Gaussian 09 GINC-KIMIK2072 CBGUSER 000213775 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 311.5201999999998 0 1 AuxInfo=1/0/N:12,11,10,6,7,17,15,9,5,16,18,14,13,8,1,2,4,3/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:36BrClNN2CCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3s4s7;s3;s9;s10;s11;s4;s1s13;s13;s14;s15;s2s16s17;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7627.inp" -scrdir="/scratch/" chk=000213775.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 000213775 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 79 35 14 14 12 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 1 1 78.9183361 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 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 1.0078250 1.0078250 3 3 2 2 0 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 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 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 R35 R36 R37 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 14 18 5 8 9 8 13 6 19 20 7 21 22 8 23 24 10 25 26 11 27 28 12 29 30 31 32 33 14 15 16 17 34 18 35 18 36 1.8978 1.7242 1.4964 1.4141 1.4841 1.3049 1.4088 1.5435 1.1164 1.1091 1.538 1.1031 1.1041 1.5208 1.1078 1.1054 1.5361 1.1114 1.1193 1.5327 1.1099 1.1084 1.5262 1.1075 1.1137 1.0963 1.0956 1.0965 1.413 1.4085 1.3892 1.395 1.0894 1.3994 1.0913 1.399 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 A65 A66 A67 5 5 8 8 3 3 3 6 6 19 5 5 5 7 7 21 6 6 6 8 8 23 3 3 4 3 3 3 10 10 25 9 9 9 11 11 27 10 10 10 12 12 29 11 11 11 31 31 32 4 4 14 1 1 13 13 13 17 14 14 18 15 15 18 2 2 16 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 9 9 13 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 4 7 7 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 31 32 33 32 33 33 14 15 15 13 16 16 17 34 34 18 35 35 18 36 36 16 17 17 110.0722 118.3076 120.8256 124.7764 105.8971 111.572 108.0711 111.6024 111.9467 107.7391 106.1537 111.1396 110.9063 111.3098 110.9159 106.4908 105.9457 111.7234 111.9274 110.1464 110.8327 106.3335 121.3877 109.4007 129.1332 115.1805 107.6132 106.6506 111.0934 109.0158 106.8911 113.2881 109.6642 108.8407 110.433 109.692 104.5462 111.7188 109.9571 109.641 109.7409 109.6975 105.9197 111.6528 111.3304 111.5893 107.4937 107.1552 107.379 117.6432 122.7925 119.157 115.0873 122.9769 121.9337 119.6408 119.6643 120.6844 117.4338 121.5338 121.0324 119.5547 120.2682 120.177 118.7308 118.9929 122.2763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D87 D88 D89 D90 D91 D92 D93 D94 D95 8 8 8 9 9 9 5 5 9 9 5 5 5 8 8 8 13 13 8 8 3 3 3 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 23 23 24 24 3 3 3 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 4 4 15 15 4 4 14 14 1 1 13 13 13 13 34 34 14 14 35 35 15 15 36 36 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 9 9 9 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 8 8 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 19 20 6 19 20 4 7 4 7 10 25 26 10 25 26 3 7 14 15 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 3 4 3 4 3 4 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 31 32 33 31 32 33 31 32 33 1 16 1 16 17 34 17 34 18 35 18 35 18 36 18 36 2 17 2 17 2 16 2 16 16.2372 -105.3797 136.3497 160.9707 39.3538 -78.9168 167.2957 -15.645 23.592 -159.3488 -72.9663 51.5401 165.942 67.8709 -167.6227 -53.2208 172.6178 -3.8056 89.1633 -98.2322 -10.3423 -131.5165 110.2223 111.2552 -9.9191 -128.1803 -127.8902 110.9355 -7.3257 1.5488 -118.4131 122.4616 122.6135 2.6517 -116.4736 -119.0096 121.0286 1.9033 8.4899 -174.7467 129.4771 -53.7596 -113.1287 63.6346 81.6839 -42.1941 -156.0069 -40.9813 -164.8593 81.3279 -158.5192 77.6028 -36.21 -177.3946 60.5021 -55.5658 -53.9378 -176.0411 67.891 60.771 -61.3322 -177.4001 60.0079 -179.8444 -59.8859 -177.7648 -57.6171 62.3415 -61.7884 58.3593 178.3178 -7.24 172.2408 179.8775 -0.6417 -172.0914 6.7408 0.4061 179.2383 -179.9024 0.1351 0.6581 -179.3044 -0.2207 179.6481 -179.0407 0.828 179.5889 -0.4648 -0.4484 179.4979 -179.7983 0.2555 0.3328 -179.6134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 216 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 36 36 36 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= 10878 NPrTT= 53391 LenC2= 9614 LenP2D= 30866. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 225 RedAO= T EigKep= 5.74D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00234 0.00316 0.00398 0.00496 0.00552 0.00907 0.01317 0.01681 0.01917 0.02003 0.02067 0.02099 0.02108 0.02130 0.02138 0.02170 0.02310 0.03033 0.03412 0.03542 0.03588 0.04296 0.04541 0.04756 0.04864 0.05099 0.05279 0.05386 0.05496 0.05596 0.05748 0.06058 0.06862 0.07221 0.08129 0.08282 0.08379 0.08718 0.09452 0.09646 0.10932 0.12167 0.12416 0.12978 0.15792 0.15952 0.16001 0.16002 0.16012 0.16053 0.17731 0.20775 0.21591 0.21867 0.22025 0.22798 0.23415 0.23733 0.23951 0.24503 0.24981 0.25038 0.25288 0.25828 0.27108 0.27696 0.28551 0.29186 0.29430 0.29589 0.29971 0.30909 0.31737 0.31997 0.32216 0.32537 0.32612 0.32644 0.32792 0.32865 0.32895 0.33062 0.33141 0.33246 0.33394 0.34091 0.34124 0.34227 0.34645 0.34677 0.34888 0.35435 0.41216 0.42340 0.42914 0.44336 0.45296 0.46034 0.47152 0.49562 0.65606 RFO step: Lambda=-2.41014770D-08. 1 2 3 0.00214264 0.00000181 0.00000000 0.00000400 0.00000383 0.00000383 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 R35 R36 R37 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 A62 A63 A64 A65 A66 A67 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 D87 D88 D89 D90 D91 D92 D93 D94 D95 3.71977 3.45014 2.79540 2.60961 2.78298 2.48468 2.64849 2.93675 2.09646 2.08976 2.93392 2.08278 2.08654 2.89575 2.09090 2.08360 2.92640 2.09257 2.09089 2.91928 2.09073 2.09731 2.91809 2.09827 2.09424 2.09042 2.08913 2.09085 2.70069 2.70145 2.66389 2.66085 2.06823 2.65940 2.06490 2.66185 2.06673 1.97443 2.16543 2.14104 2.16449 1.80341 1.93992 1.92787 1.94779 1.96440 1.88097 1.81579 1.95491 1.91689 1.96917 1.91976 1.88679 1.81127 1.95286 1.98159 1.90032 1.94241 1.87480 2.12850 1.89276 2.26183 1.99510 1.88063 1.87183 1.92640 1.89553 1.89126 2.00304 1.89148 1.87723 1.91831 1.90637 1.86192 1.96050 1.91327 1.90929 1.91233 1.90381 1.86201 1.93366 1.94706 1.93747 1.88269 1.87802 1.88227 2.16626 2.08664 2.02594 2.08953 2.05015 2.14322 2.13651 2.04916 2.09746 2.06613 2.10741 2.10964 2.07337 2.10525 2.10457 2.07482 2.08729 2.12105 0.29799 -1.79327 2.40286 -2.91466 1.27727 -0.80978 -3.13999 -0.01276 0.07152 -3.08444 -1.71162 0.43647 2.46926 1.35234 -2.78276 -0.74997 -3.10929 0.04999 1.35402 -1.89165 -0.44890 -2.58106 1.60533 1.63695 -0.49521 -2.59200 -2.52873 1.62229 -0.47450 0.44396 -1.60212 2.55532 2.56667 0.52059 -1.60515 -1.60828 2.62882 0.50308 -0.27891 2.84687 1.80348 -1.35392 -2.41641 0.70937 1.10514 -1.04615 -3.05295 -1.01799 3.11391 1.10711 -3.08897 1.04292 -0.96387 3.08461 0.95423 -1.08183 -1.06171 3.09110 1.05504 0.97544 -1.15493 3.09220 1.04210 3.13988 -1.04346 -3.11018 -1.01240 1.08745 -1.07778 1.01999 3.11984 -0.06265 3.05283 -3.10346 0.01202 -3.06272 0.06815 -0.01703 3.11384 3.11762 -0.02120 0.00158 -3.13724 0.00829 -3.13727 -3.12229 0.01534 3.13821 -0.01126 -0.00615 3.12756 3.14016 0.00650 0.00253 -3.13113 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00017 -0.00010 -0.00018 -0.00021 0.00025 0.00034 0.00032 0.00038 0.00047 0.00045 0.00044 0.00053 0.00051 -0.00042 -0.00024 -0.00054 -0.00036 -0.00049 -0.00031 0.00054 0.00053 0.00051 0.00056 0.00055 0.00053 0.00051 0.00050 0.00048 0.00054 0.00057 0.00056 0.00057 0.00060 0.00060 0.00058 0.00061 0.00060 -0.00020 -0.00019 -0.00018 -0.00026 -0.00024 -0.00023 -0.00022 -0.00020 -0.00019 -0.00009 -0.00012 -0.00005 -0.00008 0.00008 0.00009 0.00003 0.00004 0.00004 0.00004 0.00006 0.00006 0.00002 0.00004 0.00001 0.00003 0.00004 0.00000 0.00004 0.00000 -0.00008 -0.00004 -0.00010 -0.00006 -0.00005 0.00009 0.00008 0.00012 -0.00002 -0.00008 -0.00002 -0.00011 0.00000 -0.00001 -0.00009 0.00002 0.00002 0.00001 0.00005 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00021 0.00034 -0.00012 0.00014 -0.00017 0.00006 0.00006 -0.00006 0.00009 0.00001 -0.00032 0.00019 -0.00006 0.00017 -0.00004 0.00005 -0.00021 -0.00006 0.00012 -0.00008 0.00020 0.00002 0.00004 -0.00013 0.00009 0.00005 0.00009 -0.00018 0.00004 -0.00004 0.00004 0.00011 -0.00002 -0.00001 0.00005 -0.00009 -0.00005 -0.00001 -0.00004 0.00007 -0.00004 0.00004 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00007 0.00003 0.00004 0.00000 0.00003 -0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00105 0.00119 0.00109 0.00130 0.00145 0.00135 -0.00027 0.00012 -0.00055 -0.00015 0.00125 0.00141 0.00140 0.00153 0.00169 0.00168 -0.00033 -0.00081 0.00047 0.00050 -0.00175 -0.00185 -0.00199 -0.00180 -0.00190 -0.00205 -0.00177 -0.00187 -0.00201 0.00181 0.00206 0.00198 0.00192 0.00217 0.00209 0.00207 0.00232 0.00224 -0.00123 -0.00080 -0.00145 -0.00102 -0.00136 -0.00092 0.00151 0.00139 0.00146 0.00132 0.00120 0.00127 0.00128 0.00116 0.00123 0.00002 0.00011 0.00013 0.00012 0.00020 0.00022 0.00003 0.00011 0.00013 -0.00043 -0.00044 -0.00043 -0.00051 -0.00052 -0.00051 -0.00055 -0.00056 -0.00055 -0.00026 -0.00015 -0.00028 -0.00017 0.00011 0.00009 0.00012 0.00010 0.00020 0.00017 0.00009 0.00006 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00004 0.00004 0.00007 -0.00006 -0.00009 -0.00005 -0.00008 3.71972 3.45023 2.79548 2.60973 2.78296 2.48460 2.64848 2.93663 2.09646 2.08974 2.93383 2.08279 2.08655 2.89576 2.09095 2.08357 2.92640 2.09258 2.09089 2.91927 2.09075 2.09732 2.91810 2.09826 2.09423 2.09043 2.08913 2.09085 2.70068 2.70144 2.66389 2.66086 2.06822 2.65940 2.06491 2.66185 2.06674 1.97422 2.16577 2.14092 2.16463 1.80324 1.93998 1.92794 1.94773 1.96450 1.88098 1.81547 1.95510 1.91684 1.96934 1.91972 1.88684 1.81106 1.95280 1.98171 1.90023 1.94261 1.87483 2.12853 1.89263 2.26192 1.99516 1.88072 1.87165 1.92644 1.89549 1.89130 2.00314 1.89146 1.87722 1.91836 1.90628 1.86187 1.96049 1.91323 1.90936 1.91229 1.90386 1.86197 1.93367 1.94706 1.93748 1.88268 1.87801 1.88228 2.16619 2.08667 2.02598 2.08953 2.05019 2.14320 2.13649 2.04919 2.09746 2.06614 2.10739 2.10965 2.07336 2.10527 2.10455 2.07483 2.08727 2.12106 0.29903 -1.79209 2.40396 -2.91335 1.27871 -0.80843 -3.14027 -0.01264 0.07097 -3.08459 -1.71036 0.43788 2.47066 1.35387 -2.78107 -0.74829 -3.10962 0.04917 1.35449 -1.89115 -0.45065 -2.58291 1.60334 1.63515 -0.49712 -2.59405 -2.53049 1.62042 -0.47651 0.44577 -1.60006 2.55730 2.56860 0.52276 -1.60306 -1.60622 2.63113 0.50532 -0.28014 2.84607 1.80203 -1.35494 -2.41777 0.70844 1.10665 -1.04477 -3.05149 -1.01666 3.11511 1.10838 -3.08769 1.04408 -0.96265 3.08463 0.95434 -1.08170 -1.06159 3.09130 1.05526 0.97548 -1.15481 3.09233 1.04167 3.13944 -1.04389 -3.11069 -1.01292 1.08694 -1.07834 1.01944 3.11929 -0.06291 3.05268 -3.10374 0.01185 -3.06261 0.06823 -0.01690 3.11394 3.11782 -0.02103 0.00168 -3.13717 0.00829 -3.13728 -3.12227 0.01535 3.13823 -0.01122 -0.00611 3.12763 3.14010 0.00641 0.00248 -3.13121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.009975 0.002142 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.690141e-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 R35 R36 R37 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 14 18 5 8 9 8 13 6 19 20 7 21 22 8 23 24 10 25 26 11 27 28 12 29 30 31 32 33 14 15 16 17 34 18 35 18 36 1.9684 1.8257 1.4793 1.3809 1.4727 1.3148 1.4015 1.5541 1.1094 1.1059 1.5526 1.1022 1.1041 1.5324 1.1065 1.1026 1.5486 1.1073 1.1065 1.5448 1.1064 1.1098 1.5442 1.1104 1.1082 1.1062 1.1055 1.1064 1.4291 1.4295 1.4097 1.4081 1.0945 1.4073 1.0927 1.4086 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 5 5 8 8 3 3 3 6 6 19 5 5 5 7 7 21 6 6 6 8 8 23 3 3 4 3 3 3 10 10 25 9 9 9 11 11 27 10 10 10 12 12 29 11 11 11 31 31 32 4 4 14 1 1 13 13 13 17 14 14 18 15 15 18 2 2 16 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 9 9 13 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 4 7 7 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 31 32 33 32 33 33 14 15 15 13 16 16 17 34 34 18 35 35 18 36 36 16 17 17 113.1264 124.0701 122.6726 124.0161 103.3277 111.1492 110.4588 111.6001 112.5519 107.7717 104.0368 112.0083 109.8299 112.8253 109.9942 108.1053 103.778 111.8905 113.5366 108.8802 111.2922 107.4183 121.9539 108.4469 129.5931 114.3111 107.752 107.2481 110.3745 108.6058 108.3614 114.7656 108.374 107.5572 109.9111 109.227 106.68 112.3281 109.6223 109.3941 109.5683 109.0805 106.685 110.7908 111.5581 111.009 107.8701 107.6029 107.8464 124.1177 119.5555 116.078 119.7211 117.4651 122.7977 122.4131 117.4085 120.1756 118.3807 120.7454 120.8737 118.7951 120.6217 120.5828 118.8783 119.5929 121.5273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 8 8 8 9 9 9 5 5 9 9 5 5 5 8 8 8 13 13 8 8 3 3 3 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 23 23 24 24 3 3 3 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 4 4 15 15 4 4 14 14 1 1 13 13 13 13 34 34 14 14 35 35 15 15 36 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 9 9 9 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 8 8 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 19 20 6 19 20 4 7 4 7 10 25 26 10 25 26 3 7 14 15 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 3 4 3 4 3 4 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 31 32 33 31 32 33 31 32 33 1 16 1 16 17 34 17 34 18 35 18 35 18 36 18 36 2 17 2 17 2 16 2 17.0734 -102.7471 137.6739 -166.9975 73.1821 -46.397 -179.9083 -0.7311 4.0975 -176.7253 -98.0684 25.008 141.4779 77.4834 -159.4402 -42.9702 -178.149 2.864 77.5795 -108.3834 -25.7201 -147.8841 91.9785 93.7904 -28.3736 -148.5109 -144.8854 92.9506 -27.1867 25.4373 -91.7948 146.4093 147.0596 29.8276 -91.9684 -92.1478 150.6202 28.8242 -15.9803 163.1137 103.3319 -77.5741 -138.4501 40.6439 63.3197 -59.9402 -174.921 -58.3263 178.4138 63.433 -176.9851 59.7549 -55.2258 176.735 54.6736 -61.984 -60.8316 177.1071 60.4494 55.8888 -66.1725 177.1698 59.708 179.9018 -59.786 -178.2 -58.0062 62.3061 -61.7525 58.4413 178.7535 -3.5895 174.9145 -177.8152 0.6888 -175.4809 3.9044 -0.9756 178.4098 178.6266 -1.2147 0.0908 -179.7506 0.4748 -179.7524 -178.894 0.8788 179.8063 -0.6453 -0.3526 179.1958 179.9177 0.3725 0.1448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 311.5201999999998 AuxInfo=1/0/N:12,11,10,6,7,17,15,9,5,16,18,14,13,8,1,2,4,3/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:36BrClNN2CCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3s4s7;s3;s9;s10;s11;s4;s1s13;s13;s14;s15;s2s16s17;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.586077 0.000000 4.295552 8.174763 0.000000 2.915537 5.906191 2.371670 0.000000 4.950164 9.097430 1.496405 3.615165 0.000000 4.764380 8.431055 2.426328 3.721369 1.543537 0.000000 3.727251 6.904754 2.396085 2.553557 2.463532 1.538024 0.000000 3.321618 6.811299 1.414116 1.304946 2.385676 2.442021 1.520784 0.000000 4.619958 8.766048 1.484124 2.899990 2.558931 3.802434 3.779473 2.520562 0.000000 4.076676 8.905047 2.549953 3.418099 3.271441 4.409305 4.366645 3.213760 1.536120 0.000000 4.926157 10.129379 3.306285 4.691906 3.352054 4.569981 4.970313 4.173393 2.563321 1.532729 0.000000 5.036692 10.496070 4.630834 5.588676 4.651671 5.647855 5.946637 5.234229 3.913312 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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 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 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.21129 0.78764 1.12043 1.26888 1.28787 0.32122 0.44267 0.48241 0.02366 0.02522 0.02580 0.74381 1.22406 0.97423 1.01009 1.08568 0.92478 1.78487 1.80154 1.80274 0.22818 0.22725 0.22745 0.70259 0.91001 0.92206 0.56154 0.92326 0.96371 1.15933 0.83092 0.83090 0.72985 0.93837 1.10989 0.98743 0.07264 0.33622 0.14444 1.15946 0.83062 0.85205 0.75841 0.93900 0.98982 1.07541 -0.07401 0.25882 0.29215 1.17434 0.81416 0.73257 0.62986 0.89658 0.93150 0.79697 0.11733 0.19828 0.07638 1.17425 0.81425 0.72300 0.62335 0.84350 0.92784 0.90462 0.05844 0.23146 0.16360 1.17422 0.81417 0.72428 0.64173 0.90412 0.92065 0.86894 0.13343 0.19321 0.12967 1.17450 0.81415 0.77570 0.32833 0.84439 0.79547 0.87697 -0.03154 0.15124 0.15750 1.17433 0.81423 0.73193 0.65191 0.90566 0.86678 0.85731 0.15446 0.10320 0.14546 1.17428 0.81421 0.72609 0.60874 0.89843 0.86480 0.90566 0.12041 0.07845 0.16104 1.17429 0.81425 0.72594 0.59287 0.88612 0.87849 0.89637 0.12704 0.09745 0.14489 1.17422 0.81433 0.72569 0.68431 0.92299 0.87808 0.92036 0.22398 0.13942 0.22134 1.17435 0.81395 0.76349 0.34187 0.86504 0.89100 0.83664 -0.05902 -0.12572 0.06623 1.17441 0.81386 0.73971 0.72047 0.86240 0.86715 0.84673 0.04183 0.09369 0.22627 1.17434 0.81406 0.75200 0.52579 0.90930 0.89537 0.82905 0.00251 0.23093 0.22217 1.17433 0.81402 0.75160 0.49924 0.89919 0.90628 0.83526 -0.03034 0.16487 0.17439 1.17435 0.81408 0.75283 0.49706 0.93808 0.87223 0.82025 0.09302 0.05501 0.17615 1.17434 0.81402 0.75018 0.61432 0.80085 0.91782 0.88914 -0.04517 0.07213 0.18522 0.51555 0.27743 0.51569 0.25446 0.51480 0.25104 0.51558 0.24520 0.50804 0.23595 0.50947 0.23453 0.51258 0.29180 0.50536 0.25264 0.50978 0.24780 0.51241 0.28621 0.51511 0.28414 0.51862 0.29776 0.51477 0.26304 0.51536 0.26672 0.51401 0.27054 0.51441 0.22643 0.50992 0.22203 0.51357 0.23275 -3.7619 2.7246 1.4791 4.8747 -123.8847 -121.1020 -122.3603 2.2906 -1.6818 0.6523 -1.4357 1.3470 0.0887 2.2906 -1.6818 0.6523 -153.7794 86.7354 -2.5529 -21.8541 48.8594 -9.7093 -28.8233 32.3593 4.1076 -15.6624 -7675.5672 -1680.5171 -792.0535 376.1307 239.4725 276.6029 -15.3783 238.7389 -26.5525 -1489.5242 -1343.8053 -404.6410 -48.3936 74.5857 113.3725 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 0 0 0 311.5201999999998 AuxInfo=1/0/N:12,11,10,6,7,17,15,9,5,16,18,14,13,8,1,2,4,3/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:36BrClNN2CCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3s4s7;s3;s9;s10;s11;s4;s1s13;s13;s14;s15;s2s16s17;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.670891 0.000000 4.467375 8.301391 0.000000 3.239261 6.076720 2.357479 0.000000 5.230342 9.228945 1.479261 3.632420 0.000000 5.126186 8.512184 2.379744 3.705719 1.554059 0.000000 3.809086 7.010030 2.365237 2.577818 2.448665 1.552561 0.000000 3.546840 6.955629 1.380948 1.314838 2.387443 2.427304 1.532365 0.000000 5.077646 8.931773 1.472688 2.875728 2.607265 3.802472 3.785234 2.504309 0.000000 4.668861 9.120438 2.538645 3.400549 3.551875 4.778108 4.553633 3.284351 1.548586 0.000000 4.986713 10.053476 3.151115 4.471498 3.583524 4.905077 4.929824 4.028659 2.605542 1.544814 0.000000 5.308044 10.567832 4.586902 5.486297 5.067238 6.297045 6.159267 5.262086 3.969594 2.565835 1.544189 0.000000 2.950684 4.678685 3.667519 1.401522 4.780442 4.492924 3.076127 2.398929 4.272800 4.650333 5.661686 6.506995 0.000000 1.968420 4.100702 4.529234 2.500726 5.501473 5.141340 3.615762 3.266309 5.182320 5.219509 5.996102 6.592744 1.429144 0.000000 4.261417 4.109957 4.621603 2.446309 5.716351 5.288117 3.972401 3.415728 5.151608 5.734249 6.890182 7.785644 1.429547 2.425337 0.000000 2.901963 2.792045 5.898792 3.789832 6.827133 6.305565 4.753480 4.591635 6.554742 6.581741 7.364846 7.861740 2.492420 1.409670 2.822923 0.000000 4.781724 2.803111 5.966842 3.749384 6.998985 6.421441 5.027335 4.695529 6.527473 7.000554 8.116707 8.897391 2.486790 2.814217 1.408059 2.457174 0.000000 4.222099 1.825735 6.485923 4.251328 7.460600 6.846161 5.335330 5.152184 7.110427 7.345501 8.303558 8.912720 2.852963 2.419414 2.424347 1.407292 1.408590 0.000000 5.162152 9.713087 2.145504 4.214185 1.109401 2.217031 3.001513 3.021411 3.023717 3.515756 3.076875 4.451315 5.329012 5.821153 6.428946 7.161591 7.665812 7.964067 0.000000 6.291481 10.087074 2.134171 4.385992 1.105851 2.226254 3.372403 3.229750 2.838788 3.972432 4.018192 5.546215 5.599161 6.459326 6.389479 7.779601 7.716395 8.311338 1.789580 0.000000 5.489267 9.042758 3.306797 4.628110 2.216659 1.102158 2.225489 3.359144 4.696441 5.506340 5.360898 6.665742 5.297420 5.734414 6.145670 6.828283 7.175555 7.458807 2.428220 2.812911 0.000000 5.967228 8.720007 2.899169 4.100220 2.190528 1.104148 2.191320 2.945259 4.204497 5.414881 5.708543 7.167251 4.837563 5.675589 5.360731 6.758977 6.487091 7.092301 3.071109 2.402092 1.786131 0.000000 3.137684 6.901187 2.976791 3.018320 2.984810 2.217123 1.106458 2.160945 4.318165 4.749404 4.899242 5.942003 3.304724 3.389472 4.397101 4.481228 5.288426 5.303010 3.157622 4.032231 2.449727 3.078166 0.000000 4.201129 6.370262 3.225112 2.859953 3.383767 2.234583 1.102595 2.188815 4.574991 5.439257 5.963202 7.174002 2.943444 3.536166 3.499837 4.439503 4.402821 4.788568 4.049584 4.162440 2.825379 2.424752 1.780549 0.000000 6.105412 9.964081 2.095099 3.898044 2.689944 4.069842 4.435055 3.360248 1.107338 2.195076 2.859877 4.273460 5.298228 6.250726 6.090186 7.623085 7.487559 8.141270 3.081165 2.489385 4.897329 4.341455 5.034355 5.236601 0.000000 5.288331 8.476295 2.087906 2.614238 3.399731 4.339319 4.108938 2.674636 1.106454 2.171572 3.535700 4.734270 3.933119 5.021646 4.573223 6.308717 5.950906 6.680216 4.002099 3.574422 5.345128 4.558404 4.759013 4.684995 1.795091 0.000000 3.742682 8.184065 2.785693 2.845233 3.970339 4.926094 4.349889 3.044674 2.168478 1.106366 2.185092 2.822305 3.903345 4.306465 5.061878 5.626256 6.229464 6.448591 3.962608 4.602942 5.657034 5.621090 4.413212 5.152012 3.093614 2.481323 0.000000 5.518945 9.704281 3.456658 4.141369 4.485865 5.769298 5.573129 4.216710 2.160278 1.109849 2.178860 2.773878 5.350797 5.972265 6.302262 7.276707 7.552529 7.961405 4.490966 4.728563 6.537157 6.311065 5.826169 6.401006 2.522431 2.440302 1.777832 0.000000 6.008313 10.976958 3.457477 5.179351 3.597473 5.072775 5.410764 4.587135 2.820780 2.184353 1.110356 2.183106 6.462796 6.928394 7.615525 8.320230 8.905746 9.196751 3.069647 3.737510 5.487571 5.774602 5.501709 6.456168 2.625055 3.812776 3.100595 2.553311 0.000000 4.419230 9.660662 2.858942 4.242631 3.028154 4.177490 4.206197 3.593361 2.872379 2.179816 1.108223 2.175205 5.344533 5.560385 6.647604 6.922223 7.830807 7.929248 2.333482 3.674797 4.492065 5.100767 4.030102 5.282078 3.233844 3.871609 2.518830 3.093512 1.779787 0.000000 4.548096 9.815670 4.780018 5.215074 5.416612 6.462326 6.064717 5.171424 4.295445 2.826642 2.195648 1.106203 6.048904 5.942103 7.359740 7.124109 8.357213 8.236826 4.851324 6.060005 6.838642 7.379645 5.726136 7.015746 4.837754 4.931970 2.632328 3.121993 3.107609 2.535176 0.000000 5.878043 11.341634 5.257978 6.345878 5.469983 6.677241 6.675987 5.974724 4.800260 3.532076 2.204822 1.105519 7.344621 7.338585 8.670896 8.589769 9.765592 9.711444 4.673261 5.923653 6.880431 7.598402 6.358832 7.733328 4.979726 5.668425 3.834362 3.796710 2.530797 2.524950 1.787845 0.000000 6.107317 11.117254 5.168526 6.007265 5.764698 7.085376 6.964325 5.913163 4.266201 2.830699 2.198585 1.106429 7.061396 7.242598 8.249427 8.492750 9.376505 9.467271 5.255739 6.108700 7.542021 7.871944 6.851731 7.947233 4.459498 4.889555 3.192988 2.582676 2.550649 3.103419 1.785539 1.787759 0.000000 5.113046 4.977689 4.511431 2.637375 5.613389 5.263073 4.176371 3.500964 4.930244 5.737104 6.994191 8.010127 2.163768 3.412773 1.094459 3.917176 2.174789 3.421475 6.456201 6.117167 6.218353 5.148418 4.831607 3.701954 5.750367 4.210852 5.232069 6.214614 7.596131 6.845350 7.713927 8.928990 8.392528 0.000000 2.987452 2.925376 6.654541 4.677450 7.504190 6.975672 5.436410 5.386935 7.319963 7.183235 7.817156 8.154406 3.478836 2.180846 3.915589 1.092700 3.447868 2.180057 7.710427 8.512235 7.375883 7.522352 4.969112 5.189142 8.397032 7.166642 6.182747 7.892508 8.821826 7.323038 7.324951 8.801985 8.826697 5.009777 0.000000 5.875196 2.938538 6.765396 4.623551 7.783154 7.163046 5.858684 5.546937 7.281814 7.858108 9.044363 9.864795 3.474820 3.907875 2.178884 3.446603 1.093666 2.178949 8.529291 8.413784 7.940237 7.088483 6.219037 5.135043 8.183518 6.608074 7.138382 8.344150 9.786559 8.799507 9.355918 10.760115 10.294296 2.515316 4.349873 0.000000 0.4852375 0.1578420 0.1395487 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= 218 218 218 218 218 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10878 NPrTT= 53391 LenC2= 9592 LenP2D= 30687. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 225 RedAO= T EigKep= 6.26D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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= 221 221 221 221 221 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1125.87527260795 -1125.94237694814 -0.067104340194 -1126.13456429134 -0.192187343201 -1125.09704142188 1.037522869460 -1126.07982049561 -0.982779073730 -1126.22322450561 -0.143404009998 -1126.22548554334 -0.002261037731 -1126.22567242010 -0.000186876760 -1126.22574992905 -0.000077508943 -1126.22575261957 -0.000002690526 -1126.22575278105 -0.000000161475 -1126.22575280465 -0.000000023601 -1126.22575280853 -0.000000003880 -1126.22575280917 -0.000000000636 -1126.22575280917 -0.000000000005 -1126.22575280923 -0.000000000061 -1126.22575281 16 1.113233472526e+03 -5.352642796964e+03 1.754716706548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=329172697. IVT= 173197 IEndB= 173197 NGot= 402653184 MDV= 79251963 LenX= 79251963 LenY= 79200897 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= 25425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.48004293e+00 1.07192761e+00 5.81908611e-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 34 35 36 35 17 7 7 6 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 1 1 -0.010096384 -0.023989149 0.015399522 0.045534268 -0.014416535 0.003148854 0.003664421 -0.016950695 0.021543896 0.003574783 0.010802042 -0.010520414 -0.007966160 0.005541521 -0.006727957 -0.001989958 0.007671888 0.007510462 0.009055259 -0.001210556 0.003963305 -0.010409037 0.011206080 -0.012357997 0.012571705 0.010668265 -0.018236605 0.003479681 -0.003093374 0.000176438 -0.002252296 0.001112251 0.004355855 -0.004241470 -0.002594521 0.002615869 -0.023434506 0.000607124 0.000386874 0.004822373 0.007871463 -0.005030748 -0.002917994 0.003668071 -0.001941436 0.001409536 -0.007066012 0.004807952 0.005672768 0.005482471 -0.003115613 -0.023135467 0.007902214 -0.002337267 0.007402398 0.007923378 -0.002126678 -0.000966149 -0.001854397 0.002161451 -0.000698330 -0.000343342 -0.000587010 -0.000229979 -0.000507609 -0.000786787 -0.000309507 0.000294685 -0.003334129 0.000466159 -0.000987558 -0.001559514 0.001619282 -0.001773065 0.001295934 -0.003424607 0.001225137 0.007734140 -0.001008481 0.002752999 -0.000594292 -0.002336290 0.000845406 -0.000837471 -0.000522688 0.000904047 -0.001158363 -0.003485663 -0.007641573 -0.004142849 0.005599337 -0.001684338 0.003241950 -0.005577106 -0.000959147 0.004045123 -0.000691748 -0.003152703 -0.005759178 -0.001819782 0.001946649 -0.001551509 0.000619232 -0.000919561 0.000805202 0.002022401 0.000718444 -0.000487009 0.045534268 0.008367471 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1126.25072302805 -1126.25073344755 -0.000010419501 -1126.25073325457 0.000000192972 -1126.25073348110 -0.000000226528 -1126.25073349553 -0.000000014427 -1126.25073349690 -0.000000001370 -1126.25073349711 -0.000000000209 -1126.25073349709 0.000000000018 -1126.25073349710 -0.000000000012 -1126.25073350 9 1.112652899009e+03 -5.318243670280e+03 1.737850546345e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=329172697. IVT= 173197 IEndB= 173197 NGot= 402653184 MDV= 79251963 LenX= 79251963 LenY= 79200897 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= 25425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.697580 -14.030763 -13.980887 -9.981428 -9.962012 -9.960114 -9.953813 -9.946666 -9.932399 -9.923481 -9.918127 -9.917524 -9.915057 -9.912947 -9.893514 -9.890094 -9.881619 -9.176576 -7.002367 -6.988517 -6.988344 -0.902709 -0.839539 -0.802833 -0.765785 -0.742304 -0.737541 -0.705678 -0.683561 -0.673903 -0.651822 -0.636670 -0.583119 -0.564592 -0.556845 -0.543197 -0.526347 -0.497749 -0.470167 -0.456574 -0.437269 -0.435334 -0.417683 -0.408871 -0.401144 -0.390725 -0.386451 -0.382639 -0.375619 -0.370468 -0.364255 -0.351877 -0.342611 -0.340738 -0.332993 -0.325920 -0.322821 -0.316643 -0.303674 -0.301207 -0.284690 -0.283072 -0.272214 -0.271245 -0.264600 -0.252074 -0.243510 -0.223066 -0.193778 -0.178246 -0.051734 -0.048907 -0.038635 -0.013983 -0.000707 0.034621 0.041581 0.051417 0.066359 0.079115 0.082222 0.091978 0.096376 0.110255 0.116343 0.121716 0.125032 0.129167 0.132771 0.140500 0.144109 0.150589 0.158829 0.161425 0.162549 0.164356 0.173057 0.181863 0.189434 0.193238 0.195445 0.202877 0.212095 0.212956 0.218422 0.223618 0.226343 0.243803 0.250145 0.256536 0.262185 0.269047 0.287245 0.289654 0.291844 0.295964 0.297193 0.312203 0.312923 0.326874 0.333650 0.340954 0.342079 0.349982 0.350806 0.353573 0.356405 0.366962 0.372507 0.378206 0.389253 0.396392 0.396750 0.403319 0.404179 0.414104 0.422294 0.425615 0.436890 0.442059 0.445851 0.455656 0.472755 0.482357 0.489817 0.503016 0.509966 0.517936 0.525178 0.539795 0.544881 0.556171 0.574429 0.596722 0.607590 0.618620 0.630011 0.641799 0.656360 0.671580 0.697895 0.722055 0.760321 0.765415 0.777936 0.807271 0.821901 0.840785 0.859704 0.878628 0.889936 0.920992 0.935934 0.942363 0.957632 0.969585 0.973880 0.983669 0.996060 1.020766 1.035281 1.056882 1.069883 1.080011 1.087700 1.089625 1.104661 1.124334 1.142767 1.152753 1.162506 1.179456 1.195993 1.214361 1.229731 1.272982 1.289745 1.314823 1.394221 1.414125 1.438039 1.515093 1.554310 5.880625 5.911199 5.915193 8.028465 8.830497 22.284473 22.443384 22.494814 22.522281 22.535107 22.570540 22.588861 22.606326 22.639788 22.650496 22.660794 22.671819 22.678429 22.771291 31.522281 31.604561 217.713752 137.016910 22.045786 22.045065 15.957481 15.956604 15.956441 15.955907 15.958615 15.958565 15.954111 15.955019 15.957747 15.956028 15.954772 15.958997 15.957635 15.957609 21.398117 20.479085 20.497662 20.497499 1.807225 1.794982 1.959073 1.662960 1.398291 1.488618 1.426621 1.799851 1.541518 1.471717 1.812073 1.471300 1.493593 1.442145 1.673378 1.314244 1.386239 1.215274 1.053560 1.387755 1.352807 1.504958 1.029734 1.254061 1.152955 1.283330 1.145886 1.073750 1.200936 1.194852 1.168111 1.237522 1.774151 1.264054 1.234909 1.250506 1.153803 1.257507 1.475440 1.225833 1.085535 1.379292 1.020904 2.321121 0.868509 1.838910 1.077935 1.788388 1.734679 1.584281 1.415838 1.678008 1.864561 2.437944 0.539974 0.485249 0.404279 1.312374 1.241544 1.068392 1.568496 1.156967 1.129931 1.017552 1.333649 1.237960 1.235635 1.206550 1.365519 1.229923 1.317717 1.252601 1.264972 1.331381 1.262994 0.999078 1.187834 1.117894 1.039436 1.197200 1.353159 1.203431 1.132206 1.245232 1.105995 1.236130 1.826742 1.753600 1.487219 1.431410 1.259957 1.386929 1.417417 1.543154 1.375197 1.482842 1.671747 1.535372 1.826539 1.714292 1.480167 1.625458 1.860035 1.589440 1.713257 1.912020 1.826652 1.491211 1.762722 1.837187 2.181646 1.467436 2.016712 1.903725 2.205682 1.762238 1.697737 2.032415 1.765546 2.179071 2.125307 1.789495 2.012579 2.302681 1.766980 2.155268 2.214601 2.114190 3.063947 1.802893 1.854451 2.021060 2.063356 3.234057 2.052477 2.314994 2.055538 2.893264 2.272519 3.053865 2.226947 2.498347 2.327100 2.506270 2.733238 2.372980 2.533789 2.933859 2.767143 2.762333 2.972363 2.912737 2.885101 3.059066 2.999190 2.961127 2.938660 3.017470 2.915018 2.774888 2.682638 3.123151 2.857959 2.620721 2.751525 2.768253 3.001310 2.682670 2.812652 2.753089 2.714894 2.707178 2.709978 2.605736 2.683366 2.766072 2.951757 2.811895 2.992258 3.322236 3.601666 4.013788 16.519312 16.513731 16.580380 4.247816 34.148706 57.406363 57.408486 57.414202 57.405652 57.410438 57.404397 57.401566 57.396753 57.391362 57.387093 57.375651 57.378995 57.387025 57.381433 80.071229 80.068508 561.919053 1.112652899009D+03 PT4892.500S 2017-11-26T03:57:15.000+01:00 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 28 29 30 31 32 33 34 35 36 Br Cl N N C 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 H H 0.002902 -0.017840 -0.139991 -0.081734 -0.367966 -0.464313 -0.504422 0.113295 -0.405274 -0.352107 -0.337718 -0.704717 0.432172 -0.386503 -0.355517 -0.188835 -0.193079 -0.172852 0.207016 0.229843 0.234153 0.239228 0.256011 0.256001 0.195623 0.242007 0.242420 0.201383 0.200748 0.183612 0.222187 0.217922 0.215451 0.259159 0.268054 0.253684 0.00000 -9.96011 -9.95381 -9.94667 -9.93240 -9.92348 -9.91813 -9.91752 -9.91506 -9.91295 -9.89351 -9.89009 -9.88162 -9.17658 -7.00237 -6.98852 -6.98834 -0.90271 -0.83954 -0.80283 -0.76578 -0.74230 -0.73754 -0.70568 -0.68356 -0.67390 -0.65182 -0.63667 -0.58312 -0.56459 -0.55685 -0.54320 -0.52635 -0.49775 -0.47017 -0.45657 -0.43727 -0.43533 -0.41768 -0.40887 -0.40114 -0.39072 -0.38645 -0.38264 -0.37562 -0.37047 -0.36426 -0.35188 -0.34261 -0.34074 -0.33299 -0.32592 -0.32282 -0.31664 -0.30367 -0.30121 -0.28469 -0.28307 -0.27221 -0.27125 -0.26460 -0.25207 -0.24351 -0.22307 -0.19378 -0.17825 -0.05173 -0.04891 -0.03863 -0.01398 -0.00071 0.03462 0.04158 0.05142 0.06636 0.07911 0.08222 0.09198 0.09638 0.11026 0.11634 0.12172 0.12503 0.12917 0.13277 0.14050 0.14411 0.15059 0.15883 0.16142 0.16255 0.16436 0.17306 0.18186 0.18943 0.19324 0.19545 0.20288 0.21210 0.21296 0.21842 0.22362 0.22634 0.24380 0.25014 0.25654 0.26219 0.26905 0.28724 0.28965 0.29184 0.29596 0.29719 0.31220 0.31292 0.32687 0.33365 0.34095 0.34208 0.34998 0.35081 0.35357 0.35641 0.36696 0.37251 0.37821 0.38925 0.39639 0.39675 0.40332 0.40418 0.41410 0.42229 0.42561 0.43689 0.44206 0.44585 0.45566 0.47276 0.48236 0.48982 0.50302 0.50997 0.51794 0.52518 0.53980 0.54488 0.55617 0.57443 0.59672 0.60759 0.61862 0.63001 0.64180 0.65636 0.67158 0.69789 0.72205 0.76032 0.76541 0.77794 0.80727 0.82190 0.84079 0.85970 0.87863 0.88994 0.92099 0.93593 0.94236 0.95763 0.96959 0.97388 0.98367 0.99606 1.02077 1.03528 1.05688 1.06988 1.08001 1.08770 1.08962 1.10466 1.12433 1.14277 1.15275 1.16251 1.17946 1.19599 1.21436 1.22973 1.27298 1.28974 1.31482 1.39422 1.41412 1.43804 1.51509 1.55431 5.88063 5.91120 5.91519 8.02846 8.83050 22.28447 22.44338 22.49481 22.52228 22.53511 22.57054 22.58886 22.60633 22.63979 22.65050 22.66079 22.67182 22.67843 22.77129 31.52228 31.60456 217.71375 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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-0.45436 0.46377 -0.97918 0.41007 0.09474 0.45640 0.33738 -0.18992 0.04069 0.20429 -0.48566 1.96239 -2.38150 0.70680 -0.00793 0.49621 0.95044 0.05090 0.45801 3.10473 -0.51049 0.10265 0.29473 -0.00216 0.09017 0.03191 0.17514 -0.29620 -0.06811 0.00326 0.02945 -0.13976 -0.01175 -0.10239 -0.04360 -0.02740 -0.03686 0.00862 -0.01003 0.00018 -0.01985 0.07752 -0.03568 -0.02319 -0.05502 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.21318 0.78581 1.19244 1.23660 1.23117 0.39722 0.44560 0.44959 0.02432 0.02369 0.02577 0.74383 1.22403 0.97454 1.01046 1.08700 0.92834 1.78312 1.80160 1.80286 0.22886 0.22768 0.22766 0.67325 0.90564 0.92090 0.59427 0.95262 0.97931 1.15917 0.83109 0.81919 0.70057 0.96335 1.11733 1.00360 0.08244 0.33178 0.14407 1.15944 0.83064 0.85020 0.75896 0.94580 0.99437 1.06652 -0.06029 0.26172 0.28201 1.17434 0.81423 0.73407 0.62526 0.90557 0.88991 0.83061 0.11390 0.16778 0.10318 1.17428 0.81425 0.72380 0.63590 0.83657 0.90299 0.92270 0.06382 0.16395 0.22198 1.17424 0.81418 0.72415 0.64898 0.91427 0.89486 0.87618 0.16595 0.15009 0.13391 1.17448 0.81420 0.77519 0.31350 0.84414 0.80916 0.87124 -0.05530 0.15287 0.15529 1.17432 0.81422 0.73351 0.64374 0.90777 0.89343 0.83272 0.15808 0.11126 0.12689 1.17430 0.81423 0.72613 0.61625 0.91120 0.85855 0.88810 0.15230 0.08060 0.12563 1.17431 0.81431 0.72546 0.60235 0.89133 0.86987 0.88999 0.14073 0.07679 0.15259 1.17426 0.81436 0.72424 0.69427 0.91576 0.86768 0.91703 0.22194 0.13767 0.22439 1.17438 0.81401 0.76262 0.36940 0.86492 0.86675 0.84673 -0.05397 -0.03303 -0.00382 1.17452 0.81387 0.74021 0.74220 0.85506 0.84622 0.82255 0.07837 0.11331 0.18043 1.17438 0.81406 0.75276 0.54120 0.90218 0.86434 0.84577 0.00339 0.24195 0.21237 1.17436 0.81404 0.75382 0.50927 0.88882 0.88202 0.85416 -0.03660 0.18021 0.15881 1.17438 0.81411 0.75361 0.51054 0.92835 0.84967 0.83971 0.08093 0.09956 0.15594 1.17447 0.81402 0.74652 0.65176 0.75348 0.89394 0.89310 -0.03619 0.09508 0.13096 0.51532 0.26264 0.51578 0.25849 0.51355 0.25516 0.51439 0.25155 0.50753 0.23604 0.51058 0.23470 0.51450 0.29108 0.50988 0.25070 0.51051 0.24293 0.51204 0.29865 0.51414 0.30185 0.51585 0.27972 0.51036 0.26702 0.51123 0.27508 0.51060 0.28124 0.51228 0.23263 0.50845 0.22105 0.51154 0.23440 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 34 35 36 Br Cl N N C 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 H H -0.025396 -0.065952 -0.152598 -0.089386 -0.358859 -0.460238 -0.496813 0.145208 -0.395944 -0.347282 -0.337728 -0.691602 0.392027 -0.366735 -0.352398 -0.178903 -0.206803 -0.117151 0.222031 0.225734 0.231288 0.234063 0.256430 0.254720 0.194421 0.239416 0.246554 0.189315 0.184011 0.204431 0.222627 0.213695 0.208162 0.255089 0.270502 0.254061 0.00000 -1.76595678e+00 1.45197032e+00 4.11679678e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4886 3.6905 1.0464 5.9045 -127.0918 -120.5121 -121.3510 0.2780 -1.9016 0.0248 -4.1068 2.4729 1.6339 0.2780 -1.9016 0.0248 -178.4396 99.8277 -35.0810 -32.7675 58.1607 -19.0649 -29.7373 37.2014 -5.3147 -14.7186 -7797.9193 -1839.6313 -902.2910 373.0087 178.6363 279.3822 -16.0185 157.5036 -18.1475 -1523.6957 -1348.5670 -445.4753 -50.4128 52.7738 117.6088 0 -1126.2507335 3.581E-9 9.595E-6 -3.0533132,1.8385228,1.2147904,0.2066547,-1.4137849,0.0184507 C01 [X(C14H18Br1Cl1N2)] -1.7659568 1.4519703 0.4116797 @ 0.000004476 0.000009137 0.000003518 0.000016432 -0.000002135 0.000000875 -0.000028614 0.000001904 0.000007813 -0.000020347 -0.000020324 0.000031383 0.000008851 -0.000014007 0.000012377 0.000003628 0.000004923 -0.000008548 -0.000006770 0.000003722 0.000002259 0.000031243 0.000020174 -0.000042841 0.000009095 -0.000001857 -0.000015923 0.000004353 0.000004204 0.000005698 0.000000373 -0.000004907 0.000005058 -0.000000412 0.000000307 0.000001728 0.000020352 0.000012192 -0.000016952 -0.000016140 -0.000008249 0.000004778 -0.000013726 0.000002841 0.000008980 -0.000008765 0.000011552 -0.000006415 0.000001050 0.000000673 -0.000002422 -0.000001202 0.000004398 -0.000001153 0.000006152 0.000001431 -0.000001888 -0.000003346 -0.000001927 0.000006342 0.000002072 0.000010961 -0.000001086 -0.000001400 -0.000000526 -0.000009047 -0.000005048 -0.000010380 0.000001372 -0.000006277 -0.000002547 0.000007270 -0.000002747 -0.000000677 -0.000000284 0.000000124 -0.000003373 0.000003747 0.000000116 -0.000005079 0.000002056 -0.000000494 -0.000004020 0.000000552 0.000002128 -0.000003808 -0.000003238 -0.000004654 0.000000978 -0.000001452 0.000005003 -0.000002461 0.000000655 0.000000215 -0.000003562 0.000005008 -0.000001288 -0.000005102 0.000000865 0.000001564 0.000001336 -0.000001870 0.000002607 0.000000365 0.000002340 0.000001396 0.000003841 -0.000001553 311.5201999999998 AuxInfo=1/0/N:12,11,10,6,7,17,15,9,5,16,18,14,13,8,1,2,4,3/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:36BrClNN2CCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3s4s7;s3;s9;s10;s11;s4;s1s13;s13;s14;s15;s2s16s17;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000213775 EM64L-G09RevD.01 26-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H18BrClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 311.5201999999998 0 1 AuxInfo=1/0/N:12,11,10,6,7,17,15,9,5,16,18,14,13,8,1,2,4,3/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:36BrClNN2CCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3s4s7;s3;s9;s10;s11;s4;s1s13;s13;s14;s15;s2s16s17;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8435.inp" -scrdir="/scratch/" chk=000213775-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 000213775 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 79 35 14 14 12 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 1 1 78.9183361 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 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 1.0078250 1.0078250 3 3 2 2 0 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 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 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| 0.000187 0.000053 0.111757 0.028359 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.534814e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1341.4894905108 225 511 225 70 70 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 36 36 36 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 0 0 0 311.5201999999998 AuxInfo=1/0/N:12,11,10,6,7,17,15,9,5,16,18,14,13,8,1,2,4,3/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:36BrClNN2CCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3s4s7;s3;s9;s10;s11;s4;s1s13;s13;s14;s15;s2s16s17;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.670891 0.000000 4.467375 8.301390 0.000000 3.239261 6.076720 2.357479 0.000000 5.230342 9.228945 1.479261 3.632419 0.000000 5.126187 8.512184 2.379743 3.705719 1.554058 0.000000 3.809086 7.010029 2.365237 2.577818 2.448665 1.552562 0.000000 3.546840 6.955628 1.380948 1.314838 2.387443 2.427304 1.532365 0.000000 5.077646 8.931772 1.472688 2.875727 2.607266 3.802473 3.785235 2.504310 0.000000 4.668861 9.120438 2.538645 3.400548 3.551875 4.778108 4.553633 3.284351 1.548586 0.000000 4.986713 10.053476 3.151115 4.471498 3.583524 4.905077 4.929824 4.028659 2.605542 1.544815 0.000000 5.308045 10.567832 4.586902 5.486296 5.067238 6.297045 6.159267 5.262086 3.969594 2.565835 1.544189 0.000000 2.950684 4.678685 3.667519 1.401522 4.780442 4.492924 3.076128 2.398929 4.272800 4.650333 5.661686 6.506995 0.000000 1.968420 4.100702 4.529234 2.500726 5.501473 5.141341 3.615763 3.266309 5.182319 5.219509 5.996102 6.592744 1.429144 0.000000 4.261417 4.109957 4.621603 2.446310 5.716351 5.288117 3.972401 3.415728 5.151608 5.734248 6.890182 7.785645 1.429546 2.425337 0.000000 2.901963 2.792044 5.898793 3.789833 6.827133 6.305565 4.753480 4.591635 6.554742 6.581741 7.364846 7.861741 2.492420 1.409670 2.822923 0.000000 4.781724 2.803111 5.966842 3.749385 6.998985 6.421441 5.027335 4.695529 6.527473 7.000554 8.116707 8.897392 2.486790 2.814217 1.408059 2.457174 0.000000 4.222100 1.825735 6.485923 4.251328 7.460600 6.846161 5.335330 5.152184 7.110426 7.345501 8.303558 8.912720 2.852962 2.419414 2.424347 1.407293 1.408590 0.000000 5.162152 9.713087 2.145504 4.214185 1.109401 2.217031 3.001513 3.021411 3.023718 3.515756 3.076875 4.451315 5.329012 5.821153 6.428946 7.161591 7.665812 7.964067 0.000000 6.291481 10.087074 2.134171 4.385992 1.105852 2.226254 3.372403 3.229750 2.838789 3.972432 4.018192 5.546215 5.599161 6.459326 6.389479 7.779601 7.716395 8.311339 1.789580 0.000000 5.489267 9.042758 3.306797 4.628110 2.216659 1.102158 2.225489 3.359144 4.696441 5.506340 5.360898 6.665742 5.297421 5.734414 6.145670 6.828284 7.175555 7.458807 2.428220 2.812910 0.000000 5.967228 8.720007 2.899169 4.100220 2.190528 1.104148 2.191321 2.945259 4.204498 5.414881 5.708543 7.167251 4.837564 5.675589 5.360731 6.758977 6.487091 7.092301 3.071109 2.402092 1.786130 0.000000 3.137684 6.901187 2.976791 3.018319 2.984810 2.217123 1.106457 2.160945 4.318166 4.749404 4.899243 5.942004 3.304724 3.389473 4.397101 4.481228 5.288426 5.303010 3.157622 4.032231 2.449727 3.078165 0.000000 4.201129 6.370261 3.225113 2.859954 3.383768 2.234584 1.102596 2.188815 4.574992 5.439257 5.963202 7.174003 2.943444 3.536166 3.499836 4.439503 4.402820 4.788568 4.049584 4.162441 2.825380 2.424753 1.780548 0.000000 6.105411 9.964080 2.095099 3.898043 2.689945 4.069842 4.435055 3.360248 1.107339 2.195075 2.859876 4.273459 5.298227 6.250726 6.090186 7.623085 7.487559 8.141269 3.081165 2.489385 4.897329 4.341455 5.034355 5.236602 0.000000 5.288330 8.476294 2.087905 2.614238 3.399731 4.339318 4.108938 2.674635 1.106453 2.171571 3.535700 4.734270 3.933119 5.021646 4.573223 6.308717 5.950906 6.680215 4.002098 3.574422 5.345127 4.558404 4.759012 4.684995 1.795091 0.000000 3.742682 8.184064 2.785693 2.845232 3.970339 4.926094 4.349889 3.044674 2.168477 1.106366 2.185092 2.822305 3.903345 4.306465 5.061878 5.626256 6.229464 6.448591 3.962608 4.602943 5.657034 5.621090 4.413212 5.152012 3.093614 2.481323 0.000000 5.518945 9.704281 3.456658 4.141369 4.485865 5.769298 5.573129 4.216710 2.160278 1.109849 2.178861 2.773878 5.350797 5.972265 6.302262 7.276707 7.552529 7.961404 4.490967 4.728563 6.537158 6.311065 5.826170 6.401007 2.522431 2.440303 1.777832 0.000000 6.008313 10.976958 3.457478 5.179350 3.597473 5.072774 5.410764 4.587135 2.820780 2.184353 1.110356 2.183106 6.462796 6.928394 7.615526 8.320230 8.905746 9.196751 3.069647 3.737510 5.487571 5.774602 5.501710 6.456169 2.625055 3.812776 3.100595 2.553311 0.000000 4.419230 9.660662 2.858943 4.242631 3.028154 4.177491 4.206198 3.593361 2.872379 2.179816 1.108223 2.175205 5.344533 5.560385 6.647604 6.922223 7.830807 7.929248 2.333482 3.674797 4.492066 5.100768 4.030103 5.282079 3.233844 3.871609 2.518830 3.093512 1.779787 0.000000 4.548096 9.815670 4.780018 5.215073 5.416611 6.462326 6.064717 5.171424 4.295445 2.826642 2.195647 1.106203 6.048904 5.942103 7.359740 7.124110 8.357214 8.236827 4.851324 6.060004 6.838642 7.379645 5.726136 7.015746 4.837753 4.931969 2.632328 3.121992 3.107609 2.535176 0.000000 5.878043 11.341634 5.257978 6.345877 5.469982 6.677241 6.675987 5.974724 4.800260 3.532076 2.204822 1.105518 7.344621 7.338586 8.670896 8.589769 9.765592 9.711444 4.673260 5.923653 6.880431 7.598402 6.358832 7.733328 4.979725 5.668425 3.834362 3.796709 2.530797 2.524950 1.787845 0.000000 6.107317 11.117254 5.168527 6.007265 5.764698 7.085376 6.964325 5.913163 4.266201 2.830700 2.198585 1.106429 7.061397 7.242599 8.249428 8.492751 9.376506 9.467271 5.255739 6.108700 7.542021 7.871944 6.851731 7.947234 4.459498 4.889556 3.192989 2.582677 2.550649 3.103419 1.785538 1.787758 0.000000 5.113047 4.977689 4.511432 2.637376 5.613390 5.263074 4.176372 3.500965 4.930244 5.737104 6.994191 8.010128 2.163768 3.412774 1.094459 3.917176 2.174789 3.421475 6.456202 6.117168 6.218354 5.148419 4.831608 3.701955 5.750367 4.210852 5.232069 6.214614 7.596131 6.845351 7.713927 8.928991 8.392529 0.000000 2.987452 2.925377 6.654541 4.677450 7.504190 6.975672 5.436410 5.386935 7.319963 7.183235 7.817155 8.154407 3.478836 2.180846 3.915590 1.092700 3.447868 2.180058 7.710427 8.512235 7.375883 7.522352 4.969112 5.189141 8.397031 7.166641 6.182747 7.892507 8.821826 7.323038 7.324951 8.801985 8.826697 5.009777 0.000000 5.875196 2.938538 6.765396 4.623552 7.783154 7.163047 5.858684 5.546937 7.281813 7.858107 9.044363 9.864796 3.474820 3.907875 2.178884 3.446604 1.093666 2.178949 8.529291 8.413784 7.940237 7.088483 6.219037 5.135043 8.183518 6.608074 7.138381 8.344150 9.786559 8.799507 9.355918 10.760115 10.294297 2.515315 4.349874 0.000000 C14H18BrClN2 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 0 0 0 311.5201999999998 AuxInfo=1/0/N:12,11,10,6,7,17,15,9,5,16,18,14,13,8,1,2,4,3/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:36BrClNN2CCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3s4s7;s3;s9;s10;s11;s4;s1s13;s13;s14;s15;s2s16s17;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4852375 0.1578420 0.1395487 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= 10878 NPrTT= 53391 LenC2= 9592 LenP2D= 30687. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 225 RedAO= T EigKep= 6.26D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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= 221 221 221 221 221 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1125.91697299975 -1125.96943661477 -0.052463615016 -1126.15394085801 -0.184504243235 -1125.07414390289 1.079796955121 -1126.10032776983 -1.026183866940 -1126.24780834869 -0.147480578863 -1126.25037853396 -0.002570185273 -1126.25058081240 -0.000202278442 -1126.25067435652 -0.000093544114 -1126.25067844071 -0.000004084197 -1126.25067868478 -0.000000244063 -1126.25067871800 -0.000000033222 -1126.25067872185 -0.000000003847 -1126.25067872227 -0.000000000419 -1126.25067872243 -0.000000000164 -1126.25067872239 0.000000000043 -1126.25067872 16 1.112653143073e+03 -5.318244017914e+03 1.737850705608e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=329173069. IVT= 173569 IEndB= 173569 NGot= 402653184 MDV= 79251591 LenX= 79251591 LenY= 79200525 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= 25425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652595 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=329010262. 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= 25425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 109 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 5.05D+02 1.36D+01. AX will form 109 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 8.39D+01 1.98D+00. 108 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 7.14D-01 1.31D-01. 108 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 8.62D-04 3.75D-03. 65 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 1.29D-07 2.71D-05. 7 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 7.40D-12 2.38D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 1.94D-15 6.19D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 508 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.351 -0.325 168.708 11.423 16.549 138.395 472.999 -5.613 288.383 22.885 57.497 240.832 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2738.400S 2017-11-26T04:08:48.000+01:00 -100.69757 -14.03077 -13.98089 -9.98143 -9.96201 -9.96010 -9.95381 -9.94667 -9.93240 -9.92348 -9.91813 -9.91753 -9.91506 -9.91295 -9.89351 -9.89009 -9.88162 -9.17657 -7.00236 -6.98851 -6.98834 -0.90272 -0.83954 -0.80283 -0.76577 -0.74231 -0.73753 -0.70568 -0.68356 -0.67390 -0.65182 -0.63667 -0.58312 -0.56460 -0.55684 -0.54320 -0.52635 -0.49775 -0.47017 -0.45658 -0.43727 -0.43533 -0.41768 -0.40887 -0.40114 -0.39073 -0.38645 -0.38263 -0.37562 -0.37047 -0.36426 -0.35188 -0.34261 -0.34073 -0.33300 -0.32592 -0.32282 -0.31664 -0.30368 -0.30120 -0.28469 -0.28307 -0.27222 -0.27123 -0.26460 -0.25204 -0.24351 -0.22306 -0.19378 -0.17825 -0.05172 -0.04890 -0.03864 -0.01399 -0.00070 0.03461 0.04164 0.05141 0.06636 0.07912 0.08222 0.09198 0.09637 0.11025 0.11635 0.12172 0.12503 0.12917 0.13277 0.14050 0.14411 0.15059 0.15884 0.16143 0.16255 0.16435 0.17306 0.18186 0.18944 0.19324 0.19544 0.20287 0.21210 0.21294 0.21841 0.22360 0.22633 0.24380 0.25013 0.25655 0.26219 0.26902 0.28724 0.28963 0.29185 0.29594 0.29717 0.31221 0.31294 0.32688 0.33364 0.34096 0.34205 0.35001 0.35081 0.35356 0.35641 0.36696 0.37253 0.37820 0.38924 0.39638 0.39675 0.40334 0.40418 0.41412 0.42228 0.42561 0.43690 0.44204 0.44585 0.45567 0.47273 0.48234 0.48982 0.50303 0.50998 0.51794 0.52519 0.53980 0.54487 0.55616 0.57445 0.59673 0.60760 0.61868 0.63004 0.64179 0.65640 0.67161 0.69793 0.72207 0.76033 0.76543 0.77798 0.80731 0.82194 0.84080 0.85972 0.87865 0.88995 0.92098 0.93594 0.94237 0.95763 0.96959 0.97390 0.98367 0.99605 1.02077 1.03529 1.05689 1.06988 1.07999 1.08770 1.08962 1.10466 1.12432 1.14278 1.15275 1.16251 1.17945 1.19599 1.21436 1.22973 1.27298 1.28972 1.31480 1.39421 1.41414 1.43801 1.51510 1.55431 5.88064 5.91123 5.91521 8.02853 8.83052 22.28448 22.44338 22.49481 22.52228 22.53510 22.57054 22.58886 22.60632 22.63979 22.65049 22.66079 22.67182 22.67843 22.77129 31.52227 31.60456 217.71376 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 34 35 36 Br Cl N N C 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 H H -0.025453 -0.065972 -0.152653 -0.089527 -0.358799 -0.460385 -0.496851 0.145602 -0.395694 -0.347480 -0.337675 -0.691541 0.391776 -0.366462 -0.352289 -0.179026 -0.206867 -0.117107 0.221994 0.225735 0.231319 0.234097 0.256410 0.254735 0.194379 0.239343 0.246593 0.189343 0.183989 0.204425 0.222604 0.213678 0.208149 0.255014 0.270519 0.254076 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 Br Cl N N C C C C C C C C C C C C C C -0.025453 -0.065972 -0.152653 -0.089527 0.088930 0.005031 0.014293 0.145602 0.038028 0.088456 0.050740 -0.047110 0.391776 -0.366462 -0.097276 0.091493 0.047209 -0.117107 0.00000 1.94232908e+00 -1.17194491e+00 5.01687779e-01 2.85350599e+02 -3.24509603e-01 1.68708046e+02 1.14226732e+01 1.65491802e+01 1.38395270e+02 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