Gaussian 09 GINC-KIMIK2065 CBGUSER 000231803 EM64L-G09RevD.01 21-Dec-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 414.8625999999999 0 1 AuxInfo=1/0/N:21,22,18,17,20,13,16,14,15,12,11,10,19,6,5,3,4,2,1,9,8,7/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,21.1/rA:27ClClClClClClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;s7;s1s10;s2s10;s9;s3s12;s4s11;s5s14s15;s13;s13;s7s8s9;s6s17;s18;s20s21;s9;s17;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2176.inp" -scrdir="/scratch/" chk=000231803.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 000231803 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 35 35 35 35 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 6 7 7 8 9 9 9 10 10 11 12 13 13 14 15 17 17 18 18 20 21 21 22 11 12 14 15 16 20 10 19 19 13 19 23 11 12 15 14 17 18 16 16 20 24 21 25 22 22 26 27 1.696 1.696 1.7005 1.7005 1.7011 1.7265 1.3866 1.4231 1.2014 1.4326 1.3916 1.0275 1.404 1.404 1.4017 1.4017 1.4097 1.4053 1.404 1.404 1.3937 1.0885 1.3963 1.0954 1.3962 1.3988 1.0921 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 10 13 13 19 7 7 11 1 1 10 2 2 10 9 9 17 3 3 12 4 4 11 5 5 14 13 13 20 13 13 21 7 7 8 6 6 17 18 18 22 20 20 21 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 19 19 23 23 11 12 12 10 15 15 10 14 14 17 18 18 12 16 16 11 16 16 14 15 15 20 24 24 21 25 25 8 9 9 17 22 22 22 26 26 21 27 27 117.5479 124.0948 117.9224 117.9828 119.1641 119.1645 121.466 119.531 121.4523 119.0157 119.531 121.4523 119.0158 116.8252 122.2281 120.9467 120.0673 119.9143 120.0183 120.0673 119.9143 120.0184 119.7694 119.7694 120.4612 117.7448 121.7995 120.4557 119.2994 120.7954 119.9052 123.1749 104.8355 131.9896 118.462 118.8881 122.6499 120.9807 119.397 119.6223 118.3785 120.775 120.8466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 19 19 10 10 19 19 23 23 13 13 23 23 7 7 12 12 7 7 11 11 1 1 10 10 2 2 10 10 9 9 18 18 9 9 17 17 3 3 12 12 4 4 11 11 13 13 24 24 13 13 25 25 6 6 17 17 18 18 26 26 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 10 10 19 19 13 13 13 13 19 19 19 19 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 11 12 8 9 17 18 17 18 7 8 7 8 1 15 1 15 2 14 2 14 4 16 4 16 3 16 3 16 20 24 20 24 21 25 21 25 5 15 5 15 5 14 5 14 6 22 6 22 22 26 22 26 21 27 21 27 20 27 20 27 92.5674 -92.5618 0.0012 179.9945 -179.9946 0.0056 0.0039 -179.9959 -179.998 -0.0056 0.0034 179.9958 -5.679 173.9659 179.5725 -0.7826 5.6789 -173.9659 -179.5726 0.7825 -0.0384 -179.9544 -179.6762 0.4078 0.0385 179.9546 179.6763 -0.4076 -179.9994 0.0007 0.0003 -179.9995 179.9995 -0.0009 -0.0002 179.9993 -0.0141 179.9668 -179.9303 0.0506 0.0141 -179.9668 179.9302 -0.0507 180.0 -0.0002 -0.0002 179.9996 0.0 180.0 -179.9996 0.0004 179.9998 -0.0001 0.0 -179.9999 0.0001 -180.0 -179.9999 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 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 27 27 27 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= 13861 NPrTT= 66901 LenC2= 10235 LenP2D= 30412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.53D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01261 0.01386 0.01526 0.01681 0.01776 0.01803 0.01869 0.02005 0.02020 0.02034 0.02037 0.02046 0.02046 0.02052 0.02054 0.02057 0.02058 0.02062 0.02079 0.02110 0.02118 0.02127 0.02138 0.02156 0.15857 0.15975 0.16000 0.16001 0.16007 0.17079 0.21938 0.22909 0.23581 0.23863 0.24816 0.24946 0.24999 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25088 0.25184 0.26880 0.31830 0.33495 0.34566 0.34807 0.34890 0.34991 0.35785 0.35836 0.35952 0.36375 0.41159 0.41245 0.41636 0.41705 0.41857 0.43129 0.44006 0.44903 0.44966 0.45101 0.45283 0.45791 0.45999 0.46477 0.47379 0.47946 0.52190 1.01289 RFO step: Lambda=-3.54696944D-06. 1 2 3 0.00193454 0.00000162 0.00000000 0.00000079 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.39246 3.39246 3.39506 3.39506 3.39558 3.44356 2.65193 2.74797 2.35136 2.69043 2.59611 1.93300 2.66940 2.66940 2.66903 2.66903 2.68333 2.68162 2.67627 2.67627 2.65360 2.06997 2.66594 2.06269 2.66064 2.67102 2.06903 2.06533 2.04127 2.21963 2.05360 2.00996 2.09421 2.09422 2.09294 2.06845 2.11643 2.09830 2.06845 2.11643 2.09830 2.03936 2.14464 2.09919 2.09438 2.09878 2.09002 2.09438 2.09878 2.09002 2.09321 2.09321 2.09677 2.07389 2.11206 2.09724 2.07726 2.09603 2.10990 2.15572 1.84939 2.27807 2.06686 2.08089 2.13544 2.12463 2.07968 2.07887 2.05596 2.10814 2.11909 1.60327 -1.60310 -0.00008 -3.14150 -3.14156 0.00004 0.00002 -3.14156 3.14148 0.00008 -0.00010 -3.14150 -0.07067 3.07188 3.13564 -0.00499 0.07067 -3.07188 -3.13565 0.00499 0.00361 -3.13908 -3.13897 0.00152 -0.00360 3.13909 3.13898 -0.00152 -3.14158 0.00001 0.00000 -3.14159 3.14159 -0.00001 0.00000 3.14159 -0.00101 3.14074 3.13948 -0.00195 0.00101 -3.14074 -3.13948 0.00195 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00003 0.00003 -0.00037 -0.00037 -0.00040 0.00026 -0.00044 0.00042 -0.00070 0.00001 -0.00035 -0.00005 0.00013 0.00013 -0.00010 -0.00010 -0.00004 -0.00010 0.00002 0.00002 0.00001 -0.00004 -0.00006 0.00004 -0.00014 0.00016 0.00000 -0.00002 0.00001 -0.00032 0.00015 0.00017 0.00011 0.00011 -0.00023 -0.00010 -0.00003 0.00014 -0.00010 -0.00003 0.00014 0.00011 -0.00021 0.00010 0.00005 -0.00003 -0.00002 0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00019 0.00011 0.00008 0.00004 -0.00003 -0.00001 0.00009 -0.00010 0.00001 -0.00011 -0.00009 0.00020 -0.00006 0.00002 0.00005 -0.00009 0.00005 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00038 0.00038 -0.00004 -0.00004 -0.00005 0.00056 -0.00048 0.00039 -0.00017 -0.00015 -0.00016 0.00010 -0.00003 -0.00003 -0.00031 -0.00031 0.00011 -0.00025 -0.00011 -0.00011 -0.00023 -0.00022 -0.00028 0.00021 -0.00030 0.00013 -0.00003 -0.00018 -0.00047 -0.00130 0.00031 0.00099 0.00030 0.00030 -0.00062 -0.00043 0.00001 0.00042 -0.00043 0.00001 0.00042 0.00075 -0.00102 0.00027 0.00002 0.00004 -0.00006 0.00002 0.00004 -0.00006 0.00005 0.00005 -0.00010 -0.00070 0.00041 0.00029 0.00014 -0.00014 0.00001 -0.00017 0.00025 -0.00008 -0.00037 -0.00034 0.00072 -0.00014 -0.00002 0.00015 -0.00028 0.00022 0.00007 0.00029 -0.00028 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00004 0.00003 -0.00049 -0.00044 0.00005 0.00010 0.00049 0.00044 -0.00005 -0.00010 -0.00015 0.00004 -0.00020 -0.00001 0.00016 -0.00004 0.00020 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00012 0.00031 0.00007 -0.00011 0.00012 -0.00031 -0.00007 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 -0.00011 -0.00011 -0.00114 -0.00114 -0.00127 0.00063 -0.00075 0.00093 -0.00065 0.00045 -0.00059 -0.00025 0.00038 0.00039 -0.00003 -0.00003 -0.00019 0.00005 0.00015 0.00015 0.00021 0.00000 0.00009 -0.00012 -0.00017 0.00032 0.00001 0.00005 0.00042 0.00002 0.00019 -0.00021 0.00033 0.00034 -0.00061 -0.00023 -0.00016 0.00039 -0.00023 -0.00016 0.00039 -0.00040 0.00030 0.00010 0.00025 -0.00015 -0.00010 0.00025 -0.00015 -0.00010 -0.00002 -0.00001 0.00003 -0.00039 0.00025 0.00014 0.00019 -0.00003 -0.00016 0.00028 -0.00074 0.00046 -0.00033 -0.00020 0.00053 -0.00018 0.00006 0.00012 -0.00026 0.00011 0.00015 -0.00055 0.00060 0.00033 -0.00058 -0.00003 -0.00005 0.00003 0.00001 0.00057 -0.00043 0.00051 -0.00048 0.00056 0.00095 -0.00062 -0.00023 -0.00055 -0.00095 0.00063 0.00023 0.00068 0.00028 0.00028 -0.00012 -0.00069 -0.00029 -0.00028 0.00012 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00007 -0.00008 -0.00032 -0.00048 -0.00008 0.00008 0.00032 0.00047 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 0.00027 -0.00118 -0.00118 -0.00131 0.00119 -0.00122 0.00132 -0.00083 0.00031 -0.00075 -0.00014 0.00036 0.00036 -0.00034 -0.00034 -0.00007 -0.00020 0.00004 0.00004 -0.00002 -0.00022 -0.00019 0.00009 -0.00047 0.00045 -0.00002 -0.00013 -0.00005 -0.00128 0.00050 0.00078 0.00063 0.00064 -0.00123 -0.00065 -0.00015 0.00080 -0.00066 -0.00015 0.00080 0.00035 -0.00072 0.00037 0.00027 -0.00011 -0.00015 0.00027 -0.00011 -0.00015 0.00003 0.00004 -0.00007 -0.00109 0.00066 0.00043 0.00033 -0.00018 -0.00015 0.00011 -0.00048 0.00037 -0.00070 -0.00055 0.00125 -0.00031 0.00004 0.00027 -0.00054 0.00033 0.00021 -0.00026 0.00031 0.00031 -0.00054 -0.00003 -0.00005 0.00002 0.00001 0.00053 -0.00040 0.00048 -0.00045 0.00007 0.00051 -0.00057 -0.00014 -0.00006 -0.00051 0.00058 0.00013 0.00052 0.00032 0.00008 -0.00013 -0.00053 -0.00033 -0.00007 0.00013 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00019 -0.00020 -0.00002 -0.00041 -0.00019 0.00020 0.00002 0.00040 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.39273 3.39273 3.39388 3.39388 3.39426 3.44475 2.65071 2.74929 2.35054 2.69074 2.59537 1.93285 2.66975 2.66976 2.66868 2.66868 2.68326 2.68142 2.67630 2.67630 2.65358 2.06975 2.66575 2.06278 2.66017 2.67147 2.06901 2.06520 2.04122 2.21834 2.05410 2.01074 2.09484 2.09485 2.09171 2.06780 2.11628 2.09911 2.06780 2.11628 2.09911 2.03971 2.14391 2.09956 2.09465 2.09867 2.08987 2.09465 2.09867 2.08987 2.09324 2.09324 2.09670 2.07280 2.11272 2.09767 2.07758 2.09585 2.10975 2.15583 1.84891 2.27845 2.06616 2.08034 2.13669 2.12432 2.07972 2.07914 2.05542 2.10847 2.11930 1.60301 -1.60278 0.00022 3.14115 -3.14159 0.00000 0.00004 -3.14156 -3.14118 -0.00032 0.00038 3.14123 -0.07060 3.07239 3.13507 -0.00513 0.07060 -3.07239 -3.13507 0.00512 0.00413 -3.13876 -3.13890 0.00140 -0.00413 3.13877 3.13890 -0.00139 3.14158 -0.00001 0.00000 -3.14159 -3.14158 0.00001 0.00000 3.14159 -0.00082 3.14054 3.13946 -0.00236 0.00082 -3.14054 -3.13947 0.00235 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000695 0.000127 0.007481 0.001935 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.188762e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 6 7 7 8 9 9 9 10 10 11 12 13 13 14 15 17 17 18 18 20 21 21 22 11 12 14 15 16 20 10 19 19 13 19 23 11 12 15 14 17 18 16 16 20 24 21 25 22 22 26 27 1.7952 1.7952 1.7966 1.7966 1.7969 1.8223 1.4033 1.4542 1.2443 1.4237 1.3738 1.0229 1.4126 1.4126 1.4124 1.4124 1.42 1.4191 1.4162 1.4162 1.4042 1.0954 1.4108 1.0915 1.4079 1.4134 1.0949 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 10 13 13 19 7 7 11 1 1 10 2 2 10 9 9 17 3 3 12 4 4 11 5 5 14 13 13 20 13 13 21 7 7 8 6 6 17 18 18 22 20 20 21 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 19 19 23 23 11 12 12 10 15 15 10 14 14 17 18 18 12 16 16 11 16 16 14 15 15 20 24 24 21 25 25 8 9 9 17 22 22 22 26 26 21 27 27 116.9563 127.1753 117.6623 115.1624 119.9894 119.9898 119.9167 118.5137 121.2624 120.2239 118.5137 121.2624 120.2239 116.8465 122.8788 120.2747 119.9993 120.2512 119.7495 119.9993 120.2512 119.7495 119.9321 119.9321 120.1359 118.8252 121.0119 120.1629 119.018 120.0936 120.8884 123.5137 105.9624 130.5239 118.4222 119.2261 122.3518 121.7326 119.1569 119.1105 117.7978 120.7875 121.4147 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0002|-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|-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 = -0.0001|-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 D56 D57 D58 D59 19 19 10 10 19 19 23 23 13 13 23 23 7 7 12 12 7 7 11 11 1 1 10 10 2 2 10 10 9 9 18 18 9 9 17 17 3 3 12 12 4 4 11 11 13 13 24 24 13 13 25 25 6 6 17 17 18 18 26 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 10 10 19 19 13 13 13 13 19 19 19 19 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 11 12 8 9 17 18 17 18 7 8 7 8 1 15 1 15 2 14 2 14 4 16 4 16 3 16 3 16 20 24 20 24 21 25 21 25 5 15 5 15 5 14 5 14 6 22 6 22 22 26 22 26 21 27 21 27 20 27 20 91.8605 -91.8507 -0.0047 180.0054 -179.9979 0.0025 0.0013 -179.9983 -180.0066 0.0044 -0.0059 180.0052 -4.0493 176.0057 179.6592 -0.2858 4.0488 -176.0058 -179.6597 0.2857 0.2066 -179.8561 -179.85 0.0873 -0.2061 179.8567 179.85 -0.0871 180.0005 0.0005 0.0001 -179.9999 -180.0004 -0.0004 0.0 180.0 -0.0579 179.9511 179.8791 -0.112 0.0579 -179.951 -179.8792 0.1118 -180.0001 -0.0001 0.0 179.9999 0.0 180.0 -180.0 0.0 180.0 0.0 0.0001 180.0001 0.0 -180.0 -180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414.8625999999999 AuxInfo=1/0/N:21,22,18,17,20,13,16,14,15,12,11,10,19,6,5,3,4,2,1,9,8,7/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,21.1/rA:27ClClClClClClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;s7;s1s10;s2s10;s9;s3s12;s4s11;s5s14s15;s13;s13;s7s8s9;s6s17;s18;s20s21;s9;s17;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.350869 0.000000 6.213099 3.138660 0.000000 3.138659 6.213098 5.373223 0.000000 5.389459 5.389460 3.096618 3.096617 0.000000 8.849605 8.849366 11.864822 11.865001 13.091118 0.000000 2.930674 2.930680 5.095133 5.095128 5.868564 7.277874 0.000000 3.738550 3.738365 5.754595 5.754718 6.516280 6.992407 2.310805 0.000000 4.282126 4.281920 6.989638 6.989765 7.986616 5.104502 2.230701 2.369967 0.000000 2.682353 2.682351 3.987326 3.987326 4.486187 8.627324 1.386629 2.731034 3.533940 0.000000 1.696005 3.997967 4.517357 2.691551 3.992348 9.388398 2.406531 3.417258 4.384159 1.404003 0.000000 3.997967 1.696005 2.691552 4.517357 3.992348 9.388295 2.406536 3.417165 4.384067 1.404002 2.449566 0.000000 5.377768 5.377474 8.156550 8.156745 9.216279 3.987596 3.621142 3.012679 1.432575 4.849931 5.638353 5.638225 0.000000 4.512648 2.705893 1.700452 3.998519 2.690087 10.771357 3.679103 4.495911 5.730358 2.417629 2.816942 1.401651 6.969532 0.000000 2.705892 4.512646 3.998519 1.700453 2.690087 10.771446 3.679099 4.495981 5.730427 2.417628 1.401650 2.816941 6.969635 2.437385 0.000000 4.002845 4.002845 2.691447 2.691446 1.701111 11.396225 4.168056 4.943863 6.292387 2.785078 2.429967 2.429967 7.543631 1.403974 1.403973 0.000000 6.351772 6.351538 9.271415 9.271575 10.406597 2.686398 4.619861 4.398274 2.421236 5.952016 6.742087 6.741987 1.409743 8.112551 8.112633 8.713421 0.000000 5.821544 5.821141 8.403536 8.403818 9.412696 4.507865 4.335190 2.902079 2.484822 5.334956 6.042924 6.042746 1.405290 7.273828 7.273975 7.813128 2.449435 0.000000 3.481715 3.481630 5.859382 5.859433 6.722030 6.412406 1.423148 1.201387 1.391588 2.402794 3.268229 3.268188 2.494758 4.537348 4.537378 5.049612 3.731749 2.962303 0.000000 7.515072 7.514777 10.443841 10.444054 11.612019 1.726514 5.920850 5.346187 3.691437 7.211088 7.971410 7.971283 2.399807 9.328475 9.328583 9.933872 1.393694 2.781354 4.890390 0.000000 7.090643 7.090212 9.704811 9.705128 10.755688 3.987815 5.716566 4.241227 3.746959 6.730662 7.410417 7.410228 2.417621 8.632018 8.632179 9.178360 2.813548 1.396275 4.356670 2.400560 0.000000 7.864631 7.864249 10.666774 10.667058 11.799037 2.694313 6.408007 5.316189 4.235910 7.573545 8.290609 8.290443 2.804161 9.587145 9.587288 10.169847 2.447730 2.432513 5.172561 1.396202 1.398839 0.000000 4.391845 4.391688 7.136485 7.136580 8.149323 5.109518 2.286572 3.226441 1.027532 3.673096 4.526061 4.525992 2.118186 5.882333 5.882385 6.450486 2.573843 3.389482 2.081869 3.960985 4.535013 4.781316 0.000000 6.401129 6.400996 9.347261 9.347351 10.492515 2.828247 4.624272 4.927043 2.653427 6.007119 6.804599 6.804543 2.188469 8.185897 8.185943 8.791648 1.088495 3.443939 4.044994 2.159880 3.901917 3.428027 2.360105 0.000000 5.414305 5.413869 7.734072 7.734381 8.645205 5.603245 4.086861 2.181658 2.743500 4.848980 5.495316 5.495119 2.179679 6.618864 6.619026 7.110716 3.444471 1.095411 2.665046 3.876743 2.162086 3.421435 3.759721 4.356216 0.000000 7.640757 7.640280 10.080432 10.080798 11.080943 4.852604 6.428955 4.659919 4.633822 7.306376 7.926651 7.926440 3.406499 9.062562 9.062746 9.576594 3.905686 2.153925 5.019688 3.393328 1.092139 2.158649 5.498793 4.994050 2.478495 0.000000 8.882652 8.882251 11.679797 11.680104 12.829550 2.846387 7.494304 6.323476 5.324729 8.646422 9.346057 9.345883 3.893155 10.631283 10.631435 11.215075 3.430331 3.421455 6.243762 2.165939 2.169072 1.089013 5.849883 4.319876 4.322048 2.497085 0.000000 0.3819261 0.0717875 0.0642093 -100.71444 -18.83646 -18.78733 -14.06996 -10.08155 -10.01227 -10.00293 -10.00194 -10.00187 -10.00042 -10.00041 -9.97866 -9.97268 -9.93042 -9.92410 -9.92085 -9.91585 -9.22248 -9.22247 -9.22030 -9.22009 -9.22007 -9.19563 -7.04830 -7.04830 -7.04613 -7.04590 -7.04589 -7.03423 -7.03423 -7.03319 -7.03319 -7.03211 -7.03189 -7.03189 -7.03092 -7.03073 -7.03073 -7.02094 -7.00752 -7.00694 -1.06787 -0.99477 -0.90904 -0.89839 -0.87730 -0.85752 -0.83904 -0.83328 -0.81677 -0.78325 -0.77620 -0.71863 -0.69377 -0.68119 -0.67868 -0.63105 -0.58807 -0.58403 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74383 1.22402 0.97475 1.00901 1.09669 0.91281 1.79856 1.78803 1.80210 0.22690 0.22780 0.22712 0.87920 0.74483 0.91808 0.79683 0.59164 0.92604 0.74383 1.22402 0.97475 1.00901 1.09669 0.91281 1.79856 1.78803 1.80210 0.22690 0.22780 0.22712 0.87921 0.74483 0.91807 0.79684 0.59164 0.92603 0.74383 1.22402 0.97472 1.00921 1.09578 0.91332 1.79898 1.78775 1.80199 0.22690 0.22787 0.22726 0.88444 0.74084 0.91527 0.80054 0.58886 0.93179 0.74383 1.22402 0.97472 1.00921 1.09578 0.91332 1.79898 1.78775 1.80199 0.22690 0.22787 0.22726 0.88445 0.74084 0.91526 0.80055 0.58886 0.93178 0.74383 1.22402 0.97472 1.00925 1.09592 0.91231 1.78294 1.80460 1.80116 0.22834 0.22637 0.22733 0.67877 0.95688 0.90469 0.50215 0.89562 0.91629 0.74381 1.22405 0.97433 1.00998 1.08711 0.92690 1.79052 1.80234 1.79614 0.22775 0.22760 0.22737 0.77415 0.91565 0.84472 0.67941 0.96477 0.79752 1.13226 0.85941 0.93957 0.89651 0.97775 1.32233 1.16563 0.17281 0.47989 0.38261 1.13245 0.85920 0.97506 0.83117 1.27634 1.06620 1.07522 0.38719 0.37557 0.20411 1.15909 0.83119 0.81895 0.75023 0.95428 1.18769 0.98735 0.12310 0.47682 0.19245 1.17429 0.81395 0.76529 0.19677 0.77690 0.93592 0.86387 -0.02398 -0.46899 0.14606 1.17425 0.81389 0.73946 0.66592 0.90809 0.85251 0.87554 0.10607 0.02766 0.24987 1.17425 0.81389 0.73946 0.66592 0.90809 0.85251 0.87554 0.10606 0.02766 0.24987 1.17439 0.81408 0.76874 0.28315 0.82485 0.81062 0.94045 -0.11500 0.20005 -0.24075 1.17425 0.81390 0.73802 0.62332 0.90584 0.84700 0.87822 -0.01801 -0.07152 0.22908 1.17425 0.81390 0.73802 0.62332 0.90584 0.84700 0.87822 -0.01802 -0.07151 0.22908 1.17425 0.81390 0.73683 0.65051 0.82009 0.93517 0.87355 -0.03814 -0.03812 0.22172 1.17427 0.81407 0.74377 0.53966 0.90180 0.81767 0.93728 0.06518 0.24471 0.21014 1.17429 0.81411 0.74901 0.54722 0.95873 0.78256 0.90848 0.08499 0.23759 0.09511 1.17445 0.81428 0.79909 0.12893 0.84156 0.80060 0.85530 0.11661 0.14049 0.08240 1.17438 0.81396 0.75718 0.58829 0.85545 0.83272 0.90825 -0.05748 0.24874 -0.03180 1.17439 0.81409 0.75707 0.52615 0.92007 0.74639 0.94998 -0.06667 0.23768 0.13920 1.17433 0.81410 0.75151 0.51014 0.95126 0.78805 0.89796 0.16701 0.22961 -0.03806 0.48455 0.17003 0.51386 0.22731 0.50519 0.19647 0.51596 0.24576 0.51350 0.22690 -0.5930 0.0000 0.9367 1.1086 -169.6662 -168.2572 -160.4028 0.0008 5.3882 0.0019 -3.5574 -2.1484 5.7059 0.0008 5.3882 0.0019 -178.2950 -0.0037 -32.6951 -60.5102 -0.0104 -61.3933 -101.7362 -0.0063 -8.6275 -0.0107 -16647.5077 -2423.6412 -739.0919 -0.3796 514.2149 -0.4555 0.0302 207.3356 0.0596 -3200.2559 -2745.2859 -559.6922 0.0717 40.0682 -0.1245 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414.8625999999999 AuxInfo=1/0/N:21,22,18,17,20,13,16,14,15,12,11,10,19,6,5,3,4,2,1,9,8,7/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,21.1/rA:27ClClClClClClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;s7;s1s10;s2s10;s9;s3s12;s4s11;s5s14s15;s13;s13;s7s8s9;s6s17;s18;s20s21;s9;s17;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.508766 0.000000 6.419401 3.242378 0.000000 3.242379 6.419402 5.572155 0.000000 5.579668 5.579667 3.217917 3.217916 0.000000 8.937617 8.938048 12.050135 12.049815 13.326974 0.000000 2.994581 2.994591 5.220180 5.220175 6.024431 7.359516 0.000000 3.825081 3.824927 5.845215 5.845325 6.621236 7.149310 2.379266 0.000000 4.328970 4.329034 7.101649 7.101613 8.132619 5.196328 2.258474 2.378448 0.000000 2.763927 2.763928 4.103610 4.103610 4.623069 8.731204 1.403343 2.785517 3.564446 0.000000 1.795213 4.085983 4.624661 2.785678 4.102382 9.510916 2.438539 3.462629 4.427130 1.412585 0.000000 4.085982 1.795213 2.785677 4.624661 4.102382 9.511094 2.438545 3.462549 4.427156 1.412585 2.445641 0.000000 5.425937 5.426093 8.269398 8.269299 9.364326 4.103930 3.653967 3.048425 1.423716 4.892185 5.692162 5.692226 0.000000 4.622916 2.801661 1.796589 4.111615 2.788174 10.904329 3.729187 4.525963 5.779052 2.449254 2.828076 1.412388 7.025106 0.000000 2.801661 4.622916 4.111614 1.796589 2.788174 10.904173 3.729184 4.526026 5.779032 2.449253 1.412389 2.828076 7.025054 2.454642 0.000000 4.113771 4.113771 2.792323 2.792323 1.796862 11.537857 4.227883 4.972528 6.347305 2.826210 2.446549 2.446549 7.604099 1.416220 1.416219 0.000000 6.376267 6.376570 9.378395 9.378190 10.554974 2.779986 4.630048 4.440025 2.422639 5.977618 6.784223 6.784348 1.419958 8.162092 8.161988 8.769840 0.000000 5.922842 5.922899 8.553117 8.553085 9.593677 4.634620 4.423955 2.977239 2.496840 5.434484 6.148197 6.148218 1.419054 7.373431 7.373415 7.915132 2.462052 0.000000 3.545997 3.545841 5.970193 5.970291 6.860675 6.515102 1.454161 1.244289 1.373803 2.435998 3.308325 3.308249 2.505601 4.580869 4.580925 5.098650 3.736109 3.025756 0.000000 7.565061 7.565388 10.576747 10.576516 11.788450 1.822256 5.959702 5.423507 3.709421 7.268996 8.045213 8.045347 2.431224 9.408131 9.408016 10.020108 1.404227 2.812406 4.928009 0.000000 7.201094 7.201222 9.873171 9.873085 10.959574 4.100242 5.811442 4.339800 3.764911 6.845183 7.534073 7.534124 2.438473 8.752922 8.752879 9.302692 2.819264 1.410753 4.431749 2.415839 0.000000 7.957233 7.957483 10.831711 10.831533 12.004954 2.794338 6.488361 5.419489 4.265131 7.674846 8.404862 8.404964 2.842785 9.703009 9.702921 10.290838 2.463759 2.466896 5.243061 1.407950 1.413443 0.000000 4.401417 4.401544 7.231048 7.230971 8.282353 5.174283 2.258555 3.217600 1.022899 3.661746 4.536237 4.536292 2.103689 5.908693 5.908651 6.486109 2.565380 3.394676 2.031908 3.964450 4.541907 4.796801 0.000000 6.386528 6.386894 9.425762 9.425512 10.614671 2.897082 4.592118 4.948149 2.648094 5.991624 6.809399 6.809552 2.195191 8.203548 8.203421 8.817810 1.095380 3.460178 4.020541 2.171967 3.914549 3.449337 2.343143 0.000000 5.543440 5.543352 7.897677 7.897749 8.835427 5.726138 4.198807 2.267819 2.750746 4.973413 5.620984 5.620942 2.181392 6.734866 6.734903 7.227660 3.450549 1.091529 2.745071 3.903934 2.182363 3.455915 3.761239 4.363824 0.000000 7.777416 7.777484 10.269402 10.269360 11.303721 4.962496 6.545774 4.772420 4.656670 7.447147 8.075565 8.075590 3.428906 9.207450 9.207429 9.724297 3.914149 2.166582 5.111854 3.409265 1.094885 2.168491 5.510815 5.009426 2.504615 0.000000 8.981228 8.981499 11.853103 11.852902 13.045422 2.930411 7.580136 6.436608 5.357760 8.756174 9.469630 9.469741 3.935683 10.757097 10.757000 11.346247 3.450817 3.460357 6.321619 2.179924 2.191500 1.092923 5.868323 4.345348 4.364094 2.515876 0.000000 0.3577625 0.0697493 0.0622078 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= 242 242 242 242 243 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 13861 NPrTT= 66901 LenC2= 10150 LenP2D= 30042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 2.09D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 242 242 242 242 242 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -3462.17153274156 -3462.11591394508 0.055618796485 -3462.37333147742 -0.257417532339 -3462.23423043149 0.139101045930 -3462.48696622074 -0.252735789250 -3462.49715761016 -0.010191389420 -3462.49869876349 -0.001541153331 -3462.49882797717 -0.000129213682 -3462.49884440840 -0.000016431227 -3462.49884624102 -0.000001832619 -3462.49895474696 -0.000108505944 -3462.49895991173 -0.000005164771 -3462.49895928534 0.000000626387 -3462.49896003587 -0.000000750528 -3462.49896004193 -0.000000006061 -3462.49896004263 -0.000000000698 -3462.49896004277 -0.000000000138 -3462.49896004277 -0.000000000003 -3462.49896004269 0.000000000079 -3462.49896004 19 3.453180442991e+03 -1.332096206011e+04 3.843277473328e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253792 IEndB= 253792 NGot= 402653184 MDV= 402493595 LenX= 402493595 LenY= 402415870 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.33285355e-01 -5.31258586e-06 3.68533097e-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 25 26 27 17 17 17 17 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.026877361 0.043306411 0.006092807 -0.026876005 -0.043306683 0.006099228 0.024433059 -0.044778493 -0.005518300 0.024431725 0.044778185 -0.005524613 0.049762085 -0.000000087 -0.011177377 -0.036191468 0.000001947 0.027498697 -0.000347435 0.000005485 0.015216154 0.008772160 -0.000002250 -0.065260057 -0.003571267 0.000003380 -0.013195766 0.004251823 0.000002319 0.001009680 0.017092581 -0.037012804 -0.003357336 0.017091551 0.037012127 -0.003362961 0.014760995 0.000004085 0.012756580 -0.016823842 0.027911949 0.002972028 -0.016822606 -0.027911082 0.002975829 -0.032761578 -0.000000416 0.007694041 0.004542015 -0.000000523 -0.003060865 0.011460580 -0.000000816 -0.011147208 -0.024102472 -0.000008819 0.067763576 0.017486329 -0.000000978 -0.012792728 -0.002198256 -0.000001487 -0.007842521 -0.006335940 -0.000001758 -0.007043518 0.003427268 0.000000143 -0.006156134 0.000921911 0.000000718 0.004149168 -0.002044649 0.000000017 0.003057183 -0.000313181 -0.000000291 -0.001689843 -0.003168021 -0.000000280 -0.000155746 0.067763576 0.020231848 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3462.53027110552 -3462.53056441166 -0.000293306145 -3462.53055403197 0.000010379692 -3462.53056637602 -0.000012344051 -3462.53096669433 -0.000400318302 -3462.53096930472 -0.000002610394 -3462.53096672094 0.000002583777 -3462.53097068105 -0.000003960104 -3462.53097082838 -0.000000147329 -3462.53097082968 -0.000000001301 -3462.53097083005 -0.000000000372 -3462.53097083007 -0.000000000025 -3462.53097082998 0.000000000091 -3462.53097083 13 3.451559031359e+03 -1.320780860708e+04 3.787625707202e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253792 IEndB= 253792 NGot= 402653184 MDV= 402493595 LenX= 402493595 LenY= 402415870 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.742230 -100.742230 -100.740797 -100.740570 -100.740570 -100.714491 -18.844936 -18.788636 -14.080061 -10.086159 -10.026994 -10.020387 -10.019215 -10.019163 -10.016593 -10.016575 -9.988126 -9.984273 -9.940002 -9.933256 -9.931253 -9.925889 -9.220949 -9.220936 -9.219583 -9.219359 -9.219338 -9.193524 -7.047516 -7.047515 -7.046228 -7.045996 -7.045995 -7.032774 -7.032774 -7.031936 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0.24854 0.51072 0.22826 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl Cl Cl Cl Cl O O N C C C C C C C C C C C C C H H H H H 0.060010 0.060010 0.063737 0.063738 0.070040 -0.054876 -0.334695 -0.212158 -0.454243 0.742481 -0.309789 -0.309771 0.523285 -0.085806 -0.085801 -0.117271 -0.431646 -0.352214 0.249617 -0.047631 -0.190769 -0.248793 0.348343 0.255926 0.299762 0.237493 0.261022 0.00000 -3.73038961e-01 -5.04706241e-05 3.07619735e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9482 -0.0001 0.7819 1.2290 -171.3932 -169.6540 -161.6125 0.0015 7.1604 0.0011 -3.8399 -2.1008 5.9407 0.0015 7.1604 0.0011 -185.4143 -0.0157 -41.3439 -64.0620 -0.0154 -75.3540 -106.4265 -0.0090 -11.0462 -0.0086 -17202.6435 -2563.9558 -793.7124 -0.2711 598.5158 -0.3465 0.0469 234.4040 0.0802 -3312.7845 -2838.5848 -596.3800 0.0651 43.4639 -0.0884 0 -3462.5309708 7.615E-9 2.633E-4 -2.8548967,-1.5619038,4.4168004,0.001134,5.3235801,0.0008331 C01 [X(C13H5Cl6N1O2)] -0.373039 -0.0000505 0.3076197 @ -0.000034252 0.000012251 0.000000967 -0.000034567 -0.000012290 0.000000854 -0.000155040 0.000330080 0.000045256 -0.000155037 -0.000329928 0.000045295 -0.000392588 -0.000000105 0.000098488 -0.000197099 0.000000054 0.000164208 0.000657122 -0.000004256 0.000195309 -0.000182141 -0.000008562 0.000671981 0.000411309 -0.000005547 0.000136855 -0.000895921 -0.000001875 0.000299007 0.000378549 -0.000099799 -0.000081243 0.000379706 0.000099982 -0.000081271 -0.000191111 -0.000001967 -0.000205036 0.000040289 -0.000433744 -0.000032212 0.000040152 0.000433711 -0.000032087 0.000415530 -0.000000076 -0.000078288 0.000038636 -0.000000128 0.000304562 -0.000000505 0.000000137 0.000132440 -0.000475218 0.000021859 -0.001054463 0.000408672 0.000000244 -0.000544398 0.000187622 0.000000161 -0.000126959 -0.000289705 0.000000004 0.000253934 -0.000013548 0.000000087 -0.000049954 -0.000022349 -0.000000141 -0.000042400 0.000038701 -0.000000080 -0.000018316 0.000017529 -0.000000011 -0.000000384 0.000025263 -0.000000061 -0.000002144 414.8625999999999 AuxInfo=1/0/N:21,22,18,17,20,13,16,14,15,12,11,10,19,6,5,3,4,2,1,9,8,7/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,21.1/rA:27ClClClClClClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;s7;s1s10;s2s10;s9;s3s12;s4s11;s5s14s15;s13;s13;s7s8s9;s6s17;s18;s20s21;s9;s17;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000231803 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H5Cl6NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 414.8625999999999 0 1 AuxInfo=1/0/N:21,22,18,17,20,13,16,14,15,12,11,10,19,6,5,3,4,2,1,9,8,7/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,21.1/rA:27ClClClClClClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;s7;s1s10;s2s10;s9;s3s12;s4s11;s5s14s15;s13;s13;s7s8s9;s6s17;s18;s20s21;s9;s17;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13464.inp" -scrdir="/scratch/" chk=000231803-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 000231803 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 35 35 35 35 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001073 0.000263 0.003608 0.000931 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -4.615808e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2506.0928295363 278 620 278 104 104 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414.8625999999999 AuxInfo=1/0/N:21,22,18,17,20,13,16,14,15,12,11,10,19,6,5,3,4,2,1,9,8,7/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,21.1/rA:27ClClClClClClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;s7;s1s10;s2s10;s9;s3s12;s4s11;s5s14s15;s13;s13;s7s8s9;s6s17;s18;s20s21;s9;s17;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.508766 0.000000 6.419402 3.242378 0.000000 3.242379 6.419402 5.572155 0.000000 5.579668 5.579668 3.217917 3.217917 0.000000 8.937617 8.938048 12.050136 12.049815 13.326975 0.000000 2.994581 2.994592 5.220180 5.220174 6.024432 7.359517 0.000000 3.825081 3.824927 5.845215 5.845325 6.621236 7.149310 2.379266 0.000000 4.328970 4.329034 7.101650 7.101613 8.132620 5.196328 2.258474 2.378448 0.000000 2.763927 2.763928 4.103610 4.103609 4.623069 8.731205 1.403344 2.785518 3.564447 0.000000 1.795213 4.085983 4.624662 2.785678 4.102383 9.510916 2.438539 3.462629 4.427130 1.412584 0.000000 4.085983 1.795214 2.785677 4.624661 4.102382 9.511095 2.438545 3.462549 4.427157 1.412585 2.445641 0.000000 5.425937 5.426093 8.269398 8.269299 9.364326 4.103931 3.653967 3.048425 1.423716 4.892186 5.692162 5.692227 0.000000 4.622916 2.801661 1.796588 4.111615 2.788174 10.904329 3.729188 4.525964 5.779052 2.449254 2.828077 1.412388 7.025106 0.000000 2.801661 4.622916 4.111615 1.796589 2.788175 10.904173 3.729183 4.526026 5.779031 2.449252 1.412388 2.828075 7.025054 2.454642 0.000000 4.113772 4.113771 2.792323 2.792324 1.796863 11.537857 4.227882 4.972528 6.347305 2.826210 2.446549 2.446548 7.604099 1.416219 1.416220 0.000000 6.376267 6.376570 9.378395 9.378190 10.554975 2.779986 4.630049 4.440025 2.422639 5.977619 6.784223 6.784349 1.419958 8.162092 8.161988 8.769840 0.000000 5.922843 5.922899 8.553117 8.553085 9.593678 4.634620 4.423955 2.977239 2.496840 5.434484 6.148197 6.148218 1.419054 7.373431 7.373414 7.915132 2.462053 0.000000 3.545997 3.545841 5.970193 5.970291 6.860676 6.515103 1.454162 1.244288 1.373803 2.435998 3.308325 3.308249 2.505601 4.580870 4.580925 5.098650 3.736109 3.025756 0.000000 7.565062 7.565388 10.576748 10.576516 11.788451 1.822255 5.959702 5.423507 3.709422 7.268996 8.045213 8.045348 2.431225 9.408132 9.408016 10.020108 1.404227 2.812407 4.928009 0.000000 7.201095 7.201222 9.873171 9.873085 10.959575 4.100242 5.811442 4.339800 3.764911 6.845184 7.534073 7.534125 2.438473 8.752923 8.752879 9.302692 2.819264 1.410754 4.431749 2.415839 0.000000 7.957233 7.957483 10.831712 10.831532 12.004955 2.794338 6.488361 5.419489 4.265131 7.674846 8.404861 8.404965 2.842785 9.703010 9.702921 10.290838 2.463759 2.466896 5.243061 1.407950 1.413443 0.000000 4.401418 4.401544 7.231049 7.230971 8.282354 5.174284 2.258556 3.217600 1.022899 3.661747 4.536237 4.536293 2.103690 5.908694 5.908651 6.486110 2.565380 3.394676 2.031908 3.964450 4.541907 4.796801 0.000000 6.386528 6.386894 9.425762 9.425512 10.614672 2.897082 4.592118 4.948149 2.648094 5.991625 6.809399 6.809552 2.195191 8.203548 8.203421 8.817810 1.095379 3.460178 4.020541 2.171966 3.914549 3.449336 2.343143 0.000000 5.543440 5.543352 7.897677 7.897749 8.835427 5.726138 4.198807 2.267819 2.750745 4.973413 5.620984 5.620942 2.181391 6.734867 6.734903 7.227660 3.450549 1.091528 2.745071 3.903934 2.182363 3.455915 3.761239 4.363824 0.000000 7.777416 7.777484 10.269402 10.269360 11.303721 4.962496 6.545774 4.772420 4.656670 7.447148 8.075565 8.075591 3.428906 9.207451 9.207429 9.724297 3.914149 2.166582 5.111854 3.409265 1.094885 2.168491 5.510815 5.009426 2.504615 0.000000 8.981228 8.981499 11.853103 11.852902 13.045423 2.930410 7.580136 6.436607 5.357760 8.756174 9.469629 9.469742 3.935682 10.757098 10.756999 11.346247 3.450817 3.460357 6.321619 2.179924 2.191500 1.092923 5.868323 4.345348 4.364094 2.515876 0.000000 C13H5Cl6NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414.8625999999999 AuxInfo=1/0/N:21,22,18,17,20,13,16,14,15,12,11,10,19,6,5,3,4,2,1,9,8,7/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,21.1/rA:27ClClClClClClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;s7;s1s10;s2s10;s9;s3s12;s4s11;s5s14s15;s13;s13;s7s8s9;s6s17;s18;s20s21;s9;s17;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3577625 0.0697493 0.0622078 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= 13861 NPrTT= 66901 LenC2= 10150 LenP2D= 30042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 2.09D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 242 242 242 242 242 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -3462.22358947045 -3462.07387244886 0.149717021587 -3462.37797493693 -0.304102488067 -3462.30118806879 0.076786868140 -3462.49852216053 -0.197334091743 -3462.52855252473 -0.030030364205 -3462.53010952719 -0.001557002458 -3462.53053839875 -0.000428871556 -3462.53061645460 -0.000078055848 -3462.53061869801 -0.000002243416 -3462.53099361866 -0.000374920646 -3462.53099404432 -0.000000425662 -3462.53099348316 0.000000561158 -3462.53099439816 -0.000000915001 -3462.53099441411 -0.000000015944 -3462.53099441708 -0.000000002970 -3462.53099441723 -0.000000000156 -3462.53099441732 -0.000000000085 -3462.53099441719 0.000000000126 -3462.53099442 19 3.451558975624e+03 -1.320780849899e+04 3.787625699417e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115287. IVT= 254236 IEndB= 254236 NGot= 939524096 MDV= 187267490 LenX= 187267490 LenY= 187189765 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= 38781 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762869711. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.15D-14 1.19D-09 XBig12= 6.19D+02 1.19D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.15D-14 1.19D-09 XBig12= 1.35D+02 2.43D+00. 81 vectors produced by pass 2 Test12= 2.15D-14 1.19D-09 XBig12= 1.16D+00 2.39D-01. 81 vectors produced by pass 3 Test12= 2.15D-14 1.19D-09 XBig12= 3.00D-03 5.87D-03. 79 vectors produced by pass 4 Test12= 2.15D-14 1.19D-09 XBig12= 1.69D-06 2.16D-04. 36 vectors produced by pass 5 Test12= 2.15D-14 1.19D-09 XBig12= 3.92D-10 2.11D-06. 3 vectors produced by pass 6 Test12= 2.15D-14 1.19D-09 XBig12= 7.66D-14 3.22D-08. 2 vectors produced by pass 7 Test12= 2.15D-14 1.19D-09 XBig12= 4.05D-16 4.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 444 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.392 0.006 192.001 -20.215 -0.003 140.443 549.056 0.016 362.883 -60.972 -0.008 286.544 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2373.500S 2017-12-21T00:44:04.000+01:00 -100.74223 -100.74223 -100.74080 -100.74057 -100.74057 -100.71449 -18.84493 -18.78862 -14.08005 -10.08615 -10.02700 -10.02039 -10.01922 -10.01917 -10.01660 -10.01658 -9.98812 -9.98427 -9.94000 -9.93326 -9.93125 -9.92589 -9.22095 -9.22094 -9.21958 -9.21936 -9.21934 -9.19352 -7.04752 -7.04752 -7.04623 -7.04600 -7.04600 -7.03278 -7.03278 -7.03194 -7.03194 -7.03143 -7.03120 -7.03120 -7.03046 -7.03025 -7.03025 -7.01934 -7.00551 -7.00516 -1.05271 -0.98007 -0.91047 -0.88727 -0.84958 -0.83350 -0.82286 -0.80896 -0.79664 -0.77850 -0.77340 -0.72329 -0.70005 -0.69229 -0.68577 -0.63598 -0.59323 -0.58835 -0.58521 -0.54606 -0.53697 -0.52039 -0.49934 -0.48007 -0.46872 -0.44640 -0.43789 -0.43764 -0.43507 -0.43460 -0.42119 -0.41470 -0.40850 -0.40039 -0.39906 -0.38687 -0.37254 -0.36711 -0.35345 -0.34482 -0.33954 -0.32668 -0.32048 -0.31750 -0.31677 -0.31202 -0.30539 -0.29738 -0.29449 -0.29119 -0.28807 -0.28053 -0.27565 -0.27004 -0.24830 -0.24627 -0.24097 -0.22429 -0.10977 -0.09264 -0.09065 -0.07417 -0.06309 -0.05321 -0.03854 -0.02785 -0.02313 -0.01104 0.01330 0.03202 0.03745 0.06019 0.07875 0.09425 0.12019 0.12829 0.13345 0.14308 0.16124 0.17269 0.18509 0.19021 0.20387 0.20790 0.20975 0.22358 0.23893 0.24354 0.24656 0.25469 0.26225 0.27360 0.28504 0.29309 0.30972 0.31160 0.31359 0.31744 0.31867 0.32698 0.33251 0.33561 0.34057 0.34298 0.34657 0.36005 0.36254 0.36956 0.38100 0.38186 0.38336 0.39063 0.39798 0.40963 0.41207 0.41276 0.44190 0.45037 0.45440 0.46556 0.47177 0.48191 0.48644 0.48830 0.50218 0.51164 0.52640 0.55186 0.56177 0.57241 0.58579 0.58588 0.59350 0.60340 0.61297 0.61968 0.62046 0.63968 0.64417 0.65273 0.65668 0.66194 0.67121 0.68090 0.68889 0.69784 0.70779 0.71035 0.72703 0.76025 0.77003 0.77329 0.77428 0.79487 0.79801 0.81022 0.84486 0.85706 0.85789 0.88480 0.89309 0.91342 0.93496 0.93861 0.94406 0.94928 0.96661 0.98811 0.99907 1.00082 1.00873 1.05584 1.07645 1.11242 1.12639 1.15940 1.17128 1.19966 1.20430 1.26396 1.27843 1.32924 1.39693 1.45025 1.68025 1.72064 5.80301 5.81263 5.83313 5.83386 5.84224 5.85459 5.85935 5.86372 5.86674 5.87588 5.87741 5.88467 5.89262 5.89562 5.89635 5.89813 5.92765 5.98570 8.60339 8.78942 8.79851 8.84963 8.90356 8.93993 22.18230 22.26105 22.34942 22.49324 22.49520 22.50338 22.53503 22.60119 22.61307 22.61646 22.65344 22.74337 22.74770 31.46052 41.50501 41.51580 217.48257 217.69429 217.70078 217.76303 217.82421 217.85502 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl Cl Cl Cl Cl O O N C C C C C C C C C C C C C H H H H H 0.060041 0.060041 0.063743 0.063743 0.070047 -0.054866 -0.334677 -0.212183 -0.454219 0.742358 -0.309795 -0.309777 0.523226 -0.085795 -0.085791 -0.117278 -0.431629 -0.352278 0.249707 -0.047649 -0.190778 -0.248759 0.348336 0.255925 0.299797 0.237494 0.261014 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl Cl Cl Cl O O N C C C C C C C C C C C C C 0.060041 0.060041 0.063743 0.063743 0.070047 -0.054866 -0.334677 -0.212183 -0.105882 0.742358 -0.309795 -0.309777 0.523226 -0.085795 -0.085791 -0.117278 -0.175704 -0.052481 0.249707 -0.047649 0.046716 0.012255 0.00000 3.83057978e-01 -5.42330381e-05 -2.95054052e-01 3.41391577e+02 5.93463613e-03 1.92001193e+02 -2.02145340e+01 -2.88735522e-03 1.40443024e+02 -6.8223 -0.0029 -0.0012 0.0017 2.1623 3.2427 10.1402 13.8248 27.4894 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 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|A|A|A|A|A|A|A|A|A 7.1291 13.8059 27.4882 58.1391 68.1359 70.3488 74.8505 88.4568 108.6054 163.1957 182.5527 196.3992 200.9298 202.5361 213.4674 230.4548 238.5415 245.7943 293.0968 316.2113 318.5723 327.4188 350.6896 358.6228 366.1672 409.2713 438.3016 464.9063 559.5333 571.8115 592.4781 610.8801 615.7368 643.6879 663.1630 669.7574 683.4706 695.6372 695.6442 739.2692 788.2434 791.3822 824.1521 862.5650 867.2782 883.1849 909.7701 959.8038 980.1192 987.5438 1067.6588 1075.4558 1099.9206 1135.3074 1183.7719 1231.4404 1251.4481 1308.8521 1328.4686 1336.9773 1358.4732 1380.6475 1414.8018 1475.6259 1514.0814 1535.0430 1547.3522 1591.3966 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