -0.000295978 -0.000708619 0.000246863 -0.000298414 0.000708666 -0.000057168 -0.006591284 -0.000008675 -0.000872011 -0.002511486 -0.000003489 0.001097995 -0.000555010 -0.000000388 -0.000179034 -0.004133491 -0.000005371 0.000048522 0.002665304 0.000003682 0.001614319 0.001342938 0.000002864 0.000800347 -0.003959035 -0.003219259 0.003600692 -0.000865910 -0.000003255 0.000802916 -0.003976736 0.003205902 0.095555929 0.020616925 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1372.16099812839 -1372.16098226799 0.000015860408 -1372.16098047771 0.000001790276 -1372.16097252615 0.000007951564 -1372.16097668879 -0.000004162644 -1372.16097612289 0.000000565904 -1372.16097674868 -0.000000625794 -1372.16097675312 -0.000000004439 -1372.16097675518 -0.000000002058 -1372.16097675540 -0.000000000227 -1372.16097675546 -0.000000000060 -1372.16097676 11 1.366649946062e+03 -6.443429199127e+03 2.092882072509e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194294 IEndB= 194294 NGot= 402653184 MDV= 402533371 LenX= 402533371 LenY= 402475330 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V -100.735239 -18.794717 -18.794698 -18.762044 -14.205871 -14.066592 -10.031963 -9.992816 -9.992285 -9.975437 -9.947156 -9.944694 -9.944562 -9.942658 -9.941617 -9.939639 -9.938942 -9.937456 -9.933398 -9.929149 -9.921550 -9.214191 -7.039660 -7.026474 -7.025931 -1.103186 -0.976031 -0.947717 -0.894130 -0.842668 -0.821662 -0.798560 -0.760378 -0.733456 -0.719752 -0.700686 -0.686135 -0.651939 -0.643485 -0.601713 -0.575694 -0.567224 -0.541150 -0.531305 -0.505581 -0.495064 -0.470720 -0.463693 -0.462082 -0.450601 -0.436374 -0.430892 -0.424432 -0.424429 -0.419413 -0.415308 -0.407021 -0.392466 -0.385107 -0.384075 -0.369699 -0.365678 -0.358384 -0.353645 -0.344911 -0.331053 -0.326064 -0.315526 -0.303592 -0.302366 -0.265015 -0.262327 -0.254555 -0.252528 -0.244518 -0.233473 -0.226808 -0.212743 -0.136196 -0.084950 -0.073703 -0.057935 -0.048072 -0.046802 -0.009625 0.044424 0.053980 0.055840 0.076153 0.084108 0.088775 0.092928 0.108844 0.111557 0.114628 0.127919 0.133853 0.140152 0.144839 0.153056 0.161591 0.163086 0.175712 0.178176 0.185146 0.188702 0.194561 0.198448 0.216247 0.221795 0.229853 0.233591 0.237483 0.250596 0.254886 0.255932 0.263109 0.271837 0.272800 0.285661 0.289175 0.296948 0.303332 0.307362 0.311977 0.313525 0.319406 0.332067 0.332249 0.346264 0.354811 0.355927 0.359334 0.370147 0.377556 0.377582 0.380233 0.388155 0.390114 0.395583 0.406355 0.415364 0.427326 0.431510 0.440789 0.469695 0.471999 0.476064 0.491997 0.500392 0.501656 0.506591 0.507640 0.526225 0.530427 0.546242 0.565766 0.569729 0.572817 0.580028 0.589138 0.592794 0.627885 0.631825 0.635811 0.668486 0.674591 0.675370 0.680899 0.695821 0.708438 0.719118 0.741015 0.742758 0.744063 0.752171 0.770472 0.809369 0.827755 0.835374 0.861348 0.875197 0.877265 0.907922 0.918942 0.923846 0.932813 0.942721 0.959910 0.974693 1.005686 1.017125 1.034794 1.047741 1.067389 1.070525 1.081513 1.117881 1.132893 1.152567 1.187442 1.191811 1.203311 1.208972 1.229632 1.286051 1.344009 1.368261 1.384839 1.419095 1.437318 1.461867 1.553019 1.667322 1.759615 5.847598 5.884595 5.905375 8.830416 22.234099 22.387675 22.418203 22.502729 22.556152 22.586181 22.593902 22.596460 22.627018 22.653017 22.700003 22.711809 22.732348 22.767149 22.797274 31.351752 31.471644 41.453913 41.521406 41.563711 217.737786 137.016851 29.116447 29.117324 29.117312 22.046840 22.044438 15.958792 15.955603 15.955895 15.954536 15.952213 15.953432 15.952847 15.952585 15.951944 15.954291 15.953001 15.954385 15.955351 15.952661 15.954772 21.398264 20.479714 20.496667 20.498083 2.491588 2.455815 2.816411 2.079037 1.553620 2.118518 1.951399 1.918273 1.649656 1.692783 1.806704 1.664601 1.701567 1.839924 1.750881 1.533360 1.604935 1.616292 1.835106 1.604672 1.614258 1.962843 1.691480 1.697270 1.590766 2.079582 1.043040 1.052286 1.310660 1.519294 1.670347 1.531510 1.493269 1.110672 1.551310 1.471732 2.013454 1.699390 1.105840 1.390992 1.525931 1.511494 1.689313 2.365515 1.689686 2.195708 1.522740 1.464654 2.383946 1.443032 2.585461 2.397402 1.620705 2.351690 1.820776 1.447648 1.554962 2.698687 2.004177 1.862993 1.361293 2.210355 1.762772 1.288952 1.432458 1.430972 1.786068 1.916137 1.251577 1.339541 1.249000 1.792834 1.248422 1.784189 1.726011 1.664496 1.182045 2.063817 1.568596 2.021856 1.427662 1.765427 1.687775 1.796390 1.888967 1.185952 1.823450 1.197858 1.688350 1.247295 1.283087 1.813568 1.186746 2.263068 1.250969 1.551808 1.856230 1.436342 1.786846 1.402736 1.601625 1.698535 2.191549 1.385913 1.601875 1.794216 1.528758 2.482361 2.417836 2.025176 1.410237 2.533685 1.430499 2.119976 2.631112 2.152794 2.677716 2.360394 1.603507 1.580119 2.233148 1.509841 3.045541 2.290021 1.617394 2.369306 1.682923 2.296958 2.309547 2.512736 2.695286 1.937943 2.469653 2.639368 1.995733 2.572207 2.883487 2.723722 2.723093 2.874168 2.992141 2.502382 3.114880 2.644628 2.512867 2.574958 2.353896 2.324834 2.417054 2.708483 2.631577 2.406942 2.289309 2.749885 2.715986 2.791949 2.641861 2.619336 2.787535 2.586267 2.858602 2.852513 2.787010 2.807672 2.950056 2.946046 2.811639 2.531267 2.966635 2.709971 2.882663 2.597234 2.966356 3.024022 2.966857 3.084030 3.443706 2.888672 2.901271 2.725574 2.907638 3.031947 3.289577 3.748854 3.298676 3.277779 3.085129 4.824711 4.960903 5.352374 16.517001 16.578350 16.513532 34.885314 57.410832 57.404824 57.407738 57.414164 57.408343 57.406787 57.389209 57.410860 57.409217 57.393959 57.392678 57.395166 57.406569 57.386644 57.383685 80.066662 80.072835 105.851851 105.846340 105.838177 561.986568 1.366649946062D+03 PT2894S 2018-02-21T06:43:42.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl O O O N N C 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 -0.002507 -0.190784 -0.189638 -0.215300 -0.479517 0.027725 -0.701688 0.335231 0.345041 0.250558 0.186823 -0.569168 -0.420819 -0.603606 -0.366933 0.694472 -0.521983 0.379452 -0.402823 0.244534 -0.819038 0.257237 0.257237 0.328444 0.266896 0.297696 0.252255 0.282984 0.314727 0.247659 0.267212 0.247618 0.00000 -14.06659 -10.03196 -9.99282 -9.99229 -9.97544 -9.94716 -9.94469 -9.94456 -9.94266 -9.94162 -9.93964 -9.93894 -9.93746 -9.93340 -9.92915 -9.92155 -9.21419 -7.03966 -7.02647 -7.02593 -1.10319 -0.97603 -0.94772 -0.89413 -0.84267 -0.82166 -0.79856 -0.76038 -0.73346 -0.71975 -0.70069 -0.68614 -0.65194 -0.64349 -0.60171 -0.57569 -0.56722 -0.54115 -0.53130 -0.50558 -0.49506 -0.47072 -0.46369 -0.46208 -0.45060 -0.43637 -0.43089 -0.42443 -0.42443 -0.41941 -0.41531 -0.40702 -0.39247 -0.38511 -0.38407 -0.36970 -0.36568 -0.35838 -0.35364 -0.34491 -0.33105 -0.32606 -0.31553 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74383 1.22401 0.97484 1.00982 1.08755 0.93491 1.79490 1.78969 1.80285 0.22779 0.22835 0.22781 0.82429 0.75641 0.91918 0.80847 0.71976 0.98291 1.13276 0.85883 0.99073 0.92916 1.15265 1.09001 1.04405 0.33718 0.30359 0.37498 1.13276 0.85883 0.99064 0.92910 1.34690 0.89572 1.04429 0.44180 0.19819 0.37565 1.13252 0.85919 0.97402 0.86385 1.29053 1.07788 1.00921 0.40696 0.25324 0.38415 1.15914 0.83112 0.82361 0.74671 0.96651 0.99904 1.15810 0.13036 0.15078 0.48043 1.15966 0.83047 0.89347 0.65064 1.00181 0.94438 0.96221 0.16839 0.05797 0.31564 1.17419 0.81414 0.72004 0.69537 0.85278 0.91508 0.93899 0.18158 0.14896 0.24959 1.17438 0.81369 0.75310 0.44719 0.92910 0.89959 0.75520 -0.12997 -0.17562 0.21290 1.17438 0.81373 0.75250 0.43980 0.92228 0.90049 0.76241 -0.11440 -0.18309 0.21438 1.17431 0.81373 0.75109 0.46266 0.90742 0.91980 0.79588 -0.06378 -0.21695 0.22456 1.17438 0.81369 0.75711 0.46997 0.91656 0.92579 0.75823 -0.05968 -0.15670 0.21530 1.17429 0.81392 0.74337 0.62192 0.91729 0.94925 0.77547 0.11439 0.23030 0.22586 1.17432 0.81399 0.74756 0.54518 0.89925 0.95483 0.77881 0.11632 0.17025 0.22178 1.17433 0.81393 0.74722 0.61944 0.92249 0.95648 0.75229 0.16885 0.21714 0.21101 1.17434 0.81403 0.74782 0.56509 0.91307 0.94430 0.76664 0.03526 0.15411 0.23989 1.17436 0.81402 0.76340 0.27707 0.83030 0.93022 0.81751 -0.08145 -0.40350 0.19154 1.17444 0.81386 0.73364 0.76833 0.87583 0.79597 0.87132 0.17892 -0.04564 0.27010 1.17439 0.81398 0.76731 0.35972 0.78037 0.94573 0.84771 -0.07826 -0.25096 0.22807 1.17438 0.81403 0.75445 0.56944 0.94863 0.92228 0.74149 0.13761 0.11092 0.21728 1.17459 0.81416 0.79538 0.24780 0.90916 0.83090 0.72453 0.05271 0.06814 0.16097 1.17418 0.81430 0.72474 0.72785 0.86050 0.95391 0.92844 0.14567 0.26307 0.20261 0.50349 0.23623 0.50349 0.23623 0.50198 0.16848 0.51096 0.22011 0.50650 0.19376 0.51456 0.23652 0.50647 0.20606 0.48773 0.19151 0.50430 0.25311 0.50461 0.22465 0.50431 0.25316 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 29 30 31 32 Cl O O O N N C 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 -0.057356 -0.213936 -0.213896 -0.251548 -0.445792 0.015356 -0.690711 0.320441 0.317502 0.231290 0.185355 -0.566081 -0.422288 -0.583180 -0.354548 0.686524 -0.436755 0.411943 -0.390498 0.221675 -0.795275 0.260284 0.260279 0.329541 0.268927 0.299741 0.248921 0.287461 0.320763 0.242596 0.270733 0.242533 0.00000 -2.88736230e+00 -9.91182231e-01 -2.96431856e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.3389 -2.5193 -0.0075 7.7593 -150.8301 -128.3991 -129.0461 1.8811 -0.0182 -0.0022 -14.7384 7.6927 7.0457 1.8811 -0.0182 -0.0022 -421.7677 30.3314 0.1354 71.1873 -60.6449 -0.2508 35.8797 24.8098 -0.0179 0.0241 -11964.2400 -1812.1643 -145.0620 -252.8505 -1.7334 -154.3650 -1.1352 -0.7446 -1.2076 -2381.3161 -1837.4292 -334.9578 -0.8572 -0.3269 -52.2852 0 -1372.1609768 9.832E-9 1.315E-4 -10.9576131,5.7193028,5.2383103,1.3985198,-0.0135337,-0.0016229 C01 [X(C15H11Cl1N2O3)] -2.8873623 -0.9911822 -0.0029643 @ -0.000080510 -0.000314245 -0.000000260 0.000183934 0.000209499 -0.000127077 0.000326547 0.000004244 -0.000128804 -0.000017364 0.000145765 0.000004539 -0.000014746 0.000039664 0.000003162 -0.000275989 -0.000088942 0.000364624 -0.000017713 0.000246888 0.000003277 0.000126423 -0.000051011 -0.000000445 -0.000010428 0.000182378 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AuxInfo=1/0/N:21,19,15,7,14,12,13,20,9,8,18,11,10,17,16,1,5,6,4,2,3/E:(20,21)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:32ClO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s2s3;;s7;s7;s8;s9s10;s8;s10;s9;s11;s5s12;s1s13s16;s6s14;s15s18;s4s5;s20;s7;s7;s12;s13;s14;s15;s19;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000259271 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H11ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.6250999999998 0 1 AuxInfo=1/0/N:21,19,15,7,14,12,13,20,9,8,18,11,10,17,16,1,5,6,4,2,3/E:(20,21)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:32ClO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s2s3;;s7;s7;s8;s9s10;s8;s10;s9;s11;s5s12;s1s13s16;s6s14;s15s18;s4s5;s20;s7;s7;s12;s13;s14;s15;s19;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10541.inp" -scrdir="/scratch/" chk=000259271-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 000259271 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 35 16 16 16 14 14 12 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 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 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 2 2 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 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| 0.000378 0.000131 0.005186 0.001637 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.651318e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1611.7362561962 240 560 240 78 78 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 32 32 32 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 0 0 0 0 291.6250999999998 AuxInfo=1/0/N:21,19,15,7,14,12,13,20,9,8,18,11,10,17,16,1,5,6,4,2,3/E:(20,21)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:32ClO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s2s3;;s7;s7;s8;s9s10;s8;s10;s9;s11;s5s12;s1s13s16;s6s14;s15s18;s4s5;s20;s7;s7;s12;s13;s14;s15;s19;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.165555 0.000000 10.414465 2.282844 0.000000 5.341202 11.268453 10.379847 0.000000 3.009636 10.686339 10.275435 2.350602 0.000000 9.622053 1.293551 1.293988 10.215271 9.822214 0.000000 6.124135 6.240364 5.295421 5.105765 5.126204 5.127523 0.000000 4.619250 7.088628 6.522348 4.247586 3.754236 6.127510 1.522766 0.000000 6.444860 4.788642 4.163987 6.481764 6.121100 3.759284 1.522889 2.381738 0.000000 4.097013 6.469419 6.372611 5.338990 4.253525 5.710481 2.415475 1.428075 2.351488 0.000000 5.404528 5.002271 5.010972 6.581512 5.701527 4.265688 2.421918 2.356732 1.433085 1.467544 0.000000 4.138349 8.489003 7.858217 2.895832 2.497823 7.516723 2.634854 1.400420 3.760125 2.468248 3.690353 0.000000 2.785262 7.451635 7.630628 5.408558 3.751730 6.847763 3.754003 2.462583 3.738869 1.412874 2.619813 2.870841 0.000000 7.771735 3.653072 2.765813 7.741759 7.511841 2.489840 2.641642 3.761524 1.399551 3.680792 2.461726 5.115551 5.016618 0.000000 5.990280 4.178015 4.812581 7.922807 6.833845 3.779950 3.764235 3.745069 2.474456 2.623066 1.414732 5.027869 3.320589 2.868956 0.000000 2.816033 9.277074 8.924870 2.979843 1.412321 8.429717 3.900290 2.438211 4.761227 2.842953 4.289263 1.426695 2.490153 6.159215 5.436110 0.000000 1.837166 8.777839 8.780000 4.391762 2.444235 8.095309 4.289176 2.782095 4.705698 2.407738 3.829674 2.448643 1.400226 6.071877 4.694840 1.428947 0.000000 8.156023 2.380029 2.378053 8.888479 8.375790 1.478250 3.879461 4.723257 2.409195 4.234357 2.787478 6.122078 5.376799 1.417192 2.435495 6.976012 6.617065 0.000000 7.397562 2.770620 3.651475 8.988491 8.106272 2.489842 4.336557 4.741826 2.831001 3.852940 2.433676 6.109647 4.707178 2.486411 1.407754 6.695859 6.061744 1.415903 0.000000 4.371489 11.547454 10.892810 1.263832 1.403375 10.584993 5.608172 4.463907 6.827259 5.278214 6.658041 3.068445 5.014658 8.170439 7.900643 2.535542 3.789629 9.186894 9.091447 0.000000 4.919248 13.013482 12.411795 2.455277 2.450664 12.078622 7.132206 5.951136 8.326386 6.655268 8.075518 4.567675 6.197520 9.681049 9.260407 3.824940 4.857690 10.665561 10.500826 1.526283 0.000000 6.677440 6.590413 5.437082 5.113244 5.428435 5.427450 1.107152 2.191465 2.191988 3.180029 3.186364 3.002174 4.447685 3.012418 4.458499 4.323014 4.863673 4.311968 4.913115 5.746643 7.256640 0.000000 6.677447 6.590762 5.437623 5.113266 5.428436 5.427411 1.107152 2.191469 2.191988 3.180035 3.186368 3.002175 4.447689 3.012402 4.458499 4.323015 4.863677 4.311943 4.913104 5.746662 7.256623 1.773108 0.000000 4.984388 9.117115 8.238943 2.159451 2.726405 8.055906 2.951275 2.190927 4.328525 3.471224 4.546625 1.091918 3.962450 5.583174 5.934343 2.168434 3.432647 6.737337 6.906427 2.755123 4.272963 3.068765 3.068772 0.000000 2.894831 7.344581 7.849204 6.436714 4.611078 6.922481 4.613375 3.467154 4.293073 2.198278 2.959628 3.963825 1.093207 5.419311 3.177438 3.472052 2.166867 5.500779 4.577184 5.943435 7.014284 5.325496 5.325501 5.055235 0.000000 8.636291 3.968753 2.414238 7.996842 8.070858 2.683312 2.971831 4.343942 2.195901 4.546895 3.471869 5.596441 5.932229 1.093154 3.961286 6.782134 6.876976 2.173297 3.462277 8.574336 10.099835 3.094184 3.094162 5.874706 6.425327 0.000000 5.556670 4.832941 5.780499 8.258600 6.880434 4.659303 4.610479 4.280534 3.471694 2.946099 2.189458 5.411742 3.158337 3.963626 1.094671 5.540746 4.553113 3.430081 2.171615 8.069545 9.331084 5.323900 5.323905 6.411524 2.661850 5.055880 0.000000 8.048598 2.411306 3.960735 10.020456 9.023345 2.675238 5.429272 5.783222 3.922872 4.793036 3.439695 7.129997 5.477018 3.458694 2.191339 7.622415 6.866562 2.166677 1.092828 10.066856 11.444543 5.988423 5.988410 7.961888 5.163042 4.335706 2.530824 0.000000 2.419044 11.210074 10.971546 3.232103 1.025892 10.427065 5.952988 4.503355 6.808701 4.742077 6.209543 3.377164 3.949202 8.208228 7.209117 2.065148 2.549933 8.959188 8.545929 2.077454 2.519278 6.305627 6.305613 3.733128 4.620960 8.847259 7.102430 9.393794 0.000000 4.796790 13.310590 12.807568 3.179328 2.754666 12.419753 7.579907 6.335607 8.699938 6.916838 8.352584 4.999129 6.336357 10.067117 9.474321 4.115215 4.975768 10.990948 10.748718 2.185459 1.105521 7.846166 7.641176 4.823197 7.071469 10.536730 9.470855 11.657212 2.568777 0.000000 6.001522 13.654997 12.895123 2.565069 3.369779 12.658954 7.601398 6.566935 8.901293 7.424421 8.798200 5.166593 7.106775 10.212797 10.046812 4.657846 5.813055 11.284600 11.231863 2.146210 1.098857 7.631960 7.632137 4.658089 7.979747 10.531254 10.198561 12.212260 3.588540 1.792298 0.000000 4.795492 13.310246 12.807434 3.179948 2.754082 12.419711 7.580059 6.335536 8.699910 6.916468 8.352292 4.999114 6.335676 10.067155 9.473895 4.114770 4.974980 10.990839 10.748400 2.185527 1.105519 7.641598 7.846316 4.823507 7.070628 10.536925 9.470250 11.656820 2.567642 1.789346 1.792323 0.000000 C15H11ClN2O3 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 0 0 0 0 291.6250999999998 AuxInfo=1/0/N:21,19,15,7,14,12,13,20,9,8,18,11,10,17,16,1,5,6,4,2,3/E:(20,21)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:32ClO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s2s3;;s7;s7;s8;s9s10;s8;s10;s9;s11;s5s12;s1s13s16;s6s14;s15s18;s4s5;s20;s7;s7;s12;s13;s14;s15;s19;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7253880 0.1119389 0.0970934 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= 11628 NPrTT= 59813 LenC2= 9492 LenP2D= 30528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.20D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 222 223 223 224 224 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1371.66057802294 -1370.89261240800 0.767965614946 -1369.29300756060 1.599604847392 -1371.89721845148 -2.604210890875 -1372.08846168966 -0.191243238183 -1372.09334137204 -0.004879682379 -1372.13089467145 -0.037553299404 -1372.15814646456 -0.027251793113 -1372.16076318977 -0.002616725213 -1372.16097758956 -0.000214399787 -1372.16098900145 -0.000011411889 -1372.16099055946 -0.000001558013 -1372.16093471786 0.000055841606 -1372.16093861053 -0.000003892676 -1372.16093562316 0.000002987369 -1372.16093947637 -0.000003853206 -1372.16093959930 -0.000000122930 -1372.16093962041 -0.000000021109 -1372.16093962168 -0.000000001277 -1372.16093962173 -0.000000000042 -1372.16093962175 -0.000000000020 -1372.16093962 21 1.366650065534e+03 -6.443429561696e+03 2.092882300344e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194686 IEndB= 194686 NGot= 402653184 MDV= 402532979 LenX= 402532979 LenY= 402474938 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.28D-14 1.01D-09 XBig12= 1.81D+03 3.62D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.28D-14 1.01D-09 XBig12= 6.40D+02 7.29D+00. 96 vectors produced by pass 2 Test12= 1.28D-14 1.01D-09 XBig12= 1.73D+00 1.30D-01. 96 vectors produced by pass 3 Test12= 1.28D-14 1.01D-09 XBig12= 1.92D-03 5.92D-03. 88 vectors produced by pass 4 Test12= 1.28D-14 1.01D-09 XBig12= 3.41D-07 6.38D-05. 26 vectors produced by pass 5 Test12= 1.28D-14 1.01D-09 XBig12= 6.07D-11 8.80D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.01D-09 XBig12= 1.13D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 1.19D-14 Solved reduced A of dimension 500 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 442.319 0.264 210.781 -0.009 0.001 81.272 836.964 -3.607 529.516 -0.028 0.012 126.075 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3012.500S 2018-02-21T06:56:23.000+01:00 -100.73524 -18.79472 -18.79469 -18.76204 -14.20587 -14.06659 -10.03196 -9.99282 -9.99228 -9.97543 -9.94715 -9.94470 -9.94456 -9.94266 -9.94161 -9.93963 -9.93894 -9.93745 -9.93340 -9.92915 -9.92155 -9.21420 -7.03966 -7.02648 -7.02594 -1.10319 -0.97603 -0.94772 -0.89413 -0.84266 -0.82166 -0.79856 -0.76038 -0.73346 -0.71975 -0.70069 -0.68613 -0.65194 -0.64348 -0.60171 -0.57569 -0.56722 -0.54115 -0.53130 -0.50558 -0.49506 -0.47072 -0.46369 -0.46208 -0.45060 -0.43637 -0.43089 -0.42443 -0.42443 -0.41941 -0.41531 -0.40702 -0.39247 -0.38511 -0.38408 -0.36970 -0.36568 -0.35838 -0.35364 -0.34491 -0.33105 -0.32606 -0.31552 -0.30359 -0.30236 -0.26501 -0.26233 -0.25456 -0.25252 -0.24452 -0.23347 -0.22680 -0.21274 -0.13619 -0.08495 -0.07370 -0.05793 -0.04807 -0.04680 -0.00962 0.04443 0.05399 0.05584 0.07615 0.08411 0.08878 0.09293 0.10885 0.11156 0.11463 0.12792 0.13386 0.14016 0.14484 0.15306 0.16160 0.16309 0.17572 0.17818 0.18516 0.18870 0.19456 0.19845 0.21625 0.22180 0.22985 0.23360 0.23749 0.25060 0.25489 0.25594 0.26310 0.27183 0.27281 0.28569 0.28917 0.29694 0.30334 0.30737 0.31198 0.31355 0.31940 0.33208 0.33225 0.34626 0.35484 0.35593 0.35934 0.37016 0.37757 0.37760 0.38023 0.38815 0.39012 0.39558 0.40636 0.41537 0.42732 0.43154 0.44078 0.46970 0.47198 0.47608 0.49202 0.50039 0.50166 0.50659 0.50764 0.52624 0.53043 0.54625 0.56576 0.56973 0.57282 0.58004 0.58914 0.59279 0.62789 0.63183 0.63581 0.66849 0.67457 0.67537 0.68090 0.69582 0.70844 0.71912 0.74101 0.74275 0.74407 0.75217 0.77048 0.80937 0.82776 0.83537 0.86134 0.87519 0.87726 0.90792 0.91895 0.92385 0.93280 0.94271 0.95991 0.97470 1.00569 1.01712 1.03479 1.04775 1.06739 1.07053 1.08152 1.11788 1.13290 1.15256 1.18744 1.19181 1.20331 1.20897 1.22964 1.28606 1.34402 1.36826 1.38484 1.41909 1.43732 1.46186 1.55301 1.66733 1.75962 5.84762 5.88459 5.90540 8.83041 22.23410 22.38768 22.41821 22.50273 22.55616 22.58618 22.59390 22.59646 22.62702 22.65302 22.70000 22.71181 22.73235 22.76715 22.79728 31.35175 31.47165 41.45392 41.52141 41.56371 217.73778 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 29 30 31 32 Cl O O O N N C 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 -0.057367 -0.213938 -0.213907 -0.251584 -0.445840 0.015360 -0.690674 0.320339 0.317581 0.231349 0.185387 -0.566161 -0.422332 -0.583233 -0.354621 0.686701 -0.436781 0.411912 -0.390457 0.221759 -0.795290 0.260284 0.260279 0.329556 0.268930 0.299758 0.248916 0.287434 0.320766 0.242598 0.270741 0.242536 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 18 19 20 21 Cl O O O N N C C C C C C C C C C C C C C C -0.057367 -0.213938 -0.213907 -0.251584 -0.125074 0.015360 -0.170111 0.320339 0.317581 0.231349 0.185387 -0.236605 -0.153402 -0.283475 -0.105705 0.686701 -0.436781 0.411912 -0.103023 0.221759 -0.039415 0.00000 -2.92381182e+00 8.77679256e-01 1.28344861e-03 4.42318842e+02 2.64136817e-01 2.10781009e+02 -8.75739420e-03 1.25324713e-03 8.12715048e+01 -86.2368 -7.0367 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