Gaussian 09 GINC-KIMIK2032 CBGUSER 000213770 EM64L-G09RevD.01 26-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 255.05849999999987 0 1 AuxInfo=1/0/N:10,11,6,7,16,14,5,15,8,17,13,12,9,2,1,4,3/E:(1,2)/CRV:5.3,6.3,8.3,10.3,11.3,12.3,13.3,16.2/rA:33ClClNN2CCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s3s4s7;s8;s8;s4;s1s12;s12;s13;s14;s2s15s16;s5;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11849.inp" -scrdir="/scratch/" chk=000213770.chk nprocshared=4 mem=7GB #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 000213770 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 35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R30 R31 R32 R33 R34 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 13 17 5 8 9 9 12 6 18 19 7 20 21 9 22 23 10 11 24 25 26 27 28 29 30 13 14 15 16 31 17 32 17 33 1.7216 1.7245 1.4971 1.4978 1.4073 1.3086 1.4109 1.5431 1.1101 1.1092 1.5363 1.1042 1.1033 1.5236 1.1057 1.1075 1.53 1.5324 1.1245 1.0935 1.1023 1.0957 1.0933 1.0947 1.1019 1.4137 1.4133 1.3948 1.3927 1.0907 1.3955 1.0913 1.3994 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 5 5 8 9 3 3 3 6 6 18 5 5 5 7 7 20 6 6 6 9 9 22 3 3 3 10 10 11 3 3 4 8 8 8 25 25 26 8 8 8 28 28 29 4 4 13 1 1 12 12 12 16 13 13 17 14 14 17 2 2 15 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 9 9 12 6 18 19 18 19 19 7 20 21 20 21 21 9 22 23 22 23 23 10 11 24 11 24 24 4 7 7 25 26 27 26 27 27 28 29 30 29 30 30 13 14 14 12 15 15 16 31 31 17 32 32 17 33 33 15 16 16 117.3661 110.5604 124.0477 124.1206 106.1129 108.209 111.5967 111.6998 111.4358 107.7806 105.9897 110.9362 111.2028 110.9705 111.3709 106.4513 106.2175 111.9068 111.6713 110.5935 110.3089 106.2085 109.573 111.6881 106.0685 111.6682 108.5836 109.0577 122.2484 109.4611 128.1435 111.1591 111.4368 111.5854 107.5176 108.3993 106.5264 112.2956 111.1961 111.1455 107.9912 107.1871 106.7652 121.9866 119.2444 118.3546 119.4762 118.7189 121.8029 120.5399 119.0226 120.4306 118.001 120.8931 121.1058 119.2786 120.4457 120.2756 118.9167 119.0624 122.0208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 8 8 8 9 9 9 5 5 5 9 9 9 5 5 8 8 12 12 9 9 3 3 3 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 22 22 23 23 3 3 3 11 11 11 24 24 24 3 3 3 10 10 10 24 24 24 4 4 14 14 4 4 13 13 1 1 12 12 12 12 31 31 13 13 32 32 14 14 33 33 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 18 19 6 18 19 10 11 24 10 11 24 4 7 4 7 3 7 13 14 7 20 21 7 20 21 7 20 21 9 22 23 9 22 23 9 22 23 3 4 3 4 3 4 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 15 1 15 16 31 16 31 17 32 17 32 17 33 17 33 2 16 2 16 2 15 2 15 -163.6163 76.3717 -42.0504 -13.4504 -133.4623 108.1155 -144.8295 90.8976 -27.8033 69.3767 -54.8962 -173.5972 -172.0249 12.0502 -24.2484 159.8267 -176.7705 -1.6577 -76.6007 110.9123 9.3579 -111.1886 130.5398 127.0699 6.5234 -111.7483 -112.311 127.1425 8.8708 -2.6051 -123.3879 117.6954 117.9191 -2.8637 -121.7804 -123.6784 115.5387 -3.3779 -5.6348 178.748 115.9912 -59.626 -126.8143 57.5685 171.9777 -68.1071 50.8389 -63.7378 56.1774 175.1235 56.5442 176.4594 -64.5946 -56.7932 -177.9286 63.2743 -179.8831 58.9815 -59.8155 60.1132 -61.0222 -179.8192 7.3642 -172.1117 179.9154 0.4395 172.5456 -6.505 -0.2148 -179.2655 179.9826 -0.1087 -0.5376 179.3711 0.1056 -179.7684 179.1428 -0.7312 -179.6122 0.4224 0.4793 -179.4861 179.8216 -0.2129 -0.3042 179.6613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 198 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 33 33 33 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= 10153 NPrTT= 49858 LenC2= 9010 LenP2D= 28742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.36D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00204 0.00334 0.00376 0.00765 0.00814 0.01646 0.01756 0.01894 0.01982 0.02052 0.02108 0.02121 0.02136 0.02151 0.02153 0.02509 0.03110 0.03609 0.04329 0.04720 0.04937 0.05018 0.05248 0.05549 0.05579 0.05689 0.05713 0.05722 0.05925 0.06012 0.06804 0.07273 0.08143 0.08368 0.09521 0.10942 0.15337 0.15886 0.15929 0.15998 0.16002 0.16003 0.16014 0.16033 0.16123 0.18405 0.18677 0.20367 0.21519 0.22347 0.23346 0.24422 0.24684 0.24937 0.24964 0.25044 0.26711 0.27578 0.27642 0.28283 0.29099 0.29428 0.29867 0.30519 0.31221 0.32043 0.32572 0.32669 0.32983 0.33109 0.33180 0.33222 0.33322 0.33504 0.33690 0.34052 0.34175 0.34353 0.34436 0.34566 0.34691 0.34729 0.34845 0.40966 0.42117 0.43915 0.44285 0.45103 0.45488 0.46190 0.48970 0.66283 RFO step: Lambda=-6.69666424D-07. 1 2 3 0.00200312 0.00000279 0.00000000 0.00001286 0.00001271 0.00001271 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 R30 R31 R32 R33 R34 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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3.46064 3.45039 2.80029 2.81450 2.61153 2.48823 2.64870 2.93053 2.08883 2.09934 2.93016 2.08671 2.08284 2.89970 2.08344 2.09072 2.92286 2.92545 2.09444 2.08879 2.08204 2.08822 2.08861 2.08862 2.08246 2.69845 2.70064 2.65986 2.66153 2.06810 2.65925 2.06532 2.66279 2.06673 2.11153 1.96574 2.19202 2.16340 1.80713 1.92842 1.93273 1.96454 1.94837 1.88291 1.80884 1.91644 1.95762 1.92146 1.97105 1.88770 1.81410 1.98393 1.95128 1.94279 1.89441 1.87626 1.94461 1.94729 1.83234 1.95785 1.88735 1.88815 2.14816 1.89148 2.24346 1.91687 1.91952 1.93525 1.90122 1.89236 1.89804 1.93922 1.91703 1.92458 1.88978 1.89417 1.89817 2.16904 2.08736 2.02161 2.08452 2.04763 2.15075 2.13652 2.04898 2.09765 2.06249 2.10543 2.11526 2.07453 2.10481 2.10383 2.07540 2.08745 2.12030 2.98411 0.87665 -1.20853 -0.32623 -2.43369 1.76431 -2.17719 1.90281 -0.13833 1.15622 -1.04697 -3.08811 -3.12047 0.03383 -0.15689 2.99741 3.06998 -0.08704 -1.26185 1.99369 0.47166 -1.58061 2.60317 2.55448 0.50221 -1.59719 -1.60815 2.62275 0.52335 -0.45454 -2.56953 1.58545 1.59423 -0.52075 -2.64896 -2.57708 1.59112 -0.53709 0.27366 -2.85432 2.41595 -0.71203 -1.80562 1.34959 3.07811 -1.11289 0.98701 -1.00770 1.08448 -3.09880 1.07303 -3.11798 -1.01807 -0.97785 -3.06838 1.12312 3.10942 1.01890 -1.07279 1.02916 -1.06137 3.13013 0.07124 -3.04390 3.10277 -0.01236 3.05613 -0.07610 0.01911 -3.11313 -3.11838 0.02137 -0.00272 3.13703 -0.01064 3.13552 3.12134 -0.01568 -3.13858 0.01220 0.00486 -3.12753 -3.13811 -0.00577 -0.00108 3.13125 0.00012 -0.00004 -0.00001 -0.00010 0.00001 -0.00003 -0.00010 0.00002 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00011 0.00003 -0.00002 -0.00007 0.00000 0.00003 -0.00002 0.00001 -0.00003 -0.00003 -0.00006 0.00007 -0.00010 0.00006 0.00003 0.00005 0.00000 0.00005 -0.00007 -0.00007 -0.00002 0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00012 -0.00014 0.00000 -0.00002 -0.00004 0.00008 0.00005 0.00004 -0.00009 -0.00003 0.00004 0.00004 -0.00001 0.00000 -0.00004 0.00000 0.00007 -0.00004 -0.00001 0.00001 -0.00003 -0.00006 0.00009 -0.00003 -0.00012 -0.00001 0.00013 -0.00004 0.00003 0.00001 -0.00015 0.00008 0.00007 0.00000 0.00001 -0.00001 -0.00001 -0.00007 0.00008 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00004 0.00002 0.00003 0.00001 0.00002 -0.00001 0.00002 0.00005 0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00002 -0.00002 0.00001 -0.00003 0.00005 0.00004 0.00005 -0.00005 -0.00006 -0.00006 0.00000 0.00000 0.00000 0.00003 0.00000 0.00002 -0.00001 -0.00004 -0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00036 0.00011 -0.00027 -0.00012 -0.00012 0.00013 -0.00010 0.00038 0.00012 -0.00004 0.00018 -0.00009 0.00000 -0.00022 0.00010 -0.00016 -0.00007 0.00009 0.00005 -0.00012 -0.00006 -0.00005 -0.00012 -0.00012 0.00001 -0.00005 0.00009 0.00005 0.00010 0.00001 0.00006 -0.00023 -0.00023 -0.00012 0.00005 0.00006 -0.00023 -0.00007 0.00028 -0.00017 0.00010 0.00002 -0.00001 -0.00021 0.00013 0.00035 -0.00021 0.00038 -0.00019 -0.00041 0.00024 -0.00030 0.00040 -0.00063 0.00052 -0.00019 0.00024 -0.00050 0.00031 -0.00023 -0.00006 0.00029 0.00009 0.00030 -0.00038 -0.00001 -0.00002 0.00028 -0.00020 -0.00006 -0.00001 -0.00001 0.00057 -0.00047 0.00009 -0.00005 -0.00013 -0.00004 0.00027 -0.00018 -0.00028 -0.00018 0.00046 -0.00005 0.00004 0.00000 -0.00058 0.00033 0.00024 -0.00007 0.00008 -0.00001 -0.00012 -0.00029 0.00041 0.00139 0.00129 0.00159 0.00123 0.00114 0.00144 -0.00091 -0.00040 -0.00068 -0.00075 -0.00025 -0.00052 0.00062 0.00019 0.00050 0.00006 0.00094 0.00147 -0.00031 -0.00089 -0.00212 -0.00280 -0.00239 -0.00214 -0.00283 -0.00242 -0.00240 -0.00309 -0.00268 0.00226 0.00304 0.00321 0.00292 0.00371 0.00388 0.00254 0.00332 0.00350 -0.00152 -0.00199 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0.00234 0.00275 0.00317 0.00263 0.00304 0.00346 0.00258 0.00299 0.00341 -0.00243 -0.00304 -0.00268 -0.00329 -0.00303 -0.00364 -0.00040 -0.00057 -0.00041 -0.00147 -0.00165 -0.00149 -0.00067 -0.00085 -0.00069 -0.00178 -0.00246 -0.00199 -0.00146 -0.00215 -0.00168 -0.00186 -0.00255 -0.00208 0.00109 0.00039 0.00102 0.00032 -0.00049 -0.00033 -0.00039 -0.00023 -0.00075 -0.00066 -0.00008 0.00002 0.00021 0.00037 0.00005 0.00021 0.00000 -0.00012 -0.00010 -0.00022 -0.00007 0.00006 -0.00023 -0.00011 3.46133 3.45048 2.80019 2.81425 2.61152 2.48826 2.64843 2.93069 2.08894 2.09936 2.93030 2.08662 2.08288 2.89921 2.08360 2.09060 2.92257 2.92559 2.09452 2.08873 2.08206 2.08814 2.08853 2.08843 2.08264 2.69824 2.70082 2.65992 2.66167 2.06811 2.65937 2.06508 2.66258 2.06664 2.11130 1.96564 2.19194 2.16346 1.80738 1.92836 1.93306 1.96445 1.94815 1.88273 1.80902 1.91649 1.95731 1.92175 1.97107 1.88749 1.81450 1.98372 1.95145 1.94234 1.89485 1.87597 1.94508 1.94634 1.83233 1.95761 1.88740 1.88888 2.14844 1.89183 2.24284 1.91655 1.91980 1.93559 1.90110 1.89236 1.89784 1.93934 1.91764 1.92403 1.88995 1.89423 1.89775 2.16889 2.08773 2.02137 2.08399 2.04742 2.15149 2.13635 2.04909 2.09771 2.06167 2.10589 2.11562 2.07455 2.10488 2.10375 2.07530 2.08708 2.12077 2.98649 0.87903 -1.20611 -0.32632 -2.43379 1.76426 -2.18079 1.89990 -0.14164 1.15544 -1.04706 -3.08860 -3.11830 0.03544 -0.15734 2.99640 3.07077 -0.08556 -1.26330 1.99234 0.47020 -1.58253 2.60168 2.55306 0.50032 -1.59865 -1.61004 2.62042 0.52144 -0.45220 -2.56677 1.58862 1.59686 -0.51771 -2.64550 -2.57450 1.59412 -0.53368 0.27123 -2.85736 2.41326 -0.71532 -1.80865 1.34595 3.07772 -1.11346 0.98660 -1.00918 1.08283 -3.10029 1.07236 -3.11882 -1.01876 -0.97963 -3.07084 1.12114 3.10796 1.01675 -1.07446 1.02729 -1.06392 3.12806 0.07232 -3.04351 3.10379 -0.01204 3.05565 -0.07643 0.01872 -3.11336 -3.11913 0.02071 -0.00280 3.13705 -0.01044 3.13589 3.12139 -0.01547 -3.13858 0.01208 0.00477 -3.12775 -3.13818 -0.00572 -0.00131 3.13115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000041 0.008517 0.002003 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.772349e-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 R30 R31 R32 R33 R34 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 13 17 5 8 9 9 12 6 18 19 7 20 21 9 22 23 10 11 24 25 26 27 28 29 30 13 14 15 16 31 17 32 17 33 1.8313 1.8259 1.4818 1.4894 1.382 1.3167 1.4016 1.5508 1.1054 1.1109 1.5506 1.1042 1.1022 1.5345 1.1025 1.1064 1.5467 1.5481 1.1083 1.1053 1.1018 1.105 1.1052 1.1053 1.102 1.428 1.4291 1.4075 1.4084 1.0944 1.4072 1.0929 1.4091 1.0937 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 5 5 8 9 3 3 3 6 6 18 5 5 5 7 7 20 6 6 6 9 9 22 3 3 3 10 10 11 3 3 4 8 8 8 25 25 26 8 8 8 28 28 29 4 4 13 1 1 12 12 12 16 13 13 17 14 14 17 2 2 15 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 9 9 12 6 18 19 18 19 19 7 20 21 20 21 21 9 22 23 22 23 23 10 11 24 11 24 24 4 7 7 25 26 27 26 27 27 28 29 30 29 30 30 13 14 14 12 15 15 16 31 31 17 32 32 17 33 33 15 16 16 120.9817 112.6286 125.5937 123.9537 103.5407 110.4903 110.7373 112.5601 111.6336 107.8825 103.6391 109.804 112.1633 110.0918 112.9327 108.1574 103.9405 113.671 111.8004 111.3138 108.5417 107.5019 111.418 111.5713 104.9852 112.1766 108.1372 108.1829 123.0808 108.3737 128.5408 109.8287 109.9803 110.8817 108.9316 108.424 108.7495 111.1093 109.8378 110.2702 108.2764 108.528 108.7572 124.2768 119.5967 115.8295 119.4342 117.3204 123.2289 122.4134 117.3978 120.1866 118.1722 120.632 121.1957 118.8618 120.5968 120.5408 118.9116 119.6022 121.4842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 8 8 8 9 9 9 5 5 5 9 9 9 5 5 8 8 12 12 9 9 3 3 3 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 22 22 23 23 3 3 3 11 11 11 24 24 24 3 3 3 10 10 10 24 24 24 4 4 14 14 4 4 13 13 1 1 12 12 12 12 31 31 13 13 32 32 14 14 33 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 18 19 6 18 19 10 11 24 10 11 24 4 7 4 7 3 7 13 14 7 20 21 7 20 21 7 20 21 9 22 23 9 22 23 9 22 23 3 4 3 4 3 4 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 15 1 15 16 31 16 31 17 32 17 32 17 33 17 33 2 16 2 16 2 15 2 170.9771 50.2285 -69.2435 -18.6917 -139.4402 101.0878 -124.7436 109.0227 -7.9259 66.2465 -59.9871 -176.9357 -178.79 1.9384 -8.9893 171.739 175.8969 -4.9868 -72.2985 114.2298 27.0243 -90.5626 149.1507 146.3612 28.7743 -91.5125 -92.1404 150.2727 29.986 -26.0432 -147.2229 90.8396 91.3429 -29.8368 -151.7743 -147.6557 91.1646 -30.7729 15.6794 -163.5404 138.4235 -40.7963 -103.4544 77.3259 176.363 -63.7641 56.5516 -57.737 62.1359 -177.5484 61.4801 -178.6469 -58.3312 -56.0269 -175.805 64.3502 178.1566 58.3785 -61.4662 58.9663 -60.8118 179.3435 4.0816 -174.4024 177.7759 -0.7082 175.1035 -4.3605 1.0948 -178.3692 -178.6698 1.2245 -0.1558 179.7385 -0.6098 179.652 178.8396 -0.8985 -179.8276 0.6992 0.2787 -179.1945 -179.8004 -0.3307 -0.062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 255.05849999999987 AuxInfo=1/0/N:10,11,6,7,16,14,5,15,8,17,13,12,9,2,1,4,3/E:(1,2)/CRV:5.3,6.3,8.3,10.3,11.3,12.3,13.3,16.2/rA:33ClClNN2CCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s3s4s7;s8;s8;s4;s1s12;s12;s13;s14;s2s15s16;s5;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.370706 0.000000 4.387709 8.189077 0.000000 3.028256 5.923715 2.378769 0.000000 5.003430 9.099355 1.497139 3.631397 0.000000 4.650753 8.405216 2.429983 3.727424 1.543078 0.000000 3.528587 6.881784 2.393914 2.548902 2.459108 1.536264 0.000000 4.939688 8.876839 1.497770 2.988081 2.558566 3.818769 3.812176 0.000000 3.331444 6.824106 1.407339 1.308633 2.387876 2.447237 1.523623 2.565977 0.000000 5.600988 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74381 1.22405 0.97439 1.00958 1.08669 0.92339 1.79836 1.80122 1.78951 0.22713 0.22756 0.22793 0.87344 0.90254 0.76026 0.83786 0.93839 0.66215 0.74381 1.22406 0.97421 1.01013 1.08557 0.92415 1.78319 1.80254 1.80342 0.22828 0.22761 0.22700 0.68166 0.91804 0.93504 0.52606 0.96787 0.95701 1.15930 0.83094 0.82568 0.74703 0.93595 0.99450 1.10996 0.05354 0.18044 0.33727 1.15946 0.83059 0.85152 0.76766 0.93109 1.04231 1.02902 -0.08373 0.29246 0.28715 1.17435 0.81422 0.73410 0.62657 0.89954 0.84739 0.87602 0.13154 0.12376 0.16856 1.17425 0.81426 0.72319 0.62138 0.84121 0.90776 0.92701 0.05406 0.17554 0.21970 1.17422 0.81416 0.72364 0.64562 0.90340 0.87764 0.91299 0.13078 0.12824 0.20989 1.17441 0.81418 0.73831 0.54489 0.88219 0.79612 0.89381 0.11732 0.03897 0.02889 1.17450 0.81416 0.77624 0.31901 0.84594 0.86755 0.80455 -0.06113 0.13522 0.15363 1.17421 0.81430 0.72560 0.69116 0.94516 0.92225 0.86094 0.23048 0.21561 0.12878 1.17420 0.81431 0.72604 0.68405 0.94351 0.88732 0.89830 0.23642 0.16754 0.17813 1.17435 0.81396 0.76216 0.33992 0.85797 0.81993 0.91343 -0.09110 0.15573 -0.17100 1.17432 0.81385 0.74380 0.67264 0.91565 0.86841 0.82696 0.06217 0.24126 0.01611 1.17435 0.81405 0.75325 0.52730 0.92169 0.79213 0.91561 0.03320 0.24619 0.17316 1.17432 0.81402 0.74911 0.49868 0.90669 0.80874 0.92455 0.01524 0.21123 0.11490 1.17435 0.81409 0.75249 0.49684 0.92858 0.79213 0.91225 0.03707 0.21505 0.08608 1.17434 0.81403 0.75096 0.61029 0.78910 0.86796 0.95095 -0.06741 0.23410 0.02750 0.51529 0.25563 0.51557 0.26442 0.51547 0.24630 0.51483 0.25127 0.50954 0.23646 0.50784 0.23478 0.51294 0.29229 0.51514 0.27898 0.50518 0.22549 0.51373 0.26728 0.51622 0.26798 0.51345 0.26831 0.50706 0.23055 0.51410 0.22866 0.50996 0.21700 0.51387 0.23261 -4.1271 -2.3654 0.6331 4.7988 -114.7210 -112.4201 -111.3730 1.1868 -2.9340 -0.7406 -1.8830 0.4179 1.4650 1.1868 -2.9340 -0.7406 -189.9293 -31.1755 -33.9914 -47.0572 -12.0593 0.0041 -22.2267 -13.0525 -5.7685 10.9240 -6220.5550 -976.9635 -1056.3954 -230.1411 114.8177 -211.3465 51.9307 61.5832 65.6791 -1157.2172 -1137.6529 -352.6001 28.4242 38.1082 -73.2513 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 0 0 0 0 0 0 255.05849999999987 AuxInfo=1/0/N:10,11,6,7,16,14,5,15,8,17,13,12,9,2,1,4,3/E:(1,2)/CRV:5.3,6.3,8.3,10.3,11.3,12.3,13.3,16.2/rA:33ClClNN2CCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s3s4s7;s8;s8;s4;s1s12;s12;s13;s14;s2s15s16;s5;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.550447 0.000000 4.353160 8.312399 0.000000 3.149217 6.078249 2.372754 0.000000 5.052928 9.217161 1.481849 3.638490 0.000000 4.915195 8.508683 2.382617 3.707075 1.550770 0.000000 3.594922 6.998179 2.366692 2.570225 2.437866 1.550572 0.000000 5.029518 9.026752 1.489369 2.974994 2.585785 3.811377 3.813745 0.000000 3.405694 6.962810 1.381962 1.316715 2.383599 2.430070 1.534456 2.554208 0.000000 5.865132 8.988603 2.508579 3.183380 3.702401 4.679174 4.575423 1.546713 3.194337 0.000000 4.444146 8.853291 2.512006 3.222082 3.583136 4.749898 4.439382 1.548082 3.148506 2.568365 0.000000 2.821853 4.680649 3.677329 1.401632 4.773331 4.484359 3.057594 4.368335 2.399974 4.485097 4.432066 0.000000 1.831291 4.097481 4.501292 2.501614 5.429106 5.061103 3.534335 5.232393 3.233037 5.620017 4.972911 1.427961 0.000000 4.123626 4.111375 4.670230 2.446543 5.771812 5.353342 4.016138 5.289257 3.454422 5.023320 5.526203 1.429116 2.420683 0.000000 2.775040 2.792566 5.878557 3.791314 6.763236 6.238768 4.688584 6.612695 4.570074 6.890147 6.318865 2.494600 1.407536 2.824072 0.000000 4.638432 2.803770 6.007028 3.749647 7.040856 6.475090 5.059626 6.656715 4.726196 6.404160 6.768848 2.486731 2.807969 1.408419 2.457020 0.000000 4.087020 1.825868 6.496907 4.252821 7.450061 6.841256 5.321421 7.206073 5.158339 7.204127 7.089356 2.854788 2.414886 2.425920 1.407212 1.409088 0.000000 6.125221 10.111236 2.136456 4.408480 1.105362 2.223061 3.369210 2.820738 3.235496 3.712461 4.060425 5.616389 6.409269 6.479775 7.741661 7.796852 8.334052 0.000000 4.964823 9.644738 2.143787 4.199178 1.110922 2.215697 2.977138 2.957887 3.001588 4.336615 3.552840 5.287741 5.706292 6.444329 7.046400 7.661109 7.902435 1.791677 0.000000 5.758160 8.753052 2.888868 4.097590 2.187370 1.104239 2.190887 4.223751 2.941734 4.781631 5.390116 4.840058 5.612621 5.449447 6.717463 6.572696 7.117838 2.404136 3.075519 0.000000 5.267381 9.013378 3.315847 4.629104 2.215702 1.102192 2.225072 4.691687 3.365082 5.696636 5.493826 5.279034 5.634660 6.199632 6.734660 7.214201 7.431759 2.802518 2.434818 1.786820 0.000000 3.981139 6.379178 3.226624 2.847342 3.378467 2.234389 1.102510 4.626661 2.190870 5.118555 5.308530 2.928514 3.462832 3.557458 4.387842 4.454556 4.791935 4.169335 4.030072 2.430500 2.821530 0.000000 2.897607 6.845205 2.975173 3.002170 2.964334 2.214157 1.106363 4.318540 2.158309 5.279372 4.606509 3.262016 3.272193 4.405585 4.373733 5.280749 5.247598 4.015531 3.115994 3.080123 2.451581 1.781357 0.000000 5.878276 10.085559 2.073706 4.019187 2.551699 4.010719 4.398536 1.108328 3.386721 2.165177 2.166974 5.413274 6.237496 6.336320 7.633023 7.713584 8.261889 2.430731 2.771058 4.386132 4.765477 5.279547 4.894734 0.000000 6.600956 9.751391 3.458330 4.108875 4.569085 5.687748 5.628489 2.184938 4.219948 1.105341 2.797304 5.363285 6.439093 5.869243 7.684392 7.206407 7.999233 4.474506 5.067109 5.811316 6.665557 6.208563 6.267355 2.506496 0.000000 5.388015 8.019355 2.794927 2.542540 4.180283 4.889028 4.444699 2.184215 2.979740 1.101767 2.833270 3.681920 4.881605 4.079126 6.061472 5.424903 6.267711 4.399024 4.852977 4.993771 5.946209 4.827903 5.126266 3.083315 1.796077 0.000000 6.542420 9.381309 2.753704 3.670558 3.666356 4.515573 4.647867 2.198149 3.482082 1.105036 3.528998 4.927155 6.169440 5.299265 7.409773 6.689474 7.610482 3.428801 4.483114 4.372607 5.550777 5.080971 5.512323 2.501496 1.793027 1.793788 0.000000 4.214529 9.148966 2.757546 3.720176 3.459276 4.637298 4.411689 2.202400 3.404447 3.530919 1.105247 4.835698 5.126402 6.084054 6.474055 7.266164 7.414396 4.048332 3.094530 5.444518 5.188789 5.396411 4.358359 2.511108 3.806362 3.848432 4.376055 0.000000 5.378740 9.633994 3.460649 4.144568 4.469531 5.744358 5.518871 2.186194 4.187660 2.802829 1.105253 5.325249 5.887332 6.313165 7.181823 7.540634 7.903015 4.763600 4.408574 6.321125 6.489779 6.368146 5.711112 2.504063 2.577029 3.177860 3.806560 1.791461 0.000000 3.738057 7.867964 2.808055 2.601496 4.081899 4.970898 4.312477 2.189291 2.940543 2.832703 1.101990 3.623140 4.101291 4.709066 5.387653 5.869998 6.137318 4.714332 4.153372 5.608393 5.758071 5.047361 4.418651 3.087585 3.164723 2.652178 3.850837 1.791652 1.794231 0.000000 4.982538 4.978728 4.591160 2.637878 5.721640 5.384579 4.262418 5.100028 3.564689 4.555413 5.566619 2.163208 3.408828 1.094389 3.918253 2.175173 3.422820 6.266480 6.526550 5.297321 6.331615 3.801307 4.880329 6.103624 5.385148 3.605560 4.675462 6.261403 6.272869 4.859933 0.000000 2.887838 2.932081 6.611986 4.675766 7.402146 6.868304 5.341178 7.349614 5.347834 7.763753 6.908712 3.478963 2.177900 3.916936 1.092919 3.450278 2.183561 8.433016 7.551290 7.442424 7.233443 5.109836 4.826782 8.334089 8.528749 6.980370 8.336461 6.926479 7.762591 5.987965 5.011031 0.000000 5.731930 2.938568 6.822248 4.623719 7.855511 7.251991 5.916416 7.429508 5.590732 6.998196 7.635961 3.474525 3.901628 2.178945 3.446268 1.093667 2.178953 8.531312 8.554249 7.216292 8.016562 5.215466 6.234667 8.474493 7.765037 5.991090 7.186939 8.209966 8.353538 6.752507 2.515414 4.352973 0.000000 0.7210090 0.1847085 0.1795672 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= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 49858 LenC2= 8971 LenP2D= 28559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.02D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 209 209 209 209 209 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1533.22468751109 -1533.28726094084 -0.062573429756 -1533.48166504535 -0.194404104505 -1532.39426741680 1.087397628545 -1533.43306205254 -1.038794635732 -1533.58195891205 -0.148896859516 -1533.58432754915 -0.002368637102 -1533.58454502804 -0.000217478881 -1533.58463599091 -0.000090962876 -1533.58464108421 -0.000005093295 -1533.58483905758 -0.000197973377 -1533.58483920396 -0.000000146378 -1533.58483893810 0.000000265867 -1533.58483958397 -0.000000645873 -1533.58483961380 -0.000000029832 -1533.58483961543 -0.000000001632 -1533.58483961561 -0.000000000176 -1533.58483961558 0.000000000030 -1533.58483961559 -0.000000000016 -1533.58483962 19 1.528480511457e+03 -6.474592716874e+03 1.981500082686e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.62371732e+00 -9.30628575e-01 2.49078878e-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 28 29 30 31 32 33 17 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023652371 0.013143717 0.040381174 0.047682866 0.002988308 0.000863449 0.005991427 -0.002813131 0.023483920 0.003918899 0.001334321 -0.002954918 -0.006994247 0.001580791 -0.009788031 -0.003203826 -0.009635657 0.003383516 0.009505567 -0.002233112 0.002309537 -0.002851947 -0.007460703 -0.006355316 -0.012273257 -0.000844961 -0.009246509 0.005886203 0.003657083 -0.007335498 0.006918553 0.004568946 0.002898242 -0.019019411 0.000265057 -0.001817826 0.016982001 -0.008144603 -0.026520177 -0.003490441 -0.000757099 -0.003007066 0.002201754 0.001094832 0.003447638 0.004135610 -0.002979156 -0.006790891 -0.023959615 -0.001660898 -0.001515032 -0.000092003 0.001274786 0.003151134 0.000481651 0.002266047 -0.001068652 -0.000389609 0.001030351 -0.000480413 -0.000649578 0.000692383 -0.000277170 0.000423367 0.001811696 -0.001081677 -0.001086158 0.001796426 -0.002865831 0.009956809 0.000256930 -0.000134991 -0.006414537 0.005505433 -0.001331049 0.000298363 -0.000650969 0.003416099 -0.003082449 -0.005202414 -0.002565259 -0.003350082 -0.002973327 0.007400903 -0.005714168 0.004159407 -0.002510525 0.001531946 -0.001828865 -0.001749922 -0.002237329 0.000183608 -0.001024881 0.000735206 0.000135373 0.001167931 0.001810804 -0.000560600 -0.001481908 0.047682866 0.009365244 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1533.60148164704 -1533.60155285322 -0.000071206174 -1533.60155253776 0.000000315462 -1533.60156652965 -0.000013991893 -1533.60156659596 -0.000000066314 -1533.60156663791 -0.000000041945 -1533.60156695930 -0.000000321391 -1533.60156696542 -0.000000006117 -1533.60156696616 -0.000000000745 -1533.60156696628 -0.000000000121 -1533.60156696625 0.000000000030 -1533.60156697 11 1.527849025071e+03 -6.435516655803e+03 1.962315751075e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.702709 -100.697416 -14.029257 -13.979382 -9.980981 -9.964395 -9.961826 -9.952771 -9.946423 -9.945733 -9.923142 -9.917460 -9.916537 -9.912962 -9.912196 -9.880607 -9.880513 -9.181635 -9.176414 -7.007270 -7.002200 -6.993813 -6.993357 -6.988362 -6.988181 -0.900429 -0.840973 -0.804109 -0.779094 -0.745042 -0.741583 -0.687363 -0.680299 -0.672441 -0.636195 -0.615691 -0.569117 -0.558520 -0.555437 -0.541888 -0.496355 -0.463107 -0.453993 -0.439000 -0.434617 -0.416340 -0.402629 -0.389197 -0.387188 -0.386773 -0.385302 -0.373072 -0.366919 -0.353120 -0.342943 -0.340304 -0.330930 -0.329625 -0.325293 -0.322809 -0.307475 -0.304832 -0.294847 -0.278156 -0.274077 -0.269339 -0.263074 -0.241556 -0.225362 -0.193258 -0.176906 -0.047814 -0.040004 -0.029937 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H 1S 2S 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74383 1.22402 0.97471 1.00995 1.08725 0.92960 1.79849 1.80107 1.78794 0.22757 0.22794 0.22859 0.86954 0.89615 0.73341 0.87974 0.95680 0.69195 0.74383 1.22403 0.97453 1.01048 1.08704 0.92800 1.78170 1.80268 1.80321 0.22895 0.22790 0.22734 0.65530 0.91616 0.92839 0.56685 0.98533 0.97427 1.15919 0.83105 0.81817 0.72496 0.95176 1.00845 1.11575 0.05623 0.18462 0.33053 1.15944 0.83061 0.84943 0.76409 0.93093 1.04628 1.02962 -0.09171 0.29741 0.29314 1.17435 0.81424 0.73430 0.62770 0.90500 0.81802 0.90182 0.13240 0.09873 0.17253 1.17428 0.81424 0.72392 0.63525 0.83443 0.89154 0.93759 0.05831 0.13529 0.25337 1.17424 0.81417 0.72375 0.64862 0.90279 0.86174 0.92119 0.13469 0.12039 0.20839 1.17441 0.81418 0.73766 0.54318 0.88234 0.80930 0.87957 0.11492 0.04369 0.03335 1.17448 0.81420 0.77524 0.31011 0.84916 0.87352 0.80033 -0.08219 0.13936 0.15346 1.17424 0.81433 0.72493 0.69625 0.94512 0.91784 0.84848 0.23799 0.21014 0.11743 1.17424 0.81432 0.72473 0.69675 0.94196 0.86746 0.90208 0.23015 0.14652 0.19102 1.17437 0.81400 0.76214 0.36061 0.86375 0.80989 0.90622 -0.08443 0.17456 -0.18048 1.17448 0.81385 0.74115 0.72126 0.89672 0.85683 0.78001 0.04686 0.24154 0.00693 1.17438 0.81406 0.75287 0.54229 0.91303 0.78679 0.91284 0.03478 0.25256 0.17275 1.17435 0.81405 0.75127 0.51330 0.89964 0.80018 0.92743 0.01489 0.21715 0.10964 1.17438 0.81412 0.75351 0.50956 0.91850 0.78437 0.91529 0.03364 0.22338 0.08598 1.17447 0.81404 0.74633 0.65043 0.74301 0.85804 0.93970 -0.04797 0.23754 -0.00946 0.51619 0.25710 0.51405 0.26313 0.51425 0.25285 0.51345 0.25504 0.51082 0.23481 0.50705 0.23893 0.51957 0.28748 0.51002 0.28274 0.50583 0.22786 0.51089 0.28012 0.51078 0.27819 0.50996 0.28181 0.50614 0.22857 0.51233 0.23427 0.50768 0.21664 0.51154 0.23457 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 28 29 30 31 32 33 Cl Cl N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.068572 -0.065981 -0.180694 -0.109251 -0.379087 -0.458217 -0.509966 -0.032592 0.192324 -0.686743 -0.689208 0.399372 -0.279638 -0.356356 -0.221913 -0.212725 -0.106117 0.226712 0.222824 0.232898 0.231509 0.254378 0.254024 0.192949 0.207244 0.266311 0.208992 0.211024 0.208226 0.265299 0.253404 0.275680 0.253889 0.00000 -1.97821235e+00 -1.05457414e+00 3.10291896e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0281 -2.6805 0.0789 5.6985 -115.4715 -113.2812 -111.8240 1.7732 -2.4848 -1.1900 -1.9459 0.2444 1.7016 1.7732 -2.4848 -1.1900 -222.2124 -33.2966 -48.9513 -52.3081 -15.0247 -5.2480 -26.8337 -14.3322 -10.6726 10.3391 -6469.2740 -1018.5549 -1100.9248 -211.7341 105.9259 -200.6661 30.0828 34.9875 45.6566 -1195.0093 -1169.3474 -359.9644 21.0146 30.6038 -67.4142 0 -1533.601567 8.15E-9 7.556E-5 -1.4467516,0.1816896,1.2650621,1.318317,-1.8474019,-0.8847681 C01 [X(C13H16Cl2N2)] -1.9782124 -1.0545741 0.0310292 @ -0.000090481 -0.000006043 0.000098138 -0.000034851 -0.000009538 -0.000006433 -0.000047032 0.000099369 -0.000040417 0.000126054 0.000031172 0.000174726 0.000055842 0.000082266 0.000022507 0.000033863 -0.000018086 0.000008592 -0.000034860 0.000189635 -0.000007983 -0.000033754 -0.000086324 -0.000115532 -0.000037943 -0.000119034 -0.000045221 -0.000042404 0.000001547 0.000099039 -0.000072962 -0.000032041 0.000053454 -0.000166551 0.000041926 0.000084817 0.000082306 -0.000068559 -0.000357713 -0.000006360 -0.000049981 -0.000042563 0.000124007 0.000088342 0.000298777 0.000139937 0.000005382 0.000039272 -0.000119316 -0.000037448 -0.000114172 -0.000027032 -0.000004074 -0.000015477 -0.000016398 -0.000027468 0.000011238 -0.000007594 0.000000768 0.000021883 -0.000024992 -0.000011209 0.000004647 0.000029579 -0.000005043 -0.000009778 0.000015417 -0.000033956 -0.000011165 -0.000027118 -0.000043003 -0.000016494 0.000011869 -0.000010240 0.000011274 0.000002988 -0.000003273 -0.000036547 0.000033817 0.000024738 -0.000015329 0.000006671 0.000003838 -0.000037919 0.000086786 -0.000005666 0.000006615 0.000061790 0.000016316 -0.000037642 0.000008346 -0.000012055 0.000000802 -0.000029352 -0.000014300 -0.000055871 -0.000000271 0.000012041 0.000030475 255.05849999999987 AuxInfo=1/0/N:10,11,6,7,16,14,5,15,8,17,13,12,9,2,1,4,3/E:(1,2)/CRV:5.3,6.3,8.3,10.3,11.3,12.3,13.3,16.2/rA:33ClClNN2CCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s3s4s7;s8;s8;s4;s1s12;s12;s13;s14;s2s15s16;s5;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000213770 EM64L-G09RevD.01 26-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H16Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.05849999999987 0 1 AuxInfo=1/0/N:10,11,6,7,16,14,5,15,8,17,13,12,9,2,1,4,3/E:(1,2)/CRV:5.3,6.3,8.3,10.3,11.3,12.3,13.3,16.2/rA:33ClClNN2CCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s3s4s7;s8;s8;s4;s1s12;s12;s13;s14;s2s15s16;s5;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31833.inp" -scrdir="/scratch/" chk=000213770-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 000213770 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 35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000314 0.000098 0.043572 0.013830 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.825349e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1411.7502800704 218 496 218 71 71 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 33 33 33 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 0 0 0 0 0 0 255.05849999999987 AuxInfo=1/0/N:10,11,6,7,16,14,5,15,8,17,13,12,9,2,1,4,3/E:(1,2)/CRV:5.3,6.3,8.3,10.3,11.3,12.3,13.3,16.2/rA:33ClClNN2CCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s3s4s7;s8;s8;s4;s1s12;s12;s13;s14;s2s15s16;s5;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.550447 0.000000 4.353160 8.312400 0.000000 3.149217 6.078249 2.372755 0.000000 5.052928 9.217161 1.481849 3.638490 0.000000 4.915195 8.508684 2.382617 3.707075 1.550770 0.000000 3.594921 6.998179 2.366693 2.570225 2.437866 1.550572 0.000000 5.029518 9.026752 1.489368 2.974995 2.585785 3.811377 3.813745 0.000000 3.405694 6.962811 1.381962 1.316716 2.383599 2.430069 1.534456 2.554208 0.000000 5.865132 8.988604 2.508579 3.183380 3.702401 4.679175 4.575423 1.546713 3.194338 0.000000 4.444146 8.853292 2.512006 3.222083 3.583137 4.749898 4.439382 1.548082 3.148507 2.568365 0.000000 2.821853 4.680649 3.677329 1.401632 4.773331 4.484359 3.057594 4.368335 2.399974 4.485097 4.432066 0.000000 1.831290 4.097481 4.501293 2.501615 5.429106 5.061103 3.534335 5.232394 3.233038 5.620018 4.972912 1.427961 0.000000 4.123626 4.111376 4.670230 2.446542 5.771811 5.353342 4.016138 5.289256 3.454422 5.023320 5.526203 1.429116 2.420683 0.000000 2.775041 2.792566 5.878557 3.791313 6.763236 6.238768 4.688584 6.612695 4.570074 6.890147 6.318865 2.494600 1.407535 2.824072 0.000000 4.638432 2.803770 6.007028 3.749647 7.040856 6.475091 5.059626 6.656716 4.726197 6.404161 6.768848 2.486731 2.807969 1.408420 2.457020 0.000000 4.087020 1.825868 6.496907 4.252820 7.450061 6.841257 5.321421 7.206073 5.158339 7.204127 7.089355 2.854788 2.414885 2.425921 1.407212 1.409088 0.000000 6.125220 10.111236 2.136456 4.408481 1.105362 2.223061 3.369211 2.820737 3.235496 3.712460 4.060426 5.616389 6.409269 6.479774 7.741661 7.796852 8.334052 0.000000 4.964822 9.644739 2.143787 4.199179 1.110923 2.215697 2.977138 2.957886 3.001588 4.336616 3.552840 5.287741 5.706293 6.444329 7.046400 7.661110 7.902435 1.791678 0.000000 5.758160 8.753053 2.888868 4.097590 2.187369 1.104240 2.190888 4.223751 2.941734 4.781631 5.390116 4.840058 5.612622 5.449447 6.717463 6.572696 7.117838 2.404136 3.075520 0.000000 5.267380 9.013379 3.315846 4.629104 2.215701 1.102191 2.225072 4.691685 3.365081 5.696635 5.493826 5.279034 5.634660 6.199632 6.734660 7.214201 7.431759 2.802518 2.434818 1.786820 0.000000 3.981139 6.379178 3.226624 2.847342 3.378467 2.234390 1.102511 4.626661 2.190869 5.118556 5.308531 2.928514 3.462832 3.557457 4.387841 4.454556 4.791935 4.169336 4.030073 2.430501 2.821530 0.000000 2.897606 6.845205 2.975173 3.002170 2.964335 2.214158 1.106363 4.318540 2.158308 5.279372 4.606509 3.262016 3.272193 4.405585 4.373732 5.280749 5.247598 4.015532 3.115994 3.080123 2.451582 1.781357 0.000000 5.878276 10.085560 2.073706 4.019187 2.551699 4.010718 4.398536 1.108328 3.386721 2.165176 2.166974 5.413274 6.237497 6.336320 7.633023 7.713585 8.261889 2.430730 2.771058 4.386132 4.765477 5.279547 4.894734 0.000000 6.600956 9.751392 3.458330 4.108875 4.569086 5.687748 5.628489 2.184939 4.219948 1.105341 2.797303 5.363285 6.439094 5.869243 7.684392 7.206408 7.999233 4.474506 5.067109 5.811317 6.665556 6.208563 6.267355 2.506496 0.000000 5.388015 8.019355 2.794927 2.542540 4.180283 4.889027 4.444699 2.184215 2.979740 1.101767 2.833269 3.681920 4.881606 4.079126 6.061472 5.424904 6.267711 4.399023 4.852977 4.993771 5.946208 4.827903 5.126266 3.083315 1.796077 0.000000 6.542420 9.381309 2.753704 3.670558 3.666356 4.515573 4.647868 2.198149 3.482083 1.105036 3.528998 4.927155 6.169440 5.299265 7.409773 6.689475 7.610482 3.428801 4.483114 4.372607 5.550776 5.080972 5.512323 2.501496 1.793027 1.793787 0.000000 4.214529 9.148967 2.757545 3.720176 3.459276 4.637298 4.411689 2.202400 3.404447 3.530918 1.105247 4.835698 5.126402 6.084053 6.474054 7.266165 7.414396 4.048332 3.094530 5.444518 5.188789 5.396411 4.358359 2.511108 3.806362 3.848431 4.376054 0.000000 5.378740 9.633994 3.460650 4.144569 4.469532 5.744359 5.518872 2.186194 4.187660 2.802829 1.105253 5.325249 5.887333 6.313165 7.181823 7.540635 7.903015 4.763600 4.408574 6.321126 6.489779 6.368146 5.711113 2.504064 2.577029 3.177860 3.806560 1.791461 0.000000 3.738057 7.867964 2.808055 2.601496 4.081900 4.970898 4.312477 2.189292 2.940544 2.832703 1.101990 3.623139 4.101291 4.709065 5.387653 5.869998 6.137318 4.714332 4.153372 5.608393 5.758071 5.047361 4.418651 3.087586 3.164723 2.652178 3.850836 1.791652 1.794231 0.000000 4.982538 4.978728 4.591161 2.637878 5.721640 5.384579 4.262418 5.100028 3.564689 4.555414 5.566619 2.163208 3.408828 1.094388 3.918252 2.175173 3.422820 6.266480 6.526550 5.297322 6.331615 3.801306 4.880328 6.103624 5.385149 3.605560 4.675462 6.261402 6.272869 4.859932 0.000000 2.887838 2.932081 6.611987 4.675765 7.402146 6.868304 5.341177 7.349614 5.347834 7.763753 6.908712 3.478963 2.177899 3.916936 1.092919 3.450278 2.183560 8.433016 7.551290 7.442424 7.233443 5.109835 4.826781 8.334089 8.528749 6.980370 8.336461 6.926479 7.762591 5.987965 5.011031 0.000000 5.731930 2.938569 6.822249 4.623718 7.855511 7.251991 5.916416 7.429507 5.590733 6.998196 7.635961 3.474525 3.901629 2.178945 3.446268 1.093667 2.178953 8.531312 8.554249 7.216292 8.016562 5.215465 6.234667 8.474492 7.765037 5.991090 7.186939 8.209966 8.353538 6.752507 2.515414 4.352973 0.000000 C13H16Cl2N2 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 0 0 0 0 0 0 255.05849999999987 AuxInfo=1/0/N:10,11,6,7,16,14,5,15,8,17,13,12,9,2,1,4,3/E:(1,2)/CRV:5.3,6.3,8.3,10.3,11.3,12.3,13.3,16.2/rA:33ClClNN2CCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s3s4s7;s8;s8;s4;s1s12;s12;s13;s14;s2s15s16;s5;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7210089 0.1847085 0.1795672 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= 10153 NPrTT= 49858 LenC2= 8971 LenP2D= 28559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.02D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 33 MxSgA2= 33. 1 Closed 1 0 1 -1533.26570049720 -1533.30973700490 -0.044036507695 -1533.49373552312 -0.183998518218 -1532.56403499462 0.929700528500 -1533.48235640974 -0.918321415126 -1533.59895103600 -0.116594626254 -1533.60111522136 -0.002164185358 -1533.60134745995 -0.000232238600 -1533.60143983859 -0.000092378638 -1533.60144733006 -0.000007491466 -1533.60155367980 -0.000106349736 -1533.60155358224 0.000000097555 -1533.60155368316 -0.000000100920 -1533.60155407833 -0.000000395166 -1533.60155412354 -0.000000045214 -1533.60155412524 -0.000000001695 -1533.60155412549 -0.000000000251 -1533.60155412541 0.000000000072 -1533.60155412546 -0.000000000049 -1533.60155413 19 1.527849060114e+03 -6.435516610335e+03 1.962315716026e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185679. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 5.00D+02 1.41D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 8.15D+01 1.48D+00. 99 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 6.79D-01 1.27D-01. 99 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 8.41D-04 3.35D-03. 63 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 1.54D-07 2.50D-05. 8 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 1.24D-11 3.48D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.90D-15 6.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 469 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.945 8.163 146.196 -5.824 -14.454 127.530 450.101 19.852 267.296 -14.082 -51.422 212.194 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2248.500S 2017-11-26T04:07:58.000+01:00 -100.70271 -100.69742 -14.02926 -13.97938 -9.98098 -9.96440 -9.96183 -9.95277 -9.94642 -9.94573 -9.92314 -9.91746 -9.91654 -9.91296 -9.91219 -9.88061 -9.88051 -9.18163 -9.17642 -7.00727 -7.00221 -6.99381 -6.99335 -6.98837 -6.98819 -0.90043 -0.84097 -0.80411 -0.77909 -0.74504 -0.74158 -0.68736 -0.68030 -0.67244 -0.63619 -0.61569 -0.56912 -0.55852 -0.55543 -0.54189 -0.49635 -0.46311 -0.45399 -0.43900 -0.43462 -0.41634 -0.40263 -0.38920 -0.38719 -0.38677 -0.38530 -0.37307 -0.36692 -0.35312 -0.34294 -0.34030 -0.33093 -0.32962 -0.32529 -0.32281 -0.30748 -0.30483 -0.29485 -0.27816 -0.27408 -0.26934 -0.26307 -0.24156 -0.22536 -0.19326 -0.17690 -0.04782 -0.04001 -0.02993 -0.01144 0.01035 0.06211 0.07243 0.08143 0.09282 0.10383 0.11199 0.11734 0.12412 0.12810 0.12896 0.13537 0.14197 0.14826 0.15104 0.15639 0.16078 0.16782 0.17555 0.17950 0.18579 0.19268 0.20158 0.20787 0.21004 0.21790 0.22132 0.22936 0.24131 0.24972 0.26291 0.27117 0.28002 0.28356 0.28708 0.29306 0.30136 0.31110 0.32257 0.33072 0.33728 0.33868 0.34131 0.34892 0.35427 0.35727 0.36238 0.38211 0.38422 0.39475 0.39861 0.40726 0.41255 0.41563 0.42035 0.42566 0.43380 0.43750 0.44953 0.46105 0.48080 0.49891 0.51409 0.51620 0.52260 0.53886 0.54900 0.56833 0.57864 0.60457 0.60599 0.62027 0.62729 0.65058 0.67901 0.69677 0.69957 0.72676 0.73733 0.76242 0.77770 0.78263 0.81034 0.82985 0.85995 0.88251 0.88631 0.89985 0.91095 0.93812 0.95276 0.96393 0.96974 0.98017 0.98860 1.01087 1.03101 1.04595 1.06780 1.08132 1.10556 1.10923 1.11799 1.12576 1.14630 1.15202 1.18259 1.19050 1.19991 1.21540 1.25654 1.27252 1.31147 1.37548 1.40092 1.41917 1.51282 1.57761 5.87960 5.89793 5.90781 5.91454 5.91662 5.94616 8.78866 8.87703 22.28004 22.44327 22.51240 22.52487 22.53547 22.57111 22.60208 22.63520 22.64146 22.64549 22.66166 22.67845 22.76908 31.53340 31.61741 217.68481 217.78974 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 28 29 30 31 32 33 Cl Cl N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.068470 -0.065977 -0.180550 -0.109108 -0.378996 -0.458316 -0.509872 -0.032490 0.192171 -0.686787 -0.689395 0.399245 -0.279860 -0.356258 -0.221827 -0.212705 -0.106149 0.226700 0.222782 0.232892 0.231516 0.254361 0.254012 0.192936 0.207245 0.266308 0.208999 0.211063 0.208271 0.265340 0.253376 0.275649 0.253895 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl N N C C C C C C C C C C C C C -0.068470 -0.065977 -0.180550 -0.109108 0.070487 0.006092 -0.001500 0.160446 0.192171 -0.004235 -0.004721 0.399245 -0.279860 -0.102883 0.053822 0.041190 -0.106149 0.00000 -2.05515032e+00 -2.61027174e-01 -8.57044172e-01 2.66944977e+02 8.16316424e+00 1.46195636e+02 -5.82403091e+00 -1.44535762e+01 1.27530055e+02 -8.3689 -6.1226 0.0017 0.0028 0.0030 7.7957 28.1080 39.0014 49.5631 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.0297 38.9355 49.5333 61.2788 108.4108 116.4606 130.4400 149.6147 164.7022 175.1413 186.8948 206.3606 236.1208 272.9127 292.1745 318.6658 322.2489 367.6638 403.1447 429.4815 441.1925 472.5230 504.9891 531.0267 547.6394 591.5261 612.8961 647.6994 671.4241 710.7613 723.2118 814.8201 829.3580 849.8855 859.6792 874.7299 895.7793 918.7047 937.5480 942.1816 942.4209 973.8852 1021.4658 1037.8308 1073.2815 1077.0233 1128.9899 1133.5200 1138.7885 1143.2830 1162.3227 1184.6533 1211.4909 1221.0487 1233.4267 1248.1165 1284.2179 1303.2097 1311.6326 1316.0798 1326.1354 1349.0061 1370.8161 1383.4984 1389.5437 1427.6563 1454.0087 1455.2959 1466.2441 1473.0063 1477.8326 1479.5044 1497.2424 1500.9720 1545.0607 1587.8808 1657.4800 2947.9288 2985.2106 2986.2140 2993.8665 3007.1147 3017.3476 3034.3925 3077.0191 3077.2704 3082.4045 3095.2695 3105.5123 3110.8964 3152.5906 3174.5679 3178.0111 5.9490 5.4516 3.9998 3.3167 3.2662 3.2998 3.0569 5.4071 6.4712 1.8771 11.5427 1.0652 1.0963 8.4354 3.0634 4.5374 4.7390 10.3333 3.1537 3.3996 3.4654 4.4452 5.5643 4.0053 3.4952 3.6660 3.1851 5.2807 3.4379 4.8542 4.0399 1.5105 3.9684 1.9671 1.3753 2.5976 1.6098 1.1799 2.3399 1.4664 1.3434 2.6976 3.6517 2.1138 1.6687 2.3707 1.4203 2.0130 2.3277 2.2239 1.3966 1.9976 1.5952 1.3405 1.4920 2.3060 1.5934 1.6173 1.3775 1.3848 3.9103 1.5896 1.2114 3.2493 1.3730 2.1927 1.2347 1.0460 1.2438 1.1099 1.3746 1.1013 1.0586 1.2610 8.4322 7.3948 9.4552 1.0669 1.0378 1.0489 1.0691 1.0632 1.0710 1.0882 1.0993 1.0996 1.0995 1.1043 1.1002 1.0995 1.0882 1.0962 1.0941 0.0028 0.0049 0.0058 0.0073 0.0226 0.0264 0.0306 0.0713 0.1034 0.0339 0.2375 0.0267 0.0360 0.3702 0.1541 0.2715 0.2899 0.8230 0.3020 0.3695 0.3974 0.5848 0.8360 0.6654 0.6176 0.7558 0.7049 1.3052 0.9131 1.4448 1.2449 0.5909 1.6083 0.8371 0.5989 1.1711 0.7610 0.5868 1.2118 0.7670 0.7030 1.5074 2.2449 1.3414 1.1325 1.6202 1.0666 1.5239 1.7785 1.7127 1.1117 1.6518 1.3795 1.1776 1.3373 2.1165 1.5483 1.6184 1.3963 1.4132 4.0517 1.7044 1.3412 3.6643 1.5620 2.6332 1.5380 1.3052 1.5755 1.4189 1.7688 1.4204 1.3982 1.6738 11.8599 10.9853 15.3044 5.4626 5.4490 5.5110 5.6461 5.6645 5.7451 5.9032 6.1323 6.1352 6.1547 6.2337 6.2515 6.2694 6.3723 6.5089 6.5103 0.6392 0.5615 0.4524 1.6448 0.4435 0.4572 0.0964 3.6836 0.0457 3.9807 0.6520 0.0589 0.4175 1.1177 0.7646 0.5185 0.1099 4.3806 8.1898 9.3247 8.4942 1.7377 8.8652 7.2973 5.1404 11.7258 5.4651 9.7231 24.5042 38.8344 13.5413 40.3334 6.1016 13.1586 23.6266 0.9064 6.0615 3.8659 4.7853 0.0769 0.3350 10.5004 46.0048 4.5775 9.1982 31.7685 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