Gaussian 09 GINC-KIMIK2067 CBGUSER 000259236 EM64L-G09RevD.01 21-Feb-2018 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 257.0511999999999 0 1 AuxInfo=1/0/N:16,12,13,10,11,17,6,5,8,7,15,14,9,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24ClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s5;s7;s6;s8;s4s11;s1s10s14;s12;s2s13s16;s10;s11;s12;s13;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21575.inp" -scrdir="/scratch/" chk=000259236.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 000259236 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 16 16 15 17 9 14 23 24 6 7 10 8 12 9 11 9 13 15 18 14 19 16 20 17 21 15 17 22 1.7216 1.7227 1.2014 1.4 1.0103 1.0089 1.4732 1.4315 1.3821 1.4316 1.3849 1.5154 1.3709 1.5044 1.3794 1.4061 1.0904 1.4321 1.0902 1.4098 1.0881 1.4109 1.092 1.4096 1.3916 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 23 6 6 7 5 5 8 5 5 9 6 6 9 3 3 7 5 5 15 7 7 14 6 6 16 8 8 17 4 4 11 1 1 10 12 12 17 2 2 13 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 23 24 24 7 10 10 8 12 12 9 11 11 9 13 13 7 8 8 15 18 18 14 19 19 16 20 20 17 21 21 11 15 15 10 14 14 17 22 22 13 16 16 118.5106 117.5083 113.5953 108.6606 131.2138 120.1256 108.5509 130.8808 120.5683 108.9834 122.1868 128.8298 109.3699 121.4559 129.1742 127.396 128.1688 104.4349 118.0442 121.7806 120.1752 118.3479 121.0734 120.575 118.5136 121.3967 120.0897 116.9123 121.7887 121.2991 119.1707 121.9231 118.7721 117.8453 119.6355 122.5192 119.9303 119.7218 120.3479 118.2749 119.1055 122.6196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 D63 D64 23 23 24 24 7 7 10 10 6 6 10 10 6 6 7 7 5 5 12 12 5 5 8 8 5 5 11 11 5 5 9 9 6 6 13 13 6 6 9 9 5 5 18 18 7 7 19 19 6 6 20 20 8 8 21 21 4 4 11 11 12 12 22 22 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 14 14 14 14 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 9 9 9 9 11 11 11 11 9 9 9 9 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 11 15 11 15 8 12 8 12 9 11 9 11 15 18 15 18 9 13 9 13 16 20 16 20 3 8 3 8 14 19 14 19 3 7 3 7 17 21 17 21 1 14 1 14 4 15 4 15 17 22 17 22 2 16 2 16 1 10 1 10 2 13 2 13 -164.6796 19.5828 -21.8874 162.375 0.0952 -179.8679 -179.8812 0.1557 -0.1784 179.8587 179.8011 -0.1618 179.8968 -0.0038 -0.0774 -179.978 0.0271 -179.9712 179.9946 -0.0036 179.9745 0.0166 0.0152 -179.9427 -179.6187 0.1882 0.3411 -179.852 -0.0776 -179.3863 179.9674 0.6587 179.6752 -0.1297 -0.3268 179.8684 -0.0163 179.9648 179.9858 -0.0331 -179.4732 0.5707 0.429 -179.527 -175.3287 0.5443 3.9836 179.8565 -0.0064 -179.9951 179.9521 -0.0367 -179.9768 0.0256 0.042 -179.9556 -5.012 174.9433 179.2339 -0.8108 179.9879 -0.0145 -0.0234 179.9741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39157 LenC2= 6693 LenP2D= 22188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.97D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00836 0.00864 0.01462 0.01574 0.01603 0.01679 0.01729 0.01785 0.01860 0.01938 0.01994 0.02029 0.02078 0.02085 0.02103 0.02137 0.02180 0.02183 0.02194 0.02209 0.04450 0.14854 0.15996 0.16000 0.16000 0.16007 0.16019 0.16085 0.18374 0.22463 0.23195 0.23858 0.24471 0.24752 0.24962 0.25000 0.25001 0.25008 0.25040 0.25164 0.28209 0.30605 0.31814 0.33330 0.34590 0.34623 0.34706 0.34778 0.34859 0.35092 0.36208 0.38669 0.39661 0.41386 0.42884 0.43702 0.44214 0.45705 0.45952 0.46082 0.47296 0.47407 0.48023 0.49360 0.53372 0.98307 RFO step: Lambda=-3.74169160D-07. 1 2 0.00047215 0.00000044 0.00007021 0.00007021 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.46002 3.44589 2.38287 2.61817 1.92312 1.91946 2.80151 2.69770 2.65584 2.70179 2.65830 2.84624 2.63766 2.84686 2.64956 2.66358 2.06712 2.70638 2.07084 2.68365 2.06905 2.67040 2.06696 2.69937 2.66624 2.06733 2.09885 2.10500 2.07934 1.89656 2.30441 2.08221 1.89136 2.30361 2.08822 1.90158 2.13831 2.24330 1.90292 2.13462 2.24565 2.22431 2.22653 1.83236 2.05901 2.13556 2.08862 2.08290 2.09949 2.10080 2.07588 2.12382 2.08348 2.03971 2.11375 2.12972 2.11811 2.12302 2.04206 2.06855 2.05275 2.16189 2.09357 2.10077 2.08885 2.07722 2.07159 2.13437 3.13912 -0.00064 -0.00379 3.13963 0.00003 -3.14143 3.14145 0.00000 0.00008 3.14154 -3.14137 0.00009 3.14154 -0.00027 -0.00024 3.14114 -0.00012 3.14152 3.14135 -0.00019 -3.14158 -0.00003 0.00017 -3.14147 3.14152 -0.00015 0.00007 3.14159 0.00036 -3.14092 -3.14139 0.00051 -3.14150 0.00016 0.00004 -3.14148 0.00010 3.14159 -3.14144 0.00005 3.14097 -0.00007 -0.00041 -3.14145 -3.14048 -0.00063 0.00080 3.14065 -0.00006 3.14158 3.14158 0.00004 3.14145 0.00001 -0.00004 -3.14147 -0.00070 3.14034 -3.14054 0.00050 -3.14147 -0.00003 0.00007 3.14151 -0.00008 -0.00005 0.00005 -0.00026 -0.00013 -0.00011 0.00000 0.00000 0.00001 -0.00002 0.00006 0.00001 0.00005 0.00004 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00005 0.00001 0.00011 0.00007 0.00002 -0.00004 -0.00003 0.00007 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00004 0.00000 -0.00004 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00004 0.00000 -0.00004 -0.00004 -0.00001 0.00005 0.00003 0.00006 -0.00008 0.00002 -0.00002 -0.00001 0.00002 0.00005 -0.00007 0.00004 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 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 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00032 -0.00032 -0.00020 0.00022 0.00007 0.00008 -0.00004 0.00007 -0.00009 0.00007 -0.00006 0.00014 -0.00010 0.00005 -0.00008 0.00006 0.00001 0.00006 0.00001 -0.00001 0.00000 0.00009 0.00000 0.00004 -0.00006 0.00000 -0.00037 -0.00041 -0.00062 0.00004 -0.00005 0.00001 -0.00004 -0.00008 0.00011 0.00001 0.00001 -0.00002 0.00008 -0.00011 0.00003 0.00001 0.00007 -0.00009 0.00000 -0.00008 0.00008 0.00001 -0.00002 0.00000 -0.00004 -0.00002 0.00006 0.00002 -0.00003 0.00001 -0.00014 0.00016 -0.00002 -0.00010 0.00011 -0.00001 -0.00002 -0.00003 0.00004 -0.00002 -0.00001 0.00003 0.00073 -0.00023 0.00025 -0.00071 -0.00001 -0.00007 0.00016 0.00010 -0.00004 -0.00011 -0.00018 -0.00025 -0.00012 0.00007 0.00007 0.00025 0.00006 0.00008 0.00011 0.00013 -0.00005 -0.00001 -0.00011 -0.00007 -0.00005 0.00007 0.00003 0.00015 0.00011 -0.00013 0.00003 -0.00021 0.00004 -0.00008 0.00001 -0.00011 -0.00007 -0.00003 -0.00005 0.00000 0.00038 0.00025 0.00021 0.00008 -0.00072 0.00020 -0.00047 0.00044 0.00004 0.00001 0.00000 -0.00003 0.00010 0.00000 0.00005 -0.00004 0.00040 0.00052 -0.00051 -0.00039 -0.00008 0.00002 -0.00005 0.00005 -0.00020 -0.00013 0.00006 -0.00062 -0.00029 -0.00026 0.00003 -0.00008 0.00006 -0.00012 0.00014 0.00002 0.00014 0.00015 0.00003 0.00006 0.00004 -0.00006 -0.00001 -0.00001 0.00002 0.00006 0.00004 0.00010 0.00018 0.00004 -0.00023 -0.00020 0.00043 -0.00005 0.00004 0.00001 0.00009 0.00008 -0.00017 0.00006 -0.00004 -0.00002 -0.00005 0.00007 -0.00003 0.00001 0.00004 -0.00005 0.00021 0.00008 -0.00029 -0.00010 0.00020 -0.00010 0.00008 0.00007 -0.00015 0.00022 0.00011 -0.00032 -0.00008 -0.00023 0.00031 0.00023 0.00016 -0.00039 0.00016 -0.00010 -0.00006 0.00008 0.00027 -0.00036 0.00160 0.00061 0.00233 0.00134 -0.00004 -0.00008 -0.00005 -0.00009 -0.00002 0.00015 -0.00002 0.00015 0.00009 0.00016 0.00008 0.00016 0.00009 0.00002 0.00013 0.00006 -0.00001 0.00000 -0.00005 -0.00004 0.00016 0.00007 -0.00002 -0.00011 -0.00038 -0.00042 -0.00017 -0.00021 -0.00019 -0.00010 -0.00012 -0.00003 -0.00002 0.00005 -0.00011 -0.00004 0.00024 -0.00009 0.00017 -0.00016 -0.00059 0.00036 -0.00055 0.00039 0.00002 -0.00001 0.00001 -0.00002 0.00007 -0.00001 0.00000 -0.00009 0.00049 0.00082 -0.00045 -0.00013 -0.00007 0.00002 -0.00004 0.00004 -0.00052 -0.00044 -0.00015 -0.00041 -0.00022 -0.00018 -0.00002 -0.00001 -0.00003 -0.00005 0.00008 0.00016 0.00004 0.00019 -0.00005 0.00012 0.00005 0.00000 -0.00001 -0.00003 0.00002 0.00015 0.00004 0.00014 0.00012 0.00004 -0.00013 -0.00014 0.00027 -0.00002 0.00000 0.00002 0.00005 0.00000 -0.00005 0.00007 -0.00003 -0.00004 0.00004 -0.00003 0.00000 0.00002 0.00011 -0.00014 0.00021 0.00000 -0.00021 -0.00009 0.00019 -0.00010 0.00003 0.00005 -0.00009 0.00024 0.00007 -0.00031 -0.00022 -0.00007 0.00029 0.00013 0.00027 -0.00040 0.00014 -0.00013 -0.00001 0.00006 0.00026 -0.00032 0.00232 0.00038 0.00257 0.00063 -0.00006 -0.00015 0.00011 0.00001 -0.00006 0.00004 -0.00020 -0.00010 -0.00003 0.00023 0.00015 0.00041 0.00015 0.00010 0.00023 0.00019 -0.00005 -0.00001 -0.00016 -0.00011 0.00012 0.00015 0.00000 0.00003 -0.00027 -0.00055 -0.00014 -0.00042 -0.00015 -0.00019 -0.00010 -0.00013 -0.00010 0.00002 -0.00016 -0.00004 0.00062 0.00016 0.00037 -0.00008 -0.00130 0.00055 -0.00102 0.00083 0.00005 0.00000 0.00001 -0.00005 0.00017 -0.00001 0.00005 -0.00013 0.00089 0.00134 -0.00097 -0.00052 -0.00014 0.00004 -0.00009 0.00009 3.45950 3.44545 2.38273 2.61776 1.92290 1.91928 2.80149 2.69769 2.65581 2.70175 2.65838 2.84640 2.63769 2.84705 2.64951 2.66369 2.06717 2.70638 2.07083 2.68363 2.06907 2.67055 2.06700 2.69951 2.66637 2.06737 2.09871 2.10486 2.07961 1.89654 2.30441 2.08224 1.89141 2.30361 2.08816 1.90165 2.13828 2.24326 1.90295 2.13459 2.24565 2.22433 2.22664 1.83222 2.05921 2.13556 2.08841 2.08281 2.09967 2.10070 2.07591 2.12388 2.08339 2.03995 2.11383 2.12941 2.11788 2.12296 2.04235 2.06868 2.05301 2.16149 2.09371 2.10064 2.08883 2.07729 2.07185 2.13405 3.14144 -0.00027 -0.00121 3.14026 -0.00003 -3.14158 3.14156 0.00001 0.00002 3.14158 -3.14157 -0.00001 3.14151 -0.00004 -0.00008 3.14155 0.00003 -3.14156 3.14159 -0.00001 3.14156 -0.00004 0.00001 -3.14158 -3.14155 0.00000 0.00007 -3.14156 0.00009 -3.14147 -3.14154 0.00009 3.14153 -0.00002 -0.00006 3.14158 0.00000 -3.14158 3.14159 0.00001 3.14159 0.00010 -0.00004 -3.14153 3.14141 -0.00007 -0.00022 3.14149 -0.00001 3.14158 3.14159 -0.00001 -3.14157 0.00000 0.00001 3.14158 0.00019 -3.14150 -3.14151 -0.00002 3.14157 0.00000 -0.00002 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000261 0.000038 0.003890 0.000472 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.194418e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 16 16 15 17 9 14 23 24 6 7 10 8 12 9 11 9 13 15 18 14 19 16 20 17 21 15 17 22 1.831 1.8235 1.261 1.3855 1.0177 1.0157 1.4825 1.4276 1.4054 1.4297 1.4067 1.5062 1.3958 1.5065 1.4021 1.4095 1.0939 1.4322 1.0958 1.4201 1.0949 1.4131 1.0938 1.4284 1.4109 1.094 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 14 14 23 6 6 7 5 5 8 5 5 9 6 6 9 3 3 7 5 5 15 7 7 14 6 6 16 8 8 17 4 4 11 1 1 10 12 12 17 2 2 13 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 23 24 24 7 10 10 8 12 12 9 11 11 9 13 13 7 8 8 15 18 18 14 19 19 16 20 20 17 21 21 11 15 15 10 14 14 17 22 22 13 16 16 120.255 120.6077 119.1373 108.665 132.0329 119.302 108.3672 131.9869 119.6459 108.9524 122.516 128.5316 109.0291 122.3047 128.6662 127.4433 127.5705 104.9862 117.9723 122.3584 119.6692 119.3412 120.2918 120.3671 118.939 121.6862 119.3748 116.8671 121.1092 122.0237 121.3585 121.6402 117.0012 118.519 117.6137 123.8673 119.9526 120.3654 119.682 119.0162 118.6931 122.2907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001 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 D61 D62 D63 23 23 24 24 7 7 10 10 6 6 10 10 6 6 7 7 5 5 12 12 5 5 8 8 5 5 11 11 5 5 9 9 6 6 13 13 6 6 9 9 5 5 18 18 7 7 19 19 6 6 20 20 8 8 21 21 4 4 11 11 12 12 22 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 14 14 14 14 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 9 9 9 9 11 11 11 11 9 9 9 9 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 11 15 11 15 8 12 8 12 9 11 9 11 15 18 15 18 9 13 9 13 16 20 16 20 3 8 3 8 14 19 14 19 3 7 3 7 17 21 17 21 1 14 1 14 4 15 4 15 17 22 17 22 2 16 2 16 1 10 1 10 2 13 2 179.8584 -0.0369 -0.217 179.8877 0.0015 -179.9906 179.9918 -0.0002 0.0045 179.9969 -179.9872 0.0051 179.997 -0.0155 -0.0135 179.974 -0.0069 -180.0043 179.9863 -0.0111 180.001 -0.0017 0.0097 -179.993 -180.0042 -0.0085 0.004 -180.0002 0.0206 -179.9615 -179.9886 0.0293 180.0051 0.0094 0.0023 180.0066 0.0057 -180.0002 180.0088 0.003 179.9644 -0.0038 -0.0235 -179.9916 180.064 -0.036 0.0461 179.946 -0.0034 179.9995 179.9992 0.0021 -180.0083 0.0008 -0.0023 180.0068 -0.0401 -180.0717 -179.9398 0.0287 180.0071 -0.002 0.0042 -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|-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 0 257.0511999999999 AuxInfo=1/0/N:16,12,13,10,11,17,6,5,8,7,15,14,9,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24ClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s5;s7;s6;s8;s4s11;s1s10s14;s12;s2s13s16;s10;s11;s12;s13;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.730308 0.000000 6.888881 5.730002 0.000000 3.019180 9.974409 5.485288 0.000000 3.962145 5.937253 3.560194 4.211506 0.000000 5.283464 4.487946 3.560170 5.658173 1.473234 0.000000 4.483212 6.337187 2.439480 3.679314 1.431498 2.359907 0.000000 6.315886 3.959397 2.437336 6.055061 2.358338 1.431565 2.386707 0.000000 5.977031 5.298986 1.201390 5.041036 2.399349 2.396114 1.515384 1.504447 0.000000 2.683689 7.054677 4.813515 3.750679 1.382136 2.600754 2.438343 3.715769 3.709873 0.000000 4.034210 7.692152 3.106649 2.442409 2.453404 3.669658 1.370884 3.733280 2.604003 2.855651 0.000000 5.870097 4.004831 4.818997 6.780179 2.599861 1.384949 3.718690 2.446237 3.709970 3.290325 4.981330 0.000000 7.630697 2.694658 3.120707 7.421229 3.672462 2.452136 3.744012 1.379373 2.605331 4.982123 5.064111 2.855761 0.000000 2.711208 8.617139 4.515165 1.400001 2.813835 4.263968 2.407198 4.734727 3.868337 2.468766 1.432094 5.387800 6.111709 0.000000 1.721587 8.308881 5.172982 2.456394 2.390538 3.821288 2.761665 4.692846 4.258753 1.406062 2.445614 4.670912 6.043309 1.409568 0.000000 7.278494 2.690073 5.196113 8.040182 3.829948 2.402032 4.709600 2.785995 4.272222 4.676690 6.053315 1.409804 2.458444 6.643348 6.036542 0.000000 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2.159614 5.107591 7.868660 2.496631 4.340354 0.000000 2.610104 10.672852 6.423593 1.010342 4.788449 6.260356 4.478575 6.811727 5.905416 4.067198 3.339339 7.271080 8.189237 2.081133 2.668787 8.592462 8.968454 4.773268 3.667159 7.203562 8.773846 9.436733 0.000000 3.989926 10.306846 5.393915 1.008864 4.773548 6.158088 3.975305 6.349420 5.162877 4.529646 2.619517 7.372282 7.677006 2.069428 3.330403 8.559488 8.670672 5.472362 2.447600 7.552297 8.073588 9.518009 1.689554 0.000000 0.9768429 0.1819210 0.1533797 -9.97704 -9.97186 -9.96911 -9.93176 -9.92985 -9.92895 -9.92879 -9.92707 -9.92576 -9.92492 -9.92327 -9.92145 -9.20753 -9.19261 -7.03262 -7.01936 -7.01909 -7.01788 -7.00453 -7.00388 -0.99576 -0.87860 -0.84205 -0.82924 -0.81406 -0.77447 -0.72643 -0.71034 -0.69611 -0.65519 -0.62042 -0.58756 -0.56462 -0.54320 -0.52615 -0.49577 -0.48158 -0.47131 -0.44557 -0.43351 -0.42465 -0.41539 -0.41202 -0.40635 -0.40367 -0.38766 -0.37899 -0.37066 -0.36215 -0.35291 -0.33447 -0.32813 -0.32370 -0.31404 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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 -100.72633 -100.71135 -18.77044 -14.02717 -9.99798 -9.97704 -9.97186 -9.96911 -9.93176 -9.92985 -9.92895 -9.92879 -9.92707 -9.92576 -9.92492 -9.92327 -9.92145 -9.20753 -9.19261 -7.03262 -7.01936 -7.01909 -7.01788 -7.00453 -7.00388 -0.99576 -0.87860 -0.84205 -0.82924 -0.81406 -0.77447 -0.72643 -0.71034 -0.69611 -0.65519 -0.62042 -0.58756 -0.56462 -0.54320 -0.52615 -0.49577 -0.48158 -0.47131 -0.44557 -0.43351 -0.42465 -0.41539 -0.41202 -0.40635 -0.40367 -0.38766 -0.37899 -0.37066 -0.36215 -0.35291 -0.33447 -0.32813 -0.32370 -0.31404 -0.29243 -0.28742 -0.27767 -0.25389 -0.24163 -0.23308 -0.21658 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74381 1.22405 0.97440 1.00970 1.08657 0.92745 1.79296 1.79367 1.80241 0.22753 0.22755 0.22757 0.80516 0.81341 0.91696 0.72131 0.74461 0.96163 0.74381 1.22405 0.97437 1.00980 1.08783 0.92370 1.78327 1.80349 1.80228 0.22826 0.22683 0.22761 0.68280 0.93771 0.91486 0.52555 0.94512 0.96276 1.13244 0.85920 0.97590 0.83718 1.34452 1.10450 0.95734 0.38353 0.18374 0.33126 1.15912 0.83125 0.82259 0.77244 0.95191 0.98696 1.19914 0.18003 0.18524 0.55180 1.17426 0.81375 0.74987 0.42830 0.91511 0.92254 0.80191 -0.12037 -0.24575 0.22013 1.17432 0.81371 0.75552 0.43207 0.91695 0.93453 0.76986 -0.11497 -0.18797 0.21401 1.17431 0.81369 0.74975 0.46314 0.92679 0.91397 0.78675 -0.03448 -0.24897 0.23182 1.17430 0.81369 0.75106 0.45939 0.93019 0.90945 0.78911 -0.07732 -0.21027 0.23493 1.17453 0.81361 0.79235 0.30406 0.93305 0.88825 0.69097 0.43057 0.10756 0.16246 1.17430 0.81396 0.74700 0.53963 0.90693 0.95808 0.77977 0.05791 0.19892 0.22287 1.17428 0.81397 0.74481 0.59566 0.92363 0.94238 0.78305 0.18275 0.21245 0.22990 1.17431 0.81402 0.74948 0.54481 0.91958 0.95053 0.77132 0.07192 0.15697 0.23696 1.17433 0.81392 0.75032 0.57426 0.93566 0.94487 0.75419 0.07170 0.18132 0.19969 1.17438 0.81399 0.76439 0.29136 0.85139 0.92137 0.80171 -0.04856 -0.31897 0.17726 1.17428 0.81393 0.73946 0.67186 0.86937 0.86358 0.88517 0.12261 -0.00690 0.27206 1.17437 0.81404 0.75466 0.50946 0.93133 0.92776 0.76219 0.04930 0.06062 0.22179 1.17436 0.81397 0.75296 0.60434 0.79575 0.96253 0.84279 -0.05718 0.01300 0.25658 0.51399 0.21974 0.51325 0.20827 0.51813 0.22860 0.50976 0.19363 0.51290 0.22976 0.49718 0.19806 0.50187 0.19273 -3.4551 1.8240 -0.8144 3.9910 -98.9710 -109.2069 -114.5318 11.4695 4.3867 0.9559 8.5989 -1.6370 -6.9619 11.4695 4.3867 0.9559 -150.7579 -6.8452 -3.1493 -10.3513 -55.4461 -23.0215 -1.0389 -19.6484 -1.9456 -4.9188 -6228.5148 -1430.7254 -123.3425 303.5136 129.3361 230.1058 4.2790 19.5587 3.4101 -1222.1300 -1181.3294 -262.3173 24.7531 11.3895 34.8168 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.0511999999999 AuxInfo=1/0/N:16,12,13,10,11,17,6,5,8,7,15,14,9,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24ClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s5;s7;s6;s8;s4s11;s1s10s14;s12;s2s13s16;s10;s11;s12;s13;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.023797 0.000000 7.034021 5.848080 0.000000 3.036382 10.150864 5.532904 0.000000 4.096737 6.084603 3.607887 4.250562 0.000000 5.431229 4.628552 3.611546 5.706558 1.482493 0.000000 4.596114 6.468901 2.483530 3.715947 1.427560 2.364386 0.000000 6.452639 4.085116 2.485175 6.096544 2.361711 1.429728 2.389882 0.000000 6.084560 5.418107 1.260963 5.066355 2.388122 2.391271 1.506166 1.506492 0.000000 2.793476 7.237156 4.872977 3.764282 1.405410 2.638754 2.444777 3.744818 3.715752 0.000000 4.119496 7.844681 3.143610 2.456775 2.475541 3.701195 1.395787 3.759565 2.614571 2.866083 0.000000 6.054497 4.120890 4.880752 6.861414 2.639466 1.406712 3.747999 2.452062 3.721896 3.364531 5.040374 0.000000 7.798595 2.796744 3.152786 7.481668 3.704173 2.480437 3.766255 1.402085 2.621970 5.043113 5.105890 2.875091 0.000000 2.795969 8.801749 4.558161 1.385475 2.865267 4.322809 2.440969 4.779010 3.886493 2.504233 1.432155 5.482205 6.176387 0.000000 1.830966 8.482441 5.212869 2.456905 2.412503 3.855122 2.765198 4.714368 4.255466 1.409504 2.439080 4.744305 6.092987 1.428446 0.000000 7.472477 2.790385 5.251867 8.124959 3.875408 2.434934 4.743035 2.801080 4.290784 4.758690 6.114714 1.420128 2.473417 6.739488 6.115313 0.000000 8.212147 1.823484 4.538735 8.371028 4.263314 2.805266 4.730408 2.398652 3.850993 5.421502 6.122086 2.451173 1.413116 7.009584 6.658976 1.410914 0.000000 2.900849 7.333973 5.796618 4.626697 2.194846 2.988734 3.455112 4.311269 4.582851 1.093873 3.959432 3.245378 5.468721 3.480059 2.170170 4.660336 5.573976 0.000000 4.994873 8.308775 2.963226 2.717539 3.463898 4.526447 2.166129 4.283852 2.896100 3.961733 1.095839 5.914128 5.515559 2.199710 3.444135 6.866256 6.682252 5.055212 0.000000 5.663062 4.967605 5.796625 6.955345 2.978423 2.189901 4.302638 3.458072 4.580841 3.232850 5.453304 1.094895 3.969785 5.620505 4.638709 2.177377 3.438300 2.762414 6.428675 0.000000 8.617331 2.953962 2.991464 7.973919 4.537224 3.472838 4.303311 2.178743 2.918309 5.923514 5.529990 3.968853 1.093786 6.743428 6.851778 3.469845 2.198291 6.447774 5.738959 5.063570 0.000000 8.123279 2.901667 6.337936 9.044287 4.805456 3.431226 5.779843 3.894822 5.384074 5.520382 7.132238 2.187301 3.454257 7.662522 6.915689 1.093983 2.171666 5.237478 7.922211 2.510239 4.362257 0.000000 2.565142 10.864191 6.499505 1.017671 4.833494 6.315273 4.530256 6.866574 5.949716 4.074889 3.377364 7.355361 8.265828 2.091891 2.668937 8.683833 9.059074 4.759354 3.730987 7.306994 8.828983 9.540361 0.000000 4.045846 10.515321 5.461056 1.015732 4.857306 6.249817 4.053934 6.430241 5.225500 4.592222 2.670793 7.496716 7.771465 2.093872 3.376759 8.684733 8.783821 5.526643 2.501620 7.701838 8.136636 9.655506 1.753274 0.000000 0.9663593 0.1741201 0.1475367 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= 186 186 186 187 188 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39157 LenC2= 6659 LenP2D= 22024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.99D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 185 185 185 185 186 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1548.39694410926 -1548.41069789259 -0.013753783337 -1548.61403643960 -0.203338547004 -1548.58185131926 0.032185120341 -1548.68923808145 -0.107386762188 -1548.69372091234 -0.004482830898 -1548.69447084383 -0.000749931481 -1548.69465664442 -0.000185800598 -1548.69466982624 -0.000013181814 -1548.69469620489 -0.000026378650 -1548.69469574199 0.000000462896 -1548.69469630462 -0.000000562626 -1548.69469657688 -0.000000272265 -1548.69469662260 -0.000000045721 -1548.69469662446 -0.000000001861 -1548.69469662471 -0.000000000247 -1548.69469662471 0.000000000004 -1548.69469662472 -0.000000000013 -1548.69469662 18 1.544036023117e+03 -6.195548615623e+03 1.830203109254e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216248. IVT= 140998 IEndB= 140998 NGot= 402653184 MDV= 200497137 LenX= 200497137 LenY= 200456696 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.35933218e+00 7.17617733e-01 -3.20399447e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.037583397 0.030917242 -0.000081631 0.047467804 -0.003815282 -0.000183830 0.009897868 -0.088452509 -0.000226636 0.004903635 0.003922064 -0.008138527 0.009915339 -0.013048581 0.000188631 -0.009076479 -0.013696960 0.000086280 0.019697915 0.008238213 -0.000688281 -0.012079820 0.007241254 0.000135019 -0.013685682 0.083383309 0.000044010 -0.001808318 0.005540471 -0.000499934 -0.015040332 0.000698665 -0.000192342 0.002727550 0.008769626 -0.000005705 0.008120228 -0.003778925 -0.000024138 -0.007605386 -0.016694075 0.005559541 0.027453643 -0.016955057 0.000068005 -0.003036126 0.013205223 -0.000003597 -0.023590208 -0.006393803 0.000093987 -0.000937244 0.002790989 -0.000179664 -0.001183924 -0.003536649 0.000292143 -0.001017946 0.004566593 -0.000016271 0.000540805 -0.001427437 -0.000013440 0.002183277 0.000469411 -0.000007398 -0.006447173 0.009239098 0.002166664 0.000183972 -0.011182877 0.001627112 0.088452509 0.018228300 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1548.71346610815 -1548.71348730544 -0.000021197287 -1548.71347711158 0.000010193851 -1548.71349043897 -0.000013327388 -1548.71349098090 -0.000000541927 -1548.71349100931 -0.000000028410 -1548.71349102239 -0.000000013077 -1548.71349102248 -0.000000000095 -1548.71349102251 -0.000000000025 -1548.71349102250 0.000000000012 -1548.71349102 10 1.543076645225e+03 -6.154220440468e+03 1.810113936490e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216248. IVT= 140998 IEndB= 140998 NGot= 402653184 MDV= 200497137 LenX= 200497137 LenY= 200456696 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 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0.38515 0.85246 -0.23279 -0.01861 0.33774 0.42983 -0.25907 0.16633 -0.35396 0.43959 -0.24628 0.25409 0.00414 0.18022 0.20213 0.58737 0.19856 -0.00027 0.00000 -0.00980 0.01224 -0.02510 0.04187 -0.07864 0.02834 -0.02082 -0.03176 -0.04810 0.01028 -0.01780 0.01030 -0.02492 0.00427 0.00955 0.00618 0.00460 -0.00716 0.00211 -0.01611 0.01653 -0.01560 0.00551 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74383 1.22402 0.97470 1.01012 1.08706 0.93265 1.79126 1.79364 1.80258 0.22814 0.22802 0.22787 0.77743 0.80698 0.91531 0.74169 0.79040 0.98065 0.74383 1.22402 0.97469 1.01015 1.08933 0.92687 1.78182 1.80320 1.80247 0.22893 0.22720 0.22788 0.65696 0.92985 0.91375 0.56630 0.96360 0.97989 1.13255 0.85911 0.98001 0.86300 1.34411 1.06434 0.95020 0.40156 0.21039 0.34496 1.15902 0.83141 0.81192 0.75509 0.95511 0.98877 1.21395 0.18734 0.23134 0.55125 1.17428 0.81378 0.74763 0.45015 0.90496 0.91680 0.80602 -0.11621 -0.24504 0.22534 1.17434 0.81374 0.75449 0.45070 0.91023 0.92989 0.76609 -0.12866 -0.18419 0.21436 1.17432 0.81373 0.74932 0.47209 0.91941 0.91307 0.78693 -0.04684 -0.26117 0.23200 1.17432 0.81373 0.74962 0.47779 0.92009 0.90556 0.79172 -0.06715 -0.20991 0.23861 1.17461 0.81364 0.78999 0.34766 0.92517 0.87120 0.67876 0.44042 0.09352 0.17768 1.17433 0.81399 0.74806 0.55045 0.89773 0.95698 0.77432 0.07901 0.19776 0.22491 1.17429 0.81401 0.74389 0.60081 0.91109 0.93911 0.78545 0.20154 0.21175 0.23402 1.17435 0.81404 0.74943 0.55533 0.90886 0.94402 0.76828 0.07018 0.15981 0.24085 1.17436 0.81394 0.75186 0.58124 0.92229 0.94909 0.74838 0.07489 0.17729 0.20105 1.17439 0.81403 0.76545 0.28536 0.85688 0.91575 0.79633 -0.05835 -0.39895 0.17938 1.17443 0.81393 0.73633 0.72553 0.83463 0.83155 0.87811 0.13338 -0.02674 0.27162 1.17441 0.81407 0.75651 0.52128 0.92560 0.92357 0.75470 0.04435 0.05950 0.22604 1.17449 0.81398 0.74879 0.64505 0.75180 0.94936 0.83245 -0.04262 -0.02575 0.25586 0.51119 0.22153 0.51021 0.21181 0.51451 0.23449 0.50766 0.19168 0.51100 0.23123 0.48680 0.18902 0.49299 0.18529 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl O N C C C C C C C C C C C C C H H H H H H H -0.056362 -0.050713 -0.150217 -0.685195 0.322289 0.299010 0.247145 0.205613 -0.312651 -0.417554 -0.615953 -0.385139 -0.394397 0.669731 -0.372761 -0.200018 -0.103425 0.267285 0.277982 0.250994 0.300659 0.257773 0.324185 0.321719 0.00000 -1.61140155e+00 7.00459614e-01 2.76368698e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0958 1.7804 0.0001 4.4660 -99.7027 -109.7696 -115.2664 13.7536 -0.0059 0.0060 8.5435 -1.5234 -7.0202 13.7536 -0.0059 0.0060 -178.8458 -5.5206 -0.0465 -10.9904 -64.1768 0.0336 -2.0455 -19.7947 -0.0323 -0.0216 -6517.1678 -1453.0182 -123.8618 367.2286 0.0689 258.9636 0.0759 0.4048 0.0501 -1265.7860 -1235.6886 -267.3306 0.1124 0.1369 40.8634 0 -1548.713491 8.726E-9 6.835E-5 6.3519178,-1.1325924,-5.2193254,10.2255,-0.0044157,0.0044302 C01 [X(C13H7Cl2N1O1)] -1.6114015 0.7004596 0.0000276 @ 0.000064347 -0.000050429 -0.000009955 -0.000054731 0.000000351 -0.000004327 0.000001766 -0.000048257 0.000002847 0.000045229 0.000006102 -0.000062521 0.000000538 0.000005460 -0.000005382 -0.000046771 -0.000068066 0.000010269 0.000049132 0.000060993 -0.000009790 0.000024572 0.000062710 -0.000001498 -0.000014229 -0.000024379 -0.000014940 0.000050361 -0.000085388 0.000004072 -0.000048457 -0.000069648 -0.000047376 0.000058427 0.000035644 -0.000010885 -0.000110835 0.000013088 0.000008134 -0.000171265 -0.000167507 0.000165797 -0.000163794 0.000227180 -0.000010553 -0.000111573 0.000028565 0.000003264 0.000212419 -0.000035600 0.000005713 -0.000016285 0.000020145 -0.000006754 -0.000016290 0.000004796 -0.000010459 0.000008653 0.000016949 -0.000001137 0.000026608 0.000000999 -0.000000629 0.000001594 0.000020036 -0.000000525 0.000136895 -0.000050113 -0.000025893 0.000073686 0.000096368 0.000022529 257.0511999999999 AuxInfo=1/0/N:16,12,13,10,11,17,6,5,8,7,15,14,9,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24ClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s5;s7;s6;s8;s4s11;s1s10s14;s12;s2s13s16;s10;s11;s12;s13;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000259236 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C13H7Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 257.0511999999999 0 1 AuxInfo=1/0/N:16,12,13,10,11,17,6,5,8,7,15,14,9,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24ClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s5;s7;s6;s8;s4s11;s1s10s14;s12;s2s13s16;s10;s11;s12;s13;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22061.inp" -scrdir="/scratch/" chk=000259236-Freq.chk nprocshared=4 mem=3GB #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 000259236 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000278 0.000080 0.004036 0.000810 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.915972e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1252.3163741197 200 460 200 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.0511999999999 AuxInfo=1/0/N:16,12,13,10,11,17,6,5,8,7,15,14,9,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24ClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s5;s7;s6;s8;s4s11;s1s10s14;s12;s2s13s16;s10;s11;s12;s13;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.023797 0.000000 7.034022 5.848080 0.000000 3.036381 10.150864 5.532905 0.000000 4.096738 6.084603 3.607887 4.250562 0.000000 5.431229 4.628552 3.611547 5.706558 1.482492 0.000000 4.596114 6.468900 2.483530 3.715948 1.427560 2.364386 0.000000 6.452639 4.085116 2.485175 6.096544 2.361711 1.429728 2.389881 0.000000 6.084560 5.418106 1.260963 5.066355 2.388121 2.391271 1.506166 1.506492 0.000000 2.793476 7.237156 4.872977 3.764282 1.405411 2.638754 2.444777 3.744818 3.715752 0.000000 4.119496 7.844681 3.143610 2.456776 2.475541 3.701195 1.395787 3.759565 2.614570 2.866083 0.000000 6.054497 4.120890 4.880752 6.861413 2.639465 1.406711 3.747998 2.452062 3.721895 3.364531 5.040373 0.000000 7.798595 2.796744 3.152785 7.481669 3.704173 2.480438 3.766255 1.402086 2.621970 5.043114 5.105890 2.875092 0.000000 2.795969 8.801749 4.558162 1.385475 2.865267 4.322809 2.440970 4.779010 3.886494 2.504233 1.432156 5.482205 6.176388 0.000000 1.830966 8.482441 5.212870 2.456906 2.412503 3.855122 2.765199 4.714368 4.255466 1.409504 2.439080 4.744304 6.092988 1.428446 0.000000 7.472477 2.790385 5.251867 8.124960 3.875408 2.434934 4.743035 2.801080 4.290784 4.758691 6.114714 1.420129 2.473417 6.739488 6.115314 0.000000 8.212148 1.823484 4.538736 8.371029 4.263314 2.805266 4.730408 2.398653 3.850993 5.421503 6.122086 2.451173 1.413116 7.009584 6.658977 1.410913 0.000000 2.900849 7.333973 5.796618 4.626697 2.194846 2.988733 3.455112 4.311268 4.582850 1.093873 3.959432 3.245378 5.468722 3.480058 2.170169 4.660336 5.573976 0.000000 4.994873 8.308775 2.963226 2.717539 3.463898 4.526447 2.166129 4.283852 2.896100 3.961733 1.095839 5.914127 5.515559 2.199710 3.444134 6.866256 6.682253 5.055211 0.000000 5.663062 4.967605 5.796625 6.955345 2.978423 2.189901 4.302637 3.458071 4.580841 3.232851 5.453304 1.094895 3.969785 5.620506 4.638709 2.177377 3.438299 2.762414 6.428675 0.000000 8.617331 2.953962 2.991464 7.973919 4.537223 3.472838 4.303311 2.178744 2.918309 5.923514 5.529990 3.968853 1.093786 6.743428 6.851778 3.469845 2.198292 6.447774 5.738959 5.063570 0.000000 8.123279 2.901667 6.337935 9.044287 4.805456 3.431226 5.779843 3.894821 5.384074 5.520382 7.132238 2.187302 3.454257 7.662522 6.915689 1.093983 2.171665 5.237478 7.922210 2.510238 4.362257 0.000000 2.565142 10.864190 6.499506 1.017670 4.833494 6.315273 4.530256 6.866573 5.949715 4.074889 3.377364 7.355360 8.265828 2.091890 2.668937 8.683833 9.059074 4.759354 3.730986 7.306994 8.828983 9.540360 0.000000 4.045846 10.515321 5.461056 1.015732 4.857306 6.249817 4.053935 6.430241 5.225500 4.592222 2.670793 7.496716 7.771465 2.093872 3.376760 8.684733 8.783822 5.526643 2.501620 7.701838 8.136636 9.655506 1.753275 0.000000 C13H7Cl2NO 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 0 257.0511999999999 AuxInfo=1/0/N:16,12,13,10,11,17,6,5,8,7,15,14,9,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24ClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s5;s7;s6;s8;s4s11;s1s10s14;s12;s2s13s16;s10;s11;s12;s13;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9663594 0.1741201 0.1475367 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= 7750 NPrTT= 39157 LenC2= 6659 LenP2D= 22024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.99D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 185 185 185 185 186 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1548.44061366849 -1547.72959782735 0.711015841139 -1548.35047919813 -0.620881370784 -1548.68516802425 -0.334688826112 -1548.69096004777 -0.005792023522 -1548.71207693647 -0.021116888700 -1548.71288571369 -0.000808777224 -1548.71331823981 -0.000432526117 -1548.71340758358 -0.000089343766 -1548.71344092885 -0.000033345276 -1548.71345533354 -0.000014404686 -1548.71345622490 -0.000000891365 -1548.71350580938 -0.000049584480 -1548.71350588358 -0.000000074198 -1548.71350570372 0.000000179858 -1548.71350611588 -0.000000412163 -1548.71350612826 -0.000000012372 -1548.71350612928 -0.000000001025 -1548.71350612935 -0.000000000065 -1548.71350612938 -0.000000000030 -1548.71350612936 0.000000000021 -1548.71350613 21 1.543076953904e+03 -6.154221488864e+03 1.810114654710e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216572. IVT= 141322 IEndB= 141322 NGot= 402653184 MDV= 200496813 LenX= 200496813 LenY= 200456372 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206082657. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.19D-14 1.33D-09 XBig12= 1.13D+03 2.32D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.19D-14 1.33D-09 XBig12= 1.61D+02 2.32D+00. 72 vectors produced by pass 2 Test12= 1.19D-14 1.33D-09 XBig12= 1.29D+00 1.70D-01. 72 vectors produced by pass 3 Test12= 1.19D-14 1.33D-09 XBig12= 1.94D-03 6.68D-03. 69 vectors produced by pass 4 Test12= 1.19D-14 1.33D-09 XBig12= 5.08D-07 1.01D-04. 19 vectors produced by pass 5 Test12= 1.19D-14 1.33D-09 XBig12= 7.17D-11 1.59D-06. 2 vectors produced by pass 6 Test12= 1.19D-14 1.33D-09 XBig12= 1.14D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 378 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.363 9.515 181.200 0.036 0.014 61.146 659.251 19.636 445.802 0.066 0.053 90.490 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1328.400S 2018-02-21T07:26:58.000+01:00 -100.72455 -100.70885 -18.77095 -14.03387 -10.00181 -9.98701 -9.98252 -9.97844 -9.94054 -9.93835 -9.93762 -9.93589 -9.93404 -9.93354 -9.93301 -9.93108 -9.93021 -9.20349 -9.18784 -7.02898 -7.01558 -7.01541 -7.01365 -6.99987 -6.99949 -0.96178 -0.87582 -0.83253 -0.81216 -0.79810 -0.76733 -0.72798 -0.70967 -0.69685 -0.65952 -0.62179 -0.59091 -0.56672 -0.54481 -0.52874 -0.50250 -0.48441 -0.47015 -0.44577 -0.43132 -0.42245 -0.41582 -0.41106 -0.40201 -0.40154 -0.38334 -0.37308 -0.36919 -0.35146 -0.35023 -0.33503 -0.32919 -0.31790 -0.30893 -0.29272 -0.28666 -0.27506 -0.25347 -0.24413 -0.23823 -0.21758 -0.19040 -0.12822 -0.07812 -0.05310 -0.03475 -0.02113 -0.01777 0.00185 0.04610 0.08677 0.09264 0.09411 0.09876 0.11338 0.12109 0.12849 0.13690 0.14695 0.15857 0.16975 0.18896 0.19635 0.20697 0.22727 0.23766 0.23938 0.25193 0.26244 0.26789 0.27007 0.28033 0.28125 0.30009 0.30262 0.30812 0.31328 0.32552 0.32692 0.34740 0.35283 0.36132 0.36347 0.36734 0.36932 0.36943 0.37525 0.37723 0.38051 0.39791 0.40583 0.42120 0.43245 0.43285 0.44619 0.44780 0.45943 0.46087 0.48647 0.50116 0.50589 0.51220 0.52319 0.52767 0.54903 0.55392 0.58667 0.59518 0.60637 0.62538 0.63091 0.65544 0.66263 0.68056 0.68645 0.69413 0.70654 0.75673 0.77238 0.77382 0.78053 0.79951 0.80229 0.82053 0.83122 0.86590 0.89092 0.91679 0.92553 0.94399 0.96898 0.98360 1.00049 1.01690 1.01819 1.06472 1.11262 1.12389 1.13887 1.14815 1.15367 1.18955 1.21177 1.22663 1.27365 1.34311 1.35423 1.41245 1.42998 1.69877 5.85706 5.86981 5.89416 5.90204 5.90405 5.90669 8.80361 8.82787 22.20911 22.40984 22.47425 22.55195 22.58128 22.59298 22.61272 22.66506 22.69133 22.70996 22.71791 22.76851 22.79963 31.47132 41.54272 217.70691 217.73429 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl O N C C C C C C C C C C C C C H H H H H H H -0.056306 -0.050662 -0.150240 -0.685191 0.322292 0.299196 0.247250 0.205656 -0.312630 -0.417640 -0.616021 -0.385193 -0.394464 0.669801 -0.372938 -0.200018 -0.103452 0.267283 0.277972 0.250978 0.300662 0.257764 0.324183 0.321717 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 Cl Cl O N C C C C C C C C C C C C C -0.056306 -0.050662 -0.150240 -0.039291 0.322292 0.299196 0.247250 0.205656 -0.312630 -0.150357 -0.338049 -0.134215 -0.093801 0.669801 -0.372938 0.057746 -0.103452 0.00000 1.65104823e+00 -6.01153078e-01 2.84360834e-05 3.35363028e+02 9.51522641e+00 1.81200488e+02 3.59334868e-02 1.40865894e-02 6.11456917e+01 -2.4105 -0.0020 -0.0012 0.0006 2.7211 4.6684 48.5294 75.4195 107.9210 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.5286 75.4154 107.9202 130.1379 153.1946 199.9025 210.6895 252.1439 262.7821 265.0593 310.1340 327.2381 376.2469 413.8231 423.1817 436.0328 439.1547 477.6135 490.3271 500.5943 543.9904 597.6955 612.7989 631.4542 669.1695 704.1551 729.5151 746.7104 756.6303 813.7969 833.8662 875.8604 886.6699 899.9089 928.6323 955.6296 987.2212 1005.8297 1048.5848 1055.7972 1092.8162 1127.9449 1170.8683 1207.3417 1245.0832 1260.4406 1315.3771 1361.3199 1373.0952 1421.9167 1442.3796 1468.3191 1492.3545 1579.6576 1590.4117 1598.3827 1622.4858 1634.2119 1647.4115 3140.1288 3142.5174 3161.2168 3167.6943 3172.5441 3549.0768 3695.4890 9.6857 7.6556 12.5668 6.7620 6.3629 15.1337 4.8884 8.3649 6.6292 8.8405 6.9031 7.0915 4.1896 1.5362 2.0207 3.1748 7.8091 1.1891 4.8415 4.2315 5.9023 6.5556 5.1974 7.5612 8.3220 5.4503 6.6524 6.3958 3.2286 3.2434 1.4366 7.8167 1.5358 1.5119 1.8627 1.4029 3.1901 4.1539 1.8338 1.7111 3.6378 2.0115 2.6690 2.2104 1.2934 1.4483 4.3537 9.3635 3.2111 4.1902 2.8082 7.9998 5.1887 8.4044 8.0792 8.3103 2.2128 3.2145 3.3883 1.0924 1.0901 1.0928 1.0934 1.0957 1.0456 1.1037 0.0134 0.0257 0.0862 0.0675 0.0880 0.3563 0.1279 0.3133 0.2697 0.3659 0.3912 0.4474 0.3494 0.1550 0.2132 0.3556 0.8873 0.1598 0.6858 0.6248 1.0291 1.3798 1.1499 1.7763 2.1956 1.5922 2.0859 2.1011 1.0890 1.2656 0.5886 3.5330 0.7114 0.7214 0.9464 0.7549 1.8318 2.4760 1.1880 1.1238 2.5596 1.5078 2.1558 1.8984 1.1813 1.3557 4.4383 10.2237 3.5670 4.9915 3.4422 10.1618 6.8085 12.3562 12.0403 12.5091 3.4320 5.0580 5.4180 6.3464 6.3424 6.4343 6.4640 6.4976 7.7596 8.8804 0.2532 3.9749 0.3012 0.5106 1.6173 1.3592 0.2581 1.9479 1.4090 3.7018 4.3797 1.7175 5.0710 96.2772 4.8859 13.4969 27.9847 209.0623 0.5290 3.0423 5.3139 8.1038 2.6944 1.0071 7.1347 2.3522 5.1391 70.7119 0.0665 29.8688 36.1077 12.4482 6.4398 7.6855 31.8892 1.6554 46.3609 5.7585 19.1431 4.7594 64.6800 12.8432 97.4897 1.4699 6.5195 16.3821 51.6397 5.9585 23.0988 61.9889 99.8467 187.6995 130.5170 50.9115 15.3912 117.9101 62.3746 168.4381 206.0997 7.5638 6.3883 0.7934 0.3913 5.4880 161.0444 37.7119 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.14 0.00 0.00 0.31 0.00 0.00 -0.10 0.00 0.00 0.27 0.00 0.00 -0.23 0.00 0.00 -0.26 0.00 0.00 -0.14 0.00 0.00 -0.16 0.00 0.00 -0.14 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 -0.29 0.00 0.00 -0.03 0.00 0.00 0.09 0.00 0.00 -0.01 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 0.08 0.00 0.00 -0.38 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 0.34 0.00 0.00 0.35 0.00 0.00 0.24 0.00 0.00 0.00 0.00 0.00 0.29 0.00 0.00 -0.36 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 0.12 0.00 0.00 0.01 0.00 0.00 -0.15 0.00 0.00 -0.18 0.00 0.00 0.11 0.00 0.00 -0.19 0.00 0.00 -0.02 0.00 0.00 -0.18 0.00 0.00 -0.02 0.00 0.00 0.09 0.00 0.00 -0.18 0.00 0.00 -0.30 0.00 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0.09 0.00 0.00 -0.42 0.00 0.00 0.03 0.00 0.00 0.07 0.00 0.00 0.08 0.00 0.00 -0.18 0.00 0.00 0.11 0.00 0.00 0.08 0.00 0.00 0.31 0.00 0.00 -0.57 0.00 0.00 0.30 0.00 0.00 -0.13 0.00 0.00 -0.15 -0.23 -0.15 0.00 0.22 0.28 0.00 -0.46 -0.10 0.00 0.00 0.12 0.00 0.04 0.08 0.00 0.10 -0.10 0.00 -0.03 0.10 0.00 0.06 -0.15 0.00 -0.12 -0.05 0.00 0.02 0.11 0.00 -0.02 0.11 0.00 0.17 -0.14 0.00 0.11 -0.18 0.00 0.00 0.11 0.00 0.00 0.10 0.00 0.15 -0.19 0.00 0.15 -0.18 0.00 0.02 0.11 0.00 0.00 0.11 0.00 0.20 -0.13 0.00 0.08 -0.19 0.00 0.16 -0.20 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 0.00 -0.08 0.00 0.00 0.02 0.00 0.00 0.13 0.00 0.00 0.19 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 -0.21 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 0.00 -0.34 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.12 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.44 0.00 0.00 -0.54 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 -0.21 0.00 0.00 0.37 0.00 0.00 0.08 -0.20 -0.03 0.00 0.08 0.00 0.00 0.46 0.00 0.00 -0.16 0.30 0.00 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