Gaussian 09 GINC-KIMIK2029 CBGUSER 000138443 EM64L-G09RevD.01 12-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 179.58139999999997 0 1 AuxInfo=1/0/N:11,13,12,9,8,7,6,10,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3/rA:24ClC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s1s4;s5;s8;s9s12;s6;s7;s8;s9;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18124.inp" -scrdir="/scratch/" chk=000138443.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 000138443 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 11 12 12 13 10 3 4 8 5 9 6 10 7 11 7 14 15 12 16 13 17 18 19 20 21 22 13 23 24 1.7759 1.4153 1.4044 1.4045 1.4044 1.4044 1.3952 1.4972 1.3951 1.4973 1.3918 1.087 1.0869 1.3951 1.0854 1.3951 1.087 1.0963 1.093 1.0959 1.0951 1.0951 1.3918 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 4 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 2 2 12 3 3 13 1 1 1 4 4 18 5 5 5 20 20 21 8 8 13 9 9 12 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 4 8 8 5 9 9 6 10 10 7 11 11 7 14 14 6 15 15 12 16 16 13 17 17 4 18 19 18 19 19 20 21 22 21 22 22 13 23 23 12 24 24 119.2785 119.2797 121.4419 119.2759 119.2691 121.4551 120.6781 122.0345 117.2874 120.6779 122.0202 117.3019 120.0398 120.9487 119.0114 120.0498 121.0905 118.8597 120.6745 122.7402 116.5798 120.6866 121.8789 117.4344 110.5221 106.9166 109.5615 110.3504 113.9839 105.1538 111.9797 110.582 110.5845 106.9386 106.9454 109.6741 120.0493 119.9889 119.9615 120.0408 119.974 119.9851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 4 4 8 8 3 3 8 8 3 3 4 4 2 2 9 9 2 2 5 5 2 2 10 10 2 2 2 6 6 6 3 3 11 11 3 3 3 7 7 7 4 4 14 14 2 2 16 16 3 3 17 17 8 8 23 23 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 10 10 7 7 7 7 11 11 11 11 11 11 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 13 5 9 5 9 6 10 6 10 12 16 12 16 7 11 7 11 13 17 13 17 7 14 7 14 1 18 19 1 18 19 6 15 6 15 20 21 22 20 21 22 5 15 5 15 13 23 13 23 12 24 12 24 9 24 9 24 0.0023 179.9963 179.9992 -0.0068 -0.0018 -179.9826 -179.9986 0.0205 0.008 -179.1128 -179.9951 0.8841 -0.0025 179.9399 -179.9964 -0.054 0.0006 179.9813 179.9945 -0.0248 0.0014 179.8734 179.9832 -0.1449 -90.0153 151.936 33.8901 90.0032 -28.0455 -146.0913 0.0021 -179.9858 -179.9429 0.0691 -179.9921 -60.8374 60.8431 -0.0478 119.1068 -119.2127 -0.0016 179.9866 -179.8761 0.1122 -0.003 -179.8053 179.1701 -0.6323 0.0044 179.9455 -179.9771 -0.036 -0.0033 -179.9443 179.7991 -0.142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 144 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 24 24 24 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= 5460 NPrTT= 27333 LenC2= 5127 LenP2D= 17709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.01D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00739 0.00800 0.01561 0.01654 0.01982 0.01997 0.02052 0.02084 0.02089 0.02093 0.02137 0.02157 0.02166 0.02169 0.02172 0.02180 0.02238 0.05318 0.07130 0.07218 0.07522 0.13190 0.15518 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16012 0.16083 0.16188 0.17821 0.22004 0.22335 0.22493 0.22967 0.24347 0.24506 0.24891 0.25011 0.25335 0.32847 0.33455 0.34096 0.34175 0.34234 0.34334 0.34680 0.35163 0.35166 0.35182 0.35261 0.35328 0.35499 0.38101 0.41405 0.42102 0.42964 0.43907 0.45637 0.45805 0.45896 0.45962 0.46700 0.51381 RFO step: Lambda=-8.13582604D-06. 1 2 3 0.00205947 0.00000441 0.00000000 0.00000652 0.00000556 0.00000556 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.64833 2.74351 2.73663 2.71096 2.73770 2.71292 2.64631 2.82791 2.64459 2.86703 2.69378 2.07250 2.07134 2.63903 2.06803 2.63837 2.06879 2.07560 2.07767 2.08363 2.09154 2.09145 2.69969 2.07033 2.07040 2.08359 2.07111 2.12848 2.09522 2.07054 2.11742 2.07611 2.12840 2.07834 2.07063 2.11258 2.09997 2.12042 2.08349 2.07927 2.12021 2.08440 2.07858 2.11571 2.08263 2.08450 2.11755 2.07828 2.08736 1.96464 1.80602 1.79937 1.95736 1.99195 1.92979 1.93330 1.94943 1.94839 1.88103 1.88101 1.86731 2.09759 2.09584 2.08971 2.09372 2.09917 2.09028 -0.01645 3.12871 3.12044 -0.01759 0.02275 -3.09066 -3.11397 0.05580 0.01711 -3.09619 -3.12932 0.04057 0.00163 -3.13669 3.13956 0.00124 0.00609 -3.13714 -3.13190 0.00806 -0.01466 3.13001 3.09957 -0.03894 -1.33349 2.92148 0.70971 1.83633 -0.19189 -2.40367 0.00695 -3.13796 -3.13789 0.00039 3.13898 -1.04719 1.04268 0.00072 2.09773 -2.09558 -0.00038 -3.13867 3.13814 -0.00014 -0.00463 -3.13578 3.10863 -0.02251 0.00653 3.14145 -3.13343 0.00149 -0.00741 3.14082 3.12378 -0.01118 0.00078 -0.00030 -0.00055 -0.00032 -0.00063 -0.00034 0.00028 -0.00038 0.00028 0.00003 -0.00022 -0.00011 -0.00011 0.00028 -0.00010 0.00031 -0.00009 -0.00003 -0.00013 -0.00005 -0.00008 -0.00010 -0.00050 -0.00005 -0.00006 0.00010 0.00015 -0.00025 -0.00001 0.00006 -0.00006 0.00010 0.00019 -0.00029 0.00014 0.00013 -0.00027 -0.00020 0.00013 0.00007 -0.00013 0.00009 0.00004 -0.00013 0.00034 -0.00020 -0.00012 0.00033 -0.00020 -0.00020 0.00002 -0.00008 0.00019 0.00024 -0.00023 0.00010 -0.00002 -0.00002 -0.00008 -0.00008 0.00009 -0.00001 -0.00003 0.00004 0.00005 -0.00008 0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00005 0.00003 -0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00000 -0.00003 -0.00001 -0.00001 0.00004 0.00004 0.00005 0.00002 -0.00003 -0.00001 -0.00003 -0.00008 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00006 0.00003 0.00000 -0.00005 0.00004 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00002 0.00001 0.00003 0.00573 -0.00115 -0.00034 -0.00050 -0.00060 -0.00045 0.00021 -0.00112 -0.00001 -0.00035 -0.00032 -0.00020 -0.00020 0.00026 -0.00031 0.00017 -0.00019 -0.00014 -0.00004 -0.00016 -0.00023 -0.00020 -0.00055 -0.00017 -0.00015 0.00023 0.00051 -0.00073 -0.00004 0.00030 -0.00026 0.00000 0.00097 -0.00104 0.00026 0.00034 -0.00060 -0.00023 0.00057 -0.00034 -0.00020 0.00045 -0.00025 -0.00060 0.00068 -0.00008 -0.00047 0.00098 -0.00051 0.00039 -0.00350 -0.00158 0.00111 0.00212 0.00078 0.00038 -0.00025 -0.00005 -0.00042 -0.00039 0.00071 0.00015 0.00009 -0.00024 0.00013 0.00004 -0.00017 0.00067 -0.00028 0.00277 0.00182 -0.00148 0.00220 -0.00367 0.00001 -0.00099 -0.00101 0.00118 0.00116 0.00048 -0.00001 0.00146 0.00097 -0.00137 -0.00059 -0.00233 -0.00155 0.00118 0.00070 -0.00237 -0.00284 -0.00142 0.00201 -0.00171 0.00225 0.00568 0.00196 -0.00083 -0.00014 -0.00034 0.00034 -0.00005 -0.00048 0.00022 -0.00055 -0.00098 -0.00028 0.00000 -0.00069 0.00047 -0.00021 -0.00038 -0.00019 -0.00034 -0.00016 0.00001 0.00076 -0.00078 -0.00003 0.00089 0.00013 0.00071 -0.00004 0.00221 -0.00029 -0.00118 -0.00051 -0.00121 -0.00057 0.00073 -0.00117 0.00079 0.00034 -0.00017 -0.00021 -0.00021 0.00062 -0.00012 0.00076 -0.00018 -0.00004 -0.00038 -0.00001 -0.00009 -0.00018 -0.00081 0.00000 -0.00005 0.00018 0.00048 -0.00068 -0.00018 0.00007 0.00011 0.00045 0.00039 -0.00069 0.00046 0.00037 -0.00083 -0.00064 0.00024 0.00041 -0.00029 0.00011 0.00018 -0.00044 0.00181 -0.00137 -0.00043 0.00167 -0.00124 -0.00150 0.00156 -0.00147 0.00157 0.00079 -0.00118 0.00017 0.00018 0.00007 -0.00055 -0.00053 0.00063 -0.00004 -0.00032 0.00037 0.00033 -0.00059 0.00025 0.00077 0.00158 -0.00284 -0.00203 0.00130 -0.00488 0.00503 -0.00114 0.00192 0.00160 -0.00178 -0.00211 -0.00173 -0.00031 -0.00256 -0.00114 0.00079 -0.00138 0.00161 -0.00056 -0.00243 -0.00179 0.00358 0.00422 0.00357 0.00154 0.00114 -0.00262 -0.00466 -0.00505 0.00064 0.00035 -0.00076 -0.00106 -0.00182 -0.00228 -0.00131 -0.00039 -0.00084 0.00012 0.00148 0.00178 0.00084 0.00113 -0.00053 -0.00127 -0.00015 -0.00090 0.00061 -0.00138 0.00279 0.00080 -0.00077 0.00122 -0.00003 0.00196 0.00794 -0.00144 -0.00152 -0.00100 -0.00182 -0.00103 0.00094 -0.00228 0.00078 -0.00001 -0.00049 -0.00041 -0.00042 0.00087 -0.00042 0.00094 -0.00037 -0.00018 -0.00042 -0.00016 -0.00033 -0.00038 -0.00136 -0.00018 -0.00020 0.00041 0.00100 -0.00141 -0.00021 0.00037 -0.00015 0.00045 0.00135 -0.00174 0.00072 0.00071 -0.00143 -0.00087 0.00080 0.00006 -0.00049 0.00056 -0.00007 -0.00104 0.00250 -0.00145 -0.00090 0.00265 -0.00175 -0.00111 -0.00193 -0.00304 0.00266 0.00289 -0.00044 0.00055 -0.00006 0.00002 -0.00097 -0.00092 0.00133 0.00011 -0.00023 0.00013 0.00045 -0.00055 0.00009 0.00144 0.00130 -0.00006 -0.00021 -0.00019 -0.00268 0.00136 -0.00113 0.00094 0.00059 -0.00060 -0.00095 -0.00125 -0.00032 -0.00110 -0.00017 -0.00057 -0.00196 -0.00072 -0.00211 -0.00125 -0.00108 0.00121 0.00138 0.00215 0.00357 -0.00058 -0.00038 0.00104 -0.00311 -0.00019 0.00020 -0.00111 -0.00071 -0.00187 -0.00276 -0.00109 -0.00093 -0.00183 -0.00015 0.00148 0.00109 0.00131 0.00092 -0.00090 -0.00147 -0.00049 -0.00105 0.00062 -0.00061 0.00201 0.00077 0.00012 0.00135 0.00068 0.00191 3.65627 2.74207 2.73510 2.70996 2.73589 2.71189 2.64726 2.82563 2.64537 2.86702 2.69329 2.07209 2.07092 2.63990 2.06760 2.63931 2.06842 2.07542 2.07724 2.08346 2.09121 2.09107 2.69834 2.07015 2.07020 2.08399 2.07211 2.12707 2.09500 2.07091 2.11727 2.07656 2.12975 2.07660 2.07136 2.11328 2.09854 2.11955 2.08430 2.07934 2.11972 2.08496 2.07851 2.11467 2.08513 2.08305 2.11665 2.08093 2.08560 1.96353 1.80408 1.79633 1.96002 1.99484 1.92935 1.93385 1.94936 1.94841 1.88006 1.88009 1.86864 2.09769 2.09561 2.08984 2.09417 2.09862 2.09036 -0.01500 3.13001 3.12038 -0.01780 0.02257 -3.09333 -3.11261 0.05467 0.01804 -3.09560 -3.12992 0.03962 0.00038 -3.13701 3.13847 0.00107 0.00551 -3.13910 -3.13262 0.00595 -0.01591 3.12893 3.10079 -0.03756 -1.33133 2.92505 0.70912 1.83595 -0.19085 -2.40678 0.00676 -3.13776 -3.13900 -0.00033 3.13711 -1.04995 1.04159 -0.00022 2.09591 -2.09573 0.00110 -3.13758 3.13945 0.00078 -0.00554 -3.13725 3.10814 -0.02357 0.00715 3.14084 -3.13142 0.00227 -0.00729 -3.14101 3.12446 -0.00927 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000777 0.000169 0.009152 0.002060 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.086045e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 11 12 12 13 10 3 4 8 5 9 6 10 7 11 7 14 15 12 16 13 17 18 19 20 21 22 13 23 24 1.9306 1.4518 1.4482 1.4346 1.4487 1.4356 1.4004 1.4965 1.3995 1.5172 1.4255 1.0967 1.0961 1.3965 1.0944 1.3962 1.0948 1.0984 1.0995 1.1026 1.1068 1.1067 1.4286 1.0956 1.0956 -DE/DX = 0.0008|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 4 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 2 2 12 3 3 13 1 1 1 4 4 18 5 5 5 20 20 21 8 8 13 9 9 12 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 4 8 8 5 9 9 6 10 10 7 11 11 7 14 14 6 15 15 12 16 16 13 17 17 4 18 19 18 19 19 20 21 22 21 22 22 13 23 23 12 24 24 119.3808 118.6659 121.9528 120.0471 118.6332 121.3194 118.9522 121.9484 119.08 118.6385 121.0417 120.3195 121.4908 119.3755 119.1335 121.479 119.4271 119.0936 121.2212 119.3261 119.4331 121.3267 119.0765 119.5967 112.5656 103.4771 103.0964 112.1487 114.1302 110.5688 110.7698 111.694 111.6345 107.775 107.7741 106.9888 120.1828 120.0827 119.7318 119.9612 120.2737 119.764 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 4 4 8 8 3 3 8 8 3 3 4 4 2 2 9 9 2 2 5 5 2 2 10 10 2 2 2 6 6 6 3 3 11 11 3 3 3 7 7 7 4 4 14 14 2 2 16 16 3 3 17 17 8 8 23 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 10 10 7 7 7 7 11 11 11 11 11 11 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 5 9 5 9 6 10 6 10 12 16 12 16 7 11 7 11 13 17 13 17 7 14 7 14 1 18 19 1 18 19 6 15 6 15 20 21 22 20 21 22 5 15 5 15 13 23 13 23 12 24 12 24 9 24 9 -0.9422 179.2618 178.7882 -1.0078 1.3037 -177.0815 -178.4175 3.1973 0.9801 -177.3987 -179.2967 2.3245 0.0935 -179.719 179.8838 0.0713 0.3487 -179.7448 -179.4446 0.462 -0.8397 179.3365 177.5925 -2.2313 -76.4031 167.3885 40.6631 105.2137 -10.9947 -137.7201 0.3984 -179.7918 -179.7877 0.0221 179.8505 -59.9994 59.7414 0.0411 120.1912 -120.068 -0.022 -179.8325 179.8021 -0.0083 -0.2655 -179.6671 178.1116 -1.29 0.3739 179.9917 -179.5322 0.0856 -0.4245 -180.0442 178.9792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.58139999999997 AuxInfo=1/0/N:11,13,12,9,8,7,6,10,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3/rA:24ClC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s1s4;s5;s8;s9s12;s6;s7;s8;s9;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.520114 0.000000 4.725740 1.415268 0.000000 2.694390 1.404373 2.432962 0.000000 5.181666 2.432922 1.404364 2.788839 0.000000 3.452303 2.432758 2.808586 1.395213 2.414136 0.000000 4.657741 2.808473 2.432670 2.414092 1.395123 1.391780 0.000000 3.709737 1.404469 2.433060 2.450006 3.712233 3.723882 4.212872 0.000000 5.775096 2.432863 1.404395 3.712106 2.450093 4.212908 3.723821 2.788781 0.000000 1.775907 2.538602 3.824205 1.497208 4.284920 2.470548 3.761328 2.932013 4.971420 0.000000 6.614977 3.824164 2.538510 4.285032 1.497311 3.761562 2.470750 4.971525 2.931993 5.779909 0.000000 4.983117 2.432711 2.808583 3.723741 4.212876 4.865413 5.060498 1.395113 2.414009 4.327071 5.173726 0.000000 5.882895 2.808539 2.432797 4.212842 3.723880 5.060620 4.865409 2.414108 1.395118 5.173785 4.327053 1.391766 0.000000 3.496597 3.422374 3.895443 2.165172 3.392546 1.086972 2.141484 4.611571 5.299807 2.670495 4.612053 5.839857 6.124453 0.000000 5.421804 3.895261 3.423197 3.391458 2.166547 2.139818 1.086938 5.299707 4.612926 4.610206 2.673245 6.124816 5.840943 2.443573 0.000000 3.261851 2.190760 3.437003 2.738980 4.617624 4.127781 4.892339 1.085374 3.872661 2.620216 5.958827 2.116467 3.372892 4.839467 5.961141 0.000000 6.740941 3.433119 2.183177 4.610860 2.725202 4.881748 4.114265 3.874948 1.086978 5.954005 2.603742 3.380657 2.127262 5.950600 4.826405 4.957976 0.000000 2.342803 3.393466 4.544197 2.141285 4.752259 2.585559 3.958219 3.933139 5.785144 1.096292 6.205254 5.319758 6.105950 2.366914 4.622551 3.625330 6.710204 0.000000 2.376625 2.767242 4.148035 2.183276 4.856162 3.354457 4.543350 2.677597 5.097475 1.093014 6.339517 4.002947 5.041194 3.647795 5.458167 2.073841 6.139209 1.738681 0.000000 7.036945 4.594141 3.450221 4.775397 2.161274 3.948241 2.557166 5.850553 4.011977 6.227448 1.095857 6.186682 5.406128 4.596056 2.287362 6.777789 3.687441 6.496884 6.897932 0.000000 7.292971 4.184955 2.860036 4.794516 2.143379 4.400621 3.191541 5.195134 2.931890 6.270638 1.095106 5.226035 4.258220 5.275741 3.422609 6.215026 2.417974 6.686918 6.687640 1.760522 0.000000 6.873841 4.185552 2.860088 4.795460 2.143373 4.401601 3.192173 5.195639 2.931296 6.271874 1.095057 5.226183 4.257904 5.276156 3.423045 6.211655 2.416274 6.816473 6.836329 1.760560 1.790496 0.000000 5.479090 3.415164 3.894737 4.601262 5.299023 5.831675 6.120029 2.154270 3.398193 4.953967 6.233492 1.086157 2.150970 6.757010 7.191677 2.423860 4.270143 5.957775 4.450049 7.259678 6.240588 6.239815 0.000000 6.886808 3.894702 3.415106 5.298997 4.601218 6.120089 5.831534 3.398427 2.154121 6.233641 4.953651 2.151225 1.086163 7.191345 6.758163 4.260327 2.438696 7.174879 6.042513 6.049500 4.754284 4.753354 2.477052 0.000000 1.0327586 0.5762971 0.3941622 -9.91029 -9.90433 -9.90399 -9.90354 -9.90350 -9.90335 -9.89977 -9.88982 -9.16370 -6.98924 -6.97540 -6.97539 -0.81901 -0.79100 -0.75834 -0.72475 -0.68438 -0.67090 -0.64398 -0.58585 -0.57279 -0.56217 -0.51973 -0.46753 -0.46182 -0.44956 -0.41817 -0.40099 -0.39771 -0.38593 -0.38085 -0.37733 -0.36770 -0.35202 -0.34421 -0.34165 -0.32736 -0.29801 -0.29543 -0.29326 -0.25643 -0.24750 -0.24354 -0.23022 -0.19142 -0.07701 -0.03873 -0.01640 0.03490 0.05239 0.09329 0.09574 0.10354 0.11810 0.12416 0.13965 0.14331 0.14637 0.15103 0.15890 0.16336 0.17249 0.17559 0.19814 0.21490 0.22099 0.23715 0.23968 0.24899 0.25833 0.26429 0.26757 0.28358 0.28432 0.30834 0.31490 0.32063 0.33896 0.34315 0.35427 0.36100 0.37259 0.38375 0.38705 0.39357 0.39737 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.68285 -9.94455 -9.91317 -9.91309 -9.91283 -9.91029 -9.90433 -9.90399 -9.90354 -9.90350 -9.90335 -9.89977 -9.88982 -9.16370 -6.98924 -6.97540 -6.97539 -0.81901 -0.79100 -0.75834 -0.72475 -0.68438 -0.67090 -0.64398 -0.58585 -0.57279 -0.56217 -0.51973 -0.46753 -0.46182 -0.44956 -0.41817 -0.40099 -0.39771 -0.38593 -0.38085 -0.37733 -0.36770 -0.35202 -0.34421 -0.34165 -0.32736 -0.29801 -0.29543 -0.29326 -0.25643 -0.24750 -0.24354 -0.23022 -0.19142 -0.07701 -0.03873 -0.01640 0.03490 0.05239 0.09329 0.09574 0.10354 0.11810 0.12416 0.13965 0.14331 0.14637 0.15103 0.15890 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6.192617 2.164329 3.434237 5.033406 6.318914 1.095569 2.189442 6.830637 7.272764 2.483536 4.336611 6.116858 4.613358 7.351536 6.326603 6.306513 0.000000 6.830418 3.953954 3.461551 5.401982 4.678522 6.192306 5.894303 3.436809 2.166085 6.332325 5.002421 2.189824 1.095609 7.273338 6.826354 4.335861 2.489193 7.346940 6.186211 6.105015 4.788319 4.780533 2.515868 0.000000 1.0064523 0.5482516 0.3765057 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= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 27333 LenC2= 5113 LenP2D= 17544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.08D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -923.009834897059 -923.087377931882 -0.077543034823 -923.207933878759 -0.120555946876 -923.201292996965 0.006640881793 -923.213256748888 -0.011963751923 -923.215109994791 -0.001853245903 -923.215132074344 -0.000022079553 -923.215141997549 -0.000009923205 -923.215205323454 -0.000063325905 -923.215205534789 -0.000000211335 -923.215205484514 0.000000050275 -923.215205638996 -0.000000154482 -923.215205642897 -0.000000003901 -923.215205643198 -0.000000000301 -923.215205643210 -0.000000000011 -923.215205643237 -0.000000000028 -923.215205643 16 9.204082116364e+02 -3.815146761608e+03 1.148338247842e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.04935146e-01 2.34620596e-01 5.74193772e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.025023232 -0.012932932 -0.040833086 -0.007355933 -0.007047787 0.000942894 0.007286357 0.001442598 -0.001111527 -0.026055120 0.014595502 0.009775429 0.001757725 0.035341961 -0.001382139 -0.012388833 -0.008005181 0.002778777 0.010816992 0.003712852 -0.002221049 0.005500882 -0.025595227 -0.000542963 0.017675546 -0.017577507 -0.001965095 0.013005090 0.011111984 0.039115277 0.004522632 0.002240903 -0.000690850 -0.020906199 -0.009080195 0.003344045 0.021149260 0.011127013 -0.003205414 -0.006739095 0.000856977 0.000930412 0.003521837 0.005276129 -0.000575910 -0.007281864 0.001491922 0.000464636 0.002801706 0.005775426 -0.000571194 -0.001772970 0.004368851 -0.000326904 0.001674595 -0.006803114 -0.001523330 -0.002421641 0.003884500 0.000199564 0.008343739 -0.002248560 0.002330684 0.007293355 -0.002396432 -0.004437104 -0.001027148 -0.006353386 0.000246268 0.005622317 -0.003186297 -0.000741422 0.040833086 0.011795588 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -923.232927556282 -923.233026493060 -0.000098936777 -923.233021073463 0.000005419597 -923.233029208312 -0.000008134848 -923.233138387163 -0.000109178851 -923.233138346226 0.000000040937 -923.233138580032 -0.000000233807 -923.233138700372 -0.000000120339 -923.233138725544 -0.000000025172 -923.233138726400 -0.000000000857 -923.233138726460 -0.000000000059 -923.233138726472 -0.000000000012 -923.233138726 12 9.194461011319e+02 -3.780364402301e+03 1.131541533007e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.674152 -9.956029 -9.926064 -9.924558 -9.923684 -9.921654 -9.915400 -9.911779 -9.911311 -9.910313 -9.910096 -9.908966 -9.900178 -9.152658 -6.978330 -6.964885 -6.964828 -0.805087 -0.763155 -0.750165 -0.716409 -0.677405 -0.670717 -0.647145 -0.590600 -0.566235 -0.561993 -0.515933 -0.464882 -0.463959 -0.444594 -0.416746 -0.398772 -0.389989 -0.383599 -0.379566 -0.368841 -0.367829 -0.354104 -0.342667 -0.336464 -0.332459 -0.298920 -0.296303 -0.292571 -0.254488 -0.242961 -0.240035 -0.227604 -0.199074 -0.085145 -0.047975 -0.038466 0.009862 0.042773 0.085932 0.091552 0.097698 0.113258 0.123652 0.131786 0.136079 0.142484 0.144336 0.151956 0.157640 0.162386 0.166429 0.187641 0.209607 0.212576 0.235018 0.239186 0.249818 0.252538 0.254966 0.259858 0.268029 0.283771 0.304161 0.313716 0.317822 0.330638 0.334233 0.352497 0.352987 0.358072 0.372051 0.373189 0.378365 0.387962 0.391351 0.396954 0.407654 0.412387 0.421794 0.429630 0.430656 0.440641 0.473380 0.478337 0.482772 0.498555 0.539324 0.545319 0.582243 0.590892 0.599212 0.619027 0.629060 0.638692 0.642593 0.675434 0.706289 0.737083 0.749566 0.758652 0.785002 0.810291 0.854462 0.890466 0.916139 0.928840 0.963126 0.978522 0.984642 0.996333 1.018720 1.032687 1.065030 1.089478 1.098654 1.116990 1.161331 1.170984 1.186392 1.206905 1.227855 1.253303 1.331565 1.367232 1.422399 1.468861 5.918630 5.927288 5.940859 8.674294 22.273121 22.476029 22.561362 22.572629 22.589444 22.619992 22.636408 22.667393 22.699224 22.719301 22.765918 22.799285 217.546407 137.017159 15.957143 15.955179 15.954422 15.953458 15.953450 15.954500 15.955321 15.955406 15.954225 15.954447 15.954120 15.955661 21.398523 20.480131 20.497516 20.497579 1.491563 1.862266 1.687788 2.055783 1.635017 1.626615 1.774897 1.749703 1.469386 1.481374 1.356522 1.192108 1.445624 1.187341 1.137527 1.198967 1.251928 1.016006 1.397468 1.355862 1.456823 1.364235 1.219492 1.184298 1.369529 1.503211 1.505354 1.096526 1.403111 2.304640 2.080226 1.215104 1.298516 1.580385 1.437118 1.876437 1.778513 1.568169 1.132312 1.237375 1.195386 1.132463 1.214534 1.235700 1.564106 1.123144 1.204448 1.258047 1.138828 1.326470 0.969252 1.253336 1.249972 0.991487 1.038341 1.300930 1.328901 1.503556 1.190347 1.547714 1.282245 1.366848 1.498280 1.415946 1.868309 1.746154 1.762242 1.768318 1.814172 1.589729 2.188543 1.916994 1.758463 1.419741 1.761603 1.698921 1.825846 1.883934 1.667831 2.560724 2.181412 1.622962 1.714690 1.762731 1.893454 1.667439 2.560375 2.450015 2.115422 1.748587 2.649319 2.589509 2.226702 3.056595 3.285734 2.751000 2.955143 3.026259 3.004659 2.485066 1.909613 2.582006 2.532714 2.789361 2.918890 2.970397 3.027875 2.934846 3.000765 2.963302 2.977492 3.451608 2.588224 2.678068 2.720255 2.646091 2.688930 2.883515 2.873509 2.671895 2.951957 2.895846 2.736522 2.707148 2.914975 2.883618 16.521906 16.520226 16.569482 34.756275 57.411086 57.407295 57.403679 57.401197 57.411671 57.403275 57.391755 57.400529 57.403696 57.395096 57.389579 57.379203 561.709515 9.194461011319D+02 PT699.400S 2017-07-12T15:06:15.000+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 23 24 Cl C C C C C C C C C C C C H H H H H H H H H H H -0.009594 0.252143 0.224720 0.388216 0.349256 -0.389406 -0.485562 -0.390037 -0.396730 -0.878315 -0.844810 -0.270665 -0.260250 0.243473 0.241738 0.242079 0.250610 0.286743 0.271681 0.241953 0.231765 0.233299 0.234244 0.233451 0.00000 -9.92165 -9.91540 -9.91178 -9.91131 -9.91031 -9.91010 -9.90897 -9.90018 -9.15266 -6.97833 -6.96488 -6.96483 -0.80509 -0.76315 -0.75016 -0.71641 -0.67740 -0.67072 -0.64715 -0.59060 -0.56624 -0.56199 -0.51593 -0.46488 -0.46396 -0.44459 -0.41675 -0.39877 -0.38999 -0.38360 -0.37957 -0.36884 -0.36783 -0.35410 -0.34267 -0.33646 -0.33246 -0.29892 -0.29630 -0.29257 -0.25449 -0.24296 -0.24003 -0.22760 -0.19907 -0.08514 -0.04798 -0.03847 0.00986 0.04277 0.08593 0.09155 0.09770 0.11326 0.12365 0.13179 0.13608 0.14248 0.14434 0.15196 0.15764 0.16239 0.16643 0.18764 0.20961 0.21258 0.23502 0.23919 0.24982 0.25254 0.25497 0.25986 0.26803 0.28377 0.30416 0.31372 0.31782 0.33064 0.33423 0.35250 0.35299 0.35807 0.37205 0.37319 0.37836 0.38796 0.39135 0.39695 0.40765 0.41239 0.42179 0.42963 0.43066 0.44064 0.47338 0.47834 0.48277 0.49855 0.53932 0.54532 0.58224 0.59089 0.59921 0.61903 0.62906 0.63869 0.64259 0.67543 0.70629 0.73708 0.74957 0.75865 0.78500 0.81029 0.85446 0.89047 0.91614 0.92884 0.96313 0.97852 0.98464 0.99633 1.01872 1.03269 1.06503 1.08948 1.09865 1.11699 1.16133 1.17098 1.18639 1.20690 1.22785 1.25330 1.33156 1.36723 1.42240 1.46886 5.91863 5.92729 5.94086 8.67429 22.27312 22.47603 22.56136 22.57263 22.58944 22.61999 22.63641 22.66739 22.69922 22.71930 22.76592 22.79929 217.54641 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.67415 -9.95603 -9.92606 -9.92456 -9.92368 -9.92165 -9.91540 -9.91178 -9.91131 -9.91031 -9.91010 -9.90897 -9.90018 -9.15266 -6.97833 -6.96488 -6.96483 -0.80509 -0.76315 -0.75016 -0.71641 -0.67740 -0.67072 -0.64715 -0.59060 -0.56624 -0.56199 -0.51593 -0.46488 -0.46396 -0.44459 -0.41675 -0.39877 -0.38999 -0.38360 -0.37957 -0.36884 -0.36783 -0.35410 -0.34267 -0.33646 -0.33246 -0.29892 -0.29630 -0.29257 -0.25449 -0.24296 -0.24003 -0.22760 -0.19907 -0.08514 -0.04798 -0.03847 0.00986 0.04277 0.08593 0.09155 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0.10528 -0.46701 -0.19772 -0.19230 -0.17978 0.25459 0.04791 -0.22185 -0.58879 0.57288 -0.69176 -0.24399 0.31532 -0.05626 0.31995 0.44242 0.14444 0.08628 -0.36505 0.41617 -0.41399 0.40920 0.09803 0.77344 -1.42359 0.91592 -1.34666 0.72277 0.05095 -1.71731 -0.57185 -0.93337 0.48407 0.15589 0.02587 -0.66579 -0.26579 -0.23616 0.33212 -0.50187 0.27092 0.22974 1.57759 0.49240 1.98850 0.44831 0.08326 -0.48944 1.93213 1.02624 0.77076 -0.17130 0.07794 -0.00883 0.19830 -0.49735 -1.33428 -0.45080 0.59966 0.52100 0.72551 0.79726 0.74919 1.19149 -0.22438 0.79127 0.24050 0.33402 0.19445 0.15615 -0.23811 -2.15353 -1.28312 -0.73686 -1.46034 -0.11099 0.45063 1.77504 -1.89908 0.26769 -0.26790 -2.59251 -0.00019 0.00685 0.02543 0.04445 -0.03424 -0.08235 0.05775 0.01082 -0.02698 -0.06212 0.01953 0.02411 -0.04656 0.07891 0.05200 -0.02939 0.00872 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 24 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|24 H 1S|2S 0.74383 1.22403 0.97408 1.01242 1.07885 0.93475 1.79895 1.79951 1.78872 0.22844 0.22825 0.22910 0.86557 0.87455 0.73725 0.93765 0.92724 0.70944 1.17435 0.81376 0.75209 0.49063 0.90739 0.92094 0.77377 -0.17981 -0.09837 0.20424 1.17435 0.81377 0.75055 0.49104 0.91136 0.91471 0.78015 -0.18321 -0.08579 0.20749 1.17435 0.81391 0.75414 0.37552 0.88311 0.92064 0.79414 -0.27228 -0.09737 0.21146 1.17442 0.81388 0.75819 0.40436 0.90956 0.91015 0.74803 -0.04406 -0.20779 0.20158 1.17441 0.81401 0.75519 0.54989 0.92868 0.92621 0.75204 0.20546 0.08392 0.24803 1.17438 0.81404 0.75167 0.54815 0.90989 0.93675 0.77088 0.10279 0.19944 0.25324 1.17437 0.81398 0.75211 0.56369 0.94509 0.91436 0.75685 0.15686 0.05321 0.25122 1.17437 0.81398 0.75123 0.56321 0.92766 0.92859 0.75973 0.15269 0.05885 0.25613 1.17443 0.81402 0.72384 0.90123 0.89578 0.93753 0.76036 0.16633 0.29400 0.15499 1.17418 0.81429 0.72150 0.73895 0.89145 0.91959 0.92378 0.17992 0.25154 0.22003 1.17441 0.81411 0.75467 0.53709 0.91076 0.94245 0.75192 -0.02186 0.15448 0.23955 1.17441 0.81411 0.75398 0.53688 0.92430 0.92791 0.75392 0.09447 0.03334 0.24115 0.51596 0.24997 0.51642 0.24880 0.51645 0.22501 0.51805 0.23706 0.51252 0.20803 0.51058 0.21809 0.51200 0.24960 0.50739 0.25903 0.50726 0.25714 0.51585 0.25431 0.51600 0.25541 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl C C C C C C C C C C C C H H H H H H H H H H H -0.092653 0.241015 0.225590 0.442369 0.331666 -0.437845 -0.461223 -0.381746 -0.386452 -0.822504 -0.835220 -0.257586 -0.254476 0.234068 0.234782 0.258538 0.244884 0.279450 0.271326 0.238393 0.233576 0.235604 0.229848 0.228594 0.00000 9.07864148e-01 4.90694920e-01 6.38474502e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3076 1.2472 1.6228 3.0845 -81.7886 -73.6220 -88.1582 -3.1588 -7.9498 -1.4144 -0.5990 7.5676 -6.9686 -3.1588 -7.9498 -1.4144 116.5808 18.5275 16.3998 31.1125 21.8659 24.0683 21.1479 7.1576 6.9317 3.0524 -2350.7261 -1284.9117 -210.8457 -197.8493 -122.6470 -149.0238 -30.5076 -43.8181 -30.0839 -592.2692 -420.1028 -297.6383 -12.0843 -27.3278 -29.8426 0 -923.2331387 6.452E-9 3.504E-4 -0.4453522,5.6263283,-5.1809761,-2.3485119,-5.9105124,-1.0515809 C01 [X(C12H11Cl1)] 0.9078641 0.4906949 0.6384745 @ -0.000269638 -0.000322353 -0.000654504 0.000223181 0.000250004 0.000077121 -0.000088294 0.000121482 -0.000067124 0.000339004 -0.001083052 0.000008032 0.000130481 -0.001142533 0.000050111 -0.000176998 0.000472474 -0.000081977 -0.000255137 0.000332926 0.000000488 -0.000739617 0.000689071 0.000037638 -0.000141463 0.000947580 0.000057008 0.000808294 0.000751534 0.000669798 0.000066515 -0.000017650 -0.000033317 0.000696785 -0.000029084 -0.000159625 -0.000472793 -0.000574882 0.000124673 0.000103477 -0.000039143 -0.000018312 -0.000025831 -0.000109967 0.000032943 0.000204596 -0.000184795 -0.000024830 0.000020636 -0.000275301 -0.000052924 -0.000062420 -0.000145702 0.000093564 -0.000204749 0.000075530 -0.000105016 0.000097382 -0.000038915 -0.000018959 -0.000099651 0.000106933 0.000011049 -0.000100236 0.000097219 0.000035615 -0.000028194 0.000049427 0.000046923 -0.000025330 0.000069195 -0.000028373 179.58139999999997 AuxInfo=1/0/N:11,13,12,9,8,7,6,10,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3/rA:24ClC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s1s4;s5;s8;s9s12;s6;s7;s8;s9;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000138443 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H11Cl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 179.58139999999997 0 1 AuxInfo=1/0/N:11,13,12,9,8,7,6,10,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3/rA:24ClC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s1s4;s5;s8;s9s12;s6;s7;s8;s9;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12402.inp" -scrdir="/scratch/" chk=000138443-Freq.chk nprocshared=8 mem=21GB #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 000138443 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001118 0.000348 0.018328 0.004414 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.204515e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 806.1436138007 160 368 160 50 50 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.58139999999997 AuxInfo=1/0/N:11,13,12,9,8,7,6,10,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3/rA:24ClC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s1s4;s5;s8;s9s12;s6;s7;s8;s9;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.560908 0.000000 4.859149 1.451803 0.000000 2.860769 1.448159 2.503570 0.000000 5.467858 2.512532 1.448731 2.887767 0.000000 3.786252 2.453891 2.838739 1.400368 2.464535 0.000000 5.005418 2.846541 2.449638 2.465470 1.399457 1.425489 0.000000 3.578532 1.434580 2.482726 2.520733 3.811002 3.780178 4.280418 0.000000 5.845964 2.483196 1.435616 3.805756 2.514365 4.274004 3.773287 2.828009 0.000000 1.930613 2.574891 3.890678 1.496465 4.382696 2.497497 3.822932 3.000495 5.057381 0.000000 6.929684 3.909727 2.582135 4.404728 1.517165 3.852778 2.530603 5.064647 2.978227 5.899059 0.000000 4.828692 2.466816 2.856073 3.798085 4.304737 4.920532 5.122191 1.396513 2.445910 4.396446 5.253200 0.000000 5.842756 2.858388 2.468699 4.306396 3.794826 5.122180 4.918300 2.448937 1.396166 5.264374 4.374063 1.428616 0.000000 3.902165 3.450699 3.935283 2.161148 3.444708 1.096723 2.181068 4.675434 5.370662 2.689179 4.711362 5.902893 6.196012 0.000000 5.827856 3.942416 3.447474 3.444804 2.160378 2.180125 1.096105 5.376413 4.668491 4.677165 2.727088 6.195216 5.899744 2.492392 0.000000 2.962844 2.189400 3.474800 2.751061 4.695835 4.139970 4.928263 1.094353 3.921905 2.637890 6.041120 2.156356 3.438341 4.855046 6.005505 0.000000 6.838319 3.474325 2.187933 4.686710 2.735174 4.915272 4.124269 3.922737 1.094755 6.027364 2.590037 3.437816 2.158137 5.992994 4.838395 5.016541 0.000000 2.433529 3.485726 4.658495 2.164524 4.873948 2.608177 4.027163 4.072836 5.932005 1.098361 6.355050 5.464919 6.266929 2.338905 4.682970 3.715084 6.836896 0.000000 2.428578 2.828856 4.222052 2.189392 4.939286 3.349693 4.571441 2.817560 5.200354 1.099453 6.435047 4.138982 5.175575 3.624482 5.482202 2.223619 6.226537 1.806579 0.000000 7.415196 4.681327 3.494730 4.893090 2.168860 4.045078 2.620631 5.950158 4.064121 6.349451 1.102608 6.271702 5.459769 4.703280 2.348756 6.862194 3.681906 6.638675 6.985094 0.000000 7.576843 4.279223 2.910081 4.926953 2.183620 4.508426 3.270774 5.293632 2.969073 6.394001 1.106792 5.306207 4.296185 5.394083 3.501305 6.313026 2.390454 6.884576 6.776396 1.784891 0.000000 7.182992 4.274512 2.907429 4.929083 2.182845 4.508843 3.269387 5.279783 2.965831 6.411914 1.106749 5.291836 4.287799 5.395056 3.499527 6.287615 2.393501 6.959706 6.968812 1.784846 1.779242 0.000000 5.250192 3.458605 3.951553 4.682717 5.400169 5.897413 6.192616 2.164328 3.434237 5.033406 6.318914 1.095568 2.189442 6.830637 7.272763 2.483535 4.336611 6.116858 4.613358 7.351535 6.326603 6.306513 0.000000 6.830418 3.953954 3.461552 5.401982 4.678523 6.192306 5.894304 3.436810 2.166085 6.332325 5.002422 2.189824 1.095609 7.273339 6.826354 4.335861 2.489193 7.346940 6.186211 6.105015 4.788320 4.780533 2.515868 0.000000 C12H11Cl C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.58139999999997 AuxInfo=1/0/N:11,13,12,9,8,7,6,10,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3/rA:24ClC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s1s4;s5;s8;s9s12;s6;s7;s8;s9;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.0064523 0.5482516 0.3765056 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= 5460 NPrTT= 27333 LenC2= 5113 LenP2D= 17544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.08D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -923.047456363987 -923.112126748103 -0.064670384116 -923.222903312437 -0.110776564334 -923.219862263299 0.003041049139 -923.230198301474 -0.010336038175 -923.232973417409 -0.002775115935 -923.233022382855 -0.000048965446 -923.233034164483 -0.000011781628 -923.233035956194 -0.000001791711 -923.233096832861 -0.000060876666 -923.233096952909 -0.000000120048 -923.233096896956 0.000000055953 -923.233097008741 -0.000000111785 -923.233097011790 -0.000000003050 -923.233097011850 -0.000000000060 -923.233097011845 0.000000000005 -923.233097011853 -0.000000000009 -923.233097012 17 9.194462222968e+02 -3.780364597006e+03 1.131541663897e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85138102. IVT= 97902 IEndB= 97902 NGot= 2818572288 MDV= 2735520747 LenX= 2735520747 LenY= 2735494706 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 2818571884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047401. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.33D-15 1.33D-09 XBig12= 4.76D+02 1.64D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.33D-15 1.33D-09 XBig12= 1.20D+02 2.14D+00. 72 vectors produced by pass 2 Test12= 7.33D-15 1.33D-09 XBig12= 6.48D-01 9.15D-02. 72 vectors produced by pass 3 Test12= 7.33D-15 1.33D-09 XBig12= 1.95D-04 1.55D-03. 50 vectors produced by pass 4 Test12= 7.33D-15 1.33D-09 XBig12= 3.52D-08 1.87D-05. 8 vectors produced by pass 5 Test12= 7.33D-15 1.33D-09 XBig12= 2.43D-12 1.27D-07. 2 vectors produced by pass 6 Test12= 7.33D-15 1.33D-09 XBig12= 1.27D-15 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 348 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.711 -0.276 174.384 6.518 -3.087 73.209 353.050 0.639 377.419 18.739 -10.506 122.926 (Enter /mnt/data/applications/G09/g09/l716.exe) PT782S 2017-07-12T15:08:00.000+02:00 -100.67415 -9.95603 -9.92606 -9.92455 -9.92368 -9.92165 -9.91540 -9.91178 -9.91131 -9.91031 -9.91009 -9.90896 -9.90018 -9.15266 -6.97833 -6.96488 -6.96483 -0.80508 -0.76315 -0.75016 -0.71641 -0.67740 -0.67072 -0.64714 -0.59060 -0.56623 -0.56199 -0.51593 -0.46488 -0.46396 -0.44459 -0.41674 -0.39877 -0.38999 -0.38360 -0.37957 -0.36884 -0.36783 -0.35410 -0.34267 -0.33647 -0.33246 -0.29892 -0.29630 -0.29257 -0.25448 -0.24296 -0.24003 -0.22760 -0.19907 -0.08514 -0.04797 -0.03846 0.00986 0.04278 0.08593 0.09156 0.09770 0.11327 0.12366 0.13179 0.13609 0.14249 0.14434 0.15195 0.15765 0.16239 0.16644 0.18764 0.20962 0.21259 0.23502 0.23921 0.24986 0.25253 0.25498 0.25984 0.26804 0.28376 0.30416 0.31370 0.31781 0.33064 0.33424 0.35248 0.35298 0.35807 0.37203 0.37319 0.37835 0.38794 0.39135 0.39693 0.40765 0.41237 0.42180 0.42963 0.43066 0.44064 0.47339 0.47834 0.48276 0.49854 0.53932 0.54534 0.58222 0.59088 0.59917 0.61903 0.62904 0.63870 0.64261 0.67542 0.70626 0.73705 0.74959 0.75861 0.78500 0.81027 0.85446 0.89046 0.91614 0.92883 0.96313 0.97856 0.98465 0.99634 1.01871 1.03270 1.06504 1.08950 1.09865 1.11701 1.16133 1.17095 1.18643 1.20693 1.22780 1.25331 1.33158 1.36724 1.42236 1.46885 5.91860 5.92731 5.94087 8.67429 22.27312 22.47603 22.56136 22.57263 22.58944 22.61999 22.63641 22.66740 22.69923 22.71931 22.76592 22.79929 217.54641 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl C C C C C C C C C C C C H H H H H H H H H H H -0.092698 0.241047 0.225782 0.442363 0.331525 -0.437814 -0.461267 -0.381627 -0.386524 -0.822502 -0.835220 -0.257611 -0.254449 0.234047 0.234793 0.258493 0.244880 0.279456 0.271311 0.238400 0.233577 0.235610 0.229858 0.228572 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl C C C C C C C C C C C C -0.092698 0.241047 0.225782 0.442363 0.331525 -0.203767 -0.226474 -0.123134 -0.141644 -0.271736 -0.127633 -0.027753 -0.025877 0.00000 -1.03822693e+00 -2.40718499e-01 5.80768051e-01 1.77711468e+02 -2.76471405e-01 1.74383769e+02 6.51788296e+00 -3.08723250e+00 7.32088864e+01 -11.0198 -5.9376 0.0008 0.0013 0.0023 7.3006 60.7447 73.2607 133.2088 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 60.7417 73.2573 133.2073 159.4801 192.0868 200.9151 275.2978 298.3192 343.8491 413.3470 464.1597 470.9590 485.4411 487.5654 530.4074 557.5055 618.1836 666.4402 688.3339 741.3925 772.8758 789.0207 793.9486 841.7448 878.4681 899.3147 953.5977 962.0255 969.9871 993.0926 1027.9689 1045.4635 1049.0605 1067.1883 1128.7872 1163.2650 1170.3908 1183.2220 1245.4894 1253.8708 1259.0086 1286.0963 1370.5673 1389.5190 1398.6328 1415.8485 1439.9900 1460.7365 1467.8584 1471.0070 1481.1368 1522.5551 1595.0651 1598.2910 1628.1856 2973.4270 3048.1466 3065.0609 3088.4055 3119.9620 3128.2452 3140.8403 3142.8457 3144.7123 3155.9516 3167.3573 6.2090 6.7126 3.2698 3.3128 1.3106 3.1470 3.2652 2.6007 4.1788 3.1123 4.7818 3.5007 4.4913 3.6743 5.3797 4.8195 3.1208 3.4915 5.2751 4.6980 1.4797 5.2981 2.5528 1.2906 1.6830 1.6923 1.4179 1.3766 1.8027 1.3308 2.8179 1.5787 3.4110 1.8529 1.1845 1.5534 1.6174 1.1094 1.1750 2.5165 1.5496 1.7566 3.5532 1.9294 1.3929 5.1368 2.5259 2.7275 1.1606 1.0463 1.1266 3.8638 6.7108 5.7389 6.3663 1.0379 1.0971 1.0577 1.0981 1.0878 1.0851 1.0926 1.0959 1.1064 1.0949 1.1003 0.0135 0.0212 0.0342 0.0496 0.0285 0.0748 0.1458 0.1364 0.2911 0.3133 0.6070 0.4575 0.6236 0.5146 0.8917 0.8826 0.7027 0.9136 1.4726 1.5215 0.5208 1.9433 0.9481 0.5388 0.7652 0.8064 0.7597 0.7507 0.9993 0.7733 1.7545 1.0166 2.2118 1.2433 0.8892 1.2385 1.3054 0.9151 1.0739 2.3311 1.4472 1.7118 3.9325 2.1948 1.6053 6.0671 3.0859 3.4289 1.4733 1.3340 1.4562 5.2772 10.0596 8.6376 9.9437 5.4067 6.0059 5.8545 6.1712 6.2390 6.2564 6.3502 6.3780 6.4467 6.4254 6.5036 0.9028 1.8959 0.2483 1.5197 3.2074 3.2425 0.2045 2.6113 4.3517 4.7671 4.1230 0.9321 2.4637 15.4272 2.6007 53.6520 10.1827 10.7348 4.2491 17.5641 76.6044 2.1531 15.5909 31.7611 0.3303 4.6153 0.7288 1.4149 4.2811 0.0368 8.1030 6.2216 2.8338 0.1143 9.1597 8.2012 6.7797 0.7197 25.7601 11.4615 19.0271 2.5672 1.3672 1.5424 20.1231 0.3892 7.6077 1.4677 13.1274 15.3292 10.4070 15.1620 6.0382 19.1188 0.3973 30.8083 17.9347 22.5709 19.8341 13.0736 0.7079 2.5965 26.8149 11.3600 25.6119 23.5471 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.03 0.24 0.13 0.01 -0.08 -0.08 -0.01 -0.03 -0.01 -0.02 -0.11 -0.11 -0.07 -0.01 0.06 -0.07 -0.09 -0.10 -0.10 -0.04 -0.01 0.08 -0.10 -0.12 0.03 0.01 0.00 -0.02 -0.15 -0.05 -0.11 0.04 0.20 0.12 -0.07 -0.11 0.10 -0.01 -0.05 -0.09 -0.12 -0.13 -0.14 -0.03 0.02 0.10 -0.15 -0.17 0.02 0.05 0.06 -0.01 -0.21 -0.24 -0.07 -0.31 0.13 -0.16 0.05 0.26 -0.01 0.10 0.26 -0.19 0.02 0.22 0.17 -0.08 -0.16 0.13 0.02 -0.05 0.23 -0.14 0.11 -0.04 0.05 -0.11 -0.06 0.02 0.00 -0.01 0.07 -0.14 -0.03 0.01 0.00 0.02 0.06 -0.18 0.02 0.03 -0.13 -0.07 0.06 -0.16 -0.11 0.00 0.13 -0.04 0.07 0.00 -0.06 -0.03 0.18 -0.11 0.04 -0.06 -0.14 0.01 0.11 0.05 0.07 -0.22 0.05 0.02 -0.16 -0.05 0.09 -0.28 -0.13 -0.03 0.24 -0.11 0.09 0.16 -0.12 0.14 -0.06 -0.02 -0.03 0.14 0.04 -0.10 0.30 -0.21 0.02 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