Gaussian 09 GINC-KIMIK2031 CBGUSER 000143417 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 135.52730000000003 0 1 AuxInfo=1/0/N:5,6,8,9,7,3,4,1,2/E:(1,2)/CRV:3.3,7.3/rA:22ClOCC3CCCC3CHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s2;s4;s1s7;s3;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24381.inp" -scrdir="/scratch/" chk=000143417.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000143417 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 4 7 4 5 6 10 8 11 12 13 14 15 16 9 17 18 19 20 21 22 1.7821 1.3827 1.4134 1.5112 1.5302 1.5301 1.0982 1.3405 1.0955 1.0956 1.0954 1.0955 1.0958 1.0956 1.5175 1.0964 1.0981 1.0841 1.0852 1.0934 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 4 5 5 6 2 2 3 3 3 3 11 11 12 3 3 3 14 14 15 2 2 2 9 9 17 4 4 19 1 1 1 7 7 21 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 7 5 6 10 6 10 10 3 8 8 11 12 13 12 13 13 14 15 16 15 16 16 9 17 18 17 18 18 19 20 20 7 21 22 21 22 22 110.668 111.1374 111.1588 109.1682 110.6491 107.2691 107.2926 115.2234 121.686 123.0905 111.817 111.0418 110.4953 108.0608 107.6121 107.6462 110.5908 111.7078 110.9723 107.7378 107.7105 107.9617 109.7221 111.2464 110.7083 107.0633 109.6113 108.4046 122.2517 120.9344 116.7955 110.8171 107.9991 106.7395 111.1394 110.852 109.1478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 4 4 4 5 5 6 6 10 10 4 4 4 6 6 6 10 10 10 4 4 4 5 5 5 10 10 10 2 2 3 3 2 2 2 17 17 17 18 18 18 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 4 4 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 3 8 9 17 18 2 8 2 8 2 8 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 19 20 19 20 1 21 22 1 21 22 1 21 22 119.975 -60.0042 -177.3034 64.4136 -56.1923 -61.8442 118.1347 61.8701 -118.151 -179.9662 0.0128 64.5634 -56.2208 -175.5971 -59.4411 179.7747 60.3985 -176.1725 63.0433 -56.333 176.374 -63.6352 56.9 -59.6337 60.3571 -179.1077 57.0832 177.074 -62.3909 -1.7631 179.8434 178.2593 -0.1342 60.929 -178.9754 -57.4014 -178.2257 -58.1301 63.4439 -60.8408 59.2548 -179.1712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 132 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 22 22 22 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= 3570 NPrTT= 17247 LenC2= 3414 LenP2D= 11773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.83D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00320 0.00337 0.00426 0.00455 0.00646 0.01756 0.02150 0.02915 0.03194 0.04031 0.04797 0.05325 0.05539 0.05551 0.05631 0.05645 0.05665 0.05818 0.05849 0.06356 0.11435 0.13925 0.15165 0.15981 0.15993 0.16000 0.16001 0.16013 0.16049 0.16081 0.16114 0.16408 0.16785 0.18268 0.20173 0.22393 0.22865 0.25224 0.25608 0.29272 0.29541 0.29840 0.32063 0.32584 0.33884 0.33952 0.34156 0.34170 0.34177 0.34185 0.34194 0.34338 0.34362 0.34439 0.35110 0.35453 0.36261 0.43838 0.49362 0.58463 RFO step: Lambda=-4.23524748D-08. 1 2 3 0.00127342 0.00000140 0.00000000 0.00000095 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.56233 2.66341 2.76199 2.87547 2.93347 2.93291 2.09192 2.57358 2.08588 2.08792 2.08908 2.08912 2.08609 2.08841 2.86781 2.10359 2.09442 2.06648 2.06428 2.07991 2.07789 2.05514 1.93515 1.94273 1.85827 1.93620 1.89556 1.89319 1.92264 2.17373 2.18681 1.92741 1.94101 1.92344 1.88618 1.89400 1.89052 1.92327 1.92633 1.94311 1.89029 1.88970 1.88978 1.88297 1.91552 1.92781 1.90105 1.94365 1.89269 2.15927 2.08380 2.04012 1.94605 1.84238 1.84706 1.93841 1.94793 1.93737 3.07454 -0.06194 -3.09148 1.12261 -0.96336 -1.09471 2.04173 1.06959 -2.07716 3.12966 -0.01709 1.07347 -1.02052 -3.11732 -1.09455 3.09465 0.99784 3.10946 1.01547 -1.08133 3.11031 -1.08590 1.01328 -1.00917 1.07781 -3.10620 1.07143 -3.12478 -1.02561 -0.00032 3.13869 -3.13603 0.00298 1.22868 -3.00496 -0.83293 -2.97618 -0.92663 1.24539 -0.88962 1.15993 -2.95123 0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00004 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00012 0.00011 -0.00004 0.00004 0.00001 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00002 -0.00004 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 -0.00010 0.00011 0.00008 0.00000 0.00004 -0.00012 -0.00012 0.00010 -0.00010 0.00000 0.00004 0.00001 0.00002 -0.00002 -0.00006 0.00001 0.00005 0.00002 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00005 0.00005 0.00022 -0.00022 0.00001 0.00005 -0.00004 -0.00001 0.00002 0.00003 -0.00008 0.00010 -0.00008 0.00001 0.00039 0.00049 -0.00097 -0.00120 -0.00122 0.00023 0.00013 0.00041 0.00031 0.00031 0.00021 -0.00039 -0.00039 -0.00042 -0.00060 -0.00060 -0.00063 -0.00039 -0.00040 -0.00043 0.00043 0.00045 0.00045 0.00066 0.00067 0.00068 0.00046 0.00047 0.00048 0.00000 0.00007 0.00012 0.00018 0.00109 0.00120 0.00122 0.00114 0.00125 0.00128 0.00116 0.00128 0.00130 -0.00002 -0.00007 -0.00006 -0.00013 -0.00006 -0.00007 0.00003 0.00004 0.00002 -0.00001 -0.00001 -0.00001 0.00005 0.00000 0.00007 -0.00004 0.00004 -0.00002 0.00001 -0.00002 0.00003 0.00010 -0.00010 -0.00012 -0.00001 -0.00001 0.00011 0.00014 -0.00008 0.00020 -0.00012 0.00010 -0.00003 -0.00005 -0.00001 -0.00003 0.00001 -0.00006 0.00013 -0.00003 -0.00004 0.00000 -0.00001 -0.00004 -0.00004 0.00002 0.00006 0.00005 -0.00005 0.00009 -0.00002 -0.00007 -0.00006 -0.00007 0.00001 0.00010 -0.00001 0.00002 0.00079 0.00057 -0.00140 -0.00142 -0.00135 0.00029 0.00051 0.00012 0.00034 0.00022 0.00044 0.00026 0.00022 0.00026 0.00049 0.00045 0.00049 0.00026 0.00022 0.00026 -0.00019 -0.00019 -0.00014 -0.00041 -0.00041 -0.00035 -0.00020 -0.00020 -0.00014 0.00025 0.00027 0.00000 0.00001 0.00039 0.00033 0.00042 0.00036 0.00030 0.00039 0.00037 0.00031 0.00040 0.00010 0.00004 -0.00009 -0.00009 -0.00005 -0.00004 0.00000 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00010 -0.00008 0.00003 -0.00004 0.00000 -0.00005 0.00001 0.00000 0.00001 -0.00004 0.00000 0.00003 -0.00001 0.00001 0.00002 0.00011 -0.00013 0.00014 -0.00002 -0.00003 -0.00003 -0.00009 0.00002 -0.00001 0.00016 -0.00004 -0.00006 -0.00003 -0.00002 -0.00005 -0.00009 0.00007 0.00027 -0.00017 -0.00003 0.00014 -0.00006 -0.00008 -0.00004 -0.00004 -0.00007 0.00019 -0.00009 0.00003 0.00118 0.00106 -0.00237 -0.00262 -0.00257 0.00052 0.00064 0.00053 0.00066 0.00053 0.00065 -0.00013 -0.00017 -0.00017 -0.00011 -0.00015 -0.00014 -0.00014 -0.00018 -0.00017 0.00024 0.00026 0.00031 0.00025 0.00026 0.00032 0.00026 0.00027 0.00033 0.00026 0.00034 0.00012 0.00020 0.00148 0.00153 0.00165 0.00150 0.00155 0.00167 0.00153 0.00158 0.00170 3.56244 2.66345 2.76190 2.87538 2.93342 2.93287 2.09193 2.57360 2.08588 2.08790 2.08905 2.08911 2.08610 2.08841 2.86790 2.10352 2.09445 2.06644 2.06428 2.07985 2.07790 2.05514 1.93516 1.94269 1.85827 1.93623 1.89555 1.89321 1.92266 2.17383 2.18668 1.92756 1.94099 1.92341 1.88614 1.89392 1.89054 1.92326 1.92648 1.94307 1.89022 1.88967 1.88977 1.88292 1.91543 1.92788 1.90133 1.94349 1.89265 2.15941 2.08374 2.04003 1.94602 1.84234 1.84699 1.93860 1.94784 1.93740 3.07572 -0.06088 -3.09385 1.11998 -0.96593 -1.09419 2.04237 1.07013 -2.07650 3.13019 -0.01644 1.07334 -1.02069 -3.11749 -1.09466 3.09450 0.99770 3.10933 1.01530 -1.08150 3.11056 -1.08564 1.01359 -1.00892 1.07807 -3.10588 1.07169 -3.12451 -1.02527 -0.00006 3.13903 -3.13591 0.00318 1.23015 -3.00343 -0.83129 -2.97468 -0.92508 1.24706 -0.88809 1.16151 -2.94953 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000012 0.005824 0.001273 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.275816e-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 1 2 2 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 4 7 4 5 6 10 8 11 12 13 14 15 16 9 17 18 19 20 21 22 1.8851 1.4094 1.4616 1.5216 1.5523 1.552 1.107 1.3619 1.1038 1.1049 1.1055 1.1055 1.1039 1.1051 1.5176 1.1132 1.1083 1.0935 1.0924 1.1006 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 4 4 4 4 5 5 6 2 2 3 3 3 3 11 11 12 3 3 3 14 14 15 2 2 2 9 9 17 4 4 19 1 1 1 7 7 21 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 7 5 6 10 6 10 10 3 8 8 11 12 13 12 13 13 14 15 16 15 16 16 9 17 18 17 18 18 19 20 20 7 21 22 21 22 22 117.7507 110.8758 111.31 106.4712 110.9361 108.6077 108.472 110.159 124.5455 125.2948 110.4327 111.2117 110.2047 108.07 108.5184 108.3187 110.1952 110.3704 111.3319 108.3054 108.2719 108.2766 107.8861 109.7513 110.4555 108.9223 111.3631 108.4429 123.7169 119.3929 116.8901 111.5006 105.5606 105.8285 111.0628 111.6079 111.0033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 4 4 4 5 5 6 6 10 10 4 4 4 6 6 6 10 10 10 4 4 4 5 5 5 10 10 10 2 2 3 3 2 2 2 17 17 17 18 18 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 4 4 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 3 8 9 17 18 2 8 2 8 2 8 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 19 20 19 20 1 21 22 1 21 22 1 21 176.1581 -3.549 -177.1289 64.3206 -55.1967 -62.7221 116.9824 61.2831 -119.0125 179.3163 -0.9792 61.5055 -58.4713 -178.6093 -62.713 177.3102 57.1722 178.1591 58.1823 -61.9557 178.2079 -62.2173 58.0567 -57.8211 61.7538 -177.9723 61.3883 -179.0368 -58.7629 -0.0182 179.834 -179.6813 0.1708 70.3981 -172.1715 -47.7236 -170.5226 -53.0922 71.3558 -50.9715 66.4589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 135.52730000000003 AuxInfo=1/0/N:5,6,8,9,7,3,4,1,2/E:(1,2)/CRV:3.3,7.3/rA:22ClOCC3CCCC3CHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s2;s4;s1s7;s3;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.049017 0.000000 4.761767 2.444676 0.000000 4.279481 1.382661 1.511226 0.000000 4.351194 2.991876 1.530235 2.508634 0.000000 5.006156 2.992451 1.530103 2.508846 2.516785 0.000000 2.720463 1.413356 3.435482 2.299739 3.544016 4.281420 0.000000 5.309447 2.378192 2.508538 1.340499 3.552695 3.553008 2.868292 0.000000 1.782097 2.397497 4.637293 3.637441 4.581037 5.178920 1.517518 4.297050 0.000000 5.818664 3.360428 1.098234 2.140049 2.132021 2.132216 4.248961 2.605098 5.575197 0.000000 3.396048 2.764535 2.188066 2.819853 1.095460 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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 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 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74381 1.22407 0.97355 1.01239 1.08116 0.91891 1.80309 1.78244 1.80319 0.22746 0.22879 0.22758 0.92599 0.66762 0.92595 0.97545 0.51255 0.97372 1.13222 0.85947 0.93733 0.90462 0.98085 1.31899 1.17516 0.13775 0.43635 0.37104 1.17428 0.81413 0.72871 0.57397 0.89577 0.87530 0.87297 0.11441 0.07840 0.05568 1.17449 0.81393 0.77841 0.26591 0.78095 0.96256 0.77718 -0.13025 -0.07341 0.14867 1.17422 0.81431 0.72624 0.68698 0.92804 0.90259 0.89326 0.22478 0.19558 0.17885 1.17422 0.81433 0.72708 0.68084 0.93140 0.90831 0.88272 0.23591 0.20386 0.14935 1.17434 0.81417 0.74763 0.57468 0.80841 0.94608 0.86953 0.00556 0.16310 0.11628 1.17430 0.81425 0.74289 0.59711 0.92455 0.92476 0.81938 0.29565 0.12633 0.32470 1.17430 0.81411 0.72928 0.78097 0.93367 0.74230 0.98148 0.16255 0.05941 0.26828 0.51974 0.26736 0.51183 0.24805 0.51574 0.27076 0.51491 0.26353 0.51507 0.27031 0.51174 0.24882 0.51479 0.26142 0.51977 0.27516 0.51720 0.25881 0.51636 0.26527 0.51508 0.24482 0.51250 0.22821 0.51145 0.21483 0.2179 2.0911 1.3677 2.5081 -59.4736 -62.6936 -64.6437 -7.2797 -0.3457 0.2145 2.7967 -0.4233 -2.3734 -7.2797 -0.3457 0.2145 51.6931 35.5300 -1.8602 19.1320 28.5152 3.0726 13.4237 9.4048 -0.5460 0.9103 -1536.8577 -617.8625 -254.7442 -112.4543 -2.8438 -62.7384 -5.5602 -5.1465 -6.1150 -368.0568 -299.6142 -158.5437 -0.9352 3.5243 -23.6555 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135.52730000000003 AuxInfo=1/0/N:5,6,8,9,7,3,4,1,2/E:(1,2)/CRV:3.3,7.3/rA:22ClOCC3CCCC3CHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s2;s4;s1s7;s3;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.230442 0.000000 5.226100 2.404161 0.000000 4.469464 1.409415 1.521632 0.000000 4.862127 2.941343 1.552328 2.531503 0.000000 5.711056 2.935102 1.552027 2.537842 2.557398 0.000000 2.820229 1.461583 3.772964 2.457850 4.269082 4.318729 0.000000 5.248953 2.453173 2.562174 1.361879 3.604358 3.624450 2.868349 0.000000 1.885106 2.408675 4.787970 3.730489 5.008425 5.070236 1.517578 4.358910 0.000000 6.207713 3.327823 1.106998 2.120377 2.175274 2.173236 4.566363 2.622916 5.734072 0.000000 3.985700 2.641697 2.196463 2.799636 1.103798 2.829782 3.898266 4.031477 4.327871 3.096448 0.000000 4.948830 3.323243 2.207171 2.787891 1.104879 3.525400 4.429386 3.552238 5.267123 2.517273 1.787650 0.000000 5.767921 3.945955 2.194817 3.489873 1.105492 2.782217 5.324585 4.520892 5.990488 2.526972 1.793210 1.791835 0.000000 6.504603 3.944569 2.194447 3.494245 2.787153 1.105515 5.367120 4.534136 6.047149 2.520739 3.167361 3.795745 2.554312 0.000000 5.021672 2.641940 2.195486 2.812359 2.820953 1.103909 3.964122 4.058680 4.409662 3.094629 2.645004 3.844055 3.146860 1.790917 0.000000 6.306261 3.306486 2.208620 2.794690 3.526844 1.105140 4.502765 3.585614 5.357672 2.520546 3.849253 4.384352 3.796070 1.791536 1.790288 0.000000 3.798779 2.115425 4.174903 2.782270 4.985829 4.548532 1.113172 2.868356 2.153566 4.841106 4.744319 5.205575 6.003874 5.648175 4.276771 4.458032 0.000000 2.947097 2.120574 4.106731 2.726073 4.437513 4.972006 1.108318 2.796281 2.181012 4.760686 4.168973 4.317307 5.539721 5.977449 4.761760 5.214204 1.802259 0.000000 5.152712 2.779498 3.569387 2.168844 4.508195 4.529469 2.600205 1.093535 4.105918 3.715609 4.776333 4.380015 5.494419 5.509587 4.807453 4.414159 2.392015 2.341948 0.000000 6.256598 3.426129 2.792304 2.123268 3.874784 3.901259 3.959974 1.092368 5.445357 2.392145 4.545137 3.734243 4.623085 4.640379 4.575743 3.783076 3.912979 3.824942 1.862693 0.000000 2.424500 3.376312 5.780041 4.595814 6.055524 6.076643 2.171412 4.998094 1.100638 6.669930 5.401883 6.237338 7.061490 7.084079 5.435360 6.262286 2.456910 2.577082 4.524558 6.087519 0.000000 2.427639 2.586536 4.794586 3.961068 5.079925 4.734927 2.177405 4.782155 1.099571 5.806775 4.332284 5.553020 5.949454 5.664384 3.913675 4.992495 2.584559 3.097429 4.683055 5.836732 1.813287 0.000000 1.9823314 0.6785421 0.5963849 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3570 NPrTT= 17247 LenC2= 3396 LenP2D= 11607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.98D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -809.014164024894 -809.083869014348 -0.069704989454 -809.218674564220 -0.134805549872 -809.216053059737 0.002621504482 -809.224031624203 -0.007978564465 -809.225202419883 -0.001170795680 -809.225217984103 -0.000015564220 -809.225220778339 -0.000002794236 -809.225183335461 0.000037442878 -809.225183537630 -0.000000202169 -809.225183516737 0.000000020892 -809.225183592594 -0.000000075857 -809.225183594101 -0.000000001507 -809.225183594295 -0.000000000194 -809.225183594329 -0.000000000034 -809.225183594315 0.000000000014 -809.225183594 16 8.067838882517e+02 -2.999600831407e+03 8.371558801613e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31097300. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.57127606e-02 8.22699236e-01 5.38080315e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004736178 -0.040239611 -0.000065347 -0.000972688 -0.016832968 -0.018612755 -0.000822425 -0.003927835 -0.001935555 0.033037551 -0.002314043 0.002529804 -0.003082094 -0.003202269 0.005554780 0.001039914 -0.002624138 -0.006994208 -0.034411849 0.006130633 0.011406939 0.006080985 0.014546976 0.001546427 0.002944257 0.026777723 -0.003704525 0.003019561 0.007162979 0.000991092 -0.005581522 -0.001916669 -0.002949422 -0.000982233 0.002821201 0.006403512 0.004491036 -0.004726400 0.000886906 0.004427791 -0.005071954 0.001689521 -0.005591842 -0.001357713 -0.001236479 0.002102660 0.003421677 -0.005013810 -0.000660112 0.009317118 0.002065412 0.001881290 -0.001522277 0.007043720 -0.004541499 0.006667739 -0.001095342 0.004654605 0.000872474 0.001460080 -0.002239577 0.002853997 0.004292357 -0.000057632 0.003163360 -0.004263107 0.040239611 0.009897289 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -809.245509763374 -809.245518942294 -0.000009178920 -809.245518779304 0.000000162990 -809.245519016119 -0.000000236815 -809.245519026032 -0.000000009913 -809.245519028783 -0.000000002751 -809.245519028965 -0.000000000183 -809.245519028953 0.000000000012 -809.245519029 8 8.061323501859e+02 -2.965940092501e+03 8.207475239173e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31093987. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 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 O O O O O O O O O O O O O O O O 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 -100.685837 -18.792151 -9.969777 -9.964142 -9.958386 -9.908380 -9.882228 -9.878398 -9.875440 -9.164489 -6.990452 -6.976592 -6.976270 -0.970535 -0.776309 -0.732658 -0.682064 -0.658523 -0.607295 -0.581369 -0.536251 -0.505859 -0.440981 -0.434223 -0.426633 -0.398809 -0.380392 -0.377996 -0.366030 -0.355440 -0.346987 -0.329772 -0.302125 -0.300633 -0.289754 -0.279274 -0.275868 -0.252891 -0.250015 -0.195943 -0.029410 -0.006131 0.051412 0.086909 0.090777 0.114550 0.120582 0.124210 0.136467 0.139321 0.151438 0.154864 0.162151 0.172234 0.178602 0.187576 0.193099 0.198739 0.201573 0.221346 0.226588 0.243392 0.267115 0.269293 0.280655 0.288973 0.300395 0.313427 0.321759 0.331290 0.343702 0.359780 0.374264 0.398507 0.401352 0.419088 0.462556 0.477524 0.490552 0.504999 0.526792 0.561877 0.615342 0.623695 0.700878 0.703210 0.732194 0.797326 0.823351 0.844733 0.868550 0.897478 0.942124 0.947001 0.959069 1.030288 1.058120 1.062708 1.074073 1.082078 1.092300 1.109864 1.126498 1.145816 1.192377 1.203604 1.239073 1.249366 1.284558 1.412858 1.780622 5.904772 5.912784 5.924832 8.655146 22.385054 22.465979 22.578489 22.587285 22.628269 22.674951 22.691500 41.558299 217.527459 137.017153 29.115930 15.958597 15.957300 15.957954 15.958622 15.955622 15.957240 15.957190 21.398316 20.479480 20.497479 20.497974 2.516025 2.201592 1.703129 2.022209 1.657397 1.349806 1.727769 1.451364 1.470076 1.190848 1.295309 1.232978 1.159504 1.304051 1.154253 1.309934 1.110270 1.640656 1.050788 1.524170 1.410184 1.326339 1.656422 1.657150 2.331773 2.321658 1.581663 2.414998 1.613505 1.963717 1.297707 1.140563 1.076851 1.040683 1.080137 1.525877 1.148861 1.289222 1.096941 1.128338 1.306566 1.353149 1.433449 1.087544 1.032910 1.161315 1.153935 1.286165 1.326233 1.406908 1.315656 1.343785 1.416426 1.552498 1.943931 1.366281 1.178734 2.133842 1.125957 1.872249 2.132485 2.416931 2.266620 2.421477 1.894673 1.981267 1.753500 2.223721 2.246606 2.982680 2.720517 2.506164 3.041647 3.001491 2.787279 2.796655 2.911529 3.079285 3.097233 3.075823 3.058512 3.150185 3.040102 2.704340 2.693637 2.585517 2.648292 2.712318 2.816784 2.650084 2.574194 2.687894 2.728250 2.581202 2.777363 2.694410 3.152642 5.420250 16.520584 16.530551 16.559533 34.756225 57.400231 57.406697 57.403296 57.381347 57.397163 57.395637 57.384149 105.842883 561.701632 8.061323501859D+02 PT875.600S 2017-07-18T23:54:37.000+02:00 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 Cl O C C C C C C C H H H H H H H H H H H H H -0.007711 -0.253787 -0.183628 0.501548 -0.724848 -0.708015 -0.219759 -0.743919 -0.646347 0.212903 0.240122 0.213500 0.221564 0.214614 0.239432 0.223789 0.205071 0.223989 0.218370 0.240104 0.259283 0.273724 0.00000 -9.90838 -9.88223 -9.87840 -9.87544 -9.16449 -6.99045 -6.97659 -6.97627 -0.97054 -0.77631 -0.73266 -0.68206 -0.65852 -0.60730 -0.58137 -0.53625 -0.50586 -0.44098 -0.43422 -0.42663 -0.39881 -0.38039 -0.37800 -0.36603 -0.35544 -0.34699 -0.32977 -0.30213 -0.30063 -0.28975 -0.27927 -0.27587 -0.25289 -0.25002 -0.19594 -0.02941 -0.00613 0.05141 0.08691 0.09078 0.11455 0.12058 0.12421 0.13647 0.13932 0.15144 0.15486 0.16215 0.17223 0.17860 0.18758 0.19310 0.19874 0.20157 0.22135 0.22659 0.24339 0.26712 0.26929 0.28065 0.28897 0.30040 0.31343 0.32176 0.33129 0.34370 0.35978 0.37426 0.39851 0.40135 0.41909 0.46256 0.47752 0.49055 0.50500 0.52679 0.56188 0.61534 0.62369 0.70088 0.70321 0.73219 0.79733 0.82335 0.84473 0.86855 0.89748 0.94212 0.94700 0.95907 1.03029 1.05812 1.06271 1.07407 1.08208 1.09230 1.10986 1.12650 1.14582 1.19238 1.20360 1.23907 1.24937 1.28456 1.41286 1.78062 5.90477 5.91278 5.92483 8.65515 22.38505 22.46598 22.57849 22.58729 22.62827 22.67495 22.69150 41.55830 217.52746 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.68584 -18.79215 -9.96978 -9.96414 -9.95839 -9.90838 -9.88223 -9.87840 -9.87544 -9.16449 -6.99045 -6.97659 -6.97627 -0.97054 -0.77631 -0.73266 -0.68206 -0.65852 -0.60730 -0.58137 -0.53625 -0.50586 -0.44098 -0.43422 -0.42663 -0.39881 -0.38039 -0.37800 -0.36603 -0.35544 -0.34699 -0.32977 -0.30213 -0.30063 -0.28975 -0.27927 -0.27587 -0.25289 -0.25002 -0.19594 -0.02941 -0.00613 0.05141 0.08691 0.09078 0.11455 0.12058 0.12421 0.13647 0.13932 0.15144 0.15486 0.16215 0.17223 0.17860 0.18758 0.19310 0.19874 0.20157 0.22135 0.22659 0.24339 0.26712 0.26929 0.28065 0.28897 0.30040 0.31343 0.32176 0.33129 0.34370 0.35978 0.37426 0.39851 0.40135 0.41909 0.46256 0.47752 0.49055 0.50500 0.52679 0.56188 0.61534 0.62369 0.70088 0.70321 0.73219 0.79733 0.82335 0.84473 0.86855 0.89748 0.94212 0.94700 0.95907 1.03029 1.05812 1.06271 1.07407 1.08208 1.09230 1.10986 1.12650 1.14582 1.19238 1.20360 1.23907 1.24937 1.28456 1.41286 1.78062 5.90477 5.91278 5.92483 8.65515 22.38505 22.46598 22.57849 22.58729 22.62827 22.67495 22.69150 41.55830 217.52746 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11685 -0.00123 -0.00001 -0.00005 0.00069 0.02463 0.01262 0.01864 -0.00698 -0.00008 -0.01123 0.00422 0.00173 -0.00542 0.00017 -0.00238 0.00204 -0.00123 -0.00010 -0.00377 -0.00098 -0.00466 -0.00101 0.00010 0.00051 -0.00016 0.00019 -0.00018 0.00004 0.00026 0.00009 -0.00957 0.00035 -0.00007 0.00317 0.00306 -0.00029 -0.00047 -0.00020 0.00128 -0.00023 -0.00108 -0.00132 0.00047 -0.00216 -0.00096 -0.00190 0.00043 0.00044 0.00151 -0.00029 0.00055 -0.00133 -0.00197 -0.00097 -0.00187 0.00088 -0.00009 0.00207 -0.00031 0.00143 -0.00006 0.00196 0.00034 -0.00119 -0.00202 0.00837 -0.00291 -0.00010 0.00019 -0.00182 -0.01305 0.00115 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-0.16281 -0.18267 -1.11392 0.68621 0.36517 1.95264 -0.81379 -0.93856 0.61366 -0.00311 0.04559 0.24175 0.13131 0.02782 0.02288 -0.07189 -0.00299 -0.19114 -0.02289 -0.06751 0.03671 -0.04519 -0.11279 -0.02305 -0.11279 -0.00563 -0.01356 -0.00782 -0.00631 0.00894 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 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74383 1.22404 0.97392 1.01247 1.08206 0.92804 1.80209 1.79400 1.79130 0.22782 0.22851 0.22866 0.90997 0.80655 0.77297 0.97283 0.80807 0.74939 1.13233 0.85936 0.94381 0.91064 0.96989 1.17015 1.29276 0.15716 0.37420 0.46321 1.17432 0.81410 0.72601 0.60596 0.88984 0.86640 0.86510 0.13636 0.07638 0.04804 1.17458 0.81400 0.78270 0.26906 0.75286 0.94495 0.78830 -0.14828 -0.07538 0.18188 1.17426 0.81435 0.72610 0.69161 0.92928 0.88150 0.89087 0.22291 0.17575 0.18674 1.17427 0.81435 0.72627 0.69016 0.92858 0.90961 0.86244 0.23216 0.21843 0.14135 1.17439 0.81421 0.74693 0.59015 0.77169 0.85005 0.97463 -0.00303 0.08953 0.19161 1.17429 0.81436 0.73616 0.60227 0.92975 0.90164 0.83311 0.28011 0.14054 0.34303 1.17443 0.81409 0.72997 0.80254 0.92341 0.84887 0.82452 0.16204 0.15631 0.16785 0.51596 0.27479 0.50808 0.25225 0.51095 0.26957 0.51126 0.27923 0.51113 0.27568 0.50893 0.25962 0.51111 0.27096 0.50929 0.27958 0.50882 0.25682 0.51345 0.25933 0.51006 0.26464 0.50849 0.23789 0.50693 0.21755 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 Cl O C C C C C C C H H H H H H H H H H H H H -0.056532 -0.273489 -0.202503 0.515341 -0.693373 -0.697620 -0.200161 -0.755260 -0.604027 0.209256 0.239670 0.219482 0.209513 0.213194 0.231445 0.217934 0.211131 0.234354 0.227217 0.225294 0.253620 0.275512 0.00000 6.18057064e-02 7.96567262e-01 -5.37982031e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1571 2.0247 -1.3674 2.4482 -61.2953 -61.8357 -65.2662 -7.1680 5.1894 1.1809 1.5038 0.9634 -2.4671 -7.1680 5.1894 1.1809 74.0236 21.7140 -61.8885 17.9343 22.0020 -33.5203 20.0160 4.5652 -18.4590 -1.5114 -1803.9548 -569.7212 -370.7163 -48.0462 170.4557 -7.5062 29.4322 117.0563 17.3747 -382.9768 -369.1605 -160.9420 16.6387 40.0890 3.2804 0 -809.245519 8.195E-9 1.693E-5 1.1180143,0.7162432,-1.8342575,-5.3291977,3.8581639,0.8779384 C01 [X(C7H13Cl1O1)] 0.0618057 0.7965673 -0.537982 @ -0.000004507 -0.000020939 0.000021207 -0.000006055 0.000026241 0.000011534 0.000019835 0.000014227 0.000002501 -0.000038833 -0.000042872 -0.000023187 0.000005198 0.000025811 -0.000008191 -0.000002832 0.000018533 0.000033504 0.000042138 -0.000009506 -0.000042460 -0.000002475 0.000008391 -0.000006540 -0.000037924 0.000024396 -0.000017424 0.000001103 0.000006983 0.000006368 0.000004093 -0.000009036 0.000012399 -0.000000886 0.000008640 0.000000984 -0.000001180 0.000007218 0.000003462 0.000003815 0.000002814 0.000003402 0.000004721 -0.000010817 -0.000010776 0.000002444 0.000001086 0.000001561 0.000011777 -0.000006475 0.000026971 -0.000018333 -0.000010293 0.000008881 0.000009988 0.000006837 -0.000001724 -0.000004754 0.000011610 -0.000007706 0.000001101 -0.000029832 -0.000012958 0.000011567 -0.000023018 -0.000001808 135.52730000000003 AuxInfo=1/0/N:5,6,8,9,7,3,4,1,2/E:(1,2)/CRV:3.3,7.3/rA:22ClOCC3CCCC3CHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s2;s4;s1s7;s3;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000143417 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H13ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 135.52730000000003 0 1 AuxInfo=1/0/N:5,6,8,9,7,3,4,1,2/E:(1,2)/CRV:3.3,7.3/rA:22ClOCC3CCCC3CHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s2;s4;s1s7;s3;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22588.inp" -scrdir="/scratch/" chk=000143417-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000143417 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000106 0.000037 0.051214 0.013828 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.576275e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 529.8146738910 124 280 124 40 40 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 22 22 22 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 0 135.52730000000003 AuxInfo=1/0/N:5,6,8,9,7,3,4,1,2/E:(1,2)/CRV:3.3,7.3/rA:22ClOCC3CCCC3CHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s2;s4;s1s7;s3;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.230442 0.000000 5.226100 2.404162 0.000000 4.469464 1.409415 1.521632 0.000000 4.862128 2.941342 1.552327 2.531503 0.000000 5.711056 2.935102 1.552027 2.537842 2.557399 0.000000 2.820230 1.461583 3.772965 2.457850 4.269082 4.318729 0.000000 5.248953 2.453173 2.562174 1.361879 3.604357 3.624450 2.868349 0.000000 1.885106 2.408675 4.787970 3.730488 5.008426 5.070237 1.517578 4.358909 0.000000 6.207714 3.327823 1.106998 2.120377 2.175274 2.173237 4.566363 2.622916 5.734072 0.000000 3.985700 2.641696 2.196462 2.799635 1.103798 2.829783 3.898265 4.031476 4.327871 3.096448 0.000000 4.948831 3.323243 2.207171 2.787892 1.104880 3.525401 4.429387 3.552238 5.267124 2.517272 1.787651 0.000000 5.767922 3.945956 2.194818 3.489873 1.105492 2.782218 5.324586 4.520892 5.990489 2.526972 1.793211 1.791835 0.000000 6.504604 3.944570 2.194447 3.494245 2.787153 1.105515 5.367121 4.534136 6.047150 2.520740 3.167362 3.795746 2.554313 0.000000 5.021673 2.641940 2.195486 2.812358 2.820953 1.103909 3.964122 4.058680 4.409663 3.094629 2.645004 3.844055 3.146860 1.790917 0.000000 6.306262 3.306486 2.208621 2.794690 3.526845 1.105140 4.502765 3.585613 5.357672 2.520547 3.849254 4.384352 3.796071 1.791537 1.790288 0.000000 3.798780 2.115425 4.174904 2.782269 4.985829 4.548533 1.113172 2.868356 2.153566 4.841106 4.744318 5.205575 6.003875 5.648175 4.276771 4.458032 0.000000 2.947097 2.120575 4.106732 2.726074 4.437513 4.972007 1.108318 2.796281 2.181012 4.760687 4.168973 4.317308 5.539722 5.977450 4.761761 5.214204 1.802259 0.000000 5.152713 2.779498 3.569388 2.168845 4.508195 4.529470 2.600206 1.093536 4.105919 3.715610 4.776333 4.380015 5.494420 5.509588 4.807454 4.414160 2.392015 2.341948 0.000000 6.256598 3.426129 2.792304 2.123269 3.874785 3.901259 3.959975 1.092368 5.445357 2.392146 4.545137 3.734244 4.623086 4.640379 4.575743 3.783077 3.912979 3.824942 1.862692 0.000000 2.424500 3.376311 5.780041 4.595813 6.055524 6.076644 2.171412 4.998093 1.100638 6.669930 5.401882 6.237338 7.061490 7.084080 5.435360 6.262286 2.456910 2.577081 4.524558 6.087519 0.000000 2.427639 2.586535 4.794586 3.961067 5.079924 4.734927 2.177405 4.782154 1.099571 5.806775 4.332283 5.553020 5.949454 5.664384 3.913675 4.992494 2.584559 3.097429 4.683055 5.836731 1.813287 0.000000 C7H13ClO 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 0 135.52730000000003 AuxInfo=1/0/N:5,6,8,9,7,3,4,1,2/E:(1,2)/CRV:3.3,7.3/rA:22ClOCC3CCCC3CHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s2;s4;s1s7;s3;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.9823314 0.6785420 0.5963848 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= 3570 NPrTT= 17247 LenC2= 3396 LenP2D= 11607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.98D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -809.044745176994 -809.107474506599 -0.062729329605 -809.235088784202 -0.127614277603 -809.231530908374 0.003557875828 -809.243848428111 -0.012317519737 -809.245516437551 -0.001668009440 -809.245543950623 -0.000027513072 -809.245548294607 -0.000004343983 -809.245493785760 0.000054508847 -809.245493897843 -0.000000112083 -809.245493909628 -0.000000011785 -809.245493981715 -0.000000072087 -809.245493989507 -0.000000007792 -809.245493989645 -0.000000000137 -809.245493989661 -0.000000000016 -809.245493989674 -0.000000000014 -809.245493990 16 8.061325279622e+02 -2.965940359222e+03 8.207476633795e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31094195. IVT= 66418 IEndB= 66418 NGot= 939524096 MDV= 909422554 LenX= 909422554 LenY= 909406737 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= 7750 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31090314. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.87D-15 1.45D-09 XBig12= 1.18D+02 6.25D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.87D-15 1.45D-09 XBig12= 1.83D+01 1.02D+00. 66 vectors produced by pass 2 Test12= 4.87D-15 1.45D-09 XBig12= 6.26D-02 3.70D-02. 66 vectors produced by pass 3 Test12= 4.87D-15 1.45D-09 XBig12= 9.51D-06 4.79D-04. 30 vectors produced by pass 4 Test12= 4.87D-15 1.45D-09 XBig12= 8.31D-10 4.22D-06. 3 vectors produced by pass 5 Test12= 4.87D-15 1.45D-09 XBig12= 3.96D-14 2.79D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 297 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.869 -4.166 95.463 1.736 -1.547 74.232 131.076 -15.861 166.643 4.917 -7.797 119.435 (Enter /mnt/data/applications/G09/g09/l716.exe) PT579.600S 2017-07-19T10:38:46.000+02:00 -100.68583 -18.79214 -9.96978 -9.96414 -9.95837 -9.90838 -9.88222 -9.87840 -9.87544 -9.16448 -6.99045 -6.97659 -6.97626 -0.97053 -0.77631 -0.73266 -0.68206 -0.65852 -0.60730 -0.58137 -0.53625 -0.50586 -0.44098 -0.43422 -0.42663 -0.39881 -0.38039 -0.37800 -0.36603 -0.35544 -0.34699 -0.32977 -0.30212 -0.30063 -0.28975 -0.27927 -0.27586 -0.25288 -0.25001 -0.19594 -0.02941 -0.00612 0.05143 0.08692 0.09078 0.11455 0.12059 0.12421 0.13647 0.13933 0.15144 0.15486 0.16216 0.17224 0.17860 0.18757 0.19311 0.19874 0.20157 0.22134 0.22659 0.24340 0.26711 0.26934 0.28064 0.28898 0.30039 0.31343 0.32177 0.33130 0.34372 0.35977 0.37426 0.39851 0.40136 0.41911 0.46258 0.47757 0.49061 0.50525 0.52681 0.56189 0.61533 0.62369 0.70088 0.70321 0.73220 0.79734 0.82338 0.84474 0.86855 0.89748 0.94212 0.94700 0.95906 1.03028 1.05812 1.06271 1.07408 1.08208 1.09230 1.10989 1.12650 1.14581 1.19237 1.20361 1.23907 1.24939 1.28455 1.41284 1.78064 5.90476 5.91278 5.92483 8.65515 22.38506 22.46598 22.57849 22.58729 22.62826 22.67495 22.69150 41.55831 217.52746 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 Cl O C C C C C C C H H H H H H H H H H H H H -0.056537 -0.273579 -0.202537 0.515685 -0.693483 -0.697572 -0.200178 -0.755462 -0.603999 0.209271 0.239698 0.219493 0.209533 0.213177 0.231425 0.217927 0.211124 0.234352 0.227227 0.225323 0.253619 0.275493 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl O C C C C C C C -0.056537 -0.273579 0.006734 0.515685 -0.024759 -0.035043 0.245297 -0.302912 -0.074887 0.00000 -1.31758089e-01 8.73229173e-01 3.84170726e-01 9.28687044e+01 -4.16645682e+00 9.54625189e+01 1.73565676e+00 -1.54746660e+00 7.42318032e+01 -12.5437 -10.2518 -0.0023 -0.0018 -0.0017 10.8004 43.3418 48.8035 85.2746 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 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 43.1424 48.6270 85.2470 121.9227 156.0906 202.6652 236.1751 245.9896 274.6022 285.7390 325.7626 426.5288 492.9502 561.7799 615.9886 641.7284 696.6412 749.3925 819.8225 848.5813 916.4405 923.3750 943.3322 955.3764 966.2015 1011.8681 1069.7923 1096.3025 1113.9916 1168.7033 1173.7463 1224.2651 1274.5833 1298.6885 1300.9139 1306.6536 1372.3752 1374.3122 1395.5118 1427.0261 1435.7582 1461.3227 1463.3086 1473.3741 1477.5216 1493.5756 1641.3605 2937.9894 2982.0476 2984.7947 3007.8261 3016.0991 3063.6761 3076.1095 3080.8485 3090.8402 3097.6070 3125.0447 3146.4433 3226.7152 3.8562 4.7602 3.5343 3.9462 3.1417 1.0424 1.1750 2.7823 2.8835 2.1937 2.3636 2.7603 2.7175 2.6436 4.2716 2.9226 1.2463 2.7547 2.0248 1.3810 2.2300 1.1804 2.0763 1.4649 1.9102 1.7723 1.5018 2.8975 2.4682 1.8599 1.2105 1.1881 2.9052 1.3390 1.2333 1.3247 1.3305 1.3109 1.2335 1.1791 1.1101 1.0803 1.0440 1.0501 1.0454 1.0624 5.5065 1.0612 1.0349 1.0357 1.0843 1.0987 1.0581 1.1005 1.0997 1.1005 1.0996 1.0624 1.1101 1.1138 0.0042 0.0066 0.0151 0.0346 0.0451 0.0252 0.0386 0.0992 0.1281 0.1055 0.1478 0.2959 0.3891 0.4916 0.9550 0.7091 0.3564 0.9115 0.8018 0.5859 1.1035 0.5930 1.0886 0.7878 1.0506 1.0691 1.0127 2.0518 1.8047 1.4968 0.9826 1.0492 2.7807 1.3306 1.2297 1.3326 1.4765 1.4588 1.4153 1.4147 1.3483 1.3592 1.3171 1.3430 1.3446 1.3964 8.7404 5.3972 5.4220 5.4366 5.7796 5.8885 5.8514 6.1355 6.1499 6.1944 6.2166 6.1130 6.4751 6.8327 2.0629 1.2476 0.5361 5.0541 0.5784 0.0079 0.6568 0.1665 1.1122 3.2830 0.4661 12.7455 1.8427 0.8309 19.2733 7.2108 0.5173 3.8042 2.7235 103.7925 11.4767 7.3206 10.0932 0.0679 35.1863 14.0968 49.7741 91.6436 3.2141 2.4242 1.3329 0.5435 127.1506 0.0398 18.1951 5.1650 10.0921 8.6098 9.9090 5.2453 12.1427 12.4150 3.7736 1.9945 16.3244 22.8907 118.9158 36.5689 35.8645 26.6882 18.0811 20.1198 23.9467 20.6310 56.6217 8.6112 51.3678 2.4785 9.6733 17.2341 17 8 6 6 6 6 6 6 6 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