Gaussian 09 GINC-KIMIK2021 CBGUSER 000096854 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 283.06859999999983 0 1 AuxInfo=1/0/N:19,17,18,12,13,15,11,14,7,16,6,10,9,8,2,1,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:27ClClON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;;;s3s4s6;s3s5s7;s1s6;s6;s7;s7;s10;s11;s2s14s15;s12;s13;s17s18;s11;s12;s13;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10938.inp" -scrdir="/scratch/" chk=000096854.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000096854 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R29 1 2 3 3 4 4 5 6 6 6 7 7 7 10 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 10 16 8 9 5 8 9 8 10 11 9 12 13 14 15 20 17 21 18 22 16 23 16 24 19 25 19 26 27 1.7298 1.7211 1.3611 1.3572 1.3824 1.3125 1.3068 1.4339 1.4015 1.4009 1.4427 1.3949 1.3948 1.3949 1.3949 1.0879 1.3948 1.087 1.3948 1.0873 1.3947 1.088 1.3949 1.087 1.3949 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 8 5 4 8 8 10 9 9 12 3 3 4 3 3 5 1 1 6 6 6 15 7 7 17 7 7 18 10 10 16 11 11 16 2 2 14 12 12 19 13 13 19 17 17 18 3 4 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 18 18 18 19 19 19 9 8 9 10 11 11 12 13 13 4 6 6 5 7 7 6 14 14 15 20 20 17 21 21 18 22 22 16 23 23 16 24 24 14 15 15 19 25 25 19 26 26 18 27 27 100.7192 105.8973 105.5944 122.292 118.596 119.1121 120.0388 119.9629 119.9982 113.5771 115.9481 130.4748 114.212 115.6215 130.1665 121.527 118.0404 120.4326 120.4466 121.4771 118.0741 120.0005 122.1295 117.8699 120.0026 121.2533 118.744 120.0071 120.1549 119.838 120.0045 119.2139 120.7815 120.0397 119.9632 119.9971 119.9979 120.0324 119.9697 119.9995 120.0195 119.981 120.0012 119.9963 120.0025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 9 9 8 8 8 5 5 4 4 10 10 11 11 8 8 11 11 8 8 10 10 12 12 13 13 9 9 13 13 9 9 12 12 1 1 6 6 6 6 20 20 7 7 21 21 7 7 22 22 10 10 23 23 11 11 24 24 12 12 25 25 13 13 26 26 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 8 8 9 9 5 8 8 9 9 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 4 6 5 7 9 3 6 3 7 3 4 3 4 1 14 1 14 15 20 15 20 3 5 3 5 17 21 17 21 18 22 18 22 16 23 16 23 16 24 16 24 19 25 19 25 19 26 19 26 2 15 2 15 2 14 2 14 18 27 18 27 17 27 17 27 -0.0075 179.9534 -0.0122 -179.9786 -0.0283 0.0227 -179.9311 0.0259 179.9862 150.0479 -29.9992 -29.9501 150.0028 -0.0005 -179.9921 179.9975 0.0059 179.9957 -0.5597 -0.0024 179.4422 0.0049 -179.955 -179.9545 0.0857 -179.9435 0.0433 0.0158 -179.9973 179.9529 -0.0322 -0.0065 -179.9916 -179.9939 0.0083 -0.002 -179.9998 -0.005 179.878 -179.4682 0.4148 -0.0149 179.9921 179.9977 0.0047 -0.0037 -179.9905 179.9817 -0.005 -179.979 -0.0054 0.0188 179.9923 179.9825 0.0089 0.1013 -179.8722 0.0046 -179.993 179.9977 0.0 0.0046 -179.9977 179.9914 -0.0109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 162 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= 9591 NPrTT= 48626 LenC2= 7965 LenP2D= 25633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.42D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00669 0.01942 0.01963 0.02068 0.02104 0.02119 0.02139 0.02153 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02161 0.02187 0.02306 0.04116 0.04850 0.15031 0.15950 0.15998 0.16000 0.16000 0.16001 0.16010 0.16014 0.17124 0.21990 0.21999 0.22406 0.23523 0.24079 0.24590 0.24686 0.24998 0.25009 0.25027 0.25147 0.27115 0.32772 0.33814 0.34936 0.35049 0.35122 0.35140 0.35164 0.35251 0.35263 0.35267 0.35649 0.39663 0.40968 0.42050 0.42256 0.42543 0.43473 0.45687 0.46117 0.46441 0.46475 0.46482 0.46512 0.46609 0.47615 0.48152 0.52463 0.55172 0.58258 0.61048 RFO step: Lambda=-5.59826081D-08. 1 2 0.00092337 0.00000060 0.00000023 0.00000009 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 R29 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 A44 A45 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 D65 3.41635 3.42941 2.69984 2.67525 2.70926 2.53335 2.53426 2.75816 2.69259 2.69885 2.75408 2.68565 2.68890 2.66408 2.65455 2.06525 2.66418 2.06839 2.66096 2.06842 2.65671 2.06426 2.66317 2.06521 2.67370 2.06953 2.67620 2.06941 2.07001 1.79674 1.86975 1.87109 2.17152 2.06553 2.04613 2.11464 2.07623 2.09232 1.94059 2.03844 2.30416 1.94660 2.09037 2.24622 2.13796 2.02395 2.12128 2.13161 2.06502 2.08656 2.09207 2.08861 2.10251 2.09113 2.07678 2.11527 2.07660 2.09488 2.11171 2.06770 2.10823 2.10726 2.07472 2.08541 2.12305 2.09839 2.08988 2.09491 2.09948 2.08888 2.09483 2.09299 2.09503 2.09517 -0.00001 3.14105 0.00003 -3.14152 0.00003 -0.00001 -3.14096 -0.00003 3.14150 3.13977 -0.00250 -0.00208 3.13884 -0.00015 3.14142 -3.14149 0.00008 -3.14140 0.00010 -0.00004 3.14146 -0.00232 3.13933 3.13922 -0.00232 3.14146 -0.00025 -0.00008 3.14139 -3.14150 0.00005 0.00004 3.14159 3.14149 -0.00003 -0.00008 3.14159 0.00001 -3.14159 -3.14149 0.00009 0.00003 3.14156 -3.14144 0.00009 0.00004 3.14156 -3.14151 0.00001 3.14155 0.00004 -0.00012 3.14156 -3.14151 -0.00001 0.00009 3.14159 0.00005 -3.14158 -3.14148 0.00008 -0.00008 3.14155 3.14159 0.00003 -0.00002 0.00001 0.00004 0.00003 0.00005 -0.00005 -0.00011 0.00004 0.00001 0.00000 0.00004 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00002 -0.00005 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 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 -0.00001 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 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00023 0.00001 0.00011 0.00007 -0.00018 -0.00022 0.00009 -0.00008 -0.00002 0.00007 -0.00005 -0.00006 0.00004 0.00003 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00013 -0.00001 -0.00003 0.00001 -0.00005 0.00004 -0.00001 0.00000 0.00001 0.00008 -0.00008 0.00000 0.00008 -0.00022 0.00013 -0.00003 -0.00003 0.00007 -0.00005 0.00006 -0.00001 -0.00001 0.00009 -0.00008 0.00002 0.00008 -0.00010 -0.00014 0.00006 0.00007 -0.00003 0.00000 0.00002 -0.00001 -0.00010 0.00011 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00008 -0.00018 0.00008 -0.00001 -0.00001 0.00006 0.00018 -0.00004 0.00005 -0.00186 -0.00198 -0.00189 -0.00201 -0.00031 -0.00010 -0.00028 -0.00007 0.00006 0.00004 0.00003 0.00001 0.00051 0.00041 0.00055 0.00045 0.00006 0.00006 0.00002 0.00001 -0.00006 -0.00005 -0.00001 -0.00001 0.00024 0.00022 0.00005 0.00002 0.00004 0.00000 0.00006 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00006 0.00002 0.00008 0.00005 -0.00010 -0.00006 -0.00006 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00013 -0.00010 0.00005 0.00005 0.00010 0.00002 -0.00006 0.00005 0.00004 0.00000 0.00006 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00003 0.00000 -0.00001 0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00007 0.00006 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00001 -0.00005 0.00006 0.00008 -0.00002 -0.00006 0.00001 0.00002 -0.00003 0.00000 0.00004 -0.00004 0.00001 0.00005 -0.00006 0.00009 -0.00006 -0.00003 0.00003 -0.00003 0.00000 0.00004 0.00003 -0.00007 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00008 0.00024 -0.00007 -0.00007 0.00001 -0.00006 -0.00025 0.00004 0.00004 0.00043 0.00064 0.00052 0.00072 0.00017 0.00005 0.00009 -0.00003 -0.00002 -0.00006 0.00006 0.00002 0.00053 0.00053 0.00055 0.00054 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00012 -0.00011 -0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00001 -0.00008 0.00003 -0.00010 0.00001 0.00011 0.00000 0.00007 -0.00004 0.00000 -0.00002 -0.00001 -0.00004 0.00002 0.00005 -0.00001 0.00002 -0.00002 0.00013 0.00006 0.00016 0.00017 -0.00015 -0.00028 0.00014 -0.00004 -0.00002 0.00013 -0.00005 -0.00008 0.00006 0.00003 -0.00001 0.00005 -0.00001 0.00005 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00014 -0.00007 0.00003 0.00000 -0.00005 0.00005 0.00000 -0.00001 0.00001 0.00011 -0.00012 0.00001 0.00007 -0.00026 0.00019 0.00005 -0.00005 0.00000 -0.00004 0.00009 -0.00004 -0.00001 0.00014 -0.00013 0.00004 0.00012 -0.00016 -0.00005 0.00000 0.00005 0.00000 -0.00002 0.00002 0.00003 -0.00007 0.00004 0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00006 0.00001 -0.00008 0.00000 0.00000 -0.00007 0.00000 0.00009 -0.00142 -0.00134 -0.00137 -0.00129 -0.00014 -0.00005 -0.00019 -0.00010 0.00004 -0.00002 0.00009 0.00003 0.00104 0.00094 0.00110 0.00100 0.00008 0.00008 0.00002 0.00002 -0.00006 -0.00007 0.00000 -0.00001 0.00011 0.00011 0.00003 0.00002 -0.00001 -0.00001 0.00005 0.00005 -0.00002 -0.00002 -0.00001 -0.00001 -0.00004 0.00001 -0.00003 0.00002 -0.00003 0.00005 -0.00002 0.00006 0.00002 -0.00006 0.00001 -0.00007 -0.00002 -0.00004 -0.00002 -0.00004 0.00004 0.00006 0.00000 0.00002 3.41633 3.42954 2.69990 2.67540 2.70943 2.53320 2.53398 2.75829 2.69255 2.69883 2.75422 2.68559 2.68882 2.66414 2.65458 2.06523 2.66423 2.06838 2.66101 2.06843 2.65668 2.06425 2.66317 2.06521 2.67371 2.06954 2.67621 2.06940 2.07002 1.79661 1.86968 1.87112 2.17153 2.06548 2.04618 2.11465 2.07622 2.09232 1.94070 2.03832 2.30417 1.94667 2.09011 2.24641 2.13800 2.02390 2.12129 2.13157 2.06510 2.08651 2.09206 2.08874 2.10238 2.09116 2.07691 2.11511 2.07655 2.09488 2.11176 2.06770 2.10820 2.10728 2.07475 2.08534 2.12310 2.09840 2.08986 2.09493 2.09945 2.08888 2.09485 2.09297 2.09504 2.09518 -0.00001 3.14111 0.00003 3.14159 0.00003 -0.00001 -3.14103 -0.00004 -3.14159 3.13834 -0.00384 -0.00346 3.13754 -0.00029 3.14137 3.14151 -0.00002 -3.14136 0.00009 0.00004 3.14149 -0.00128 3.14027 3.14032 -0.00132 3.14155 -0.00018 -0.00005 3.14141 -3.14155 -0.00002 0.00004 3.14158 -3.14158 0.00008 -0.00005 -3.14157 0.00000 3.14159 -3.14144 0.00015 0.00001 3.14154 -3.14145 0.00008 0.00000 3.14156 -3.14153 0.00003 3.14152 0.00010 -0.00014 -3.14156 -3.14150 -0.00007 0.00010 3.14152 0.00003 3.14157 -3.14150 0.00004 -0.00004 -3.14158 3.14159 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000016 0.004077 0.000923 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.012393e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 4 4 5 6 6 6 7 7 7 10 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 10 16 8 9 5 8 9 8 10 11 9 12 13 14 15 20 17 21 18 22 16 23 16 24 19 25 19 26 27 1.8079 1.8148 1.4287 1.4157 1.4337 1.3406 1.3411 1.4596 1.4249 1.4282 1.4574 1.4212 1.4229 1.4098 1.4047 1.0929 1.4098 1.0945 1.4081 1.0946 1.4059 1.0924 1.4093 1.0929 1.4149 1.0952 1.4162 1.0951 1.0954 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 8 5 4 8 8 10 9 9 12 3 3 4 3 3 5 1 1 6 6 6 15 7 7 17 7 7 18 10 10 16 11 11 16 2 2 14 12 12 19 13 13 19 17 17 18 3 4 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 18 18 18 19 19 19 9 8 9 10 11 11 12 13 13 4 6 6 5 7 7 6 14 14 15 20 20 17 21 21 18 22 22 16 23 23 16 24 24 14 15 15 19 25 25 19 26 26 18 27 27 102.9459 107.1288 107.2058 124.4192 118.3463 117.2345 121.1602 118.959 119.8808 111.1877 116.7939 132.0184 111.5319 119.7693 128.6988 122.4959 115.9637 121.5405 122.1325 118.3167 119.5508 119.8668 119.6683 120.4649 119.8127 118.991 121.1963 118.9802 120.0278 120.9921 118.4704 120.7925 120.7372 118.8729 119.4851 121.642 120.2287 119.7415 120.0298 120.2915 119.6837 120.0248 119.9195 120.0364 120.0442 -DE/DX = 0.0|-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 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 9 9 8 8 8 5 5 4 4 10 10 11 11 8 8 11 11 8 8 10 10 12 12 13 13 9 9 13 13 9 9 12 12 1 1 6 6 6 6 20 20 7 7 21 21 7 7 22 22 10 10 23 23 11 11 24 24 12 12 25 25 13 13 26 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 8 8 9 9 5 8 8 9 9 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 4 6 5 7 9 3 6 3 7 3 4 3 4 1 14 1 14 15 20 15 20 3 5 3 5 17 21 17 21 18 22 18 22 16 23 16 23 16 24 16 24 19 25 19 25 19 26 19 26 2 15 2 15 2 14 2 14 18 27 18 27 17 27 17 -0.0003 179.9688 0.0015 180.0043 0.0017 -0.0008 -179.9638 -0.002 -180.0052 179.8954 -0.1433 -0.1192 179.8421 -0.0087 179.99 180.0058 0.0044 -179.9889 0.006 -0.0025 179.9924 -0.1331 179.8704 179.8638 -0.1327 179.9925 -0.0146 -0.0043 179.9886 -179.9946 0.0028 0.0024 179.9998 -180.0057 -0.0016 -0.0045 -180.0003 0.0006 180.0002 -179.9942 0.0054 0.0019 179.998 -179.991 0.0052 0.0021 179.9979 -179.9952 0.0006 179.9973 0.0025 -0.0069 -180.0017 -179.9954 -0.0006 0.005 179.9998 0.0026 180.0007 -179.9935 0.0045 -0.0046 -180.0026 179.9996 -DE/DX = 0.0|-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|-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 0 283.06859999999983 AuxInfo=1/0/N:19,17,18,12,13,15,11,14,7,16,6,10,9,8,2,1,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:27ClClON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;;;s3s4s6;s3s5s7;s1s6;s6;s7;s7;s10;s11;s2s14s15;s12;s13;s17s18;s11;s12;s13;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.374829 0.000000 4.342212 6.641937 0.000000 2.985729 6.899697 2.237053 0.000000 4.256647 8.083134 2.237123 1.382440 0.000000 2.737169 4.523359 2.369904 2.494408 3.568273 0.000000 6.232246 8.992350 2.370007 3.568124 2.494268 4.709295 0.000000 3.083283 5.956664 1.361079 1.312539 2.151264 1.433881 3.457142 0.000000 4.838773 7.895058 1.357237 2.142494 1.306831 3.449822 1.442703 2.093277 0.000000 1.729827 4.000431 3.623887 3.092020 4.374423 1.401544 5.880353 2.483462 4.543986 0.000000 4.025841 3.999844 2.773404 3.657479 4.510719 1.400896 5.070101 2.437497 4.060954 2.416054 0.000000 6.949992 8.921572 2.727939 4.544084 3.710948 5.037337 1.394935 4.056949 2.458063 6.308544 5.047938 0.000000 7.085019 10.293661 3.653452 4.311481 2.989609 5.901082 1.394800 4.546338 2.457008 6.980997 6.383523 2.415959 0.000000 2.684481 2.703829 4.756149 4.465268 5.742273 2.427012 7.091661 3.753883 5.815116 1.394851 2.789715 7.357572 8.263603 0.000000 4.518886 2.702936 4.144963 4.873885 5.846758 2.426627 6.435834 3.723632 5.446058 2.789686 1.394859 6.310256 7.765503 2.415843 0.000000 3.989986 1.721078 4.964435 5.199603 6.363844 2.802281 7.328923 4.235670 6.190476 2.415932 2.416046 7.358374 8.606524 1.394728 1.394888 0.000000 8.313786 10.169774 4.122776 5.867095 4.902737 6.420083 2.416031 5.448220 3.736060 7.692344 6.348361 1.394850 2.789733 8.716150 7.556639 8.656662 0.000000 8.426999 11.392507 4.785727 5.688818 4.382140 7.117954 2.415921 5.821788 3.735337 8.252801 7.454464 2.789699 1.394829 9.493394 8.808302 9.739827 2.415993 0.000000 8.970783 11.336735 4.972717 6.346622 5.172299 7.339113 2.789711 6.196785 4.232415 8.563151 7.439435 2.415929 2.415949 9.693632 8.716998 9.762016 1.394854 1.394876 0.000000 4.912056 4.837757 2.505106 3.910583 4.467901 2.176630 4.544036 2.675854 3.772517 3.414584 1.087930 4.333403 5.884969 3.877174 2.134840 3.388577 5.558270 6.837278 6.699190 0.000000 6.646547 8.039799 2.413150 4.545534 4.020649 4.478522 2.177223 3.765421 2.715178 5.778994 4.268724 1.087014 3.414901 6.690347 5.439443 6.546536 2.131846 3.876173 3.386183 3.502927 0.000000 6.881557 10.566206 4.038681 4.102120 2.719756 6.068507 2.168279 4.646291 2.698554 7.015144 6.740437 3.409632 1.087324 8.360637 8.131538 8.851874 3.876869 2.141614 3.392700 6.368866 4.330245 0.000000 2.816232 2.850451 5.716388 5.170932 6.491855 3.413030 8.007716 4.637257 6.694287 2.157354 3.877746 8.339414 9.125681 1.088034 3.400816 2.153870 9.701646 10.385293 10.643125 4.965143 7.703397 9.148668 0.000000 5.605912 2.865463 4.782286 5.780406 6.643592 3.405164 6.937686 4.583109 6.103472 3.876640 2.146472 6.623622 8.295980 3.406145 1.087028 2.163171 7.765735 9.233480 8.999935 2.437436 5.672144 8.759196 4.305343 0.000000 8.983517 10.327590 4.757333 6.693439 5.841952 6.922712 3.400528 6.116185 4.610299 8.213040 6.659169 2.154483 3.875875 9.120449 7.750840 8.915981 1.086142 3.400061 2.153821 5.801298 2.446681 4.962992 10.127409 7.823666 0.000000 9.169013 12.391316 5.756232 6.413753 5.052759 8.045136 3.400294 6.700248 4.609128 9.129314 8.455470 3.875816 2.154307 10.409145 9.823552 10.720548 3.400110 1.086117 2.153940 7.864437 4.962241 2.461134 11.268675 10.275274 4.296744 0.000000 10.044613 12.299858 6.031431 7.430665 6.241472 8.390969 3.875847 7.273726 5.318550 9.624114 8.431751 3.400180 3.400233 10.732208 9.677471 10.756235 2.154098 2.154184 1.086135 7.650014 4.277208 4.286159 11.688566 9.899738 2.480434 2.480731 0.000000 0.7390114 0.1362996 0.1170624 -10.00885 -10.00633 -9.98724 -9.98503 -9.95427 -9.94033 -9.93893 -9.93822 -9.93505 -9.92134 -9.91921 -9.91863 -9.91843 -9.91731 -9.20777 -9.19876 -7.03319 -7.02455 -7.01972 -7.01893 -7.01087 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0.55449 0.55905 0.57577 0.59383 0.60224 0.61459 0.62824 0.63100 0.64022 0.65442 0.66653 0.67084 0.67950 0.69734 0.70776 0.71494 0.71910 0.74177 0.75071 0.76401 0.79615 0.81999 0.83170 0.86721 0.87021 0.89940 0.92902 0.94290 0.95046 0.96672 0.96803 0.97773 0.98627 1.02348 1.03964 1.06206 1.09381 1.11798 1.12638 1.15211 1.18133 1.20120 1.21549 1.26827 1.28814 1.31149 1.35320 1.41968 1.48349 1.50922 1.75626 5.85118 5.87229 5.88322 5.88526 5.89769 5.93928 8.82463 8.90511 22.23803 22.35390 22.47274 22.48681 22.54564 22.55152 22.57010 22.59507 22.66609 22.67174 22.67890 22.69559 22.77472 22.78631 31.45939 31.54858 41.49456 217.73549 217.83128 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.72678 -100.71798 -18.87037 -14.04008 -14.03893 -10.00885 -10.00633 -9.98724 -9.98503 -9.95427 -9.94033 -9.93893 -9.93822 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 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34.3963 -1765.7934 -1707.7996 -323.9068 25.1657 43.4978 14.6855 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,18,12,13,15,11,14,7,16,6,10,9,8,2,1,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:27ClClON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;;;s3s4s6;s3s5s7;s1s6;s6;s7;s7;s10;s11;s2s14s15;s12;s13;s17s18;s11;s12;s13;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.495113 0.000000 4.665167 6.826238 0.000000 3.068275 7.110697 2.285349 0.000000 4.480492 8.326473 2.279522 1.433680 0.000000 2.840130 4.651044 2.459969 2.558702 3.678434 0.000000 6.656278 9.293509 2.485351 3.667107 2.523186 4.905911 0.000000 3.237043 6.109047 1.428692 1.340594 2.232657 1.459553 3.620841 0.000000 5.198885 8.151991 1.415680 2.234141 1.341073 3.601977 1.457399 2.225208 0.000000 1.807853 4.093717 3.803690 3.167386 4.530957 1.424858 6.164566 2.551772 4.775813 0.000000 4.136498 4.093347 2.781738 3.779780 4.638703 1.428171 5.213597 2.479798 4.168545 2.435654 0.000000 7.493645 9.293287 2.895694 4.698304 3.782664 5.310725 1.421184 4.282009 2.507433 6.690315 5.231071 0.000000 7.447284 10.595647 3.773342 4.379011 2.991404 6.082946 1.422905 4.693225 2.481291 7.232365 6.548887 2.461573 0.000000 2.736310 2.780960 4.929513 4.571580 5.913830 2.473702 7.377957 3.835439 6.046409 1.409769 2.816719 7.742591 8.524488 0.000000 4.633998 2.792328 4.184000 5.018569 5.995890 2.479321 6.594553 3.787922 5.573211 2.828437 1.404727 6.509238 7.944827 2.457918 0.000000 4.057161 1.814765 5.060404 5.315563 6.512641 2.836309 7.541707 4.294367 6.357875 2.425789 2.418014 7.646350 8.816012 1.405868 1.409291 0.000000 8.882587 10.583279 4.305361 6.021324 4.969607 6.714841 2.450085 5.684663 3.791923 8.099138 6.564246 1.409824 2.832166 9.134819 7.791048 8.981876 0.000000 8.841945 11.737138 4.934369 5.774977 4.398257 7.336570 2.449435 5.997483 3.773038 8.548758 7.650016 2.831026 1.408121 9.801869 9.018539 9.990740 2.450763 0.000000 9.485707 11.736495 5.151926 6.476123 5.220500 7.611756 2.829888 6.416374 4.287112 8.933500 7.661375 2.449066 2.449507 10.077757 8.956064 10.069207 1.414863 1.416183 0.000000 5.008500 4.955920 2.357439 3.993675 4.529481 2.171358 4.564461 2.659189 3.763491 3.423650 1.092881 4.354412 5.961926 3.909588 2.163782 3.411058 5.627365 6.939705 6.803334 0.000000 7.198696 8.408705 2.543433 4.683526 4.073982 4.746042 2.181219 3.968726 2.733149 6.165709 4.422823 1.094545 3.451397 7.083781 5.616533 6.833614 2.179537 3.925548 3.443536 3.454385 0.000000 7.099815 10.780493 4.088570 4.086494 2.654659 6.157564 2.175416 4.706248 2.677975 7.152896 6.843585 3.446431 1.094562 8.510987 8.247625 8.972456 3.926578 2.185760 3.448860 6.411113 4.345598 0.000000 2.830689 2.918572 5.914584 5.264625 6.666381 3.459124 8.321953 4.721151 6.946308 2.173008 3.909075 8.765885 9.405370 1.092358 3.448891 2.179736 10.166152 10.718424 11.064974 5.001941 8.143449 9.306312 0.000000 5.726485 2.931868 4.795526 5.945729 6.799418 3.468993 7.067289 4.656593 6.210956 3.921292 2.177018 6.766668 8.464407 3.447103 1.092862 2.180551 7.947425 9.427736 9.204833 2.503228 5.777487 8.881628 4.351201 0.000000 9.606832 10.781739 4.951101 6.868610 5.924348 7.248486 3.441944 6.372831 4.676375 8.663905 6.891505 2.172291 3.927316 9.588866 8.005964 9.281722 1.095150 3.443594 2.179926 5.872854 2.508072 5.021723 10.651062 8.013258 0.000000 9.540527 12.726234 5.901711 6.482783 5.060046 8.249191 3.441304 6.863157 4.649500 9.399663 8.653623 3.926108 2.170083 10.694400 10.035763 10.960108 3.443288 1.095084 2.181005 7.985016 5.020632 2.517418 11.572477 10.481405 4.348851 0.000000 10.580996 12.725320 6.222992 7.567609 6.295878 8.680443 3.925291 7.505413 5.382495 10.014488 8.671592 3.440642 3.440675 11.140195 9.936156 11.086919 2.180205 2.181477 1.095403 7.774188 4.348202 4.354999 12.137498 10.123945 2.511235 2.512567 0.000000 0.7124401 0.1275194 0.1081600 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= 208 209 209 209 209 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 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 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= 9591 NPrTT= 48626 LenC2= 7858 LenP2D= 25145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.99D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 208 208 208 208 208 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1641.68861989447 -1641.73972744546 -0.051107550995 -1641.91484409502 -0.175116649553 -1641.90304884811 0.011795246906 -1641.94830784533 -0.045258997221 -1641.95929167417 -0.010983828834 -1641.95965595069 -0.000364276518 -1641.95969167778 -0.000035727095 -1641.95969639594 -0.000004718161 -1641.95974218892 -0.000045792979 -1641.95974209753 0.000000091390 -1641.95974225897 -0.000000161442 -1641.95974259174 -0.000000332770 -1641.95974261008 -0.000000018341 -1641.95974261180 -0.000000001715 -1641.95974261193 -0.000000000129 -1641.95974261190 0.000000000028 -1641.95974261193 -0.000000000028 -1641.95974261 18 1.637505765151e+03 -6.844357243393e+03 2.076218036902e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081673. IVT= 169120 IEndB= 169120 NGot= 939524096 MDV= 632987096 LenX= 632987096 LenY= 632937371 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.14402404e-01 -1.68478101e+00 -1.39071306e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.000691270 0.034445703 -0.011591057 0.038873582 -0.016966798 -0.002190146 0.003719349 -0.024881885 -0.003436669 0.022857717 0.027183771 0.006741994 -0.023526123 0.028228711 0.005460801 -0.003195930 0.003920660 0.002342268 0.007483065 0.009609480 0.001961503 0.050720882 -0.003080907 -0.001442533 -0.062860864 -0.020050322 -0.004591018 0.008194428 -0.018130769 0.006440697 0.005225205 -0.011454192 0.001480706 0.002317539 -0.019496498 -0.003759159 -0.012528669 0.014605058 0.002635167 0.010957208 0.005600813 -0.003824003 -0.004324333 -0.013293670 0.004351239 -0.026497785 0.011943280 0.001311166 0.000665621 -0.008767934 -0.001606747 -0.006156176 0.007155916 0.001332346 -0.012825907 -0.006537806 -0.001527610 -0.005091013 0.001058551 0.000436271 0.006352542 0.000998819 0.000093011 0.004726895 0.004617322 0.001022045 0.002426784 0.002844096 -0.001456592 0.002391327 -0.004442207 0.001087778 0.000042597 -0.005985264 -0.001237052 -0.004741712 0.003718691 0.000668472 -0.005897498 -0.002842619 -0.000702879 0.062860864 0.014425043 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1641.98595839226 -1641.98598444192 -0.000026049658 -1641.98598439249 0.000000049427 -1641.98598452278 -0.000000130286 -1641.98598457999 -0.000000057218 -1641.98598458494 -0.000000004949 -1641.98598458515 -0.000000000204 -1641.98598458520 -0.000000000051 -1641.98598458518 0.000000000016 -1641.98598459 9 1.635961717027e+03 -6.763114139997e+03 2.036630902453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081673. IVT= 169120 IEndB= 169120 NGot= 939524096 MDV= 632987096 LenX= 632987096 LenY= 632937371 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= 24753 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.724092 -100.717530 -18.862910 -14.047247 -14.044245 -10.019260 -10.015302 -9.998903 -9.995447 -9.970184 -9.949737 -9.948598 -9.948227 -9.945139 -9.931172 -9.928678 -9.927588 -9.927504 -9.926066 -9.203066 -9.196499 -7.028940 -7.022748 -7.015141 -7.014570 -7.008724 -7.007388 -1.073780 -0.915355 -0.849256 -0.817621 -0.807496 -0.785831 -0.770367 -0.718081 -0.705217 -0.698316 -0.693852 -0.620292 -0.608124 -0.585018 -0.568509 -0.548403 -0.541240 -0.504036 -0.491288 -0.459754 -0.449654 -0.447301 -0.443759 -0.429562 -0.421996 -0.412968 -0.405703 -0.394215 -0.391281 -0.388350 -0.367361 -0.354288 -0.352045 -0.333549 -0.333520 -0.322024 -0.313945 -0.307362 -0.292648 -0.287888 -0.286423 -0.265731 -0.254258 -0.247770 -0.247311 -0.233768 -0.221072 -0.112935 -0.083712 -0.074538 -0.057138 -0.047040 -0.018123 -0.009235 -0.001925 0.045354 0.059384 0.077104 0.088909 0.092077 0.100666 0.116589 0.124195 0.127074 0.138503 0.142072 0.146639 0.152104 0.166580 0.177369 0.194899 0.197882 0.211072 0.226616 0.228491 0.231926 0.241729 0.250947 0.250967 0.259512 0.265369 0.273787 0.280157 0.301853 0.307964 0.311044 0.315638 0.320410 0.326260 0.333910 0.334766 0.346339 0.351866 0.355793 0.359212 0.362740 0.371180 0.372801 0.374397 0.379490 0.382466 0.387963 0.395786 0.397674 0.409469 0.413935 0.421753 0.424822 0.458072 0.463648 0.463903 0.476565 0.482460 0.494106 0.511411 0.513365 0.531228 0.539759 0.545334 0.567341 0.580254 0.592366 0.605101 0.612690 0.617766 0.632761 0.640367 0.649075 0.667290 0.672522 0.685785 0.700535 0.704814 0.716446 0.727619 0.747630 0.750650 0.773241 0.806763 0.829492 0.858329 0.870692 0.891480 0.919466 0.933771 0.954614 0.962336 0.971267 0.978936 0.981906 1.030060 1.037202 1.068448 1.084632 1.107082 1.121379 1.163450 1.176457 1.200949 1.230281 1.254856 1.292653 1.317551 1.349844 1.423224 1.466808 1.528596 1.742964 5.852833 5.868130 5.884192 5.888139 5.900343 5.943382 8.775957 8.869573 22.224968 22.332620 22.456839 22.472053 22.534544 22.541144 22.559077 22.580590 22.647733 22.656574 22.663339 22.676817 22.743973 22.755101 31.467861 31.532405 41.492536 217.673909 217.782052 137.016871 137.016773 29.114748 22.046432 22.046465 15.952922 15.952593 15.955717 15.956390 15.953746 15.953704 15.953531 15.954212 15.954449 15.954543 15.956067 15.955596 15.954660 15.955767 21.398144 21.398198 20.478954 20.478492 20.497582 20.497869 20.497369 20.498581 2.292101 2.367663 1.787700 2.018904 2.155991 2.008522 2.264377 1.887167 1.898209 1.761491 1.902698 1.869808 1.815639 1.578975 1.603110 1.799594 1.729873 1.494249 1.249047 1.447014 1.431712 1.868180 1.595762 1.564215 1.497631 1.629355 1.526580 1.231427 1.839893 1.092645 1.948794 1.051551 1.643794 1.452669 1.619728 1.374867 1.930319 1.644606 2.234742 1.641984 2.320887 2.221415 1.600275 1.200056 1.621459 2.332724 1.581081 1.772478 1.753049 1.497241 1.392641 2.719375 1.904862 2.792925 1.905116 2.474947 2.676102 1.933385 1.275892 1.788193 1.334769 1.181942 1.427245 1.235850 1.519283 1.442151 1.388176 1.385600 2.003086 2.091198 1.293040 1.170826 1.192347 1.347338 1.240772 1.267479 1.608003 1.674002 1.281564 1.605908 1.386063 1.317947 2.074094 1.340887 1.364091 1.834153 1.322056 2.168581 1.878249 1.721392 1.735578 1.955421 1.956578 1.463851 1.993070 1.513252 1.735359 1.527448 1.716469 1.957446 2.379609 1.522783 1.952633 2.189022 1.516855 2.415815 2.280393 2.058160 2.362056 2.240672 1.520936 1.498784 2.258941 2.444739 2.684609 1.644737 2.878553 2.022117 2.430883 2.369866 2.558448 2.621356 2.759350 2.680049 2.394481 1.942816 2.737056 2.486156 3.179813 2.117544 2.647929 3.146640 2.528938 2.239630 2.601250 2.758958 2.660686 2.724173 2.682745 2.508144 2.725567 2.776484 2.918157 2.967357 2.934126 2.834833 2.890848 2.855981 2.972201 2.829654 3.075373 2.886897 3.190799 3.278568 2.764221 3.261456 2.801775 2.773531 3.296588 3.021607 2.795287 3.103020 3.390877 3.377620 3.085244 2.895873 4.091771 5.475937 16.518417 16.516248 16.529935 16.569989 16.572943 16.507970 34.848552 34.904858 57.410722 57.408028 57.409035 57.409521 57.405599 57.405351 57.403448 57.400666 57.394825 57.396466 57.396816 57.395788 57.382410 57.380907 80.088772 80.044508 105.843368 561.903199 562.017106 1.635961717027D+03 PT2881.200S 2017-06-28T22:36:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl O N N C C C C C C C C C C C C C C H H H H H H H H 0.060974 0.018912 -0.214143 -0.068731 -0.096651 0.456437 0.301691 0.097292 0.093787 -0.356761 -0.345569 -0.367053 -0.365477 -0.203981 -0.213513 -0.158138 -0.231544 -0.231410 -0.235706 0.263551 0.258769 0.275501 0.280908 0.262527 0.237787 0.240424 0.240120 0.00000 -10.01926 -10.01530 -9.99890 -9.99545 -9.97018 -9.94974 -9.94860 -9.94823 -9.94514 -9.93117 -9.92868 -9.92759 -9.92750 -9.92607 -9.20307 -9.19650 -7.02894 -7.02275 -7.01514 -7.01457 -7.00872 -7.00739 -1.07378 -0.91536 -0.84926 -0.81762 -0.80750 -0.78583 -0.77037 -0.71808 -0.70522 -0.69832 -0.69385 -0.62029 -0.60812 -0.58502 -0.56851 -0.54840 -0.54124 -0.50404 -0.49129 -0.45975 -0.44965 -0.44730 -0.44376 -0.42956 -0.42200 -0.41297 -0.40570 -0.39422 -0.39128 -0.38835 -0.36736 -0.35429 -0.35204 -0.33355 -0.33352 -0.32202 -0.31394 -0.30736 -0.29265 -0.28789 -0.28642 -0.26573 -0.25426 -0.24777 -0.24731 -0.23377 -0.22107 -0.11294 -0.08371 -0.07454 -0.05714 -0.04704 -0.01812 -0.00924 -0.00193 0.04535 0.05938 0.07710 0.08891 0.09208 0.10067 0.11659 0.12420 0.12707 0.13850 0.14207 0.14664 0.15210 0.16658 0.17737 0.19490 0.19788 0.21107 0.22662 0.22849 0.23193 0.24173 0.25095 0.25097 0.25951 0.26537 0.27379 0.28016 0.30185 0.30796 0.31104 0.31564 0.32041 0.32626 0.33391 0.33477 0.34634 0.35187 0.35579 0.35921 0.36274 0.37118 0.37280 0.37440 0.37949 0.38247 0.38796 0.39579 0.39767 0.40947 0.41394 0.42175 0.42482 0.45807 0.46365 0.46390 0.47657 0.48246 0.49411 0.51141 0.51336 0.53123 0.53976 0.54533 0.56734 0.58025 0.59237 0.60510 0.61269 0.61777 0.63276 0.64037 0.64907 0.66729 0.67252 0.68578 0.70053 0.70481 0.71645 0.72762 0.74763 0.75065 0.77324 0.80676 0.82949 0.85833 0.87069 0.89148 0.91947 0.93377 0.95461 0.96234 0.97127 0.97894 0.98191 1.03006 1.03720 1.06845 1.08463 1.10708 1.12138 1.16345 1.17646 1.20095 1.23028 1.25486 1.29265 1.31755 1.34984 1.42322 1.46681 1.52860 1.74296 5.85283 5.86813 5.88419 5.88814 5.90034 5.94338 8.77596 8.86957 22.22497 22.33262 22.45684 22.47205 22.53454 22.54114 22.55908 22.58059 22.64773 22.65657 22.66334 22.67682 22.74397 22.75510 31.46786 31.53241 41.49254 217.67391 217.78205 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 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0.20873 1.01247 -0.01429 -1.16177 0.45339 -0.00364 -0.63842 0.89203 -0.00216 -0.17143 0.04824 0.51906 0.14086 -0.00258 0.16452 0.64177 -0.38628 0.16391 -0.06459 -0.61591 0.61512 0.72399 -0.31181 -0.07645 0.09699 -0.08370 -0.47305 -0.20121 -0.15831 0.06172 -0.03389 -2.48378 0.87514 1.35279 -0.58608 -1.02490 1.06364 2.67693 -0.59149 0.46297 -0.08853 0.05781 -2.23745 0.01676 -0.04573 0.00000 -0.00001 -0.00306 0.00041 0.00564 0.00711 -0.00915 -0.00905 -0.04079 -0.05375 0.02993 0.09940 -0.00024 -0.00696 0.01155 -0.07017 -0.00926 0.05652 0.00389 0.06428 0.00600 -0.02463 -0.00700 -0.00157 -0.00458 -0.00171 -0.00161 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74385 1.22398 0.97514 1.00923 1.09956 0.91913 1.80435 1.78073 1.80199 0.22659 0.22895 0.22762 0.95011 0.64416 0.91080 0.93980 0.53210 0.95516 0.74384 1.22401 0.97473 1.01017 1.09109 0.92795 1.78521 1.79985 1.80233 0.22855 0.22737 0.22778 0.70144 0.88827 0.91312 0.61828 0.89245 0.97119 1.13243 0.85917 0.95804 0.90851 0.99361 1.19218 1.22344 0.18087 0.37168 0.46013 1.16015 0.82980 0.92012 0.82495 0.85683 1.08295 0.86200 0.04320 0.22244 0.28270 1.16011 0.82986 0.91489 0.82666 0.88091 1.05466 0.87732 0.09140 0.20342 0.29107 1.17427 0.81388 0.74890 0.45707 0.88492 0.91794 0.82693 -0.17245 -0.31294 0.21061 1.17431 0.81389 0.75272 0.46590 0.88879 0.92856 0.80650 -0.11786 -0.23363 0.22269 1.17449 0.81375 0.79058 0.32002 0.86158 0.80491 0.84950 -0.07533 0.14017 0.21922 1.17451 0.81373 0.79666 0.31139 0.85060 0.83301 0.82837 -0.06097 0.11255 0.21225 1.17447 0.81384 0.74147 0.73393 0.94524 0.77282 0.81822 0.08682 -0.04171 0.24790 1.17438 0.81398 0.75400 0.56790 0.95016 0.90926 0.75007 0.11275 0.07542 0.23115 1.17438 0.81401 0.75258 0.56400 0.94541 0.91368 0.75009 0.12513 0.08591 0.23548 1.17439 0.81401 0.75491 0.56250 0.91024 0.95670 0.73969 0.03322 0.18116 0.21898 1.17435 0.81403 0.75109 0.52202 0.93199 0.91075 0.78489 0.10019 0.00839 0.21398 1.17436 0.81408 0.75190 0.52447 0.89818 0.95088 0.77479 -0.06116 0.16193 0.22668 1.17451 0.81397 0.75322 0.63867 0.79495 0.92085 0.81584 -0.03593 -0.02346 0.24826 1.17441 0.81414 0.75556 0.52421 0.91111 0.94345 0.75128 -0.04721 0.15142 0.24157 1.17441 0.81414 0.75536 0.53083 0.93503 0.92185 0.74902 0.09232 0.00654 0.24219 1.17444 0.81415 0.75880 0.52931 0.93876 0.91685 0.73882 0.12137 -0.00144 0.23774 0.51151 0.21825 0.51379 0.23439 0.51080 0.21285 0.50636 0.20727 0.51023 0.22520 0.51519 0.25103 0.51489 0.24832 0.51502 0.24884 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 O N N C C C C C C C C C C C C C C H H H H H H H H 0.026750 -0.027613 -0.280057 -0.085144 -0.130305 0.450858 0.298145 0.101116 0.127887 -0.293000 -0.339070 -0.360684 -0.345816 -0.211684 -0.216119 -0.100886 -0.219940 -0.221692 -0.228806 0.270247 0.251818 0.276349 0.286372 0.264574 0.233771 0.236790 0.236140 0.00000 -8.29948408e-01 -1.73865394e+00 1.17442971e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1095 -4.4192 0.0299 4.8970 -105.4077 -123.6318 -126.8561 4.5322 0.1474 0.0235 13.2242 -4.9999 -8.2243 4.5322 0.1474 0.0235 -336.3621 -68.2382 -1.2270 -76.8279 4.8305 -2.0998 -54.3570 -0.4097 0.0982 0.1620 -9538.9800 -1782.8002 -136.4743 213.6567 -41.7913 19.2727 9.1163 -52.4983 10.0079 -1901.1818 -1857.2079 -341.9716 3.3017 -15.3846 -10.3472 0 -1641.9859846 4.766E-9 3.704E-5 9.8318643,-3.7173291,-6.1145352,3.3695619,0.1095574,0.0174835 C01 [X(C14H8Cl2N2O1)] -0.8299484 -1.7386539 0.0117443 @ 0.000012639 -0.000021993 -0.000000702 0.000003915 -0.000009005 -0.000000835 -0.000004519 -0.000092185 -0.000008541 0.000071113 -0.000032793 0.000004527 -0.000074241 -0.000118789 -0.000000020 0.000044938 -0.000034953 -0.000000228 -0.000055951 -0.000042434 0.000003396 -0.000040620 0.000107126 0.000005758 0.000040508 0.000198368 -0.000000045 -0.000033420 0.000043447 -0.000004427 -0.000027970 0.000006058 -0.000002618 0.000035376 0.000036816 0.000004149 0.000063926 -0.000018276 -0.000006978 0.000015930 -0.000022233 -0.000001574 0.000005253 -0.000001799 0.000001102 0.000008619 0.000016557 0.000002856 -0.000011960 -0.000010079 -0.000000549 -0.000024916 0.000007604 0.000000905 -0.000006456 -0.000001696 0.000000712 0.000007019 -0.000004312 0.000001716 -0.000010505 -0.000011193 0.000001776 -0.000015295 0.000006137 0.000000021 0.000000520 0.000003077 0.000000218 -0.000003849 -0.000004318 -0.000000327 0.000001811 -0.000001417 0.000000680 0.000000995 0.000002565 0.000000140 -0.000002862 -0.000000280 -0.000001114 283.06859999999983 AuxInfo=1/0/N:19,17,18,12,13,15,11,14,7,16,6,10,9,8,2,1,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:27ClClON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;;;s3s4s6;s3s5s7;s1s6;s6;s7;s7;s10;s11;s2s14s15;s12;s13;s17s18;s11;s12;s13;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000096854 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H8Cl2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.06859999999983 0 1 AuxInfo=1/0/N:19,17,18,12,13,15,11,14,7,16,6,10,9,8,2,1,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:27ClClON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;;;s3s4s6;s3s5s7;s1s6;s6;s7;s7;s10;s11;s2s14s15;s12;s13;s17s18;s11;s12;s13;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11660.inp" -scrdir="/scratch/" chk=000096854-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 000096854 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000199 0.000037 0.012078 0.003599 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.362163e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1448.5355714371 222 512 222 74 74 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,18,12,13,15,11,14,7,16,6,10,9,8,2,1,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:27ClClON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;;;s3s4s6;s3s5s7;s1s6;s6;s7;s7;s10;s11;s2s14s15;s12;s13;s17s18;s11;s12;s13;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.495114 0.000000 4.665166 6.826238 0.000000 3.068274 7.110697 2.285349 0.000000 4.480491 8.326474 2.279521 1.433680 0.000000 2.840130 4.651045 2.459968 2.558702 3.678434 0.000000 6.656277 9.293509 2.485351 3.667107 2.523186 4.905910 0.000000 3.237042 6.109047 1.428692 1.340593 2.232656 1.459553 3.620841 0.000000 5.198885 8.151992 1.415681 2.234141 1.341072 3.601977 1.457399 2.225208 0.000000 1.807853 4.093717 3.803689 3.167386 4.530957 1.424859 6.164566 2.551772 4.775813 0.000000 4.136498 4.093347 2.781738 3.779780 4.638702 1.428170 5.213597 2.479798 4.168545 2.435653 0.000000 7.493645 9.293288 2.895695 4.698304 3.782664 5.310725 1.421184 4.282009 2.507433 6.690315 5.231071 0.000000 7.447284 10.595648 3.773343 4.379011 2.991404 6.082946 1.422905 4.693225 2.481291 7.232365 6.548887 2.461573 0.000000 2.736310 2.780961 4.929512 4.571579 5.913829 2.473702 7.377956 3.835439 6.046409 1.409769 2.816718 7.742591 8.524488 0.000000 4.633997 2.792328 4.184000 5.018568 5.995889 2.479320 6.594553 3.787922 5.573211 2.828436 1.404727 6.509238 7.944827 2.457917 0.000000 4.057161 1.814766 5.060403 5.315562 6.512641 2.836309 7.541707 4.294367 6.357876 2.425789 2.418014 7.646351 8.816012 1.405868 1.409290 0.000000 8.882587 10.583279 4.305361 6.021324 4.969607 6.714841 2.450085 5.684663 3.791923 8.099138 6.564246 1.409824 2.832166 9.134819 7.791047 8.981876 0.000000 8.841945 11.737139 4.934369 5.774977 4.398258 7.336570 2.449435 5.997484 3.773038 8.548759 7.650016 2.831025 1.408122 9.801869 9.018539 9.990741 2.450762 0.000000 9.485706 11.736495 5.151926 6.476123 5.220500 7.611755 2.829888 6.416374 4.287112 8.933499 7.661374 2.449066 2.449507 10.077756 8.956064 10.069206 1.414863 1.416183 0.000000 5.008500 4.955921 2.357439 3.993675 4.529481 2.171357 4.564460 2.659189 3.763491 3.423650 1.092881 4.354412 5.961926 3.909588 2.163782 3.411058 5.627365 6.939705 6.803333 0.000000 7.198696 8.408705 2.543434 4.683526 4.073981 4.746042 2.181219 3.968726 2.733149 6.165709 4.422824 1.094545 3.451397 7.083780 5.616533 6.833614 2.179537 3.925548 3.443536 3.454385 0.000000 7.099815 10.780494 4.088570 4.086494 2.654660 6.157564 2.175416 4.706248 2.677975 7.152897 6.843585 3.446431 1.094561 8.510987 8.247625 8.972456 3.926578 2.185760 3.448860 6.411113 4.345598 0.000000 2.830689 2.918572 5.914584 5.264625 6.666381 3.459125 8.321953 4.721151 6.946308 2.173008 3.909075 8.765885 9.405371 1.092359 3.448891 2.179736 10.166152 10.718425 11.064974 5.001941 8.143449 9.306313 0.000000 5.726485 2.931868 4.795526 5.945729 6.799418 3.468993 7.067290 4.656594 6.210956 3.921292 2.177019 6.766669 8.464407 3.447103 1.092862 2.180550 7.947425 9.427736 9.204833 2.503229 5.777487 8.881629 4.351201 0.000000 9.606832 10.781740 4.951102 6.868610 5.924348 7.248486 3.441943 6.372831 4.676375 8.663905 6.891505 2.172291 3.927316 9.588866 8.005964 9.281722 1.095150 3.443593 2.179925 5.872854 2.508072 5.021723 10.651062 8.013259 0.000000 9.540526 12.726234 5.901711 6.482783 5.060046 8.249191 3.441304 6.863157 4.649500 9.399662 8.653623 3.926108 2.170082 10.694399 10.035762 10.960108 3.443288 1.095084 2.181006 7.985015 5.020632 2.517417 11.572477 10.481405 4.348850 0.000000 10.580995 12.725320 6.222992 7.567609 6.295878 8.680442 3.925290 7.505413 5.382495 10.014488 8.671592 3.440641 3.440675 11.140194 9.936156 11.086919 2.180205 2.181477 1.095403 7.774188 4.348202 4.354998 12.137498 10.123946 2.511234 2.512567 0.000000 C14H8Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,18,12,13,15,11,14,7,16,6,10,9,8,2,1,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:27ClClON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;;;s3s4s6;s3s5s7;s1s6;s6;s7;s7;s10;s11;s2s14s15;s12;s13;s17s18;s11;s12;s13;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7124402 0.1275194 0.1081600 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= 9591 NPrTT= 48626 LenC2= 7858 LenP2D= 25145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.99D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 208 208 208 208 208 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1641.74302984396 -1641.77099687632 -0.027967032361 -1641.93629906265 -0.165302186324 -1641.90467807338 0.031620989265 -1641.97216310420 -0.067485030822 -1641.98505002408 -0.012886919877 -1641.98574490514 -0.000694881061 -1641.98580627191 -0.000061366771 -1641.98581477342 -0.000008501511 -1641.98598369201 -0.000168918589 -1641.98598327944 0.000000412572 -1641.98598381827 -0.000000538829 -1641.98598410034 -0.000000282072 -1641.98598414528 -0.000000044941 -1641.98598414991 -0.000000004629 -1641.98598415011 -0.000000000198 -1641.98598415016 -0.000000000053 -1641.98598415018 -0.000000000017 -1641.98598415 18 1.635961726520e+03 -6.763114236042e+03 2.036630953936e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082033. IVT= 169480 IEndB= 169480 NGot= 939524096 MDV= 632986736 LenX= 632986736 LenY= 632937011 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= 24753 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311920912. 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= 24753 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= 1.30D-14 1.19D-09 XBig12= 9.76D+02 2.61D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.30D-14 1.19D-09 XBig12= 2.14D+02 3.39D+00. 81 vectors produced by pass 2 Test12= 1.30D-14 1.19D-09 XBig12= 1.55D+00 1.54D-01. 81 vectors produced by pass 3 Test12= 1.30D-14 1.19D-09 XBig12= 2.29D-03 4.65D-03. 74 vectors produced by pass 4 Test12= 1.30D-14 1.19D-09 XBig12= 7.22D-07 7.59D-05. 21 vectors produced by pass 5 Test12= 1.30D-14 1.19D-09 XBig12= 9.94D-11 9.00D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.19D-09 XBig12= 1.83D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 421 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 367.841 5.597 203.898 -0.048 -0.075 68.803 626.359 21.528 476.709 -0.151 -0.251 102.697 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1668.600S 2017-06-28T22:44:06.000+02:00 -100.72409 -100.71753 -18.86291 -14.04725 -14.04424 -10.01926 -10.01530 -9.99890 -9.99545 -9.97018 -9.94974 -9.94860 -9.94823 -9.94514 -9.93117 -9.92868 -9.92759 -9.92750 -9.92607 -9.20307 -9.19650 -7.02894 -7.02275 -7.01514 -7.01457 -7.00872 -7.00739 -1.07378 -0.91536 -0.84926 -0.81762 -0.80750 -0.78583 -0.77037 -0.71808 -0.70522 -0.69832 -0.69385 -0.62029 -0.60812 -0.58502 -0.56851 -0.54840 -0.54124 -0.50404 -0.49129 -0.45975 -0.44965 -0.44730 -0.44376 -0.42956 -0.42200 -0.41297 -0.40570 -0.39422 -0.39128 -0.38835 -0.36736 -0.35429 -0.35204 -0.33355 -0.33352 -0.32202 -0.31394 -0.30736 -0.29265 -0.28789 -0.28642 -0.26573 -0.25426 -0.24777 -0.24731 -0.23377 -0.22107 -0.11294 -0.08371 -0.07454 -0.05714 -0.04704 -0.01812 -0.00924 -0.00192 0.04535 0.05938 0.07710 0.08891 0.09208 0.10067 0.11659 0.12420 0.12707 0.13850 0.14207 0.14664 0.15210 0.16658 0.17737 0.19490 0.19788 0.21107 0.22662 0.22849 0.23193 0.24173 0.25095 0.25097 0.25951 0.26537 0.27379 0.28016 0.30185 0.30796 0.31104 0.31564 0.32041 0.32626 0.33391 0.33477 0.34634 0.35187 0.35579 0.35921 0.36274 0.37118 0.37280 0.37440 0.37949 0.38247 0.38796 0.39579 0.39767 0.40947 0.41394 0.42175 0.42482 0.45807 0.46365 0.46390 0.47657 0.48246 0.49411 0.51141 0.51337 0.53123 0.53976 0.54533 0.56734 0.58025 0.59237 0.60510 0.61269 0.61777 0.63276 0.64037 0.64907 0.66729 0.67252 0.68578 0.70053 0.70481 0.71645 0.72762 0.74763 0.75065 0.77324 0.80676 0.82949 0.85833 0.87069 0.89148 0.91947 0.93377 0.95461 0.96234 0.97127 0.97894 0.98191 1.03006 1.03720 1.06845 1.08463 1.10708 1.12138 1.16345 1.17646 1.20095 1.23028 1.25486 1.29265 1.31755 1.34984 1.42323 1.46681 1.52860 1.74296 5.85283 5.86813 5.88419 5.88814 5.90034 5.94338 8.77596 8.86957 22.22497 22.33262 22.45684 22.47205 22.53454 22.54114 22.55908 22.58059 22.64773 22.65657 22.66334 22.67682 22.74397 22.75510 31.46786 31.53241 41.49254 217.67391 217.78205 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 O N N C C C C C C C C C C C C C C H H H H H H H H 0.026750 -0.027612 -0.280058 -0.085144 -0.130305 0.450863 0.298142 0.101119 0.127886 -0.293001 -0.339074 -0.360685 -0.345815 -0.211683 -0.216121 -0.100887 -0.219940 -0.221693 -0.228805 0.270247 0.251818 0.276349 0.286372 0.264574 0.233772 0.236790 0.236139 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 Cl Cl O N N C C C C C C C C C C C C C C 0.026750 -0.027612 -0.280058 -0.085144 -0.130305 0.450863 0.298142 0.101119 0.127886 -0.293001 -0.068826 -0.108867 -0.069466 0.074688 0.048453 -0.100887 0.013832 0.015098 0.007335 0.00000 8.26414297e-01 -1.74037657e+00 4.45887588e-04 3.67840751e+02 5.59698552e+00 2.03897528e+02 -4.76942997e-02 -7.47223028e-02 6.88025654e+01 -6.3889 -0.0021 -0.0017 -0.0013 1.0115 5.5258 10.8450 34.7372 54.8275 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 10.8295 34.7309 54.8272 65.5260 96.2391 138.2196 162.4300 169.7386 174.3222 221.3365 273.1856 283.3758 357.9479 361.3068 380.4610 401.1942 429.2335 450.0817 489.3890 516.4239 536.9675 551.8208 613.6996 656.3628 656.4690 683.5093 684.4158 697.8022 729.0852 770.3852 781.8018 829.5564 859.5143 871.3156 878.6994 897.7187 942.1595 942.7424 961.2933 966.9377 988.9857 990.5862 1007.4469 1015.5004 1035.3180 1064.9976 1087.5074 1091.4189 1147.9593 1176.1850 1186.2920 1191.6896 1257.9714 1259.9708 1325.0157 1355.3172 1377.4547 1385.6914 1432.7264 1436.6643 1451.8610 1513.9694 1529.2710 1557.3578 1587.1874 1595.3135 1616.8966 3134.1507 3145.1206 3156.6576 3166.2949 3169.2704 3175.2384 3184.9847 3188.3082 6.8798 5.1564 7.5096 8.1065 7.0493 8.9619 5.8472 13.5771 7.4137 9.5084 6.3489 12.0849 10.0727 6.5071 9.8613 2.8223 6.9317 3.4015 3.8964 8.3595 8.0862 5.0631 6.4756 7.4887 7.4040 6.8110 5.3838 1.8784 3.9838 9.3701 1.9022 1.4401 1.2483 1.4225 14.2622 13.6496 11.2913 1.4162 9.4914 1.3589 6.2625 1.3830 1.3339 4.4458 2.5746 2.7131 1.6896 3.4690 1.4127 1.0559 2.1819 1.4686 1.3269 4.5019 1.3658 3.7854 6.2363 8.3756 2.7049 2.5648 2.4802 6.1163 5.8412 8.6181 6.2491 7.1339 6.0321 1.0855 1.0887 1.0931 1.0966 1.0886 1.1013 1.0938 1.0972 0.0005 0.0037 0.0133 0.0205 0.0385 0.1009 0.0909 0.2305 0.1327 0.2745 0.2792 0.5718 0.7604 0.5005 0.8410 0.2677 0.7524 0.4060 0.5498 1.3135 1.3737 0.9084 1.4370 1.9008 1.8800 1.8748 1.4859 0.5389 1.2477 3.2765 0.6850 0.5839 0.5433 0.6363 6.4881 6.4811 5.9053 0.7416 5.1676 0.7486 3.6089 0.7996 0.7977 2.7012 1.6260 1.8131 1.1773 2.4346 1.0969 0.8606 1.8091 1.2288 1.2372 4.2108 1.4128 4.0968 6.9716 9.4755 3.2714 3.1189 3.0803 8.2598 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