Gaussian 09 GINC-KIMIK2065 CBGUSER 000182631 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 171.55939999999998 0 1 AuxInfo=1/0/N:8,10,12,11,9,4,6,7,5,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21ClOC3C3C3C3C3CC3CC3C3HHHHHHHHH/rB:;;s3;s2s3;s2s4;s1s3;s4;s5;s6;s7;s9s11;s8;s8;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27600.inp" -scrdir="/scratch/" chk=000182631.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000182631 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 2 3 3 3 4 4 5 6 7 8 8 8 9 9 10 10 10 11 11 12 7 5 6 4 5 7 6 8 9 10 11 13 14 15 12 16 17 18 19 12 20 21 1.7227 1.3929 1.4291 1.4541 1.4259 1.3964 1.3706 1.4753 1.3957 1.467 1.3923 1.0971 1.1025 1.1025 1.3934 1.0858 1.1036 1.102 1.102 1.4109 1.0893 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 5 3 3 6 2 2 3 2 2 4 1 1 3 4 4 4 13 13 14 5 5 12 6 6 6 17 17 18 7 7 12 9 9 11 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 6 5 7 7 6 8 8 3 9 9 4 10 10 3 11 11 13 14 15 14 15 15 12 16 16 17 18 19 18 19 19 12 20 20 11 21 21 105.3712 106.2908 136.398 117.3112 106.5191 125.0605 128.4204 110.1884 125.8103 124.0012 111.6305 112.7228 135.6466 119.8624 119.7861 120.3515 112.6561 110.9657 110.9654 107.7639 107.7616 106.4553 116.2076 121.3297 122.4627 111.5224 111.5009 111.5002 107.2039 107.2053 107.6705 120.2771 120.2028 119.5201 121.8514 119.4911 118.6575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 5 5 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 3 6 6 6 2 2 3 3 2 2 2 4 4 4 1 1 3 3 5 5 16 16 7 7 20 20 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 5 5 6 6 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 3 9 4 10 6 8 6 8 2 9 2 9 1 11 1 11 2 10 2 10 13 14 15 13 14 15 12 16 12 16 17 18 19 17 18 19 12 20 12 20 11 21 11 21 9 21 9 21 -0.0031 179.9977 -0.0012 179.9951 -0.0065 -179.9994 -179.9994 0.0077 0.006 -179.9948 -179.9995 -0.0003 0.0132 179.9818 -179.9791 -0.0106 0.0049 -179.9903 179.9974 0.0023 179.9467 -59.1234 59.02 -0.0446 120.8853 -120.9713 -179.9895 -0.0064 0.0114 179.9945 -0.0409 119.7656 -119.8487 179.9542 -60.2393 60.1464 179.9785 -0.0155 0.0099 -179.984 -0.0121 179.9879 -179.995 0.0051 0.002 -179.9981 179.9959 -0.0041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 126 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 21 21 21 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= 4465 NPrTT= 22433 LenC2= 4192 LenP2D= 14589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 5.09D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01092 0.01203 0.01470 0.01608 0.01750 0.01760 0.01933 0.02030 0.02055 0.02080 0.02085 0.02161 0.02162 0.02165 0.07385 0.07389 0.07400 0.07592 0.13774 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16071 0.16150 0.17112 0.22170 0.23958 0.24996 0.25000 0.25085 0.25244 0.27528 0.28372 0.33309 0.33412 0.33466 0.33468 0.33520 0.34015 0.34723 0.34897 0.35182 0.35328 0.36161 0.37028 0.38810 0.40739 0.42567 0.43571 0.45366 0.46189 0.46566 0.47968 0.49470 RFO step: Lambda=-3.83667405D-06. 1 2 0.00077048 0.00000068 0.00000038 0.00000021 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 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 3.45631 2.65546 2.70280 2.76113 2.70098 2.67274 2.61842 2.84844 2.64780 2.82912 2.65742 2.08619 2.08776 2.08775 2.67010 2.06547 2.08261 2.08887 2.08886 2.68841 2.06727 2.06836 1.85172 1.86468 2.38749 2.03102 1.85650 2.23814 2.18855 1.91147 2.19226 2.17946 1.94041 2.01395 2.32882 2.10497 2.06652 2.11169 1.93390 1.94467 1.94467 1.88663 1.88666 1.86442 2.03175 2.11960 2.13183 1.91456 1.94755 1.94751 1.88728 1.88731 1.87751 2.09643 2.08919 2.09756 2.11602 2.09119 2.07597 -0.00001 -3.14159 0.00002 -3.14153 0.00001 3.14156 -3.14159 -0.00003 0.00000 3.14158 -3.14159 -0.00001 0.00001 3.14158 -3.14158 -0.00001 -0.00001 3.14153 -3.14157 -0.00003 3.14112 -1.04073 1.03975 -0.00051 2.10082 -2.10189 -3.14158 -0.00001 0.00003 -3.14158 -0.00102 2.09007 -2.09211 3.14063 -1.05147 1.04954 3.14159 -0.00001 0.00001 -3.14158 -0.00003 3.14158 3.14158 0.00000 0.00001 3.14159 -3.14159 0.00000 0.00005 0.00000 -0.00043 -0.00013 0.00062 0.00000 0.00009 -0.00010 -0.00009 -0.00030 -0.00031 -0.00015 -0.00001 -0.00001 -0.00030 -0.00004 -0.00006 0.00001 0.00001 0.00025 -0.00017 0.00001 -0.00019 -0.00016 0.00044 -0.00028 -0.00012 -0.00012 0.00024 0.00007 -0.00005 -0.00002 0.00040 -0.00028 -0.00013 -0.00021 -0.00009 0.00029 0.00017 0.00008 0.00008 -0.00011 -0.00011 -0.00014 0.00005 0.00000 -0.00005 0.00015 0.00005 0.00004 -0.00011 -0.00011 -0.00003 -0.00014 0.00013 0.00001 0.00010 -0.00013 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00099 0.00022 -0.00021 -0.00021 -0.00006 -0.00026 0.00007 -0.00003 -0.00008 0.00008 -0.00022 -0.00005 -0.00006 -0.00006 -0.00002 -0.00004 -0.00001 -0.00006 -0.00006 -0.00001 -0.00006 -0.00003 0.00009 0.00015 0.00021 -0.00036 -0.00001 0.00027 -0.00026 -0.00020 0.00013 0.00007 -0.00004 0.00020 -0.00016 -0.00038 -0.00018 0.00057 -0.00014 -0.00013 -0.00012 0.00015 0.00015 0.00011 0.00006 0.00003 -0.00009 0.00008 -0.00017 -0.00017 0.00008 0.00008 0.00012 -0.00033 0.00014 0.00019 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00005 -0.00001 0.00004 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00039 0.00002 -0.00113 -0.00031 0.00171 0.00010 0.00017 -0.00017 -0.00017 -0.00081 -0.00064 -0.00042 -0.00001 -0.00001 -0.00063 -0.00010 -0.00019 0.00006 0.00006 0.00059 -0.00046 0.00005 -0.00094 -0.00051 0.00157 -0.00106 -0.00053 -0.00044 0.00098 0.00047 -0.00043 -0.00004 0.00151 -0.00101 -0.00050 -0.00083 -0.00041 0.00123 0.00115 0.00051 0.00051 -0.00058 -0.00059 -0.00114 0.00023 0.00002 -0.00025 0.00082 0.00034 0.00034 -0.00076 -0.00075 -0.00009 -0.00071 0.00070 0.00001 0.00034 -0.00068 0.00034 0.00002 0.00001 -0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00003 0.00002 0.00001 0.00000 0.00005 0.00044 -0.00033 0.00007 0.00046 -0.00030 -0.00002 0.00000 -0.00003 -0.00001 -0.00009 -0.00027 0.00009 -0.00007 -0.00025 0.00011 0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00138 0.00024 -0.00135 -0.00052 0.00165 -0.00016 0.00024 -0.00020 -0.00025 -0.00072 -0.00086 -0.00046 -0.00008 -0.00007 -0.00066 -0.00014 -0.00020 0.00000 0.00000 0.00058 -0.00053 0.00002 -0.00084 -0.00036 0.00178 -0.00142 -0.00054 -0.00018 0.00072 0.00027 -0.00030 0.00003 0.00148 -0.00082 -0.00066 -0.00121 -0.00059 0.00180 0.00101 0.00039 0.00039 -0.00043 -0.00044 -0.00103 0.00029 0.00005 -0.00034 0.00090 0.00017 0.00017 -0.00067 -0.00067 0.00003 -0.00103 0.00083 0.00020 0.00033 -0.00069 0.00037 0.00002 0.00001 -0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00003 0.00001 0.00001 0.00000 0.00006 0.00046 -0.00033 0.00008 0.00048 -0.00031 -0.00002 0.00000 -0.00003 -0.00001 -0.00009 -0.00023 0.00004 -0.00008 -0.00022 0.00006 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 3.45769 2.65570 2.70145 2.76061 2.70262 2.67257 2.61866 2.84825 2.64755 2.82840 2.65656 2.08573 2.08769 2.08767 2.66944 2.06533 2.08241 2.08887 2.08886 2.68898 2.06674 2.06838 1.85088 1.86432 2.38927 2.02960 1.85595 2.23796 2.18927 1.91174 2.19196 2.17949 1.94189 2.01313 2.32817 2.10376 2.06593 2.11349 1.93491 1.94506 1.94506 1.88620 1.88623 1.86339 2.03204 2.11965 2.13149 1.91545 1.94772 1.94767 1.88661 1.88664 1.87754 2.09540 2.09003 2.09776 2.11635 2.09050 2.07634 0.00001 -3.14158 -0.00001 -3.14155 -0.00001 3.14156 3.14159 -0.00002 0.00000 3.14159 3.14159 -0.00001 0.00000 -3.14159 -3.14158 0.00001 0.00001 3.14154 -3.14156 -0.00004 3.14118 -1.04028 1.03941 -0.00043 2.10130 -2.10220 3.14159 0.00000 0.00000 -3.14159 -0.00111 2.08984 -2.09207 3.14055 -1.05168 1.04959 3.14159 0.00000 0.00000 3.14159 0.00001 3.14159 -3.14159 -0.00001 -0.00001 -3.14159 3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000615 0.000138 0.002226 0.000770 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.745243e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 3 3 3 4 4 5 6 7 8 8 8 9 9 10 10 10 11 11 12 7 5 6 4 5 7 6 8 9 10 11 13 14 15 12 16 17 18 19 12 20 21 1.829 1.4052 1.4303 1.4611 1.4293 1.4144 1.3856 1.5073 1.4012 1.4971 1.4062 1.104 1.1048 1.1048 1.413 1.093 1.1021 1.1054 1.1054 1.4226 1.094 1.0945 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-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 5 4 4 5 3 3 6 2 2 3 2 2 4 1 1 3 4 4 4 13 13 14 5 5 12 6 6 6 17 17 18 7 7 12 9 9 11 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 6 5 7 7 6 8 8 3 9 9 4 10 10 3 11 11 13 14 15 14 15 15 12 16 16 17 18 19 18 19 19 12 20 20 11 21 21 106.0959 106.8383 136.793 116.3687 106.3693 128.2361 125.3945 109.5191 125.6072 124.8737 111.1774 115.3909 133.4318 120.6061 118.4029 120.991 110.8042 111.4217 111.4215 108.0958 108.0979 106.8237 116.4108 121.4444 122.1448 109.6959 111.5864 111.5839 108.1333 108.1348 107.5736 120.1166 119.7021 120.1813 121.2392 119.8165 118.9442 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 6 6 5 5 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 3 6 6 6 2 2 3 3 2 2 2 4 4 4 1 1 3 3 5 5 16 16 7 7 20 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 5 5 6 6 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 3 9 4 10 6 8 6 8 2 9 2 9 1 11 1 11 2 10 2 10 13 14 15 13 14 15 12 16 12 16 17 18 19 17 18 19 12 20 12 20 11 21 11 21 9 21 9 -0.0006 -179.9998 0.0009 -179.9967 0.0004 179.9983 180.0003 -0.0017 0.0001 179.9993 180.0002 -0.0006 0.0007 -180.0006 -179.9994 -0.0007 -0.0009 179.9962 -179.9988 -0.0018 179.973 -59.6296 59.5731 -0.0294 120.368 -120.4294 180.0007 -0.0003 0.0016 -179.9994 -0.0582 119.7524 -119.8691 179.9448 -60.2445 60.1339 179.9996 -0.0003 0.0008 180.0009 -0.0015 179.999 -180.0005 0.0 0.0003 -180.0001 180.0003 -DE/DX 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3.06923 -0.52276 0.00005 -0.06810 0.05560 -0.11772 -0.07331 0.02211 -0.10102 0.01782 -0.01168 -0.00175 -0.04250 -0.00321 -0.05229 -0.01075 -0.05920 -0.02678 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 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 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0.53230 0.96288 1.13240 0.85924 0.95738 0.89703 1.01392 1.16300 1.24469 0.19991 0.33531 0.46172 1.17424 0.81385 0.74978 0.39450 0.92357 0.90277 0.82697 -0.16508 -0.14070 0.22559 1.17424 0.81395 0.74508 0.36509 0.88519 0.91995 0.83431 -0.07961 -0.07176 0.22273 1.17436 0.81382 0.77118 0.31024 0.79441 0.92830 0.84236 -0.00859 -0.02326 0.19889 1.17445 0.81388 0.76975 0.34564 0.89017 0.78566 0.84988 -0.07675 0.00243 0.22248 1.17431 0.81381 0.73992 0.72154 0.96473 0.79346 0.85492 0.09137 -0.04163 0.26302 1.17414 0.81431 0.72246 0.70963 0.93657 0.88439 0.93514 0.23816 0.16836 0.22958 1.17430 0.81413 0.74850 0.53119 0.91089 0.95023 0.79128 0.04152 0.16727 0.24546 1.17412 0.81435 0.72381 0.70712 0.88285 0.94846 0.93551 0.15835 0.25592 0.21096 1.17433 0.81407 0.74985 0.51185 0.92859 0.91431 0.79166 0.12302 0.02843 0.23639 1.17438 0.81416 0.75452 0.51270 0.93472 0.91658 0.76918 0.07129 0.00002 0.24854 0.51387 0.25967 0.50818 0.24430 0.50817 0.24432 0.51481 0.22753 0.50465 0.23428 0.50751 0.25050 0.50751 0.25052 0.51435 0.23731 0.51707 0.25004 -1.2869 -0.2775 0.0007 1.3164 -65.3002 -76.0364 -79.6153 -4.9297 0.0008 -0.0004 8.3504 -2.3858 -5.9647 -4.9297 0.0008 -0.0004 -23.1061 -68.3268 -0.0129 -4.0051 -27.2776 -0.0007 -11.3587 -16.1874 -0.0023 -0.0019 -1581.0770 -1192.3822 -97.5160 -74.5047 0.0875 -102.2306 0.0568 0.0679 0.0629 -486.6600 -321.8345 -226.8255 0.0079 0.0410 -20.1855 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.55939999999998 AuxInfo=1/0/N:8,10,12,11,9,4,6,7,5,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21ClOC3C3C3C3C3CC3CC3C3HHHHHHHHH/rB:;;s3;s2s3;s2s4;s1s3;s4;s5;s6;s7;s9s11;s8;s8;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.134827 0.000000 2.824842 2.315089 0.000000 3.458491 2.323231 1.461126 0.000000 4.127032 1.405210 1.429295 2.321134 0.000000 4.778736 1.430259 2.279462 1.385607 2.265983 0.000000 1.829000 3.619708 1.414352 2.673543 2.416399 3.686281 0.000000 3.408639 3.777374 2.670784 1.507332 3.794430 2.571259 3.431701 0.000000 4.689432 2.496110 2.509233 3.678910 1.401157 3.628843 2.861033 5.104648 0.000000 6.104205 2.474524 3.766359 2.648302 3.655758 1.497107 5.161981 3.290952 4.935574 0.000000 2.787405 4.169455 2.454817 3.889431 2.774265 4.648343 1.406246 4.815370 2.470895 6.144160 0.000000 4.123454 3.729369 2.848386 4.271151 2.391842 4.618621 2.451341 5.497566 1.412957 6.044445 1.422643 0.000000 4.499969 4.096301 3.551309 2.161677 4.454627 2.703742 4.479663 1.103967 5.832929 2.875811 5.837435 6.398459 0.000000 3.142335 4.391053 3.017669 2.170035 4.241122 3.297062 3.490789 1.104796 5.456937 4.047561 4.863796 5.686939 1.788012 0.000000 3.141366 4.391225 3.017330 2.170027 4.241003 3.297380 3.490130 1.104788 5.456719 4.048179 4.863182 5.686513 1.788029 1.774165 0.000000 5.782417 2.797385 3.493936 4.492930 2.180764 4.146272 3.953895 5.974946 1.093001 5.254564 3.471726 2.198747 6.595173 6.379536 6.379417 0.000000 6.914531 2.494835 4.346834 3.483666 3.868676 2.137294 5.760287 4.336416 4.963587 1.102070 6.562475 6.223988 3.977330 5.070512 5.070755 5.048961 0.000000 6.360323 3.221765 4.255530 3.033355 4.303174 2.163533 5.592297 3.357364 5.597277 1.105384 6.647751 6.643605 2.763898 3.883968 4.272839 5.954310 1.787377 0.000000 6.359633 3.222462 4.255388 3.032741 4.303617 2.163497 5.592072 3.356033 5.597940 1.105377 6.647831 6.644058 2.761823 4.270841 3.883670 5.955249 1.787388 1.783695 0.000000 2.894219 5.262542 3.441080 4.819010 3.868209 5.687732 2.167659 5.560879 3.458001 7.184634 1.093952 2.187572 6.630394 5.492264 5.491545 4.374938 7.641322 7.653448 7.653449 0.000000 4.961631 4.652131 3.942632 5.363634 3.393913 5.652397 3.433942 6.586321 2.175405 7.042760 2.174645 1.094531 7.492979 6.746455 6.746014 2.538843 7.134395 7.655718 7.656288 2.502352 0.000000 1.1425933 0.7329780 0.4490592 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 22433 LenC2= 4179 LenP2D= 14482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 5.59D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -920.811926707870 -920.868980438636 -0.057053730766 -921.006485032332 -0.137504593697 -921.003505681646 0.002979350686 -921.042295597801 -0.038789916154 -921.044615433078 -0.002319835278 -921.044842948929 -0.000227515851 -921.044868129737 -0.000025180807 -921.044869385223 -0.000001255487 -921.044962258870 -0.000092873647 -921.044962419785 -0.000000160916 -921.044962367640 0.000000052145 -921.044962500339 -0.000000132698 -921.044962509541 -0.000000009202 -921.044962510260 -0.000000000719 -921.044962510308 -0.000000000049 -921.044962510301 0.000000000007 -921.044962510 17 9.180510659350e+02 -3.675263159006e+03 1.081722099176e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.06289749e-01 -1.09193771e-01 2.57645424e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.008226177 0.048481102 -0.000006891 0.000842510 0.000699085 0.000000922 -0.010840301 -0.014605060 0.000008360 0.010157203 -0.003799938 -0.000019197 0.006352747 0.000096904 -0.000016905 0.002999184 -0.012701988 -0.000004253 -0.001790881 -0.026502010 0.000029243 -0.006669743 0.015303481 -0.000007252 -0.010387821 -0.005722709 0.000021526 -0.019503653 0.000664969 0.000004812 0.009090208 -0.002520444 -0.000004245 0.013822071 -0.002360765 -0.000011622 -0.004617827 -0.000631474 0.000002612 -0.000239456 0.001810164 0.001000086 -0.000241215 0.001803616 -0.000993916 -0.000108731 -0.005012939 -0.000002794 0.003036099 0.000985638 -0.000000907 -0.002558543 0.001611220 0.001423611 -0.002556214 0.001614916 -0.001418316 0.002515643 0.002273939 -0.000003015 0.002472543 -0.001487707 -0.000001859 0.048481102 0.008888729 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -921.053372074196 -921.053430849436 -0.000058775240 -921.053418853110 0.000011996326 -921.053437868448 -0.000019015339 -921.053438643560 -0.000000775111 -921.053438695643 -0.000000052083 -921.053438710798 -0.000000015155 -921.053438711364 -0.000000000566 -921.053438711479 -0.000000000115 -921.053438711501 -0.000000000022 -921.053438712 10 9.174613692359e+02 -3.649893524260e+03 1.069398197584e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -100.702637 -18.824886 -9.969282 -9.967252 -9.966555 -9.928060 -9.920768 -9.918281 -9.917911 -9.916847 -9.910159 -9.898202 -9.181637 -7.007304 -6.993740 -6.993379 -1.013721 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2.013706 1.502301 2.195499 2.027239 1.450631 2.251413 2.602303 1.568777 2.443438 2.233550 2.645479 1.602663 2.509185 2.648324 1.890590 3.098291 3.110383 3.213723 2.717713 2.741527 2.657571 2.555062 2.523082 2.604452 2.961205 2.954638 3.127196 2.943518 2.880721 2.896762 2.537634 2.689561 3.087210 2.558574 2.914802 2.894250 2.824859 2.932818 3.024887 3.087026 3.035974 2.725714 2.640984 2.919744 5.445559 16.518314 16.577362 16.513488 34.880769 57.409269 57.409834 57.409739 57.408057 57.401216 57.387632 57.393059 57.399489 57.392131 57.383885 105.842447 561.971906 9.174613692359D+02 PT429.100S 2017-10-16T22:10:08.000+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 Cl O C C C C C C C C C C H H H H H H H H H -0.003871 -0.264582 0.294494 0.190817 0.198291 0.222420 -0.375452 -0.812734 -0.374759 -0.811431 -0.272506 -0.196091 0.226463 0.247516 0.247505 0.257655 0.261071 0.241990 0.241972 0.248346 0.232886 0.00000 -9.92806 -9.92077 -9.91828 -9.91791 -9.91685 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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 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 0.74383 1.22402 0.97469 1.00998 1.08843 0.92494 1.80298 1.78215 1.80242 0.22714 0.22898 0.22790 0.92745 0.66017 0.91294 0.95918 0.58118 0.98129 1.13240 0.85925 0.95679 0.89915 1.00684 1.16482 1.24474 0.20305 0.33946 0.46250 1.17427 0.81388 0.74984 0.42101 0.91865 0.89708 0.82333 -0.17242 -0.16359 0.22815 1.17429 0.81398 0.74321 0.40743 0.87625 0.90904 0.82839 -0.08706 -0.06574 0.22424 1.17439 0.81384 0.77044 0.32634 0.78703 0.92230 0.84522 -0.01258 -0.03082 0.20273 1.17449 0.81392 0.76896 0.36689 0.88446 0.77889 0.84084 -0.07637 0.01053 0.22643 1.17447 0.81383 0.73587 0.77008 0.94772 0.74444 0.84381 0.06265 -0.02261 0.26006 1.17417 0.81432 0.72197 0.72121 0.92638 0.87500 0.93493 0.22653 0.17333 0.23533 1.17433 0.81416 0.74823 0.54352 0.90336 0.94580 0.78645 0.03894 0.16258 0.24623 1.17415 0.81436 0.72336 0.71591 0.86688 0.94856 0.93394 0.15653 0.25176 0.21074 1.17437 0.81409 0.75123 0.52526 0.92661 0.90724 0.78488 0.12160 0.02294 0.24036 1.17441 0.81418 0.75426 0.52536 0.92804 0.90816 0.76735 0.07393 0.00814 0.25268 0.51164 0.26345 0.50731 0.24549 0.50731 0.24549 0.51116 0.23387 0.50548 0.23832 0.50597 0.25135 0.50598 0.25137 0.51139 0.23875 0.51455 0.25199 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O C C C C C C C C C C H H H H H H H H H -0.059663 -0.269003 0.309811 0.175981 0.201107 0.210965 -0.330319 -0.803174 -0.363592 -0.796182 -0.268574 -0.206516 0.224915 0.247207 0.247206 0.254975 0.256202 0.242678 0.242653 0.249860 0.233462 0.00000 -5.67619544e-01 -2.57421086e-01 1.43618628e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4427 -0.6543 0.0004 1.5842 -64.5905 -76.7118 -80.0539 -5.9247 -0.0006 0.0000 9.1949 -2.9264 -6.2685 -5.9247 -0.0006 0.0000 -29.2556 -72.6109 -0.0141 -6.7713 -28.9000 -0.0035 -13.7570 -16.8870 -0.0055 -0.0012 -1631.8465 -1234.9772 -98.4574 -84.2007 0.0601 -111.7137 0.0759 0.0541 0.0830 -505.9980 -334.6169 -234.8100 0.0193 0.0344 -22.0818 0 -921.0534387 9.792E-9 2.794E-4 6.8361632,-2.1757051,-4.6604581,-4.4048524,-0.0004186,0.0000164 C01 [X(C10H9Cl1O1)] -0.5676195 -0.2574211 0.0001436 @ -0.000026439 0.000052389 -0.000000148 -0.000475371 0.000063748 0.000002070 -0.000230022 0.001285965 -0.000000503 -0.000285169 0.000081628 0.000000226 0.000025821 -0.000567625 -0.000000881 0.000420263 -0.000406081 -0.000001516 0.000335227 -0.000856051 0.000001252 0.000003561 -0.000370646 0.000000794 0.000198261 0.000111434 0.000001466 0.000526632 -0.000016430 -0.000001302 0.000110200 0.000745835 -0.000000074 -0.000365956 -0.000269401 -0.000001310 0.000152255 0.000134162 0.000000392 -0.000017171 0.000089901 -0.000062910 -0.000018551 0.000089814 0.000061621 0.000022517 0.000041484 0.000000128 -0.000116476 0.000089260 -0.000000623 -0.000050009 -0.000052031 0.000015752 -0.000049805 -0.000050350 -0.000014354 -0.000125077 -0.000124693 0.000000003 -0.000034691 -0.000072313 -0.000000082 171.55939999999998 AuxInfo=1/0/N:8,10,12,11,9,4,6,7,5,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21ClOC3C3C3C3C3CC3CC3C3HHHHHHHHH/rB:;;s3;s2s3;s2s4;s1s3;s4;s5;s6;s7;s9s11;s8;s8;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000182631 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H9ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 171.55939999999998 0 1 AuxInfo=1/0/N:8,10,12,11,9,4,6,7,5,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21ClOC3C3C3C3C3CC3CC3C3HHHHHHHHH/rB:;;s3;s2s3;s2s4;s1s3;s4;s5;s6;s7;s9s11;s8;s8;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11176.inp" -scrdir="/scratch/" chk=000182631-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 000182631 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.001208 0.000274 0.005523 0.001418 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.461344e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 741.9805445277 146 336 146 47 47 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 21 21 21 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 0 171.55939999999998 AuxInfo=1/0/N:8,10,12,11,9,4,6,7,5,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21ClOC3C3C3C3C3CC3CC3C3HHHHHHHHH/rB:;;s3;s2s3;s2s4;s1s3;s4;s5;s6;s7;s9s11;s8;s8;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.134827 0.000000 2.824842 2.315089 0.000000 3.458491 2.323232 1.461127 0.000000 4.127032 1.405210 1.429295 2.321134 0.000000 4.778736 1.430259 2.279462 1.385607 2.265983 0.000000 1.828999 3.619708 1.414352 2.673543 2.416399 3.686281 0.000000 3.408640 3.777374 2.670784 1.507331 3.794429 2.571258 3.431702 0.000000 4.689431 2.496110 2.509232 3.678910 1.401157 3.628843 2.861032 5.104648 0.000000 6.104206 2.474523 3.766359 2.648302 3.655757 1.497107 5.161981 3.290952 4.935574 0.000000 2.787405 4.169456 2.454818 3.889432 2.774266 4.648344 1.406246 4.815370 2.470895 6.144160 0.000000 4.123454 3.729370 2.848386 4.271151 2.391843 4.618622 2.451341 5.497566 1.412957 6.044445 1.422642 0.000000 4.499969 4.096301 3.551309 2.161677 4.454627 2.703742 4.479663 1.103966 5.832929 2.875812 5.837436 6.398459 0.000000 3.142335 4.391053 3.017668 2.170034 4.241121 3.297062 3.490789 1.104796 5.456937 4.047561 4.863796 5.686938 1.788011 0.000000 3.141366 4.391225 3.017330 2.170026 4.241002 3.297379 3.490130 1.104788 5.456718 4.048179 4.863183 5.686512 1.788028 1.774164 0.000000 5.782416 2.797385 3.493936 4.492930 2.180764 4.146271 3.953894 5.974945 1.093001 5.254564 3.471725 2.198748 6.595172 6.379535 6.379416 0.000000 6.914531 2.494835 4.346834 3.483666 3.868676 2.137295 5.760287 4.336416 4.963587 1.102070 6.562476 6.223988 3.977331 5.070512 5.070755 5.048961 0.000000 6.360323 3.221764 4.255531 3.033355 4.303174 2.163533 5.592297 3.357364 5.597277 1.105384 6.647751 6.643606 2.763898 3.883969 4.272839 5.954310 1.787376 0.000000 6.359633 3.222462 4.255388 3.032741 4.303617 2.163497 5.592072 3.356033 5.597940 1.105378 6.647831 6.644058 2.761824 4.270841 3.883670 5.955249 1.787388 1.783695 0.000000 2.894219 5.262543 3.441080 4.819010 3.868209 5.687732 2.167659 5.560879 3.458000 7.184634 1.093952 2.187571 6.630394 5.492264 5.491545 4.374938 7.641322 7.653448 7.653450 0.000000 4.961630 4.652131 3.942632 5.363634 3.393913 5.652396 3.433941 6.586321 2.175404 7.042760 2.174644 1.094531 7.492979 6.746455 6.746014 2.538842 7.134395 7.655718 7.656288 2.502351 0.000000 C10H9ClO 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 0 171.55939999999998 AuxInfo=1/0/N:8,10,12,11,9,4,6,7,5,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21ClOC3C3C3C3C3CC3CC3C3HHHHHHHHH/rB:;;s3;s2s3;s2s4;s1s3;s4;s5;s6;s7;s9s11;s8;s8;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 1.1425936 0.7329779 0.4490592 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= 4465 NPrTT= 22433 LenC2= 4179 LenP2D= 14482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 5.59D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -920.839627167342 -920.885784113426 -0.046156946084 -921.012800048669 -0.127015935243 -921.009126536478 0.003673512191 -921.050632109357 -0.041505572880 -921.053080745294 -0.002448635937 -921.053389172382 -0.000308427088 -921.053417290054 -0.000028117671 -921.053419099178 -0.000001809124 -921.053421845558 -0.000002746380 -921.053421977022 -0.000000131464 -921.053421971150 0.000000005872 -921.053422050229 -0.000000079079 -921.053422053397 -0.000000003168 -921.053422053776 -0.000000000379 -921.053422053822 -0.000000000046 -921.053422053846 -0.000000000024 -921.053422054 17 9.174614803833e+02 -3.649893824281e+03 1.069398377316e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 939524096 MDV= 881857019 LenX= 881857019 LenY= 881835262 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177104. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.05D-15 1.52D-09 XBig12= 3.79D+02 1.42D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.05D-15 1.52D-09 XBig12= 1.14D+02 1.74D+00. 63 vectors produced by pass 2 Test12= 7.05D-15 1.52D-09 XBig12= 7.14D-01 1.09D-01. 63 vectors produced by pass 3 Test12= 7.05D-15 1.52D-09 XBig12= 2.37D-04 1.53D-03. 47 vectors produced by pass 4 Test12= 7.05D-15 1.52D-09 XBig12= 5.39D-08 2.46D-05. 11 vectors produced by pass 5 Test12= 7.05D-15 1.52D-09 XBig12= 5.62D-12 3.96D-07. 2 vectors produced by pass 6 Test12= 7.05D-15 1.52D-09 XBig12= 1.19D-15 4.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 312 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.953 -6.929 140.351 0.012 0.008 56.222 314.560 6.423 277.300 0.028 0.021 85.970 (Enter /mnt/data/applications/G09/g09/l716.exe) PT757.300S 2017-10-16T22:13:22.000+02:00 -100.70263 -18.82488 -9.96928 -9.96725 -9.96655 -9.92806 -9.92076 -9.91828 -9.91791 -9.91685 -9.91016 -9.89820 -9.18163 -7.00730 -6.99373 -6.99337 -1.01372 -0.80927 -0.76082 -0.74811 -0.70443 -0.67142 -0.65646 -0.61918 -0.56283 -0.54388 -0.50889 -0.46080 -0.44686 -0.42868 -0.41554 -0.39818 -0.38142 -0.37292 -0.37172 -0.36408 -0.36391 -0.34817 -0.33611 -0.33198 -0.33110 -0.30486 -0.28377 -0.26729 -0.25081 -0.21871 -0.19320 -0.05710 -0.03381 -0.01538 0.00861 0.06429 0.07742 0.10219 0.11026 0.11542 0.12817 0.13447 0.13854 0.15031 0.15881 0.16117 0.17122 0.18858 0.19132 0.21057 0.23419 0.23661 0.23815 0.24714 0.26449 0.26862 0.27024 0.27861 0.28353 0.32050 0.32406 0.33436 0.33463 0.35212 0.35636 0.35915 0.37732 0.38379 0.38731 0.39369 0.39529 0.41476 0.42684 0.45691 0.45842 0.47675 0.48975 0.52822 0.53453 0.54982 0.55949 0.58656 0.60171 0.61795 0.65216 0.69421 0.69934 0.72271 0.74795 0.75895 0.81638 0.83988 0.85617 0.88148 0.90363 0.91113 0.93751 0.96935 0.97836 1.03661 1.04891 1.06688 1.09738 1.10317 1.13308 1.14121 1.15590 1.19353 1.21219 1.25500 1.26134 1.31359 1.42531 1.75126 5.88116 5.91486 5.94693 8.85069 22.27461 22.47803 22.53961 22.56122 22.60049 22.62995 22.63695 22.66776 22.74175 22.78678 41.52869 217.75696 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 Cl O C C C C C C C C C C H H H H H H H H H -0.059637 -0.269040 0.309813 0.176042 0.201239 0.211024 -0.330342 -0.803111 -0.363620 -0.796233 -0.268701 -0.206533 0.224899 0.247166 0.247165 0.254970 0.256212 0.242682 0.242657 0.249891 0.233458 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O C C C C C C C C C C -0.059637 -0.269040 0.309813 0.176042 0.201239 0.211024 -0.330342 -0.083881 -0.108650 -0.054682 -0.018810 0.026925 0.00000 6.17436492e-01 8.47526000e-02 1.43263919e-04 1.58952793e+02 -6.92856179e+00 1.40350849e+02 1.18999102e-02 7.66127911e-03 5.62219807e+01 -94.9096 -10.9328 -7.2518 -0.0021 -0.0019 -0.0006 4.6301 89.8184 130.2535 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 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 -94.8940 89.8097 130.2527 151.9169 165.3791 205.7286 249.1461 291.3333 299.0293 328.2824 368.3850 499.0844 511.1450 534.7872 562.5627 571.6084 617.6924 660.0191 728.0538 735.1981 772.4684 849.5324 885.0606 891.5020 942.9335 953.9924 1033.7131 1037.0657 1046.6523 1074.8476 1117.6166 1140.1476 1170.7389 1228.8524 1239.2119 1347.7967 1390.6327 1405.2538 1411.5370 1425.4230 1460.5488 1461.6130 1465.0238 1472.7103 1478.4766 1574.4734 1616.1929 1631.2482 2985.5008 2986.2067 3062.4561 3068.2355 3085.3898 3105.8140 3149.0555 3169.0266 3182.3766 1.0194 4.2462 3.4838 1.0431 7.0203 4.1125 2.5403 4.1585 5.0826 4.2016 9.0297 5.9934 4.5376 4.1279 5.5555 4.6173 4.3902 5.9512 5.6105 2.6919 1.7289 3.6845 1.3647 7.3329 1.8520 1.3144 1.3872 2.2961 1.4970 2.0362 2.5587 2.0438 1.6580 2.1534 3.4373 3.1783 2.6010 1.4586 1.2856 4.3801 1.0442 2.8502 1.0936 1.0441 1.1519 7.4366 8.7871 8.1941 1.0369 1.0373 1.0984 1.0981 1.0994 1.0976 1.0870 1.0930 1.0989 0.0054 0.0202 0.0348 0.0142 0.1131 0.1026 0.0929 0.2080 0.2678 0.2668 0.7220 0.8796 0.6985 0.6956 1.0359 0.8889 0.9869 1.5275 1.7522 0.8573 0.6078 1.5667 0.6299 3.4338 0.9702 0.7048 0.8733 1.4550 0.9662 1.3860 1.8830 1.5654 1.3389 1.9159 3.1100 3.4017 2.9636 1.6971 1.5092 5.2435 1.3124 3.5875 1.3829 1.3342 1.4835 10.8616 13.5233 12.8467 5.4454 5.4501 6.0692 6.0907 6.1664 6.2381 6.3513 6.4671 6.5570 0.0467 0.5086 4.9523 0.6739 2.0236 2.8695 0.4915 0.6618 0.0099 0.1686 7.2561 2.7538 0.1118 1.8045 1.8530 0.7585 0.1719 0.0186 12.7559 33.3897 55.8803 10.1565 0.1512 65.8006 3.1796 2.0884 5.8747 9.3217 0.0955 16.3169 0.8333 39.1120 40.1530 16.3990 6.1528 5.5514 25.8175 36.5894 16.5755 30.5674 30.5914 13.7720 4.7540 0.2322 20.5260 28.2531 9.1558 16.0429 13.8155 36.2170 14.7486 13.6024 19.3640 6.7299 4.0684 3.7503 9.2002 17 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 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