Gaussian 09 GINC-KIMIK2068 CBGUSER 000285472 EM64L-G09RevD.01 28-Mar-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 283.0718999999998 0 1 AuxInfo=1/0/N:17,15,16,11,13,14,10,9,8,7,12,18,19,1,2,5,4,6,3/E:(2,3)(5,6)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:27ClClNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3;s3;s3;s7;s9s10;s4s5s7;s8;s8;s13;s14;s15s16;s1s5s6;s2s4s6;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22137.inp" -scrdir="/scratch/" chk=000285472.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 000285472 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 14 14 14 14 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 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 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 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 13 13 14 14 15 15 16 16 17 18 19 7 8 9 12 19 12 18 18 19 10 12 13 14 11 20 11 21 22 15 23 16 24 17 25 17 26 27 1.706 1.7071 1.4161 1.4461 1.3867 1.3816 1.3639 1.3873 1.3607 1.374 1.3695 1.4165 1.4431 1.4032 1.4042 1.4066 1.0776 1.4071 1.0776 1.0728 1.3974 1.09 1.3967 1.0893 1.3988 1.0899 1.3992 1.0897 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 12 12 18 3 3 10 3 3 13 3 3 11 7 7 11 9 9 10 4 4 5 8 8 15 8 8 16 13 13 17 14 14 17 15 15 16 1 1 5 2 2 4 3 3 3 4 5 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 8 9 9 19 18 19 10 12 12 13 14 14 11 20 20 11 21 21 10 22 22 5 7 7 15 23 23 16 24 24 17 25 25 17 26 26 16 27 27 5 6 6 4 6 6 127.8291 108.5335 123.632 116.5759 116.4789 114.4007 107.0561 126.8076 126.122 119.821 118.7714 121.3848 108.5952 122.6993 128.7038 108.0688 124.6989 127.2322 107.7449 125.8173 126.4377 122.0532 120.7895 117.1572 118.8243 120.4734 120.6875 118.8754 120.6013 120.5195 120.378 119.5995 120.0218 120.3254 119.6751 119.9987 120.2117 119.8995 119.888 117.7056 117.049 125.2454 117.4568 117.2994 125.2435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 7 7 9 9 7 7 8 8 19 19 12 12 18 18 12 12 19 19 18 18 3 3 12 12 3 3 10 10 3 3 14 14 3 3 13 13 3 3 20 20 7 7 21 21 8 8 23 23 8 8 24 24 13 13 25 25 14 14 26 26 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 7 7 8 8 8 8 9 9 9 9 12 12 19 19 12 12 18 18 18 18 19 19 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 10 12 10 12 13 14 13 14 11 20 11 20 5 7 2 6 4 7 1 6 1 5 2 4 11 21 11 21 4 5 4 5 15 23 15 23 16 24 16 24 10 22 10 22 9 22 9 22 17 25 17 25 17 26 17 26 16 27 16 27 15 27 15 27 -179.4335 -0.7501 -0.2676 178.4157 -67.7822 113.9304 113.1676 -65.1197 0.3963 179.9668 179.605 -0.8244 0.5703 -179.5332 179.8265 -0.3909 -0.3487 179.7512 179.9629 -0.0892 -179.7917 0.2601 179.7773 -0.0055 0.038 179.9138 -178.657 1.2189 5.0163 -175.0823 -176.542 3.3594 -178.2907 3.1003 -0.0492 -178.6582 178.1629 -2.5452 -0.0965 179.1953 -0.3703 179.6527 -179.9072 0.1158 0.2014 -179.8218 -179.6704 0.3064 0.232 -179.4792 178.8379 -0.8732 0.0609 179.7315 -179.2315 0.4391 -0.2695 -179.9322 179.4404 -0.2223 0.1202 179.7828 -179.5494 0.1133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 162 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= 8390 LenP2D= 27222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 8.93D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00385 0.01462 0.01614 0.01799 0.01923 0.01926 0.01942 0.01979 0.02042 0.02066 0.02081 0.02097 0.02103 0.02106 0.02107 0.02111 0.02117 0.02133 0.03276 0.03963 0.04336 0.05865 0.06982 0.14865 0.15733 0.15996 0.15997 0.16000 0.16001 0.16004 0.16077 0.17153 0.21373 0.21977 0.22058 0.22406 0.23617 0.24463 0.24719 0.24970 0.25003 0.25037 0.25314 0.25667 0.27456 0.30805 0.34818 0.34828 0.34861 0.34910 0.35048 0.35110 0.36301 0.36434 0.37393 0.38174 0.38815 0.40813 0.41360 0.41652 0.42072 0.42640 0.45118 0.45321 0.45579 0.45767 0.46007 0.46928 0.47824 0.49163 0.49533 0.51082 0.51579 0.56394 RFO step: Lambda=-1.13166126D-07. 1 2 0.00109851 0.00000057 0.00000048 0.00000035 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 3.41392 3.41458 2.67917 2.74026 2.62489 2.61525 2.53649 2.63045 2.52951 2.57552 2.56582 2.68172 2.72211 2.66864 2.66789 2.66362 2.05667 2.68217 2.05564 2.05601 2.66460 2.06834 2.67040 2.06962 2.67439 2.06941 2.67033 2.06956 2.06970 2.25723 1.88794 2.13565 2.00970 2.00688 1.95847 1.87478 2.20716 2.19791 2.09543 2.07732 2.10914 1.90716 2.09839 2.27696 1.88506 2.15828 2.23956 1.86981 2.19322 2.22014 2.13643 2.11077 2.03583 2.08378 2.09098 2.10840 2.08449 2.08912 2.10929 2.09933 2.08809 2.09576 2.09719 2.08848 2.09747 2.09235 2.09521 2.09562 2.03802 2.01760 2.22756 2.03479 2.02117 2.22722 3.06360 -0.16181 -0.00409 3.05369 -1.08936 2.10624 1.96908 -1.11851 -0.00009 3.10600 -3.07401 0.03208 -0.01336 -3.13509 -3.13366 0.00907 0.00655 3.12908 -3.13708 0.00624 3.13304 -0.01027 -3.13858 0.00189 0.00668 3.12455 -3.05166 0.06620 -0.07146 3.08890 2.97132 -0.15151 -3.10142 0.04783 -0.01483 3.13441 3.09477 -0.07262 0.00762 3.12342 0.00422 3.14023 -3.09705 0.03896 -0.00671 3.14058 -3.12313 0.02416 0.01205 -3.13229 -3.13727 0.00157 0.00240 3.13291 -3.11309 0.01742 -0.00222 -3.14117 -3.14105 0.00319 -0.00507 3.13388 -3.13553 0.00342 -0.00003 -0.00002 0.00003 0.00002 -0.00007 -0.00006 -0.00003 0.00000 -0.00004 0.00006 0.00003 0.00002 0.00002 0.00001 0.00002 0.00003 0.00002 0.00003 0.00002 0.00003 0.00003 0.00001 0.00004 0.00001 0.00004 0.00001 0.00004 0.00001 0.00001 -0.00004 0.00002 0.00001 0.00002 0.00000 -0.00005 -0.00002 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00002 0.00001 0.00005 0.00002 0.00002 -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 0.00006 0.00007 -0.00001 0.00008 -0.00004 0.00006 -0.00004 0.00003 -0.00003 0.00002 0.00001 0.00002 -0.00007 -0.00004 -0.00005 0.00005 -0.00003 -0.00007 -0.00001 -0.00003 -0.00002 0.00000 -0.00003 -0.00002 -0.00004 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00002 0.00008 0.00002 0.00000 0.00000 0.00003 -0.00010 0.00010 -0.00009 0.00004 0.00005 0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00001 0.00002 0.00001 -0.00003 -0.00003 0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00074 0.00116 0.00020 0.00062 -0.00312 -0.00326 -0.00251 -0.00265 0.00039 0.00024 -0.00011 -0.00026 -0.00011 0.00020 0.00014 -0.00003 0.00013 -0.00017 -0.00017 -0.00001 0.00004 -0.00012 -0.00003 0.00014 -0.00070 0.00001 -0.00111 -0.00040 0.00029 0.00059 0.00079 0.00108 -0.00015 -0.00007 0.00000 0.00007 0.00021 0.00028 0.00007 0.00014 -0.00082 -0.00031 -0.00065 -0.00014 0.00093 0.00041 0.00018 -0.00034 -0.00005 0.00000 -0.00012 -0.00008 -0.00008 -0.00001 -0.00016 -0.00009 0.00003 0.00003 -0.00001 -0.00002 0.00003 0.00004 -0.00004 -0.00004 -0.00017 -0.00014 0.00005 0.00000 -0.00011 -0.00014 -0.00002 -0.00001 -0.00004 0.00012 0.00008 0.00004 0.00004 0.00003 0.00006 0.00001 0.00006 0.00006 0.00003 0.00007 0.00007 0.00001 0.00008 0.00003 0.00008 0.00002 0.00008 0.00002 0.00003 -0.00014 0.00011 0.00003 0.00005 0.00005 -0.00014 -0.00012 0.00020 -0.00011 0.00004 -0.00003 -0.00002 0.00000 0.00009 -0.00010 0.00006 -0.00008 0.00003 -0.00005 -0.00003 0.00008 -0.00004 0.00007 -0.00003 0.00001 0.00002 -0.00003 0.00003 -0.00001 -0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00010 -0.00012 0.00002 0.00007 -0.00013 0.00006 0.00006 -0.00035 0.00015 -0.00026 0.00157 0.00173 0.00147 0.00163 0.00003 -0.00018 0.00012 -0.00009 -0.00013 -0.00014 0.00026 0.00017 -0.00003 -0.00001 0.00011 0.00018 -0.00008 -0.00015 -0.00013 -0.00004 -0.00027 -0.00016 0.00012 0.00023 -0.00008 -0.00009 -0.00056 -0.00058 0.00003 0.00000 -0.00014 -0.00016 -0.00007 -0.00014 0.00009 0.00003 -0.00020 -0.00002 0.00003 0.00022 0.00029 0.00010 0.00017 -0.00002 0.00008 0.00006 0.00010 0.00008 0.00002 -0.00004 0.00009 0.00002 0.00003 0.00001 0.00006 0.00003 -0.00009 -0.00006 -0.00002 0.00000 -0.00011 -0.00007 0.00004 0.00008 -0.00014 -0.00008 -0.00006 0.00002 -0.00007 0.00014 0.00009 0.00006 -0.00003 -0.00001 0.00001 0.00006 0.00003 -0.00001 0.00002 0.00004 0.00006 0.00001 0.00004 0.00001 0.00003 0.00001 0.00006 0.00001 0.00002 -0.00016 0.00009 0.00011 0.00007 0.00005 -0.00014 -0.00009 0.00010 -0.00001 -0.00005 0.00002 0.00003 0.00000 0.00009 -0.00010 0.00004 -0.00003 0.00002 -0.00002 -0.00002 0.00004 -0.00007 0.00007 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00007 -0.00011 0.00004 0.00006 -0.00011 0.00005 0.00081 0.00081 0.00035 0.00035 -0.00155 -0.00153 -0.00104 -0.00102 0.00043 0.00006 0.00002 -0.00035 -0.00024 0.00006 0.00040 0.00014 0.00010 -0.00018 -0.00006 0.00018 -0.00003 -0.00027 -0.00016 0.00010 -0.00098 -0.00015 -0.00099 -0.00016 0.00021 0.00049 0.00022 0.00050 -0.00012 -0.00007 -0.00014 -0.00009 0.00013 0.00015 0.00016 0.00017 -0.00103 -0.00033 -0.00062 0.00008 0.00123 0.00052 0.00035 -0.00036 0.00003 0.00005 -0.00002 0.00000 -0.00006 -0.00005 -0.00007 -0.00006 0.00007 0.00004 0.00004 0.00002 -0.00005 -0.00002 -0.00006 -0.00004 3.41381 3.41451 2.67921 2.74033 2.62475 2.61517 2.53643 2.63047 2.52944 2.57566 2.56591 2.68178 2.72209 2.66864 2.66790 2.66368 2.05670 2.68217 2.05566 2.05605 2.66465 2.06834 2.67044 2.06963 2.67442 2.06943 2.67038 2.06958 2.06972 2.25706 1.88802 2.13575 2.00976 2.00693 1.95833 1.87469 2.20726 2.19790 2.09538 2.07734 2.10918 1.90716 2.09848 2.27686 1.88510 2.15825 2.23958 1.86979 2.19320 2.22019 2.13636 2.11084 2.03582 2.08378 2.09099 2.10840 2.08447 2.08913 2.10929 2.09932 2.08809 2.09577 2.09717 2.08849 2.09746 2.09236 2.09522 2.09560 2.03809 2.01749 2.22760 2.03485 2.02106 2.22728 3.06440 -0.16100 -0.00374 3.05404 -1.09091 2.10471 1.96804 -1.11952 0.00034 3.10606 -3.07399 0.03173 -0.01361 -3.13503 -3.13325 0.00921 0.00665 3.12889 -3.13714 0.00642 3.13301 -0.01054 -3.13874 0.00198 0.00570 3.12440 -3.05265 0.06604 -0.07125 3.08939 2.97154 -0.15100 -3.10154 0.04776 -0.01497 3.13432 3.09491 -0.07247 0.00778 3.12359 0.00320 3.13990 -3.09767 0.03904 -0.00548 3.14110 -3.12278 0.02380 0.01208 -3.13224 -3.13729 0.00158 0.00234 3.13286 -3.11316 0.01736 -0.00215 -3.14113 -3.14100 0.00320 -0.00513 3.13385 -3.13559 0.00339 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000019 0.005086 0.001099 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.029785e-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 R27 R28 R29 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 13 13 14 14 15 15 16 16 17 18 19 7 8 9 12 19 12 18 18 19 10 12 13 14 11 20 11 21 22 15 23 16 24 17 25 17 26 27 1.8066 1.8069 1.4178 1.4501 1.389 1.3839 1.3423 1.392 1.3386 1.3629 1.3578 1.4191 1.4405 1.4122 1.4118 1.4095 1.0883 1.4193 1.0878 1.088 1.41 1.0945 1.4131 1.0952 1.4152 1.0951 1.4131 1.0952 1.0952 -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|-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 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 7 7 8 12 12 18 3 3 10 3 3 13 3 3 11 7 7 11 9 9 10 4 4 5 8 8 15 8 8 16 13 13 17 14 14 17 15 15 16 1 1 5 2 2 4 3 3 3 4 5 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 8 9 9 19 18 19 10 12 12 13 14 14 11 20 20 11 21 21 10 22 22 5 7 7 15 23 23 16 24 24 17 25 25 17 26 26 16 27 27 5 6 6 4 6 6 129.3296 108.1708 122.3635 115.1472 114.9859 112.2123 107.4169 126.4611 125.9312 120.0595 119.0218 120.8451 109.2723 120.229 130.4601 108.0063 123.6602 128.3173 107.1323 125.6621 127.2047 122.4085 120.9381 116.6443 119.3919 119.8041 120.8025 119.4323 119.6978 120.8531 120.2828 119.6389 120.0781 120.1599 119.6609 120.1762 119.8829 120.0465 120.0704 116.7699 115.6 127.63 116.5849 115.8045 127.6106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 9 7 7 9 9 7 7 8 8 19 19 12 12 18 18 12 12 19 19 18 18 3 3 12 12 3 3 10 10 3 3 14 14 3 3 13 13 3 3 20 20 7 7 21 21 8 8 23 23 8 8 24 24 13 13 25 25 14 14 26 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 7 7 8 8 8 8 9 9 9 9 12 12 19 19 12 12 18 18 18 18 19 19 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 10 12 10 12 13 14 13 14 11 20 11 20 5 7 2 6 4 7 1 6 1 5 2 4 11 21 11 21 4 5 4 5 15 23 15 23 16 24 16 24 10 22 10 22 9 22 9 22 17 25 17 25 17 26 17 26 16 27 16 27 15 27 15 175.5312 -9.2712 -0.2342 174.9634 -62.4157 120.6786 112.8199 -64.0858 -0.0051 177.9607 -176.1278 1.838 -0.7657 -179.6272 -179.5452 0.5198 0.3753 179.2828 -179.7415 0.3577 179.51 -0.5882 -179.8273 0.1081 0.3827 179.0233 -174.8474 3.7933 -4.0944 176.9809 170.244 -8.6807 -177.6981 2.7403 -0.8497 179.5887 177.3174 -4.1607 0.4367 178.9586 0.2419 179.9219 -177.4478 2.2321 -0.3845 179.942 -178.9424 1.3841 0.6907 -179.467 -179.7521 0.0902 0.1375 179.5026 -178.3669 0.9982 -0.1271 -179.9757 -179.9687 0.1826 -0.2907 179.5579 -179.6526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 283.0718999999998 AuxInfo=1/0/N:17,15,16,11,13,14,10,9,8,7,12,18,19,1,2,5,4,6,3/E:(2,3)(5,6)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:27ClClNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3;s3;s3;s7;s9s10;s4s5s7;s8;s8;s13;s14;s15s16;s1s5s6;s2s4s6;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.261150 0.000000 6.387010 5.441750 0.000000 4.433584 2.630865 3.000961 0.000000 2.630685 4.435519 3.761867 2.422341 0.000000 2.632510 2.633321 5.209612 2.427214 2.428428 0.000000 5.043676 5.086210 1.416052 2.456176 2.415522 4.217414 0.000000 7.050094 4.875917 1.446136 2.942975 4.538379 5.362064 2.570677 0.000000 7.264820 6.826458 1.386703 4.344356 4.659714 6.429352 2.275186 2.497122 0.000000 5.322457 6.406191 2.277828 3.787083 2.913627 5.161260 1.416546 3.690830 2.272663 0.000000 6.727866 7.337733 2.268370 4.720443 4.281302 6.419368 2.285387 3.658840 1.406616 1.407108 0.000000 3.906473 3.902943 2.556676 1.381617 1.387263 2.774744 1.443144 3.167672 3.675224 2.549412 3.684618 0.000000 7.218682 4.392184 2.465477 2.942738 4.876338 5.277924 3.282982 1.403216 3.521471 4.486968 4.595553 3.524658 0.000000 7.883629 5.385608 2.453117 3.806073 5.452820 6.124595 3.581281 1.404179 3.162985 4.593245 4.398815 4.134010 2.448061 0.000000 8.190384 4.463351 3.736532 3.799781 6.013359 5.976784 4.602503 2.410904 4.725455 5.847584 5.905437 4.677560 1.397391 2.808321 0.000000 8.778578 5.438411 3.728396 4.497624 6.486750 6.731835 4.818356 2.411796 4.466246 5.928767 5.754366 5.149459 2.809550 1.396726 2.425738 0.000000 8.919294 5.006710 4.227114 4.496757 6.730838 6.667173 5.234105 2.781384 5.108478 6.456989 6.392230 5.377892 2.426162 2.425331 1.398789 1.399232 0.000000 1.705985 3.880987 4.887224 2.727614 1.360725 1.373989 3.646475 5.407579 5.919666 4.273308 5.632645 2.336534 5.544002 6.255727 6.494501 7.108117 7.215889 0.000000 3.876612 1.707125 4.360038 1.363864 2.728396 1.369514 3.674878 4.230804 5.689564 4.884470 5.960098 2.335601 4.045974 4.962887 4.639326 5.452832 5.310814 2.306108 0.000000 8.324516 7.502046 2.167673 5.158028 5.708919 7.365217 3.303252 2.785764 1.077626 3.324748 2.243991 4.653854 3.773347 3.154628 4.782713 4.314377 5.005644 6.940947 6.520285 0.000000 4.764776 6.780570 3.316064 4.257715 2.722811 5.136096 2.214933 4.690175 3.319522 1.077646 2.230744 2.894384 5.403269 5.592238 6.766755 6.917357 7.423189 4.031896 5.145855 4.345336 0.000000 7.424768 8.398130 3.302149 5.774391 5.123254 7.368396 3.324350 4.642428 2.212575 2.218985 1.072762 4.682426 5.575579 5.286278 6.863528 6.631834 7.317255 6.483943 6.988216 2.708389 2.696309 0.000000 6.811377 4.402419 2.694298 2.879912 4.555154 5.010911 3.180733 2.169902 3.704175 4.298140 4.548065 3.327728 1.090005 3.434033 2.166915 3.899388 3.417301 5.204335 3.906617 4.102345 5.108111 5.506197 0.000000 8.017504 6.053472 2.675610 4.319227 5.599695 6.502777 3.710680 2.171521 3.077569 4.495191 4.189895 4.402560 3.434132 1.089277 3.897529 2.163936 3.414980 6.483580 5.472822 3.035977 5.459659 4.975036 4.332256 0.000000 8.556285 4.537166 4.617114 4.318432 6.549443 6.263477 5.356560 3.400499 5.604283 6.600083 6.723169 5.289895 2.155276 3.898216 1.089925 3.412875 2.161048 6.897820 4.952437 5.673901 7.463683 7.672223 2.492095 4.987399 0.000000 9.538041 6.145017 4.605589 5.380614 7.309411 7.503698 5.684475 3.401689 5.212645 6.727998 6.486219 6.019630 3.899278 2.155341 3.412486 1.089747 2.161053 7.901532 6.255712 4.961387 7.705708 7.301009 4.989086 2.489434 4.311532 0.000000 9.768694 5.455531 5.316471 5.380389 7.692734 7.401801 6.304620 3.870761 6.172456 7.543257 7.472815 6.365671 3.411256 3.410445 2.159293 2.159567 1.089380 8.074584 6.035991 6.005015 8.501799 8.384369 4.315464 4.312828 2.487149 2.486929 0.000000 0.4398212 0.2401222 0.1630976 -14.03156 -10.04401 -10.04322 -10.01705 -9.96233 -9.95839 -9.95178 -9.92139 -9.91982 -9.91794 -9.91657 -9.91618 -9.91407 -9.91094 -9.21186 -9.21052 -7.03749 -7.03618 -7.02436 -7.02300 -7.02221 -7.02086 -0.97428 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0.59150 0.60303 0.61128 0.62142 0.63093 0.63467 0.64617 0.65881 0.66183 0.66437 0.69477 0.69666 0.69779 0.70660 0.72133 0.72925 0.74698 0.77161 0.77713 0.80295 0.83450 0.84501 0.85372 0.89322 0.91047 0.91514 0.92375 0.92974 0.95498 0.97689 1.01718 1.02215 1.05652 1.07987 1.09204 1.11231 1.12539 1.14526 1.16821 1.19301 1.23019 1.24921 1.31425 1.34358 1.38302 1.40396 1.48043 1.50612 1.53022 5.84589 5.85823 5.86886 5.87636 5.88401 5.88772 8.81416 8.90287 22.28932 22.34665 22.39657 22.40585 22.45310 22.52141 22.54722 22.55866 22.62656 22.66495 22.67101 22.73095 22.77416 31.45458 31.48332 31.52305 31.54634 217.72525 217.82959 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 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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 N 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 N 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 0.74384 1.22400 0.97492 1.00895 1.10351 0.89124 1.78397 1.80320 1.80113 0.22793 0.22640 0.22729 0.69399 0.93933 0.90428 0.52482 0.90290 0.92396 0.74384 1.22400 0.97493 1.00895 1.10313 0.89255 1.80315 1.78402 1.80112 0.22640 0.22793 0.22730 0.93865 0.69456 0.90413 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0.81413 0.75718 0.51249 0.81464 0.88738 0.92040 0.13296 0.10964 0.08372 1.17438 0.81413 0.75605 0.51609 0.81929 0.87856 0.92432 0.19178 0.02409 0.11391 1.17439 0.81414 0.75680 0.52721 0.81986 0.89872 0.89977 0.19269 0.15725 -0.00192 1.17437 0.81423 0.78134 0.47167 0.86702 0.88998 0.80257 0.02949 0.25069 0.22438 1.17437 0.81424 0.78142 0.47251 0.89198 0.86624 0.80083 0.23970 0.02858 0.22260 0.51527 0.20670 0.51354 0.19553 0.51849 0.22015 0.51593 0.22470 0.51562 0.22636 0.51774 0.24662 0.51794 0.24755 0.51814 0.24601 -4.5432 1.2424 0.3169 4.7207 -125.1484 -116.6257 -117.7188 4.9766 -2.5015 1.2304 -5.3174 3.2053 2.1121 4.9766 -2.5015 1.2304 -188.5710 87.6987 22.8226 -88.3982 27.3190 24.4650 -55.2213 8.0607 4.8638 -3.7976 -5260.7776 -2589.7494 -363.8450 144.0924 183.8260 66.4329 -23.3655 207.0920 -21.1793 -1292.5070 -884.2048 -552.6333 -26.2570 78.3202 24.3566 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 0 283.0718999999998 AuxInfo=1/0/N:17,15,16,11,13,14,10,9,8,7,12,18,19,1,2,5,4,6,3/E:(2,3)(5,6)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:27ClClNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3;s3;s3;s7;s9s10;s4s5s7;s8;s8;s13;s14;s15s16;s1s5s6;s2s4s6;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.374888 0.000000 6.444886 5.490331 0.000000 4.505910 2.690238 2.996033 0.000000 2.689569 4.507546 3.759460 2.432646 0.000000 2.692391 2.691549 5.196784 2.422740 2.424250 0.000000 5.096828 5.146901 1.417755 2.457648 2.410593 4.204481 0.000000 7.146049 4.966539 1.450081 2.987665 4.568229 5.396115 2.592044 0.000000 7.315364 6.870257 1.389031 4.335663 4.654019 6.412692 2.273257 2.487671 0.000000 5.360483 6.462503 2.286552 3.785039 2.904662 5.143042 1.419103 3.707565 2.275958 0.000000 6.779749 7.396503 2.282237 4.724007 4.285719 6.412092 2.296443 3.666318 1.409528 1.419345 0.000000 3.971441 3.966230 2.551928 1.383931 1.391974 2.764687 1.440480 3.198357 3.668482 2.547145 3.691289 0.000000 7.238429 4.672866 2.479610 3.116338 4.848182 5.340068 3.285464 1.412185 3.521147 4.477459 4.592047 3.557528 0.000000 8.102829 5.375100 2.466224 3.805983 5.580688 6.199821 3.648369 1.411789 3.149692 4.658028 4.426437 4.207585 2.455980 0.000000 8.261246 4.795796 3.765343 3.993741 6.031994 6.090324 4.633355 2.436600 4.733075 5.862339 5.914750 4.744603 1.410044 2.828164 0.000000 9.033088 5.488521 3.759598 4.558075 6.639635 6.862192 4.901116 2.439411 4.465404 6.004504 5.789238 5.254416 2.830313 1.413115 2.447935 0.000000 9.104947 5.211882 4.266099 4.637946 6.834997 6.812792 5.302528 2.816822 5.119073 6.512559 6.421810 5.479317 2.450235 2.449523 1.415225 1.413076 0.000000 1.806570 3.926414 4.849947 2.699479 1.338558 1.362909 3.609877 5.407100 5.881766 4.238897 5.609285 2.302906 5.509087 6.342457 6.509413 7.233410 7.307560 0.000000 3.922853 1.806918 4.331662 1.342250 2.700686 1.357775 3.642470 4.262907 5.655037 4.844415 5.930732 2.301226 4.188438 4.980238 4.836686 5.542414 5.478147 2.258365 0.000000 8.379298 7.517189 2.153159 5.131865 5.704476 7.339049 3.300105 2.728268 1.088343 3.345163 2.272049 4.640477 3.732151 3.062769 4.735213 4.228244 4.942139 6.899859 6.472564 0.000000 4.767439 6.820571 3.329242 4.242892 2.691537 5.094852 2.215491 4.712141 3.337183 1.087800 2.261064 2.879980 5.390886 5.672463 6.780328 7.009650 7.487265 3.980021 5.085154 4.385319 0.000000 7.490827 8.470852 3.328689 5.793483 5.147420 7.378663 3.352774 4.656606 2.226801 2.250725 1.087994 4.707565 5.578206 5.313132 6.873349 6.661652 7.342964 6.482384 6.973921 2.750849 2.751779 0.000000 6.733433 4.792069 2.700367 3.115823 4.447298 5.061315 3.146883 2.174566 3.699376 4.248163 4.522957 3.334398 1.094517 3.443282 2.183299 3.924773 3.446745 5.109339 4.091536 4.075077 5.047242 5.489911 0.000000 8.276948 5.933559 2.677857 4.243568 5.755320 6.550654 3.781157 2.173624 3.058418 4.575232 4.225024 4.463476 3.443192 1.095196 3.923086 2.187174 3.446886 6.583756 5.419686 2.942658 5.560844 5.010163 4.339341 0.000000 8.573679 4.999328 4.647643 4.560147 6.533265 6.390390 5.376577 3.428741 5.614796 6.599429 6.725298 5.352455 2.171329 3.923249 1.095087 3.440918 2.180718 6.889710 5.207752 5.636362 7.455823 7.674097 2.512106 5.018133 0.000000 9.855360 6.130908 4.637969 5.415081 7.503497 7.649981 5.780421 3.431324 5.210529 6.820612 6.527499 6.136740 3.925468 2.174392 3.441988 1.095164 2.179897 8.066589 6.330293 4.869001 7.820960 7.334498 5.019918 2.516814 4.348282 0.000000 9.974592 5.688414 5.361310 5.536448 7.811041 7.573650 6.380386 3.912050 6.187710 7.605245 7.506333 6.478729 3.441517 3.441800 2.180506 2.178826 1.095240 8.186835 6.232569 5.944664 8.572954 8.411846 4.351972 4.353567 2.512453 2.512359 0.000000 0.4361032 0.2313874 0.1594878 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= 215 215 215 215 215 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 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= 8357 LenP2D= 27065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 9.52D-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= 215 215 215 215 215 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1637.83437754042 -1637.80782111083 0.026556429587 -1638.09968531132 -0.291864200492 -1638.10098815800 -0.001302846680 -1638.15149297818 -0.050504820179 -1638.15629178067 -0.004798802487 -1638.15653834711 -0.000246566445 -1638.15663681710 -0.000098469988 -1638.15664331339 -0.000006496288 -1638.15654019006 0.000103123327 -1638.15653976624 0.000000423820 -1638.15654045626 -0.000000690021 -1638.15654090189 -0.000000445625 -1638.15654094559 -0.000000043703 -1638.15654094813 -0.000000002540 -1638.15654094820 -0.000000000070 -1638.15654094828 -0.000000000076 -1638.15654094829 -0.000000000018 -1638.15654095 18 1.632744470512e+03 -6.953011425242e+03 2.133935141009e+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= 402653184 MDV= 96116184 LenX= 96116184 LenY= 96066459 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. -1.78743582e+00 4.88779228e-01 1.24670255e-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 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.039506354 0.010177181 -0.001260764 -0.010057601 -0.039383448 -0.000506656 0.000717023 -0.002383132 -0.000326173 0.004204840 -0.009863839 0.001022961 0.010050905 -0.000771452 -0.000338968 0.000361398 -0.001449484 0.000025051 0.002075611 0.001456832 -0.001383758 0.002697802 0.007893349 -0.000621332 0.007950199 0.001362646 0.000296661 0.002053761 -0.004548043 0.000045533 -0.003966864 -0.002338657 0.000832230 0.005763868 -0.008380299 -0.000466162 0.001587068 0.003006154 -0.003153600 0.002173771 0.006537208 0.000602671 0.000768164 -0.004888011 -0.009552394 -0.006363745 -0.004292275 0.008691985 -0.006088007 -0.008851155 0.002253164 -0.059217217 -0.009615897 0.001693792 0.010762345 0.058835809 0.000883712 -0.007800158 -0.003119140 0.000378997 0.007259173 0.001209125 -0.000581291 -0.002494356 0.011053256 -0.000069620 0.000928575 0.001710322 -0.001527501 0.001451964 0.003201232 0.002207335 -0.000270085 -0.002162594 -0.002788773 -0.001818156 -0.000905435 0.003263974 -0.002236632 -0.003490252 0.000378927 0.059217217 0.012059772 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1638.16740101253 -1638.16748444642 -0.000083433885 -1638.16748328914 0.000001157277 -1638.16753482993 -0.000051540792 -1638.16753489207 -0.000000062135 -1638.16753485925 0.000000032815 -1638.16753527298 -0.000000413722 -1638.16753528922 -0.000000016240 -1638.16753528954 -0.000000000323 -1638.16753528974 -0.000000000197 -1638.16753528970 0.000000000033 -1638.16753529 11 1.632266192529e+03 -6.921066625845e+03 2.118179505918e+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= 402653184 MDV= 96116184 LenX= 96116184 LenY= 96066459 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. (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 -100.720364 -100.719582 -14.084819 -14.044535 -14.041267 -14.041058 -10.049097 -10.048324 -10.024906 -9.969723 -9.964787 -9.958777 -9.927676 -9.926691 -9.925455 -9.924433 -9.923677 -9.922828 -9.920085 -9.199342 -9.198571 -7.025393 -7.024638 -7.011963 -7.011154 -7.010129 -7.009374 -0.986603 -0.937770 -0.877783 -0.870902 -0.802812 -0.782525 -0.781730 -0.751448 -0.717599 -0.695724 -0.680418 -0.635129 -0.615858 -0.585660 -0.571952 -0.555342 -0.531708 -0.523275 -0.517899 -0.466735 -0.454221 -0.447443 -0.433708 -0.425529 -0.415574 -0.405797 -0.400456 -0.395583 -0.386732 -0.374098 -0.367397 -0.357638 -0.345871 -0.337168 -0.334924 -0.331905 -0.321580 -0.287489 -0.281050 -0.279002 -0.272921 -0.261086 -0.247467 -0.244352 -0.240912 -0.227531 -0.221920 -0.117942 -0.100758 -0.059592 -0.055558 -0.040645 -0.020784 -0.007451 0.005500 0.056894 0.071200 0.075335 0.097772 0.103786 0.115437 0.118721 0.124570 0.127103 0.130131 0.139570 0.145481 0.156974 0.168150 0.176897 0.192471 0.194570 0.198669 0.217945 0.219942 0.228537 0.240029 0.244498 0.252801 0.264267 0.268488 0.273461 0.287098 0.296785 0.304824 0.306460 0.311673 0.318338 0.323536 0.327314 0.334344 0.340392 0.349772 0.351252 0.359940 0.368856 0.370959 0.381001 0.387870 0.393517 0.396020 0.402180 0.410512 0.415583 0.418490 0.433809 0.441830 0.449801 0.450236 0.466598 0.474851 0.482374 0.501308 0.518229 0.526744 0.548094 0.554112 0.572065 0.581422 0.585503 0.599339 0.601913 0.606910 0.617777 0.624767 0.639324 0.659689 0.664388 0.665833 0.685620 0.696825 0.699233 0.710030 0.715008 0.725218 0.742251 0.757587 0.770800 0.798963 0.819000 0.843945 0.852751 0.885507 0.904350 0.916689 0.919384 0.923463 0.944752 0.972256 1.000659 1.014593 1.040858 1.065042 1.082899 1.105784 1.117319 1.143537 1.163366 1.177762 1.219338 1.243413 1.302554 1.341010 1.377729 1.394204 1.470943 1.503118 1.524276 5.855575 5.867034 5.876277 5.885729 5.890486 5.895935 8.780572 8.873464 22.283906 22.342017 22.395724 22.405693 22.443374 22.513268 22.540783 22.550550 22.615307 22.652043 22.663719 22.719314 22.753854 31.449842 31.473981 31.517539 31.537188 217.679731 217.787297 137.016756 137.016755 22.044861 22.044992 22.044491 22.044182 15.956416 15.956370 15.955419 15.956065 15.954318 15.955725 15.954515 15.954468 15.955950 15.955878 15.956215 15.954627 15.955441 21.398138 21.398115 20.478469 20.478440 20.496899 20.496933 20.498957 20.498910 1.816499 1.843641 2.157679 2.102567 1.525799 2.794875 2.857676 1.651004 1.760727 1.620334 1.743950 1.903570 2.301250 1.619606 1.466759 1.563830 1.728185 1.689705 1.321037 1.214187 1.795134 1.200838 1.366325 1.385494 1.751143 2.153114 1.364624 1.196889 1.295040 1.367104 1.435651 1.574498 1.305512 1.660854 1.523621 1.592500 1.369181 2.346294 2.428031 2.317330 2.244572 1.384216 1.428607 2.077314 1.551646 1.557963 1.398416 1.785268 1.998264 1.503155 1.402354 3.107700 1.886817 2.979330 1.712345 2.153944 1.464732 1.676157 1.464166 1.674983 1.170425 1.143103 1.194110 1.367377 1.257257 1.331940 1.455869 2.303474 1.795462 1.953082 1.944866 1.222020 1.130271 1.192271 1.388763 1.517462 1.392329 1.445789 1.680814 1.736822 1.373509 1.877854 1.490894 1.698968 1.413946 1.734380 1.477865 1.591677 1.820281 1.479863 1.613244 1.718066 1.776139 1.721337 1.644449 1.747647 1.780156 1.628556 2.402857 2.000940 1.758463 2.261690 1.798938 2.079341 2.033163 2.261692 2.371906 2.055170 2.128728 2.636430 1.921633 2.221774 1.975835 2.648806 3.496129 2.192788 2.459013 2.321651 2.167365 2.480260 2.573955 2.757171 3.022573 2.074485 2.778314 2.393274 2.471244 2.343577 2.845539 2.907472 2.973308 2.977026 2.763225 2.654618 2.714774 2.400564 2.527137 2.470245 2.473294 2.492717 2.546733 2.751383 2.719495 2.906738 2.714570 2.777500 2.756496 2.909839 2.600121 2.830613 2.947775 3.040450 2.752814 2.986001 3.128539 3.009261 3.469050 2.773670 3.050499 2.727570 2.746343 2.780836 3.845175 4.079739 2.924722 2.965023 4.237110 4.190025 16.517403 16.516114 16.514521 16.581547 16.521612 16.576260 34.851893 34.905250 57.406397 57.404316 57.401541 57.400355 57.407478 57.406540 57.405590 57.402926 57.392568 57.396104 57.394545 57.385715 57.382110 80.074642 80.070215 80.070751 80.069180 561.906254 562.024089 1.632266192529D+03 PT3607.600S 2018-03-28T23:04:58.000+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 N N N N C C C C C C C C C C C C C H H H H H H H H 0.094322 0.091283 -0.288808 0.005149 0.014390 0.093421 0.271110 0.468187 -0.225712 -0.349770 -0.283035 0.043797 -0.349596 -0.381814 -0.206923 -0.212599 -0.238916 -0.305732 -0.292453 0.278028 0.290935 0.261363 0.259367 0.258013 0.235634 0.234508 0.235852 0.00000 -14.04106 -10.04910 -10.04832 -10.02491 -9.96972 -9.96479 -9.95878 -9.92768 -9.92669 -9.92546 -9.92443 -9.92368 -9.92283 -9.92009 -9.19934 -9.19857 -7.02539 -7.02464 -7.01196 -7.01115 -7.01013 -7.00937 -0.98660 -0.93777 -0.87778 -0.87090 -0.80281 -0.78253 -0.78173 -0.75145 -0.71760 -0.69572 -0.68042 -0.63513 -0.61586 -0.58566 -0.57195 -0.55534 -0.53171 -0.52327 -0.51790 -0.46673 -0.45422 -0.44744 -0.43371 -0.42553 -0.41557 -0.40580 -0.40046 -0.39558 -0.38673 -0.37410 -0.36740 -0.35764 -0.34587 -0.33717 -0.33492 -0.33190 -0.32158 -0.28749 -0.28105 -0.27900 -0.27292 -0.26109 -0.24747 -0.24435 -0.24091 -0.22753 -0.22192 -0.11794 -0.10076 -0.05959 -0.05556 -0.04064 -0.02078 -0.00745 0.00550 0.05689 0.07120 0.07533 0.09777 0.10379 0.11544 0.11872 0.12457 0.12710 0.13013 0.13957 0.14548 0.15697 0.16815 0.17690 0.19247 0.19457 0.19867 0.21794 0.21994 0.22854 0.24003 0.24450 0.25280 0.26427 0.26849 0.27346 0.28710 0.29679 0.30482 0.30646 0.31167 0.31834 0.32354 0.32731 0.33434 0.34039 0.34977 0.35125 0.35994 0.36886 0.37096 0.38100 0.38787 0.39352 0.39602 0.40218 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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 N 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 N 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 0.74386 1.22397 0.97519 1.00935 1.10117 0.90392 1.78364 1.80277 1.80056 0.22860 0.22691 0.22770 0.68142 0.92818 0.89270 0.58598 0.92597 0.93247 0.74386 1.22397 0.97520 1.00934 1.10107 0.90440 1.80316 1.78305 1.80076 0.22688 0.22865 0.22768 0.93307 0.67383 0.89533 0.93371 0.57509 0.93595 1.15919 0.83097 0.82485 0.76071 0.97569 0.99192 1.11708 0.11204 0.09965 0.41688 1.15973 0.83025 0.88760 0.73557 1.12651 0.92348 0.88784 0.22658 -0.11117 0.28759 1.15974 0.83027 0.88934 0.73362 0.91717 1.13305 0.88321 -0.10415 0.24009 0.27558 1.15978 0.83028 0.89378 0.72036 1.02497 1.01505 0.88639 0.04508 0.02891 0.26279 1.17428 0.81403 0.75469 0.36452 0.79503 0.93059 0.88178 -0.10743 -0.09132 0.21313 1.17437 0.81404 0.76479 0.33376 0.82443 0.81421 0.93685 0.09420 -0.05728 -0.16917 1.17441 0.81417 0.76804 0.46292 0.95854 0.81430 0.80620 0.15258 0.02592 0.22885 1.17438 0.81409 0.75519 0.55727 0.95401 0.89157 0.76777 0.13464 0.06306 0.22943 1.17434 0.81423 0.74971 0.52022 0.88349 0.94475 0.80322 -0.02026 0.15852 0.25455 1.17447 0.81394 0.78477 0.34383 0.88598 0.88657 0.76590 0.04591 0.04466 0.21098 1.17439 0.81403 0.75725 0.53279 0.82892 0.87479 0.90906 0.18885 0.09971 0.17474 1.17438 0.81406 0.75383 0.54578 0.82649 0.88649 0.90424 0.17202 0.13979 0.15423 1.17442 0.81415 0.75740 0.52423 0.81373 0.87394 0.91631 0.12589 0.10969 0.09215 1.17442 0.81415 0.75627 0.52869 0.82131 0.86484 0.91758 0.18714 0.04208 0.10599 1.17443 0.81417 0.75676 0.53922 0.82251 0.88735 0.89080 0.18822 0.16097 0.00017 1.17441 0.81422 0.77365 0.51275 0.84418 0.88709 0.79563 0.04270 0.24256 0.20887 1.17441 0.81422 0.77377 0.51338 0.88884 0.84339 0.79458 0.24192 0.03398 0.21037 0.51101 0.21658 0.50857 0.20313 0.51125 0.23272 0.51402 0.23327 0.51302 0.23311 0.51495 0.25144 0.51506 0.25211 0.51505 0.25069 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 N N N N C C C C C C C C C C C C C H H H H H H H H 0.025621 0.025014 -0.288980 0.046030 0.042066 0.132602 0.270702 0.469809 -0.205948 -0.341427 -0.282775 0.042999 -0.354522 -0.371294 -0.201896 -0.212479 -0.234605 -0.296065 -0.288861 0.272409 0.288298 0.256033 0.252708 0.253867 0.233611 0.232829 0.234255 0.00000 -2.14056454e+00 7.05366200e-01 1.50731160e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4408 1.7929 0.3831 5.7414 -127.7574 -117.7914 -118.2878 5.9852 -1.3863 2.7758 -6.4786 3.4875 2.9911 5.9852 -1.3863 2.7758 -224.9669 95.6405 17.6368 -94.0410 22.5512 29.2089 -60.6942 7.4610 3.7376 -2.4093 -5531.9227 -2597.7645 -420.2166 153.1789 256.8578 68.9065 61.9198 278.8640 63.8872 -1314.1044 -923.5385 -560.8746 10.4575 101.9346 22.5527 0 -1638.1675353 7.468E-9 3.973E-5 -4.8166641,2.5928499,2.2238142,4.4498213,-1.0306715,2.063735 C01 [X(C13H8Cl2N4)] -2.1405645 0.7053662 0.1507312 @ -0.000024941 -0.000017453 0.000007630 0.000018803 0.000013215 -0.000016405 -0.000071307 0.000130732 -0.000005058 0.000051266 0.000045328 0.000005973 0.000024211 -0.000025928 0.000011788 0.000059536 -0.000090840 -0.000013487 0.000006032 -0.000056307 -0.000050676 0.000031694 -0.000027297 0.000003302 0.000053077 -0.000099196 0.000075795 0.000009941 0.000005336 0.000113040 -0.000015190 0.000014142 -0.000094829 -0.000012389 -0.000066488 -0.000050414 0.000008909 0.000023112 -0.000004667 0.000002703 0.000015502 -0.000008213 0.000002265 -0.000016233 -0.000027824 -0.000014405 -0.000005761 0.000029004 -0.000010815 -0.000025111 -0.000013056 -0.000018495 0.000123258 0.000011626 -0.000071642 0.000033032 0.000031250 -0.000025931 0.000007465 0.000004828 0.000019317 0.000002165 0.000010790 -0.000019329 0.000032160 -0.000004874 0.000001730 0.000005134 -0.000009838 -0.000000876 0.000005181 0.000009413 0.000005568 -0.000003271 -0.000015967 -0.000005942 -0.000008697 0.000004639 -0.000003792 -0.000013178 -0.000003769 283.0718999999998 AuxInfo=1/0/N:17,15,16,11,13,14,10,9,8,7,12,18,19,1,2,5,4,6,3/E:(2,3)(5,6)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:27ClClNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3;s3;s3;s7;s9s10;s4s5s7;s8;s8;s13;s14;s15s16;s1s5s6;s2s4s6;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000285472 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H8Cl2N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.0718999999998 0 1 AuxInfo=1/0/N:17,15,16,11,13,14,10,9,8,7,12,18,19,1,2,5,4,6,3/E:(2,3)(5,6)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:27ClClNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3;s3;s3;s7;s9s10;s4s5s7;s8;s8;s13;s14;s15s16;s1s5s6;s2s4s6;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28609.inp" -scrdir="/scratch/" chk=000285472-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 000285472 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 14 14 14 14 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 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 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| 0.000175 0.000061 0.150324 0.031610 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.249976e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1532.4534333841 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 0 283.0718999999998 AuxInfo=1/0/N:17,15,16,11,13,14,10,9,8,7,12,18,19,1,2,5,4,6,3/E:(2,3)(5,6)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:27ClClNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3;s3;s3;s7;s9s10;s4s5s7;s8;s8;s13;s14;s15s16;s1s5s6;s2s4s6;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.374888 0.000000 6.444885 5.490331 0.000000 4.505909 2.690238 2.996033 0.000000 2.689569 4.507546 3.759461 2.432646 0.000000 2.692391 2.691549 5.196783 2.422740 2.424249 0.000000 5.096828 5.146901 1.417755 2.457648 2.410594 4.204481 0.000000 7.146049 4.966538 1.450082 2.987665 4.568229 5.396114 2.592044 0.000000 7.315364 6.870257 1.389031 4.335663 4.654020 6.412692 2.273256 2.487671 0.000000 5.360483 6.462503 2.286551 3.785039 2.904662 5.143041 1.419102 3.707564 2.275958 0.000000 6.779748 7.396503 2.282237 4.724007 4.285719 6.412092 2.296443 3.666318 1.409530 1.419345 0.000000 3.971440 3.966230 2.551928 1.383930 1.391975 2.764686 1.440480 3.198357 3.668482 2.547145 3.691290 0.000000 7.238429 4.672866 2.479611 3.116338 4.848182 5.340067 3.285464 1.412185 3.521147 4.477459 4.592048 3.557528 0.000000 8.102828 5.375099 2.466224 3.805982 5.580689 6.199820 3.648368 1.411789 3.149691 4.658027 4.426438 4.207585 2.455980 0.000000 8.261245 4.795795 3.765343 3.993741 6.031994 6.090324 4.633355 2.436599 4.733074 5.862338 5.914751 4.744602 1.410043 2.828164 0.000000 9.033087 5.488520 3.759598 4.558074 6.639635 6.862191 4.901116 2.439411 4.465403 6.004504 5.789239 5.254416 2.830313 1.413115 2.447935 0.000000 9.104946 5.211882 4.266100 4.637946 6.834997 6.812792 5.302529 2.816822 5.119072 6.512559 6.421810 5.479317 2.450235 2.449523 1.415225 1.413076 0.000000 1.806569 3.926414 4.849947 2.699479 1.338558 1.362908 3.609878 5.407100 5.881767 4.238897 5.609285 2.302906 5.509088 6.342456 6.509413 7.233410 7.307561 0.000000 3.922852 1.806918 4.331662 1.342251 2.700686 1.357775 3.642470 4.262907 5.655037 4.844414 5.930732 2.301226 4.188438 4.980238 4.836686 5.542414 5.478148 2.258365 0.000000 8.379298 7.517189 2.153159 5.131865 5.704476 7.339049 3.300105 2.728268 1.088343 3.345163 2.272050 4.640477 3.732152 3.062769 4.735212 4.228244 4.942139 6.899860 6.472564 0.000000 4.767439 6.820571 3.329242 4.242892 2.691538 5.094852 2.215491 4.712141 3.337183 1.087800 2.261064 2.879981 5.390887 5.672464 6.780328 7.009650 7.487265 3.980022 5.085154 4.385319 0.000000 7.490826 8.470852 3.328688 5.793483 5.147421 7.378662 3.352773 4.656606 2.226802 2.250725 1.087994 4.707565 5.578207 5.313133 6.873349 6.661652 7.342965 6.482384 6.973921 2.750849 2.751778 0.000000 6.733433 4.792068 2.700367 3.115823 4.447299 5.061314 3.146883 2.174565 3.699376 4.248163 4.522958 3.334397 1.094517 3.443282 2.183298 3.924773 3.446745 5.109339 4.091536 4.075078 5.047243 5.489911 0.000000 8.276947 5.933559 2.677857 4.243568 5.755320 6.550653 3.781157 2.173625 3.058418 4.575231 4.225024 4.463476 3.443192 1.095196 3.923086 2.187174 3.446887 6.583755 5.419685 2.942657 5.560844 5.010163 4.339341 0.000000 8.573679 4.999328 4.647644 4.560147 6.533266 6.390390 5.376577 3.428741 5.614795 6.599429 6.725298 5.352455 2.171328 3.923249 1.095087 3.440917 2.180718 6.889711 5.207752 5.636362 7.455823 7.674097 2.512106 5.018133 0.000000 9.855360 6.130908 4.637970 5.415081 7.503497 7.649981 5.780421 3.431324 5.210528 6.820611 6.527499 6.136740 3.925468 2.174392 3.441988 1.095164 2.179898 8.066589 6.330293 4.869000 7.820960 7.334499 5.019918 2.516815 4.348282 0.000000 9.974592 5.688414 5.361311 5.536448 7.811041 7.573650 6.380386 3.912049 6.187709 7.605245 7.506333 6.478729 3.441517 3.441800 2.180506 2.178826 1.095240 8.186836 6.232569 5.944664 8.572954 8.411847 4.351972 4.353568 2.512453 2.512359 0.000000 C13H8Cl2N4 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 0 283.0718999999998 AuxInfo=1/0/N:17,15,16,11,13,14,10,9,8,7,12,18,19,1,2,5,4,6,3/E:(2,3)(5,6)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:27ClClNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3;s3;s3;s7;s9s10;s4s5s7;s8;s8;s13;s14;s15s16;s1s5s6;s2s4s6;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4361032 0.2313875 0.1594878 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= 8357 LenP2D= 27065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 9.52D-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= 215 215 215 215 215 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1637.86791753048 -1637.82985675304 0.038060777443 -1638.11667200515 -0.286815252116 -1638.11564204956 0.001029955596 -1638.16285250519 -0.047210455633 -1638.16724799078 -0.004395485590 -1638.16743009630 -0.000182105517 -1638.16751298319 -0.000082886890 -1638.16751993433 -0.000006951143 -1638.16754811306 -0.000028178728 -1638.16754740634 0.000000706721 -1638.16754843220 -0.000001025866 -1638.16754874894 -0.000000316737 -1638.16754879431 -0.000000045372 -1638.16754879643 -0.000000002117 -1638.16754879657 -0.000000000139 -1638.16754879662 -0.000000000055 -1638.16754880 17 1.632266155414e+03 -6.921066574961e+03 2.118179437367e+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= 402653184 MDV= 96115824 LenX= 96115824 LenY= 96066099 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311920849. 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= 6.71D+02 1.77D+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= 1.62D+02 2.75D+00. 81 vectors produced by pass 2 Test12= 1.30D-14 1.19D-09 XBig12= 1.66D+00 2.16D-01. 81 vectors produced by pass 3 Test12= 1.30D-14 1.19D-09 XBig12= 3.36D-03 7.81D-03. 73 vectors produced by pass 4 Test12= 1.30D-14 1.19D-09 XBig12= 1.65D-06 1.24D-04. 20 vectors produced by pass 5 Test12= 1.30D-14 1.19D-09 XBig12= 1.86D-10 1.31D-06. 3 vectors produced by pass 6 Test12= 1.30D-14 1.19D-09 XBig12= 3.64D-14 4.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 420 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.137 -0.569 239.685 -13.846 -4.981 103.579 482.301 21.692 520.597 -43.462 -15.454 197.012 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1878.200S 2018-03-28T23:12:58.000+02:00 -100.72036 -100.71958 -14.08483 -14.04454 -14.04127 -14.04106 -10.04910 -10.04833 -10.02491 -9.96972 -9.96479 -9.95879 -9.92767 -9.92670 -9.92546 -9.92444 -9.92368 -9.92283 -9.92009 -9.19934 -9.19857 -7.02539 -7.02464 -7.01196 -7.01116 -7.01012 -7.00938 -0.98661 -0.93777 -0.87778 -0.87090 -0.80281 -0.78252 -0.78173 -0.75145 -0.71760 -0.69572 -0.68042 -0.63513 -0.61586 -0.58566 -0.57195 -0.55534 -0.53171 -0.52328 -0.51790 -0.46673 -0.45422 -0.44744 -0.43371 -0.42553 -0.41558 -0.40580 -0.40046 -0.39558 -0.38673 -0.37410 -0.36740 -0.35764 -0.34587 -0.33717 -0.33492 -0.33191 -0.32158 -0.28748 -0.28105 -0.27900 -0.27292 -0.26108 -0.24747 -0.24435 -0.24091 -0.22753 -0.22192 -0.11794 -0.10076 -0.05960 -0.05556 -0.04064 -0.02079 -0.00745 0.00550 0.05689 0.07120 0.07533 0.09777 0.10379 0.11544 0.11872 0.12457 0.12710 0.13012 0.13956 0.14548 0.15697 0.16814 0.17690 0.19247 0.19457 0.19866 0.21792 0.21991 0.22855 0.24004 0.24450 0.25280 0.26426 0.26850 0.27346 0.28711 0.29679 0.30483 0.30648 0.31168 0.31832 0.32353 0.32730 0.33432 0.34040 0.34977 0.35126 0.35994 0.36885 0.37096 0.38101 0.38784 0.39353 0.39607 0.40217 0.41048 0.41560 0.41850 0.43381 0.44184 0.44983 0.45025 0.46660 0.47489 0.48237 0.50131 0.51824 0.52674 0.54811 0.55411 0.57207 0.58142 0.58550 0.59935 0.60191 0.60692 0.61784 0.62478 0.63931 0.65970 0.66437 0.66584 0.68563 0.69681 0.69923 0.71001 0.71501 0.72521 0.74224 0.75757 0.77079 0.79895 0.81899 0.84395 0.85276 0.88552 0.90435 0.91668 0.91937 0.92347 0.94475 0.97223 1.00066 1.01462 1.04087 1.06504 1.08291 1.10576 1.11730 1.14351 1.16335 1.17775 1.21933 1.24342 1.30256 1.34100 1.37775 1.39421 1.47096 1.50308 1.52433 5.85558 5.86704 5.87629 5.88574 5.89050 5.89594 8.78059 8.87348 22.28390 22.34201 22.39572 22.40569 22.44337 22.51327 22.54078 22.55055 22.61531 22.65204 22.66371 22.71931 22.75385 31.44984 31.47398 31.51753 31.53719 217.67974 217.78730 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 N N N N C C C C C C C C C C C C C H H H H H H H H 0.025622 0.025021 -0.289250 0.046081 0.042133 0.132584 0.270820 0.470034 -0.205939 -0.341335 -0.282770 0.042985 -0.354662 -0.371350 -0.201930 -0.212478 -0.234554 -0.296048 -0.288923 0.272396 0.288233 0.256035 0.252739 0.253875 0.233622 0.232826 0.234234 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 N N N N C C C C C C C C C C C C C 0.025622 0.025021 -0.289250 0.046081 0.042133 0.132584 0.270820 0.470034 0.066457 -0.053102 -0.026735 0.042985 -0.101922 -0.117475 0.031692 0.020348 -0.000320 -0.296048 -0.288923 0.00000 2.12934649e+00 7.50059079e-01 7.58911909e-02 2.52136503e+02 -5.68645580e-01 2.39685451e+02 -1.38463633e+01 -4.98096830e+00 1.03578756e+02 -7.3706 -0.0024 -0.0008 -0.0007 2.1279 3.4304 16.0983 19.8876 49.7534 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 15.9975 19.1477 49.7404 83.7695 106.4335 111.4116 139.2781 164.5842 180.1779 219.0707 229.5526 288.4094 342.5498 364.8339 396.2998 406.4590 413.3688 432.4413 515.6946 574.8101 595.6558 603.3486 621.5862 634.0379 680.3318 690.4797 697.4978 746.3451 761.6717 773.6180 787.6578 797.4691 842.6896 848.1693 873.3061 883.2517 912.9178 920.1301 961.4222 973.9501 989.9457 997.0034 1022.0506 1045.9005 1079.3066 1083.2577 1124.0076 1138.2382 1174.0745 1181.0537 1184.3615 1204.9718 1248.3192 1286.8385 1299.0094 1317.6633 1367.7802 1383.3107 1404.3963 1428.5950 1442.7458 1463.4499 1467.1255 1487.3183 1575.2418 1600.4608 1610.9139 3134.0860 3141.9054 3152.7607 3161.6419 3173.7924 3219.0479 3235.5549 3250.2093 10.3480 4.2404 6.2499 7.5669 5.5655 6.1409 14.8631 11.9193 15.7466 6.5771 6.3467 6.2087 6.7589 8.8093 8.1502 2.9391 6.7529 16.2923 4.8689 4.6581 3.2829 6.3303 11.8370 5.7192 6.3198 4.4848 2.3270 5.1169 1.2595 1.9617 12.1829 7.7091 1.2700 1.4736 5.6271 12.9393 1.3665 1.4070 4.1230 1.3814 5.6439 1.3492 2.0692 1.4051 1.5762 1.4724 4.3492 7.7937 1.0534 1.3777 3.6440 1.9824 8.6114 3.1732 3.2653 1.5507 10.4877 9.6072 7.4492 3.7532 2.3101 3.6673 10.8741 2.8353 8.6350 6.7209 6.2727 1.0851 1.0885 1.0929 1.0974 1.1019 1.0905 1.0978 1.1086 0.0016 0.0009 0.0091 0.0313 0.0371 0.0449 0.1699 0.1902 0.3012 0.1860 0.1970 0.3043 0.4673 0.6908 0.7542 0.2861 0.6799 1.7951 0.7629 0.9068 0.6863 1.3577 2.6946 1.3546 1.7234 1.2598 0.6670 1.6793 0.4305 0.6917 4.4532 2.8886 0.5314 0.6246 2.5285 5.9474 0.6710 0.7018 2.2454 0.7720 3.2587 0.7902 1.2735 0.9056 1.0818 1.0180 3.2374 5.9493 0.8555 1.1322 3.0116 1.6959 7.9063 3.0960 3.2463 1.5863 11.5602 10.8315 8.6564 4.5130 2.8331 4.6275 13.7905 3.6953 12.6242 10.1430 9.5907 6.2799 6.3310 6.4007 6.4630 6.5393 6.6581 6.7714 6.9001 0.0088 0.0902 0.5555 0.6658 0.2771 0.2879 0.0685 0.2456 0.1519 0.7157 0.6932 0.6727 4.6664 3.1121 1.9185 0.1142 2.0749 9.0592 7.4318 5.6333 7.3072 0.6119 0.1561 1.7067 13.5608 11.1887 40.5926 26.3379 109.6017 92.0852 173.0603 5.7002 1.0007 2.7902 0.1952 16.7734 1.5228 5.9843 7.9226 0.1645 2.2988 0.1636 5.5672 53.8665 15.4478 11.0382 40.8251 48.2272 0.0546 73.5261 188.6557 19.2542 112.3238 23.9777 3.4047 4.6048 579.9805 3.9658 190.6762 49.4727 5.0531 155.3443 868.0638 70.0210 404.3987 11.5097 19.2779 0.7791 2.5071 19.8890 20.7507 10.4832 3.4669 0.7344 1.1261 17 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.03 -0.04 0.26 0.01 0.03 -0.29 0.00 0.00 -0.09 0.01 0.02 -0.16 0.01 -0.01 0.08 0.02 0.00 -0.01 0.00 0.01 -0.07 -0.01 0.00 0.02 0.01 0.00 -0.15 0.01 0.01 -0.12 0.01 0.00 -0.18 0.01 0.01 -0.05 -0.08 0.08 0.07 0.04 -0.08 0.09 -0.10 0.08 0.19 0.02 -0.08 0.21 -0.05 0.00 0.26 0.02 -0.02 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