Gaussian 09 GINC-KIMIK2033 CBGUSER 000057538 EM64L-G09RevD.01 23-May-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 222.43599999999992 0 1 AuxInfo=1/0/N:9,10,7,8,12,11,1,2,3,6,5,4/E:(1,2)(3,4)(7,8)/CRV:6.3,12.1/rA:23ClClClO1NNCCCCC3CHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s7;s2s8;s4s6;s3s11;s7;s7;s8;s8;s6;s9;s9;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7645.inp" -scrdir="/scratch/" chk=000057538.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 000057538 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 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 3 3 0 2 2 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 (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 1 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 9 10 12 11 6 7 8 11 17 9 13 14 10 15 16 18 19 20 21 12 22 23 1.7797 1.7799 1.7705 1.2298 1.3917 1.4617 1.4617 1.3837 1.0159 1.5208 1.0988 1.0975 1.5208 1.0974 1.0985 1.0935 1.0948 1.0949 1.0935 1.5072 1.0929 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 11 5 5 5 9 9 13 5 5 5 10 10 15 1 1 1 7 7 18 2 2 2 8 8 20 4 4 6 3 3 3 11 11 22 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 7 8 8 11 17 17 9 13 14 13 14 14 10 15 16 15 16 16 7 18 19 18 19 19 8 20 21 20 21 21 6 12 12 11 22 23 22 23 23 109.9096 109.9328 110.7273 118.8686 118.3692 122.7622 110.0018 110.996 109.5067 109.9766 108.9665 107.3322 109.9964 109.4181 111.0241 109.1436 109.8036 107.3989 110.2865 105.8388 107.5637 112.8757 111.4354 108.5559 110.2877 107.4454 105.8024 111.4665 112.9107 108.6328 125.5201 121.7975 112.6775 107.9333 108.4986 109.1772 112.5929 109.3546 109.224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 17 17 5 5 5 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 4 4 4 6 6 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 17 11 17 9 13 14 9 13 14 10 15 16 10 15 16 4 12 4 12 1 18 19 1 18 19 1 18 19 2 20 21 2 20 21 2 20 21 3 22 23 3 22 23 -120.0015 59.909 117.8749 -62.2146 59.4279 -62.5181 179.1562 -178.9216 59.1324 -59.1933 -57.2888 -177.1765 64.454 -178.9257 61.1866 -57.1829 0.0011 179.2063 -179.9052 -0.7 -179.3248 -61.175 61.2849 -56.7751 61.3747 -176.1654 60.6189 178.7688 -58.7714 -179.3279 -60.0651 62.5447 -59.2737 59.9891 -177.4011 58.2052 177.4681 -59.9221 59.3606 179.0878 -59.3005 -119.8783 -0.1511 121.4606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 138 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 23 23 23 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= 5671 NPrTT= 26847 LenC2= 5003 LenP2D= 16084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.47D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00179 0.00301 0.00412 0.00474 0.00736 0.01284 0.01592 0.02849 0.04207 0.04376 0.04645 0.04890 0.05419 0.05524 0.05583 0.05877 0.06034 0.07015 0.07453 0.09798 0.10211 0.12838 0.12994 0.14337 0.15109 0.15600 0.15932 0.16039 0.16161 0.16184 0.19517 0.21517 0.21878 0.22485 0.23032 0.23486 0.24485 0.24875 0.26701 0.27730 0.27840 0.29972 0.30725 0.31005 0.31894 0.33806 0.34008 0.34024 0.34124 0.34283 0.34457 0.34535 0.34656 0.34966 0.35673 0.38734 0.42044 0.44857 0.46556 0.54548 0.58963 0.91723 RFO step: Lambda=-3.16050769D-08. 1 2 0.00076364 0.00000033 0.00000026 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.58509 3.58529 3.58372 2.39624 2.65327 2.78502 2.78272 2.61026 1.94212 2.91908 2.08793 2.09086 2.91877 2.08935 2.09022 2.07361 2.07831 2.07662 2.07424 2.88862 2.07779 2.07824 2.06241 2.05449 2.14184 2.16637 2.05186 2.06490 2.00602 1.88956 1.88836 1.90112 1.90407 1.87013 2.00402 1.87878 1.90137 1.90714 1.89756 1.87055 1.88463 1.85984 1.83703 1.97308 1.97133 1.92862 1.88563 1.84474 1.85076 1.97574 1.97422 1.92324 2.18046 2.05168 2.05103 2.01648 1.85088 1.84955 1.91059 1.91184 1.92229 -1.40940 1.72058 1.50303 -1.65017 1.51838 -0.61115 -2.63236 -1.38184 2.77181 0.75060 -1.35512 2.80017 0.77737 1.54614 -0.58176 -2.60456 -0.00856 3.12631 -3.13846 -0.00359 -3.10976 -1.05673 1.14947 -0.98649 1.06654 -3.01045 1.04949 3.10252 -0.97447 3.12376 -1.12283 1.08063 -1.04699 0.98960 -3.09012 0.98921 3.02580 -1.05392 -3.12302 -1.03574 1.07368 0.02479 2.11207 -2.06170 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00006 0.00002 0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00006 -0.00006 -0.00004 -0.00001 0.00002 -0.00004 0.00002 -0.00001 -0.00002 0.00006 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00004 0.00001 -0.00002 0.00000 0.00007 -0.00001 -0.00008 0.00000 0.00008 -0.00018 0.00009 -0.00002 -0.00002 0.00010 0.00004 -0.00007 0.00000 0.00002 0.00001 0.00000 0.00005 0.00005 0.00006 0.00001 -0.00018 0.00001 0.00006 -0.00005 0.00000 0.00009 -0.00001 -0.00005 0.00003 -0.00002 0.00001 0.00001 -0.00005 0.00001 0.00002 0.00000 0.00003 -0.00001 -0.00014 0.00026 0.00009 0.00048 0.00006 0.00013 0.00005 -0.00020 -0.00012 -0.00021 -0.00041 -0.00037 -0.00044 -0.00017 -0.00013 -0.00020 0.00038 0.00019 -0.00002 -0.00021 0.00028 0.00029 0.00023 0.00027 0.00027 0.00022 0.00036 0.00037 0.00031 -0.00023 -0.00028 -0.00028 -0.00028 -0.00033 -0.00033 -0.00021 -0.00026 -0.00026 0.00024 0.00022 0.00022 0.00042 0.00039 0.00040 0.00002 0.00009 0.00012 0.00004 0.00003 0.00009 -0.00004 -0.00003 -0.00002 -0.00002 -0.00004 -0.00003 0.00002 0.00000 -0.00003 -0.00001 0.00003 0.00000 -0.00002 -0.00005 0.00000 -0.00002 -0.00005 0.00000 -0.00004 0.00008 -0.00010 0.00002 -0.00010 0.00003 0.00011 0.00000 -0.00009 0.00005 0.00002 -0.00003 -0.00001 -0.00002 0.00003 0.00001 0.00011 0.00003 -0.00003 -0.00012 -0.00001 0.00003 -0.00003 -0.00004 -0.00001 0.00001 0.00006 0.00001 -0.00001 0.00000 0.00002 -0.00006 -0.00007 0.00001 0.00009 -0.00002 0.00005 -0.00044 -0.00023 -0.00086 -0.00066 0.00020 0.00024 0.00011 0.00065 0.00068 0.00055 -0.00025 -0.00021 -0.00021 -0.00070 -0.00066 -0.00066 0.00015 0.00028 -0.00005 0.00008 0.00067 0.00070 0.00064 0.00065 0.00068 0.00062 0.00066 0.00069 0.00063 0.00026 0.00019 0.00026 0.00022 0.00014 0.00021 0.00024 0.00017 0.00024 -0.00035 -0.00041 -0.00030 -0.00047 -0.00053 -0.00043 -0.00003 0.00003 0.00008 0.00003 0.00005 0.00005 -0.00001 -0.00004 -0.00004 0.00004 -0.00005 -0.00004 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00000 -0.00003 -0.00008 0.00001 -0.00004 -0.00006 0.00007 -0.00005 0.00001 -0.00010 0.00009 -0.00028 0.00013 0.00009 -0.00001 0.00001 0.00009 -0.00005 -0.00004 0.00001 -0.00001 0.00003 0.00007 0.00016 0.00009 -0.00002 -0.00031 0.00000 0.00010 -0.00008 -0.00005 0.00008 0.00000 0.00002 0.00004 -0.00004 0.00001 0.00002 -0.00011 -0.00006 0.00003 0.00008 0.00001 0.00004 -0.00058 0.00002 -0.00077 -0.00017 0.00026 0.00037 0.00015 0.00045 0.00056 0.00034 -0.00066 -0.00058 -0.00065 -0.00087 -0.00079 -0.00085 0.00053 0.00047 -0.00007 -0.00013 0.00095 0.00099 0.00087 0.00091 0.00096 0.00084 0.00102 0.00106 0.00094 0.00003 -0.00009 -0.00003 -0.00007 -0.00018 -0.00012 0.00002 -0.00009 -0.00003 -0.00011 -0.00019 -0.00008 -0.00005 -0.00013 -0.00003 3.58506 3.58532 3.58380 2.39626 2.65332 2.78507 2.78270 2.61022 1.94209 2.91912 2.08789 2.09082 2.91878 2.08935 2.09019 2.07360 2.07832 2.07663 2.07421 2.88854 2.07780 2.07820 2.06235 2.05456 2.14179 2.16638 2.05176 2.06499 2.00574 1.88969 1.88844 1.90110 1.90408 1.87022 2.00396 1.87875 1.90139 1.90713 1.89760 1.87062 1.88480 1.85993 1.83701 1.97278 1.97134 1.92871 1.88554 1.84469 1.85084 1.97573 1.97423 1.92327 2.18042 2.05169 2.05105 2.01637 1.85082 1.84958 1.91067 1.91185 1.92232 -1.40998 1.72061 1.50225 -1.65035 1.51864 -0.61078 -2.63221 -1.38139 2.77237 0.75094 -1.35578 2.79959 0.77672 1.54527 -0.58254 -2.60541 -0.00803 3.12679 -3.13853 -0.00372 -3.10881 -1.05573 1.15034 -0.98558 1.06750 -3.00961 1.05051 3.10359 -0.97353 3.12379 -1.12292 1.08060 -1.04706 0.98942 -3.09024 0.98923 3.02571 -1.05395 -3.12312 -1.03593 1.07359 0.02474 2.11193 -2.06173 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000012 0.003218 0.000764 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.449497e-08 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 1 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 9 10 12 11 6 7 8 11 17 9 13 14 10 15 16 18 19 20 21 12 22 23 1.8971 1.8973 1.8964 1.268 1.404 1.4738 1.4726 1.3813 1.0277 1.5447 1.1049 1.1064 1.5445 1.1056 1.1061 1.0973 1.0998 1.0989 1.0976 1.5286 1.0995 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 6 6 7 5 5 11 5 5 5 9 9 13 5 5 5 10 10 15 1 1 1 7 7 18 2 2 2 8 8 20 4 4 6 3 3 3 11 11 22 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 7 8 8 11 17 17 9 13 14 13 14 14 10 15 16 15 16 16 7 18 19 18 19 19 8 20 21 20 21 21 6 12 12 11 22 23 22 23 23 118.1672 117.7139 122.7182 124.1239 117.5629 118.31 114.9365 108.2639 108.1948 108.926 109.095 107.1505 114.8218 107.6464 108.9407 109.2713 108.7224 107.1745 107.9815 106.5607 105.2538 113.0494 112.949 110.5015 108.0384 105.6959 106.0405 113.2013 113.1143 110.1934 124.931 117.5526 117.5153 115.5357 106.0476 105.9715 109.4685 109.5403 110.1389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 17 17 5 5 5 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 4 4 4 6 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 11 17 11 17 9 13 14 9 13 14 10 15 16 10 15 16 4 12 4 12 1 18 19 1 18 19 1 18 19 2 20 21 2 20 21 2 20 21 3 22 23 3 22 -80.7526 98.5822 86.1171 -94.548 86.9969 -35.0162 -150.8232 -79.1739 158.813 43.006 -77.6428 160.4379 44.5401 88.587 -33.3323 -149.2301 -0.4904 179.1245 -179.8206 -0.2058 -178.1763 -60.5459 65.8596 -56.522 61.1084 -172.4861 60.1311 177.7615 -55.833 178.9783 -64.3333 61.9156 -59.9884 56.7 -177.0511 56.6774 173.3657 -60.3854 -178.9357 -59.3437 61.5171 1.4204 121.0125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.43599999999992 AuxInfo=1/0/N:9,10,7,8,12,11,1,2,3,6,5,4/E:(1,2)(3,4)(7,8)/CRV:6.3,12.1/rA:23ClClClO1NNCCCCC3CHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s7;s2s8;s4s6;s3s11;s7;s7;s8;s8;s6;s9;s9;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.824594 0.000000 5.958905 7.623293 0.000000 5.437369 5.375924 3.070367 0.000000 4.026998 4.027139 4.793106 2.778660 0.000000 4.445288 4.442244 3.646381 2.324721 1.391733 0.000000 2.712422 5.116502 5.315770 3.816818 1.461657 2.336414 0.000000 5.116331 2.712588 5.935218 3.789772 1.461673 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.43599999999992 AuxInfo=1/0/N:9,10,7,8,12,11,1,2,3,6,5,4/E:(1,2)(3,4)(7,8)/CRV:6.3,12.1/rA:23ClClClO1NNCCCCC3CHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s7;s2s8;s4s6;s3s11;s7;s7;s8;s8;s6;s9;s9;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.956364 0.000000 7.414640 7.274258 0.000000 4.900226 4.984796 4.079115 0.000000 4.175478 4.174412 4.391208 2.897617 0.000000 4.942075 4.891022 3.023777 2.349824 1.404050 0.000000 2.791893 5.097598 5.272249 3.467000 1.473767 2.469191 0.000000 5.057351 2.792849 5.244783 3.534690 1.472551 2.462276 2.585810 0.000000 1.897148 5.300935 6.052883 3.207436 2.545143 3.329308 1.544708 3.372981 0.000000 5.385926 1.897252 5.869557 3.212010 2.542365 3.234033 3.453824 1.544546 3.589584 0.000000 5.227327 5.227264 2.903838 1.268033 2.460744 1.381289 3.283517 3.317549 3.572671 3.496143 0.000000 6.463070 6.434767 1.896425 2.395347 3.821821 2.489068 4.633072 4.660649 4.968831 4.854977 1.528594 0.000000 2.908899 6.100035 4.911045 3.802610 2.100807 2.582644 1.104886 3.450084 2.171184 4.419832 3.395828 4.495513 0.000000 2.946500 5.122301 6.128215 4.479713 2.101076 3.327060 1.106438 2.752143 2.174525 3.765762 4.297027 5.649520 1.779314 0.000000 4.939539 2.948720 6.167862 4.468554 2.092349 3.343361 2.692006 1.105635 3.521794 2.176069 4.307612 5.681523 3.622118 2.398559 0.000000 6.064477 2.908783 4.939789 4.032231 2.109321 2.637940 3.430521 1.106099 4.389349 2.169291 3.564991 4.659932 4.108250 3.581641 1.779919 0.000000 5.620804 5.518615 2.434723 3.242429 2.088774 1.027727 3.082771 3.048625 4.172235 4.039177 2.076208 2.614051 2.936006 3.800298 3.837827 2.912743 0.000000 2.447443 5.652872 5.596054 2.478368 2.866356 3.196040 2.217541 3.814172 1.097306 3.823474 3.022996 4.294415 2.556088 3.111387 4.229144 4.738798 4.086744 0.000000 2.430350 4.636181 6.740839 3.503223 2.904823 3.872722 2.218216 3.242798 1.099794 3.112918 4.073624 5.553290 3.107173 2.526655 3.265488 4.337528 4.787754 1.805258 0.000000 4.728911 2.436228 6.521782 3.299147 2.893856 3.740657 3.347308 2.220485 3.050304 1.098901 3.873913 5.323347 4.385718 3.625403 2.537451 3.108079 4.657904 3.341103 2.321941 0.000000 5.867605 2.440336 5.319856 2.606623 2.874347 3.074588 3.937012 2.218449 3.989324 1.097640 2.958158 4.149260 4.759046 4.483026 3.112892 2.549997 3.885350 3.921034 3.661570 1.801425 0.000000 7.276993 6.359010 2.440939 2.703399 4.465227 3.209523 5.429503 5.025843 5.671082 4.967986 2.160061 1.099518 5.439030 6.419294 6.108997 4.921140 3.379088 4.972735 6.100551 5.506386 4.084912 0.000000 6.378733 7.293936 2.440010 2.718802 4.445036 3.193122 4.965058 5.453168 5.104223 5.610151 2.161160 1.099759 4.677594 6.037980 6.419775 5.590220 3.353497 4.282572 5.793759 5.913841 4.932713 1.803069 0.000000 0.4475532 0.3611630 0.2255018 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= 158 158 158 158 158 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5671 NPrTT= 26847 LenC2= 5008 LenP2D= 15970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.17D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1799.08530757413 -1798.92983760146 0.155469972669 -1799.21630048825 -0.286462886793 -1799.22551417117 -0.009213682918 -1799.29674686835 -0.071232697177 -1799.29742986135 -0.000682993001 -1799.29759959198 -0.000169730635 -1799.29761265729 -0.000013065302 -1799.29779251831 -0.000179861029 -1799.29779239681 0.000000121500 -1799.29779238629 0.000000010524 -1799.29779277118 -0.000000384889 -1799.29779279660 -0.000000025424 -1799.29779279791 -0.000000001306 -1799.29779279792 -0.000000000014 -1799.29779279796 -0.000000000034 -1799.29779280 16 1.794490596022e+03 -6.272089694480e+03 1.671297673878e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.09768749e-01 1.10094047e-01 1.47947843e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 17 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.020115495 0.035319470 0.009056459 -0.040277370 0.005758028 0.008849259 0.041967656 -0.009184409 -0.005515486 -0.003495757 0.000671014 -0.037890117 -0.006616249 0.011677292 -0.006259518 0.003924167 -0.009535195 -0.007597992 0.010433406 0.007017744 -0.007795828 -0.011581791 -0.003891401 -0.007064904 -0.006871831 -0.023706306 -0.010058695 0.021930334 -0.008660520 -0.010370901 -0.000510029 -0.002137917 0.025862321 -0.027675164 -0.000835972 0.013366086 0.000368063 0.004267846 0.012489851 -0.003378591 0.002057312 -0.002864611 0.000024127 0.003576546 -0.003092972 -0.003536674 0.002955252 0.012620889 0.002468426 -0.002577511 0.014062183 -0.001299381 -0.005008261 0.001464820 -0.002338988 -0.001963811 -0.003211386 0.003246343 0.000607445 -0.003299362 0.004678361 -0.001733657 0.001862506 -0.000518937 0.000100149 0.006554998 -0.001055615 -0.004773136 -0.001167599 0.041967656 0.012834119 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1799.32935542162 -1799.32939334649 -0.000037924872 -1799.32939345236 -0.000000105868 -1799.32939348871 -0.000000036350 -1799.32939353390 -0.000000045191 -1799.32939354400 -0.000000010101 -1799.32939354408 -0.000000000075 -1799.32939354411 -0.000000000032 -1799.32939354411 0.000000000005 -1799.32939354 9 1.793465692217e+03 -6.237107679661e+03 1.654592260115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.723050 -100.689237 -100.688407 -18.774235 -14.086417 -14.059985 -10.042416 -9.991513 -9.959112 -9.958566 -9.958209 -9.956399 -9.201631 -9.167853 -9.167022 -7.027325 -7.014188 -7.013209 -6.993444 -6.992607 -6.980137 -6.979863 -6.979315 -6.979031 -0.993884 -0.936443 -0.820706 -0.791507 -0.775764 -0.761237 -0.695322 -0.681909 -0.645215 -0.586412 -0.581124 -0.561380 -0.504358 -0.473362 -0.467525 -0.450338 -0.436945 -0.421604 -0.404613 -0.401409 -0.379492 -0.375648 -0.364362 -0.364085 -0.355622 -0.349006 -0.333549 -0.299796 -0.286226 -0.264198 -0.262388 -0.256096 -0.255884 -0.252240 -0.243001 -0.207843 -0.063467 -0.061624 -0.038107 -0.022550 0.039881 0.057855 0.067288 0.087348 0.089548 0.103108 0.103610 0.125275 0.126319 0.140879 0.145014 0.157459 0.167255 0.178512 0.181350 0.191449 0.221710 0.226370 0.230748 0.239793 0.245526 0.258206 0.270448 0.281320 0.293144 0.294103 0.329832 0.333140 0.348875 0.363206 0.373874 0.379842 0.401317 0.439319 0.453854 0.467142 0.472071 0.502238 0.564026 0.577659 0.597514 0.618955 0.622775 0.625574 0.673827 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74383 1.22404 0.97396 1.01238 1.08034 0.92927 1.79458 1.79123 1.80160 0.22846 0.22868 0.22791 0.81384 0.77165 0.90293 0.81948 0.75277 0.97468 0.74383 1.22404 0.97397 1.01234 1.08043 0.92938 1.78204 1.80277 1.80260 0.22938 0.22783 0.22784 0.65484 0.91795 0.91558 0.57492 0.98238 0.98945 0.74384 1.22402 0.97424 1.01179 1.08536 0.92617 1.80312 1.80236 1.78168 0.22770 0.22767 0.22932 0.92354 0.91408 0.65114 0.98404 0.98248 0.56943 1.13254 0.85915 0.97393 0.87097 1.08955 1.25450 1.02744 0.39612 0.43532 0.21694 1.15912 0.83136 0.81033 0.66921 0.91022 0.89322 1.25666 0.06025 0.08915 0.39694 1.15918 0.83115 0.82604 0.70816 1.14298 0.94252 1.00329 0.41029 0.15600 0.18285 1.17437 0.81424 0.73760 0.60049 0.89761 0.85565 0.87172 0.16567 0.13034 0.07341 1.17436 0.81425 0.73750 0.60133 0.76645 0.95736 0.90275 0.07033 0.17066 0.12140 1.17452 0.81406 0.74157 0.75961 0.85241 0.82219 0.89855 0.20436 0.17924 0.11699 1.17452 0.81406 0.74206 0.75635 0.66955 0.97435 0.92802 0.07993 0.25988 0.15555 1.17457 0.81419 0.79954 0.20447 0.76021 0.85729 0.86039 0.13427 0.05714 0.02687 1.17445 0.81403 0.73517 0.82455 0.97954 0.93912 0.68277 0.25148 0.19121 0.06225 0.51059 0.24494 0.51119 0.25556 0.51090 0.25821 0.51102 0.24526 0.48254 0.18798 0.50812 0.18616 0.51297 0.23098 0.51251 0.22535 0.51023 0.19868 0.50347 0.19550 0.50343 0.19504 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 Cl Cl Cl O N N C C C C C C H H H H H H H H H H H -0.071629 -0.071571 -0.062002 -0.256458 -0.076452 -0.362447 -0.321113 -0.316388 -0.563507 -0.554277 0.311058 -0.654578 0.244461 0.233251 0.230887 0.243724 0.329480 0.305728 0.256049 0.262137 0.291091 0.301030 0.301527 0.00000 3.19912467e-01 -4.59584687e-01 1.00818090e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8131 -1.1681 2.5625 2.9313 -106.6985 -94.9216 -98.3385 -6.1848 -0.2952 4.2968 -6.7123 5.0646 1.6477 -6.1848 -0.2952 4.2968 100.7632 -63.3334 -47.4161 -1.2127 -25.9683 0.3473 3.0968 1.9680 -7.6709 12.9720 -2623.9563 -2181.4739 -1258.7077 3.4890 -207.0031 -40.8404 626.1241 -166.9529 596.4395 -779.0960 -639.7654 -648.1755 215.4792 -41.3379 15.8412 0 -1799.3293935 2.492E-9 1.572E-5 -4.9904451,3.7654086,1.2250365,-4.5982393,-0.2194921,3.1945902 C01 [X(C6H11Cl3N2O1)] 0.3199125 -0.4595847 1.0081809 @ -0.000001401 -0.000009598 -0.000007896 -0.000009558 0.000013078 0.000012276 -0.000003373 0.000000776 0.000010066 -0.000003950 0.000010215 -0.000026208 -0.000041717 -0.000025127 -0.000028803 0.000028118 -0.000009048 -0.000001276 0.000025200 0.000013143 0.000053293 0.000013189 -0.000000367 0.000024927 0.000007133 0.000008008 -0.000010255 0.000015242 -0.000006303 0.000002165 0.000003992 -0.000011578 0.000039115 0.000001056 0.000000010 -0.000049588 -0.000004710 -0.000002566 -0.000015516 0.000011998 -0.000008085 -0.000008393 0.000007410 0.000004205 0.000004595 0.000006113 0.000004402 0.000000657 0.000005487 0.000005295 -0.000010076 -0.000012067 -0.000008123 0.000014041 -0.000014411 0.000008242 -0.000002367 -0.000002212 0.000010999 0.000003631 -0.000005112 0.000011393 0.000003121 -0.000008483 -0.000008316 0.000001945 -0.000017944 -0.000000656 -0.000009454 222.43599999999992 AuxInfo=1/0/N:9,10,7,8,12,11,1,2,3,6,5,4/E:(1,2)(3,4)(7,8)/CRV:6.3,12.1/rA:23ClClClO1NNCCCCC3CHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s7;s2s8;s4s6;s3s11;s7;s7;s8;s8;s6;s9;s9;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000057538 EM64L-G09RevD.01 23-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H11Cl3N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.43599999999992 0 1 AuxInfo=1/0/N:9,10,7,8,12,11,1,2,3,6,5,4/E:(1,2)(3,4)(7,8)/CRV:6.3,12.1/rA:23ClClClO1NNCCCCC3CHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s7;s2s8;s4s6;s3s11;s7;s7;s8;s8;s6;s9;s9;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16933.inp" -scrdir="/scratch/" chk=000057538-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 000057538 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 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 3 3 0 2 2 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 (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| 0.000152 0.000050 0.121728 0.035857 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.261848e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 989.7203582873 166 368 166 60 60 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 23 23 23 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 0 222.43599999999992 AuxInfo=1/0/N:9,10,7,8,12,11,1,2,3,6,5,4/E:(1,2)(3,4)(7,8)/CRV:6.3,12.1/rA:23ClClClO1NNCCCCC3CHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s7;s2s8;s4s6;s3s11;s7;s7;s8;s8;s6;s9;s9;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.956364 0.000000 7.414640 7.274258 0.000000 4.900226 4.984795 4.079115 0.000000 4.175477 4.174412 4.391208 2.897617 0.000000 4.942075 4.891023 3.023777 2.349824 1.404050 0.000000 2.791893 5.097598 5.272250 3.467000 1.473767 2.469191 0.000000 5.057350 2.792848 5.244783 3.534690 1.472551 2.462277 2.585810 0.000000 1.897148 5.300934 6.052883 3.207436 2.545143 3.329309 1.544708 3.372981 0.000000 5.385926 1.897252 5.869557 3.212010 2.542365 3.234034 3.453824 1.544546 3.589584 0.000000 5.227327 5.227263 2.903838 1.268033 2.460744 1.381288 3.283517 3.317549 3.572671 3.496143 0.000000 6.463070 6.434766 1.896425 2.395347 3.821820 2.489066 4.633072 4.660649 4.968831 4.854977 1.528594 0.000000 2.908899 6.100035 4.911045 3.802610 2.100806 2.582644 1.104886 3.450085 2.171184 4.419832 3.395828 4.495513 0.000000 2.946500 5.122300 6.128215 4.479713 2.101075 3.327060 1.106438 2.752142 2.174525 3.765761 4.297026 5.649519 1.779314 0.000000 4.939539 2.948719 6.167862 4.468554 2.092349 3.343362 2.692006 1.105634 3.521794 2.176069 4.307612 5.681522 3.622118 2.398559 0.000000 6.064477 2.908782 4.939789 4.032230 2.109321 2.637941 3.430521 1.106100 4.389349 2.169291 3.564991 4.659932 4.108250 3.581640 1.779919 0.000000 5.620804 5.518614 2.434724 3.242429 2.088773 1.027727 3.082771 3.048625 4.172236 4.039178 2.076208 2.614051 2.936006 3.800297 3.837826 2.912743 0.000000 2.447443 5.652872 5.596054 2.478368 2.866357 3.196041 2.217541 3.814173 1.097306 3.823474 3.022996 4.294415 2.556089 3.111388 4.229145 4.738799 4.086744 0.000000 2.430350 4.636181 6.740839 3.503224 2.904823 3.872722 2.218216 3.242798 1.099794 3.112918 4.073625 5.553290 3.107173 2.526655 3.265488 4.337528 4.787754 1.805258 0.000000 4.728911 2.436228 6.521782 3.299147 2.893857 3.740658 3.347308 2.220485 3.050304 1.098902 3.873913 5.323346 4.385718 3.625403 2.537451 3.108079 4.657905 3.341104 2.321941 0.000000 5.867605 2.440335 5.319856 2.606623 2.874348 3.074589 3.937012 2.218449 3.989324 1.097640 2.958158 4.149260 4.759046 4.483026 3.112892 2.549997 3.885350 3.921034 3.661570 1.801425 0.000000 7.276993 6.359010 2.440939 2.703398 4.465227 3.209522 5.429503 5.025843 5.671081 4.967985 2.160061 1.099518 5.439030 6.419294 6.108996 4.921139 3.379088 4.972735 6.100551 5.506386 4.084912 0.000000 6.378733 7.293936 2.440011 2.718802 4.445036 3.193122 4.965058 5.453168 5.104223 5.610151 2.161161 1.099760 4.677594 6.037979 6.419775 5.590220 3.353498 4.282571 5.793759 5.913842 4.932714 1.803070 0.000000 C6H11Cl3N2O 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 0 222.43599999999992 AuxInfo=1/0/N:9,10,7,8,12,11,1,2,3,6,5,4/E:(1,2)(3,4)(7,8)/CRV:6.3,12.1/rA:23ClClClO1NNCCCCC3CHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s7;s2s8;s4s6;s3s11;s7;s7;s8;s8;s6;s9;s9;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.4475533 0.3611630 0.2255019 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= 5671 NPrTT= 26847 LenC2= 5008 LenP2D= 15970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.17D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1799.12791444690 -1798.70177571388 0.426138733017 -1799.10489295715 -0.403117243263 -1799.30906726151 -0.204174304365 -1799.32298786194 -0.013920600425 -1799.32829720000 -0.005309338063 -1799.32915613540 -0.000858935397 -1799.32945265826 -0.000296522864 -1799.32949001136 -0.000037353102 -1799.32949472133 -0.000004709968 -1799.32936374045 0.000130980883 -1799.32936389514 -0.000000154690 -1799.32936364126 0.000000253879 -1799.32936404038 -0.000000399119 -1799.32936406930 -0.000000028917 -1799.32936407058 -0.000000001284 -1799.32936407060 -0.000000000021 -1799.32936407060 -0.000000000001 -1799.32936407 18 1.793465861543e+03 -6.237108012357e+03 1.654592428457e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 939524096 MDV= 843349978 LenX= 843349978 LenY= 843321981 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= 13861 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406210. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.83D-15 1.39D-09 XBig12= 1.33D+02 5.15D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.83D-15 1.39D-09 XBig12= 3.26D+01 8.71D-01. 69 vectors produced by pass 2 Test12= 8.83D-15 1.39D-09 XBig12= 1.74D-01 6.99D-02. 69 vectors produced by pass 3 Test12= 8.83D-15 1.39D-09 XBig12= 2.65D-04 3.53D-03. 47 vectors produced by pass 4 Test12= 8.83D-15 1.39D-09 XBig12= 5.03D-08 2.36D-05. 5 vectors produced by pass 5 Test12= 8.83D-15 1.39D-09 XBig12= 4.06D-12 2.02D-07. 3 vectors produced by pass 6 Test12= 8.83D-15 1.39D-09 XBig12= 8.24D-16 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 331 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.869 0.561 119.898 -3.557 -0.800 91.839 186.413 1.548 182.867 -22.167 -2.434 180.021 (Enter /mnt/data/applications/G09/g09/l716.exe) PT922.400S 2017-05-23T18:07:40.000+02:00 -100.72305 -100.68924 -100.68840 -18.77423 -14.08642 -14.05998 -10.04241 -9.99152 -9.95911 -9.95856 -9.95821 -9.95640 -9.20163 -9.16785 -9.16702 -7.02732 -7.01418 -7.01320 -6.99345 -6.99260 -6.98014 -6.97986 -6.97931 -6.97903 -0.99388 -0.93644 -0.82070 -0.79150 -0.77576 -0.76124 -0.69532 -0.68191 -0.64521 -0.58641 -0.58112 -0.56138 -0.50436 -0.47336 -0.46752 -0.45034 -0.43695 -0.42161 -0.40461 -0.40141 -0.37949 -0.37565 -0.36436 -0.36408 -0.35562 -0.34901 -0.33355 -0.29979 -0.28623 -0.26419 -0.26239 -0.25610 -0.25588 -0.25224 -0.24300 -0.20784 -0.06347 -0.06163 -0.03809 -0.02255 0.03988 0.05785 0.06729 0.08735 0.08955 0.10311 0.10361 0.12528 0.12632 0.14088 0.14501 0.15745 0.16726 0.17851 0.18135 0.19146 0.22172 0.22637 0.23075 0.23972 0.24554 0.25820 0.27044 0.28133 0.29317 0.29409 0.32981 0.33318 0.34888 0.36322 0.37388 0.37985 0.40132 0.43934 0.45386 0.46715 0.47206 0.50221 0.56401 0.57768 0.59753 0.61895 0.62276 0.62557 0.67383 0.68155 0.70602 0.71453 0.72554 0.73035 0.74227 0.74757 0.77533 0.80078 0.81702 0.81891 0.83305 0.85876 0.88844 0.90238 0.92412 0.96120 0.96556 1.00066 1.01026 1.04362 1.06007 1.07610 1.09587 1.11715 1.13998 1.18972 1.21048 1.25487 1.33895 1.38687 1.42423 1.69990 5.86869 5.88417 5.90179 5.90343 5.90496 5.90550 5.90875 5.91969 5.92618 8.63556 8.67225 8.69007 22.34447 22.44328 22.49130 22.54469 22.57193 22.61474 31.42345 31.45435 41.53368 217.50636 217.55029 217.56882 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 Cl Cl Cl O N N C C C C C C H H H H H H H H H H H -0.071662 -0.071572 -0.061992 -0.256469 -0.076415 -0.362479 -0.321051 -0.316464 -0.563325 -0.554279 0.311070 -0.654632 0.244441 0.233229 0.230882 0.243740 0.329485 0.305681 0.255997 0.262105 0.291115 0.301046 0.301547 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl O N N C C C C C C -0.071662 -0.071572 -0.061992 -0.256469 -0.076415 -0.032994 0.156619 0.158158 -0.001647 -0.001058 0.311070 -0.052038 0.00000 1.01777921e+00 -5.38002908e-02 -5.39508638e-01 1.24869465e+02 5.61288272e-01 1.19898174e+02 -3.55711024e+00 -8.00311419e-01 9.18393747e+01 -11.9237 -4.6496 -3.6231 0.0020 0.0021 0.0025 12.1163 35.5234 44.1815 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 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1.7279 1.4054 1.6504 1.2179 1.2256 1.0931 1.0790 1.0771 1.1001 1.1004 1.5329 8.1268 1.0597 1.0611 1.1000 1.0907 1.0567 1.0728 1.0591 1.1092 1.1108 1.1111 1.0782 0.0000 0.0039 0.0112 0.0088 0.0169 0.0085 0.0297 0.0261 0.1503 0.1432 0.1045 0.1868 0.2830 0.5208 0.6666 0.3302 0.4240 0.7647 0.9204 0.2873 1.5856 1.4687 1.8480 0.3991 0.4140 2.0544 0.8467 3.1702 0.8772 0.9723 2.4049 2.2684 0.9975 1.4473 0.8749 1.8019 1.8681 1.0664 1.1031 1.1383 1.6471 1.4367 1.7730 1.3168 1.3337 1.2971 1.3165 1.3236 1.3695 1.3875 1.9998 12.3857 5.6163 5.6334 6.0804 6.0465 5.8729 5.9686 5.9120 6.4967 6.5589 6.5724 7.5294 0.2410 1.2932 2.0789 1.3703 0.2101 2.1481 7.4435 10.1985 4.0508 13.2698 1.5411 13.3923 2.3926 18.4003 3.1555 16.6848 2.4011 44.4061 10.6882 90.8153 80.9686 76.4632 40.1633 8.0247 9.3064 3.4144 7.0813 10.0784 4.7911 5.6999 0.1060 4.0921 29.8261 21.6019 0.0027 8.3535 16.3465 6.8789 11.7441 20.4833 13.4242 10.1552 12.4732 0.7569 2.3936 27.1006 10.1772 11.8349 6.2982 19.2411 100.3994 121.9744 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