Gaussian 09 GINC-KIMIK2029 CBGUSER 000257464 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 369.9745999999998 0 1 AuxInfo=1/0/N:19,17,18,14,15,11,16,6,5,8,10,7,13,12,9,2,1,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3/rA:32BrBrONCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s4;s3s7;s6;s7;s1s9;s2s11;s10;s10;s12s13;s14;s15;s17s18;s5;s5;s6;s6;s8;s8;s11;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27713.inp" -scrdir="/scratch/" chk=000257464.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 000257464 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 79 79 16 14 12 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 78.9183361 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 2 0 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 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 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 14 14 15 15 16 17 17 18 18 19 12 13 8 9 5 6 8 7 20 21 10 22 23 9 11 24 25 12 14 15 13 26 16 16 17 27 18 28 29 19 30 19 31 32 1.8964 1.9074 1.4585 1.3702 1.4982 1.4985 1.4847 1.504 1.1191 1.1137 1.5112 1.1178 1.1132 1.4132 1.3962 1.1108 1.1084 1.4076 1.4031 1.402 1.3988 1.0922 1.3961 1.3974 1.3966 1.092 1.3983 1.0877 1.0943 1.3992 1.0892 1.398 1.0888 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 6 4 4 4 7 7 20 4 4 4 10 10 22 5 5 9 3 3 3 4 4 24 3 3 7 6 6 14 7 7 13 1 1 9 2 2 11 10 10 17 10 10 18 12 12 13 14 14 19 15 15 19 17 17 18 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 6 8 8 7 20 21 20 21 21 10 22 23 22 23 23 9 11 11 4 24 25 24 25 25 7 12 12 14 15 15 13 26 26 9 16 16 11 16 16 17 27 27 18 28 28 13 29 29 19 30 30 19 31 31 18 32 32 116.2209 112.3154 111.0775 111.2861 109.9895 106.5909 113.4996 109.8429 109.938 106.8441 110.5355 107.6927 112.7302 108.226 110.8356 106.5936 119.8926 121.1315 118.9633 109.3034 101.1168 106.2684 110.9154 115.8515 112.1945 122.8119 116.2742 120.9117 120.249 119.869 119.8665 119.5468 120.0272 120.4247 120.3723 119.9051 119.7226 119.0665 119.0392 121.8937 119.9679 119.5509 120.4771 119.8905 120.4856 119.6237 118.9519 120.2654 120.7824 120.175 119.8362 119.9887 120.2258 119.7995 119.9748 119.8738 120.0389 120.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 6 6 6 8 8 8 5 5 5 8 8 8 5 5 5 6 6 6 4 4 20 20 21 21 4 4 22 22 23 23 5 5 11 11 5 5 9 9 3 3 7 7 6 6 15 15 6 6 14 14 7 7 26 26 1 1 9 9 2 2 11 11 10 10 27 27 10 10 28 28 14 14 30 30 15 15 31 31 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 8 8 8 9 9 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 4 24 25 7 12 7 20 21 7 20 21 10 22 23 10 22 23 3 24 25 3 24 25 9 11 9 11 9 11 14 15 14 15 14 15 3 12 3 12 13 26 13 26 1 16 1 16 17 27 17 27 18 28 18 28 2 16 2 16 13 29 13 29 12 29 12 29 19 30 19 30 19 31 19 31 18 32 18 32 17 32 17 32 -45.2989 -162.3195 80.3981 13.1791 -167.3506 -174.2858 66.6839 -50.6545 -48.9236 -167.9539 74.7076 -62.6504 179.3109 62.0115 172.1015 54.0629 -63.2365 64.4165 175.0608 -55.5533 -169.6473 -59.003 70.3829 16.5744 -162.123 133.5937 -45.1037 -109.1094 72.1932 -49.6998 131.7354 68.012 -110.5528 -175.4352 6.0 1.6646 -177.7818 -179.6097 0.9439 178.3656 -1.2275 -0.3436 -179.9368 -0.0892 179.9007 179.3919 -0.6181 -178.544 2.1951 0.0209 -179.24 178.3425 -1.4936 -0.2279 179.936 179.6811 -0.589 -0.7274 179.0025 179.6847 -0.1429 -0.3053 179.8671 -179.3528 0.4739 0.9172 -179.2561 0.1845 -179.857 179.4385 -0.603 0.2306 -179.8036 -179.9318 0.0339 -0.1824 179.8248 179.8592 -0.1335 -0.0257 179.967 -179.9914 0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 192 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47994 LenC2= 8719 LenP2D= 28503. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T EigKep= 4.79D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00192 0.00678 0.00795 0.01427 0.01500 0.01549 0.01784 0.02040 0.02059 0.02067 0.02084 0.02094 0.02101 0.02105 0.02109 0.02113 0.02113 0.02115 0.02121 0.02125 0.02130 0.02137 0.04398 0.04955 0.06276 0.06383 0.06754 0.07726 0.09643 0.09984 0.10156 0.11604 0.12005 0.13273 0.15938 0.15972 0.16000 0.16000 0.16002 0.16019 0.16073 0.17342 0.18169 0.18442 0.19581 0.21040 0.21995 0.22032 0.22260 0.22975 0.23570 0.24042 0.24517 0.24763 0.25003 0.25097 0.25489 0.29707 0.31171 0.31366 0.31740 0.31896 0.32187 0.32244 0.32559 0.32822 0.33033 0.33528 0.34335 0.34562 0.34591 0.34914 0.34971 0.35031 0.35122 0.35887 0.39845 0.41643 0.41669 0.41774 0.44432 0.45204 0.45398 0.45828 0.45911 0.46073 0.46566 0.48481 0.49319 RFO step: Lambda=-3.98024393D-08. 1 2 3 0.00193690 0.00000173 0.00000000 0.00000166 0.00000140 0.00000140 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 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 3.68585 3.70999 2.81821 2.64156 2.78367 2.78403 2.73184 2.88390 2.08754 2.11766 2.88957 2.09537 2.11192 2.69219 2.66983 2.07836 2.11204 2.68153 2.67828 2.67579 2.65687 2.06873 2.66033 2.66594 2.66857 2.07129 2.67239 2.07441 2.06416 2.67449 2.07098 2.67156 2.07087 2.07067 1.96742 2.03453 1.95743 2.05961 1.91676 1.89329 1.95468 1.90987 1.92071 1.86736 1.96979 1.86933 1.95830 1.90372 1.89896 1.85973 2.09932 2.09739 2.08613 1.92756 1.83668 1.84079 1.93747 1.98817 1.92479 2.13857 2.06365 2.08096 2.10430 2.09919 2.07902 2.09360 2.08829 2.10113 2.08313 2.08110 2.11892 2.08580 2.07664 2.12071 2.10135 2.07166 2.11012 2.10454 2.08841 2.09024 2.06547 2.10127 2.11642 2.09874 2.09086 2.09359 2.09507 2.09266 2.09544 2.08761 2.09808 2.09748 -0.85181 -2.94394 1.30376 0.25382 -2.89131 3.01864 0.93205 -1.12496 -0.81415 -2.90074 1.32543 -1.17286 3.01499 0.98013 2.70122 0.60588 -1.42897 1.17484 -3.07802 -0.89279 -2.66878 -0.63846 1.54677 0.21046 -2.90317 2.28689 -0.82674 -1.94911 1.22045 -0.66812 2.51324 1.40735 -1.69448 -2.85366 0.32770 0.06121 -3.07681 -3.10818 0.03699 3.09398 -0.02833 -0.01986 3.14102 -0.01526 3.11699 3.12291 -0.02803 -3.09800 0.05434 0.00428 -3.12656 3.09340 -0.04870 -0.00900 3.13208 -3.14034 -0.00725 -0.01817 3.11491 3.13366 -0.00145 0.00140 -3.13372 -3.13354 0.00151 0.01651 -3.13162 0.00286 -3.13980 3.13347 -0.00920 0.00658 -3.14110 -3.13450 0.00100 -0.00534 3.14086 3.13733 0.00035 0.00065 3.13763 -3.13484 0.00214 0.00001 0.00001 -0.00001 0.00007 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -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 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00000 0.00021 0.00013 -0.00009 0.00001 -0.00022 0.00008 0.00000 -0.00004 -0.00004 0.00001 -0.00006 -0.00002 0.00002 0.00002 -0.00005 -0.00007 0.00008 -0.00006 -0.00007 0.00001 -0.00005 0.00004 -0.00006 -0.00001 0.00004 -0.00001 -0.00002 0.00002 0.00000 -0.00005 -0.00001 -0.00001 -0.00028 0.00030 0.00001 0.00036 0.00000 0.00001 0.00017 -0.00008 -0.00011 0.00000 -0.00007 -0.00010 0.00009 0.00009 -0.00001 0.00000 0.00008 -0.00005 -0.00002 0.00001 0.00003 -0.00002 0.00008 -0.00001 -0.00009 -0.00003 0.00007 -0.00004 -0.00012 0.00013 -0.00001 -0.00001 -0.00003 0.00004 -0.00005 -0.00009 0.00013 -0.00001 -0.00007 0.00008 -0.00001 0.00005 -0.00004 0.00001 -0.00001 0.00000 -0.00015 0.00007 0.00008 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00059 -0.00071 -0.00061 0.00045 0.00037 -0.00063 -0.00054 -0.00065 0.00033 0.00042 0.00031 0.00028 0.00028 0.00028 -0.00060 -0.00059 -0.00059 0.00025 0.00034 0.00027 0.00119 0.00128 0.00122 -0.00046 -0.00051 -0.00049 -0.00054 -0.00059 -0.00065 -0.00235 -0.00240 -0.00246 -0.00251 -0.00242 -0.00246 0.00002 0.00010 0.00007 0.00015 -0.00004 0.00002 -0.00010 -0.00004 -0.00007 -0.00004 -0.00014 -0.00011 -0.00012 0.00010 -0.00007 0.00015 0.00016 0.00012 0.00011 0.00008 0.00004 0.00001 -0.00003 -0.00006 0.00005 0.00008 0.00002 0.00005 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00005 -0.00022 -0.00027 -0.00009 -0.00008 -0.00005 -0.00004 0.00003 -0.00002 0.00007 0.00002 0.00002 0.00007 0.00001 0.00006 0.00002 0.00008 0.00003 0.00008 -0.00011 -0.00012 -0.00006 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00004 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00006 0.00000 -0.00002 0.00000 0.00004 0.00000 -0.00001 0.00004 0.00000 -0.00002 0.00000 0.00000 -0.00008 0.00025 0.00009 0.00037 -0.00007 0.00002 -0.00004 0.00003 0.00003 0.00004 -0.00003 -0.00005 0.00005 0.00001 0.00004 -0.00003 0.00003 0.00001 -0.00004 -0.00005 -0.00011 -0.00006 0.00004 0.00012 0.00005 -0.00001 -0.00005 0.00006 -0.00005 0.00004 0.00002 0.00002 0.00002 -0.00004 0.00006 -0.00002 -0.00005 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00003 0.00003 0.00002 -0.00004 0.00000 0.00003 -0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00003 -0.00009 -0.00004 -0.00002 0.00012 0.00038 -0.00108 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0.00013 -0.00004 -0.00009 0.00004 -0.00011 -0.00015 0.00015 0.00010 0.00004 -0.00002 0.00010 -0.00004 -0.00006 -0.00004 -0.00009 -0.00008 0.00012 0.00011 -0.00005 -0.00004 0.00002 0.00002 -0.00017 0.00017 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00010 0.00009 -0.00001 -0.00006 0.00007 -0.00002 0.00004 -0.00002 0.00001 0.00002 -0.00003 -0.00012 0.00009 0.00003 0.00001 0.00004 -0.00005 -0.00001 -0.00003 0.00004 0.00001 -0.00004 0.00003 -0.00069 -0.00076 -0.00063 0.00057 0.00075 -0.00170 -0.00162 -0.00177 0.00031 0.00039 0.00024 0.00091 0.00095 0.00099 -0.00097 -0.00093 -0.00089 0.00038 0.00032 0.00044 0.00234 0.00228 0.00240 -0.00049 -0.00057 -0.00053 -0.00060 -0.00055 -0.00063 -0.00255 -0.00274 -0.00274 -0.00293 -0.00270 -0.00288 -0.00003 -0.00022 0.00004 -0.00014 0.00014 0.00012 0.00006 0.00004 -0.00006 -0.00006 0.00012 0.00012 -0.00012 0.00005 0.00007 0.00024 0.00019 0.00020 0.00001 0.00002 -0.00003 0.00004 -0.00001 0.00006 -0.00001 0.00004 -0.00001 0.00004 0.00000 -0.00005 -0.00007 -0.00012 -0.00007 -0.00008 -0.00025 -0.00025 -0.00008 -0.00006 -0.00009 -0.00007 0.00001 0.00006 0.00001 0.00006 0.00007 0.00002 0.00005 0.00000 3.68598 3.71007 2.81844 2.64176 2.78347 2.78392 2.73156 2.88398 2.08756 2.11762 2.88954 2.09539 2.11186 2.69220 2.66987 2.07837 2.11199 2.68145 2.67837 2.67570 2.65683 2.06873 2.66034 2.66598 2.66849 2.07129 2.67247 2.07439 2.06413 2.67455 2.07098 2.67149 2.07086 2.07066 1.96706 2.03507 1.95754 2.06033 1.91669 1.89332 1.95481 1.90982 1.92062 1.86741 1.96968 1.86918 1.95844 1.90382 1.89900 1.85970 2.09943 2.09735 2.08607 1.92751 1.83659 1.84071 1.93759 1.98828 1.92474 2.13853 2.06368 2.08098 2.10413 2.09936 2.07902 2.09362 2.08827 2.10113 2.08314 2.08100 2.11900 2.08580 2.07658 2.12077 2.10134 2.07170 2.11010 2.10455 2.08843 2.09021 2.06535 2.10136 2.11645 2.09875 2.09090 2.09353 2.09506 2.09264 2.09548 2.08762 2.09804 2.09751 -0.85250 -2.94469 1.30313 0.25439 -2.89056 3.01694 0.93042 -1.12673 -0.81384 -2.90036 1.32567 -1.17195 3.01594 0.98112 2.70024 0.60495 -1.42987 1.17522 -3.07771 -0.89236 -2.66644 -0.63618 1.54917 0.20996 -2.90374 2.28636 -0.82734 -1.94966 1.21983 -0.67067 2.51050 1.40461 -1.69741 -2.85635 0.32482 0.06117 -3.07703 -3.10813 0.03685 3.09412 -0.02821 -0.01980 3.14106 -0.01532 3.11693 3.12302 -0.02791 -3.09813 0.05439 0.00435 -3.12632 3.09359 -0.04850 -0.00899 3.13211 -3.14036 -0.00721 -0.01818 3.11497 3.13365 -0.00141 0.00138 -3.13368 -3.13354 0.00146 0.01645 -3.13174 0.00279 -3.13988 3.13322 -0.00945 0.00650 -3.14116 -3.13460 0.00093 -0.00534 3.14092 3.13733 0.00040 0.00072 3.13765 -3.13479 0.00214 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000010 0.007878 0.001937 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.157024e-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 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 14 14 15 15 16 17 17 18 18 19 12 13 8 9 5 6 8 7 20 21 10 22 23 9 11 24 25 12 14 15 13 26 16 16 17 27 18 28 29 19 30 19 31 32 1.9505 1.9632 1.4913 1.3979 1.4731 1.4732 1.4456 1.5261 1.1047 1.1206 1.5291 1.1088 1.1176 1.4246 1.4128 1.0998 1.1176 1.419 1.4173 1.416 1.406 1.0947 1.4078 1.4108 1.4121 1.0961 1.4142 1.0977 1.0923 1.4153 1.0959 1.4137 1.0959 1.0957 -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 = 0.0 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 8 5 5 6 4 4 4 7 7 20 4 4 4 10 10 22 5 5 9 3 3 3 4 4 24 3 3 7 6 6 14 7 7 13 1 1 9 2 2 11 10 10 17 10 10 18 12 12 13 14 14 19 15 15 19 17 17 18 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 6 8 8 7 20 21 20 21 21 10 22 23 22 23 23 9 11 11 4 24 25 24 25 25 7 12 12 14 15 15 13 26 26 9 16 16 11 16 16 17 27 27 18 28 28 13 29 29 19 30 30 19 31 31 18 32 32 112.7248 116.5697 112.1527 118.0072 109.8225 108.4774 111.9948 109.4274 110.0483 106.992 112.8604 107.1047 112.2022 109.0749 108.8023 106.5545 120.2824 120.1717 119.5266 110.4408 105.2341 105.4696 111.0088 113.9139 110.2823 122.531 118.2387 119.23 120.5678 120.2746 119.119 119.9547 119.6501 120.3859 119.3544 119.2385 121.405 119.5078 118.9828 121.5077 120.3985 118.6974 120.9011 120.5814 119.6568 119.7618 118.3428 120.3941 121.262 120.2488 119.7976 119.9536 120.0386 119.9008 120.0596 119.6115 120.2111 120.1768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 6 6 6 8 8 8 5 5 5 8 8 8 5 5 5 6 6 6 4 4 20 20 21 21 4 4 22 22 23 23 5 5 11 11 5 5 9 9 3 3 7 7 6 6 15 15 6 6 14 14 7 7 26 26 1 1 9 9 2 2 11 11 10 10 27 27 10 10 28 28 14 14 30 30 15 15 31 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 8 8 8 9 9 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 4 24 25 7 12 7 20 21 7 20 21 10 22 23 10 22 23 3 24 25 3 24 25 9 11 9 11 9 11 14 15 14 15 14 15 3 12 3 12 13 26 13 26 1 16 1 16 17 27 17 27 18 28 18 28 2 16 2 16 13 29 13 29 12 29 12 29 19 30 19 30 19 31 19 31 18 32 18 32 17 32 17 -48.805 -168.6751 74.7002 14.5431 -165.66 172.9556 53.4024 -64.4555 -46.6473 -166.2004 75.9417 -67.1999 172.7462 56.1575 154.7684 34.7145 -81.8742 67.3135 -176.3577 -51.1533 -152.9097 -36.5808 88.6235 12.0582 -166.3393 131.0291 -47.3684 -111.6756 69.9268 -38.2804 143.998 80.6352 -97.0864 -163.5026 18.7759 3.5068 -176.2882 -178.0853 2.1196 177.2718 -1.6232 -1.1378 179.9672 -0.8745 178.5904 178.9293 -1.6058 -177.5025 3.1134 0.2452 -179.139 177.2388 -2.7905 -0.5156 179.4551 -179.9281 -0.4156 -1.0413 178.4712 179.5455 -0.0833 0.08 -179.5488 -179.5387 0.0867 0.9462 -179.4284 0.1641 -179.8974 179.5345 -0.527 0.3769 -179.972 -179.5938 0.0572 -0.3061 179.9582 179.7556 0.0198 0.0372 179.773 -179.6133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 369.9745999999998 AuxInfo=1/0/N:19,17,18,14,15,11,16,6,5,8,10,7,13,12,9,2,1,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3/rA:32BrBrONCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s4;s3s7;s6;s7;s1s9;s2s11;s10;s10;s12s13;s14;s15;s17s18;s5;s5;s6;s6;s8;s8;s11;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.700298 0.000000 3.000817 6.046108 0.000000 5.300513 6.586389 2.400689 0.000000 5.393009 5.380785 2.909530 1.498172 0.000000 6.710333 7.849500 3.732322 1.498518 2.488971 0.000000 4.204513 4.169975 2.444061 2.459113 1.504042 3.805545 0.000000 4.430152 6.867201 1.458504 1.484720 2.459433 2.462787 2.797738 0.000000 2.876999 4.677785 1.370225 2.752801 2.525482 4.227060 1.413240 2.402237 0.000000 7.704005 8.050829 4.853932 2.473430 2.977960 1.511155 4.378527 3.793070 5.088917 0.000000 4.708965 2.861321 3.694781 3.756354 2.526443 4.994236 1.396209 4.187418 2.420262 5.311513 0.000000 1.896407 4.164343 2.359338 4.143523 3.825504 5.626584 2.454075 3.672267 1.407612 6.444776 2.812572 0.000000 4.162495 1.907360 4.139022 4.847358 3.804046 6.204585 2.415026 5.000742 2.770457 6.607090 1.398826 2.406381 0.000000 7.697069 7.994445 5.091071 2.960681 3.470688 2.527544 4.604575 4.327502 5.247761 1.403089 5.429036 6.479313 6.615402 0.000000 8.892536 8.673355 6.028376 3.633068 3.792847 2.521790 5.270587 4.889639 6.162963 1.401997 6.028977 7.523070 7.399934 2.427640 0.000000 2.861015 2.859793 3.644615 5.021771 4.329313 6.487073 2.825833 4.817839 2.424689 7.106723 2.444395 1.396096 1.397422 7.083148 8.067011 0.000000 8.875214 8.566139 6.401367 4.294090 4.548609 3.810025 5.637746 5.701566 6.418367 2.424186 6.231076 7.577218 7.411284 1.396570 2.798869 8.021350 0.000000 9.929597 9.205248 7.169457 4.783054 4.801183 3.807012 6.195336 6.139687 7.186740 2.423789 6.762449 8.487559 8.121062 2.797549 1.398299 8.903162 2.420935 0.000000 9.924338 9.156426 7.331780 5.051911 5.120901 4.311640 6.356953 6.482657 7.299967 2.800756 6.855218 8.513922 8.128091 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9.1676 96.8880 -10.9085 23.7621 -3.0018 -8544.6299 -2481.9163 -643.0522 298.2861 -282.1834 61.0042 55.5090 -376.2364 50.2249 -1867.3312 -1493.6891 -542.5963 6.3703 -117.4648 47.6058 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 0 369.9745999999998 AuxInfo=1/0/N:19,17,18,14,15,11,16,6,5,8,10,7,13,12,9,2,1,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3/rA:32BrBrONCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s4;s3s7;s6;s7;s1s9;s2s11;s10;s10;s12s13;s14;s15;s17s18;s5;s5;s6;s6;s8;s8;s11;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.807524 0.000000 3.072545 6.176813 0.000000 5.372432 6.666428 2.412421 0.000000 5.472189 5.461840 2.950181 1.473056 0.000000 6.755600 7.919843 3.734640 1.473247 2.506338 0.000000 4.253478 4.251706 2.474961 2.454280 1.526092 3.817361 0.000000 4.536876 6.926592 1.491332 1.445630 2.421921 2.502100 2.764835 0.000000 2.920859 4.780332 1.397852 2.762069 2.559542 4.233778 1.424647 2.405970 0.000000 7.579182 8.144683 4.755007 2.501781 3.116770 1.529096 4.418927 3.795918 5.030865 0.000000 4.764694 2.924055 3.748084 3.766383 2.547994 5.012432 1.412815 4.166512 2.451439 5.385194 0.000000 1.950467 4.233601 2.417557 4.168486 3.855211 5.636143 2.453066 3.712810 1.419004 6.350285 2.814229 0.000000 4.224570 1.963243 4.213851 4.877145 3.839295 6.227780 2.440572 5.012813 2.817123 6.627548 1.405956 2.420294 0.000000 7.230184 7.838328 4.753399 2.948907 3.483595 2.559509 4.426103 4.195019 4.919507 1.417285 5.286475 6.069630 6.368904 0.000000 8.950165 9.028040 6.088007 3.734977 4.116650 2.554640 5.533311 5.012774 6.307621 1.415965 6.350378 7.638713 7.668710 2.442702 0.000000 2.910081 2.920379 3.719837 5.061538 4.373884 6.511183 2.848768 4.856374 2.465223 7.060990 2.457663 1.407786 1.410756 6.724980 8.254004 0.000000 8.342534 8.467835 6.073791 4.329371 4.661633 3.858273 5.538422 5.600193 6.120446 2.455266 6.178957 7.159679 7.213626 1.412147 2.820960 7.666579 0.000000 9.874811 9.586131 7.170488 4.902814 5.157326 3.858053 6.463206 6.239814 7.288019 2.458117 7.116701 8.535574 8.389543 2.825224 1.414170 9.043271 2.445183 0.000000 9.607823 9.329094 7.167879 5.145392 5.388028 4.370608 6.468697 6.488686 7.210999 2.842265 7.043727 8.328203 8.187789 2.451685 2.449510 8.783497 1.415277 1.413730 0.000000 6.193061 5.498071 3.821058 2.102776 1.104681 2.710861 2.161190 3.350201 3.332211 2.733381 2.762653 4.505121 4.102452 2.937204 3.589082 4.832617 3.897018 4.415274 4.547449 0.000000 6.102146 5.713046 3.602268 2.159202 1.120617 2.854182 2.181117 2.853007 3.238553 3.623872 2.929767 4.474994 4.246028 4.300118 4.350148 4.897504 5.436808 5.481787 5.951090 1.788754 0.000000 6.838261 8.742422 3.831648 2.088268 3.416434 1.108820 4.541479 2.582629 4.649751 2.162361 5.842056 6.009847 6.955439 2.999157 3.114064 7.048689 4.271334 4.354301 4.824161 3.734671 3.789122 0.000000 7.414952 8.224175 4.372101 2.159573 2.795197 1.117578 4.228376 2.992294 4.796763 2.165335 5.327576 6.214453 6.616953 3.449148 2.634628 7.016209 4.612268 4.042385 4.852867 3.050161 2.687544 1.784551 0.000000 4.937211 7.955758 2.072595 2.107006 3.383671 2.647810 3.813382 1.099822 3.294773 3.956496 5.223702 4.482354 6.019264 4.361699 5.152633 5.736173 5.755815 6.378554 6.635256 4.191120 3.811006 2.246493 3.206906 0.000000 4.811073 6.935494 2.088621 2.156121 2.679435 3.063090 2.979667 1.117642 2.741529 4.475935 4.255017 3.950125 5.092140 5.079233 5.529273 4.994254 6.474697 6.837065 7.244278 3.739639 2.675934 3.229944 3.166125 1.819597 0.000000 5.859301 3.024895 4.641912 4.153556 2.746329 5.182166 2.173645 4.804655 3.443462 5.372613 1.094727 3.908848 2.175362 5.358146 6.131383 3.447170 6.105173 6.800402 6.791379 2.642776 2.911015 6.138003 5.361761 5.867115 4.842459 0.000000 6.238028 7.331659 3.950156 2.635511 3.271023 2.744996 3.892612 3.674356 4.142646 2.168406 4.826318 5.200118 5.756956 1.096081 3.429833 5.933186 2.187545 3.921186 3.450245 2.934164 4.259564 3.059526 3.788985 3.849686 4.670176 5.104199 0.000000 9.408486 9.463463 6.438625 4.049329 4.401794 2.755062 5.906194 5.198802 6.707915 2.179027 6.740244 8.087660 8.106160 3.438218 1.097729 8.720659 3.918670 2.178547 3.442380 4.033122 4.366921 3.271964 2.382502 5.322672 5.520693 6.478676 4.335125 0.000000 3.010581 3.031925 4.591570 6.117477 5.465998 7.573012 3.941059 5.830060 3.453389 8.109476 3.450212 2.175089 2.186951 7.701758 9.316190 1.092307 8.590933 10.069296 9.743877 5.900608 5.972960 8.068722 8.096073 6.650425 5.950621 4.352839 6.866622 9.804343 0.000000 8.350361 8.490939 6.407977 4.986261 5.276082 4.733498 5.910148 6.167073 6.386410 3.445831 6.447457 7.261171 7.322389 2.175616 3.916866 7.704006 1.095916 3.439096 2.180112 4.509591 6.159134 5.083462 5.577802 6.319940 7.111401 6.432411 2.519687 5.014570 8.541521 0.000000 10.923251 10.389450 8.176607 5.852693 6.038466 4.731677 7.391159 7.174339 8.281674 3.448402 7.981104 9.543551 9.284111 3.921066 2.178498 10.010350 3.439997 1.095855 2.179809 5.288873 6.227080 5.206060 4.725028 7.304458 7.688704 7.568997 5.016993 2.505363 11.043358 4.347127 0.000000 10.490756 9.965474 8.171827 6.211378 6.386581 5.466284 7.399699 7.555917 8.160575 3.938014 7.865538 9.211753 8.958478 3.444825 3.443437 9.590307 2.182739 2.180978 1.095749 5.484680 6.951078 5.895614 5.927746 7.699257 8.324687 7.555263 4.358039 4.348136 10.511558 2.513835 2.513447 0.000000 0.2668077 0.1194464 0.0902575 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= 216 216 216 216 216 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47994 LenC2= 8723 LenP2D= 28450. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T EigKep= 5.22D-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= 216 216 216 216 216 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -734.907667309185 -734.980924489790 -0.073257180605 -735.127539142423 -0.146614652633 -735.127729119057 -0.000189976634 -735.142219118621 -0.014489999565 -735.143009706487 -0.000790587866 -735.143025083196 -0.000015376709 -735.143036319637 -0.000011236441 -735.143036511517 -0.000000191880 -735.143036605801 -0.000000094284 -735.143036610801 -0.000000005000 -735.143036612119 -0.000000001317 -735.143036612145 -0.000000000027 -735.143036612144 0.000000000001 -735.143036612 14 7.143779627731e+02 -4.233739874955e+03 1.517073183423e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339678. IVT= 163802 IEndB= 163802 NGot= 939524096 MDV= 654436039 LenX= 654436039 LenY= 654388074 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. 1.56537383e+00 -8.10320347e-02 9.29848820e-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 35 35 8 7 6 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 -0.009623005 -0.015379890 -0.004678679 -0.009093052 0.018935398 -0.001997877 -0.001647539 -0.014756716 -0.002160033 -0.000358415 -0.006665822 0.017111077 0.013370493 -0.000125186 -0.008997118 -0.004475582 -0.008536440 -0.009078251 -0.000700333 -0.004969571 -0.001535514 0.005477216 -0.001081722 -0.017808937 -0.002227725 0.002273073 0.000583509 -0.004764720 -0.006089016 0.008926395 0.000631533 0.006920412 0.001754574 0.004435316 0.011772327 0.001504927 0.004899082 -0.002277164 0.001627855 -0.005172109 -0.004385719 -0.006159285 0.000224494 -0.000417963 0.003221607 -0.011872802 0.000426688 -0.004370102 -0.000139844 0.001035279 -0.010276123 0.007697806 0.005680290 0.006314302 0.007555756 0.006796582 -0.003493533 -0.005475611 -0.004924400 0.005231625 0.001892047 -0.002121597 0.003709010 -0.004608257 0.003583759 0.001541273 -0.000490473 0.002323921 0.001850815 0.005615402 0.005766282 0.008480931 0.003633980 0.001253675 0.006240857 0.000925608 0.001396335 0.000130598 -0.002200557 -0.001412911 -0.000504246 -0.001296050 -0.001512538 0.005840838 0.000827405 -0.000071937 0.000514639 0.000363313 0.000641691 -0.004463926 0.003118488 0.002610801 0.002771203 0.003478134 0.003312080 -0.001832412 0.018935398 0.006150150 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -735.152276517122 -735.152331396207 -0.000054879085 -735.152331513817 -0.000000117610 -735.152331610775 -0.000000096958 -735.152331650863 -0.000000040088 -735.152331653409 -0.000000002546 -735.152331653529 -0.000000000120 -735.152331653523 0.000000000006 -735.152331653526 -0.000000000003 -735.152331654 9 7.137817040607e+02 -4.215570649287e+03 1.508324992231e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339678. IVT= 163802 IEndB= 163802 NGot= 939524096 MDV= 654436039 LenX= 654436039 LenY= 654388074 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.21429 0.78847 1.28715 1.09291 1.27388 0.46390 0.30203 0.47505 0.02765 0.01410 0.02194 1.21418 0.78641 1.27705 1.01862 1.36337 0.46886 0.25077 0.55320 0.02286 0.01287 0.02319 1.13239 0.85925 0.95208 0.90657 1.14418 1.08771 1.18314 0.30918 0.29251 0.36077 1.15923 0.83108 0.81945 0.70594 0.90842 0.90983 1.24498 0.08331 0.03606 0.42937 1.17428 0.81413 0.72784 0.68499 0.88112 0.84376 0.92893 0.09696 0.11490 0.19104 1.17430 0.81415 0.72933 0.68523 0.78754 0.93636 0.92035 0.05126 0.19143 0.20516 1.17433 0.81398 0.75217 0.37950 0.87388 0.90147 0.82732 -0.02409 -0.18968 0.14824 1.17443 0.81415 0.75157 0.63785 0.80815 0.90901 0.84704 0.08902 0.12028 0.14026 1.17437 0.81385 0.76555 0.33318 0.88139 0.80614 0.86554 -0.06803 0.04594 0.07253 1.17441 0.81400 0.75654 0.39054 0.86749 0.80606 0.90607 -0.05286 0.10513 -0.22137 1.17434 0.81401 0.74931 0.55445 0.87899 0.92815 0.82264 0.08116 0.12443 0.19866 1.17446 0.81393 0.73579 0.74786 0.87282 0.83212 0.83986 0.10883 0.07113 0.20033 1.17449 0.81402 0.74327 0.67445 0.88135 0.78594 0.86713 0.07911 -0.00065 0.20942 1.17438 0.81403 0.75165 0.55971 0.89680 0.81056 0.90603 0.18365 0.18809 0.08297 1.17439 0.81406 0.75081 0.55824 0.87376 0.81259 0.92628 0.12240 0.19023 0.22371 1.17437 0.81404 0.75509 0.51645 0.91533 0.87798 0.83002 0.18817 -0.08611 0.18327 1.17442 0.81414 0.75566 0.52654 0.86749 0.80410 0.93078 0.03181 0.16313 0.15873 1.17442 0.81415 0.75602 0.51992 0.88362 0.80779 0.91080 0.16512 0.18307 0.00275 1.17443 0.81417 0.75573 0.53478 0.87946 0.81422 0.90739 0.12633 0.20966 0.02601 0.51041 0.22752 0.50847 0.27342 0.51128 0.26430 0.51272 0.28189 0.51617 0.25089 0.51208 0.27932 0.51184 0.23400 0.51158 0.21844 0.51613 0.25214 0.50870 0.21861 0.51575 0.25433 0.51597 0.25666 0.51564 0.25372 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 Br Br O N C 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 0.038633 0.008622 -0.227769 -0.127672 -0.457951 -0.495123 0.342880 -0.291762 0.309536 0.453997 -0.326144 -0.397118 -0.228523 -0.367876 -0.446484 -0.168600 -0.226801 -0.217677 -0.242177 0.262065 0.218110 0.224425 0.205389 0.232941 0.208599 0.254156 0.269974 0.231734 0.272685 0.229919 0.227374 0.230638 0.00000 1.49889356e+00 -5.42107101e-02 1.11024877e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8098 -0.1378 2.8220 4.7431 -133.2733 -131.8439 -124.1105 2.0433 1.2233 -4.9050 -3.5307 -2.1013 5.6320 2.0433 1.2233 -4.9050 261.9682 -40.9392 81.6554 94.2941 17.0006 23.5900 88.7114 -9.4083 37.7423 -6.9368 -8310.6534 -2440.4440 -927.1404 361.6806 -373.2714 112.1461 -2.4952 -503.9662 -14.0315 -1857.6503 -1503.4028 -571.5494 -38.7035 -167.7185 74.1113 0 -735.1523317 5.431E-9 2.499E-5 -2.624994,-1.5622871,4.187281,1.5191784,0.9094932,-3.646724 C01 [X(C15H13Br2N1O1)] 1.4988936 -0.0542107 1.1102488 @ -0.000008200 -0.000010785 -0.000003837 -0.000005229 0.000001251 -0.000016232 0.000055996 -0.000082276 -0.000001587 0.000036805 -0.000003511 0.000033209 -0.000001825 -0.000022576 0.000014546 -0.000016581 0.000037382 -0.000005767 0.000018396 -0.000010111 -0.000001544 -0.000043872 0.000051754 0.000004616 -0.000072617 0.000101303 -0.000019476 0.000030500 0.000008023 0.000042721 -0.000013637 0.000000144 -0.000017399 0.000057444 -0.000030145 0.000036443 0.000020673 -0.000019087 0.000002902 0.000010717 0.000007969 -0.000043817 -0.000045073 -0.000014325 0.000009012 -0.000035621 -0.000002038 -0.000030054 -0.000035905 -0.000025796 0.000010552 0.000013137 0.000027130 -0.000036368 0.000022869 0.000001862 0.000033734 0.000000232 0.000000405 0.000000476 -0.000011388 0.000000986 -0.000013145 -0.000004317 -0.000009063 0.000004771 0.000009847 -0.000004979 -0.000006155 0.000001322 -0.000003874 0.000009308 0.000011306 0.000000723 0.000000589 -0.000002880 0.000000582 -0.000012976 0.000002253 -0.000003012 0.000007440 0.000003511 0.000011801 -0.000002817 0.000005138 -0.000006166 0.000000085 0.000008005 -0.000004919 0.000000388 -0.000005584 0.000004259 0.000003896 -0.000005420 -0.000002914 -0.000003511 369.9745999999998 AuxInfo=1/0/N:19,17,18,14,15,11,16,6,5,8,10,7,13,12,9,2,1,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3/rA:32BrBrONCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s4;s3s7;s6;s7;s1s9;s2s11;s10;s10;s12s13;s14;s15;s17s18;s5;s5;s6;s6;s8;s8;s11;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000257464 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H13Br2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 369.9745999999998 0 1 AuxInfo=1/0/N:19,17,18,14,15,11,16,6,5,8,10,7,13,12,9,2,1,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3/rA:32BrBrONCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s4;s3s7;s6;s7;s1s9;s2s11;s10;s10;s12s13;s14;s15;s17s18;s5;s5;s6;s6;s8;s8;s11;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28360.inp" -scrdir="/scratch/" chk=000257464-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257464 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 79 79 16 14 12 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 78.9183361 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 2 0 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 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| 0.000184 0.000049 0.074230 0.030524 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.826727e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1258.3116027386 218 498 218 66 66 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 32 32 32 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 0 369.9745999999998 AuxInfo=1/0/N:19,17,18,14,15,11,16,6,5,8,10,7,13,12,9,2,1,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3/rA:32BrBrONCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s4;s3s7;s6;s7;s1s9;s2s11;s10;s10;s12s13;s14;s15;s17s18;s5;s5;s6;s6;s8;s8;s11;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.807524 0.000000 3.072545 6.176814 0.000000 5.372431 6.666429 2.412420 0.000000 5.472189 5.461841 2.950181 1.473056 0.000000 6.755599 7.919844 3.734640 1.473247 2.506338 0.000000 4.253478 4.251706 2.474961 2.454280 1.526093 3.817361 0.000000 4.536876 6.926593 1.491332 1.445630 2.421922 2.502099 2.764836 0.000000 2.920858 4.780333 1.397852 2.762069 2.559542 4.233778 1.424647 2.405971 0.000000 7.579182 8.144684 4.755007 2.501782 3.116771 1.529096 4.418928 3.795918 5.030866 0.000000 4.764694 2.924055 3.748084 3.766382 2.547994 5.012432 1.412814 4.166512 2.451439 5.385194 0.000000 1.950466 4.233601 2.417557 4.168485 3.855211 5.636142 2.453065 3.712810 1.419003 6.350285 2.814228 0.000000 4.224569 1.963244 4.213851 4.877144 3.839295 6.227780 2.440572 5.012813 2.817123 6.627549 1.405957 2.420294 0.000000 7.230184 7.838328 4.753398 2.948906 3.483595 2.559508 4.426104 4.195019 4.919508 1.417284 5.286474 6.069630 6.368904 0.000000 8.950165 9.028041 6.088007 3.734978 4.116651 2.554641 5.533311 5.012774 6.307622 1.415964 6.350378 7.638714 7.668711 2.442702 0.000000 2.910080 2.920379 3.719837 5.061538 4.373884 6.511183 2.848768 4.856375 2.465223 7.060991 2.457663 1.407786 1.410755 6.724980 8.254005 0.000000 8.342533 8.467835 6.073790 4.329371 4.661634 3.858273 5.538422 5.600192 6.120446 2.455265 6.178957 7.159679 7.213626 1.412147 2.820959 7.666579 0.000000 9.874810 9.586131 7.170488 4.902815 5.157326 3.858054 6.463206 6.239814 7.288020 2.458116 7.116701 8.535574 8.389544 2.825225 1.414169 9.043272 2.445183 0.000000 9.607822 9.329095 7.167879 5.145392 5.388029 4.370608 6.468698 6.488686 7.211000 2.842265 7.043727 8.328203 8.187789 2.451685 2.449510 8.783498 1.415277 1.413731 0.000000 6.193061 5.498072 3.821057 2.102776 1.104681 2.710861 2.161190 3.350201 3.332212 2.733381 2.762653 4.505121 4.102453 2.937204 3.589082 4.832617 3.897019 4.415274 4.547449 0.000000 6.102145 5.713046 3.602268 2.159202 1.120617 2.854182 2.181118 2.853008 3.238554 3.623873 2.929767 4.474993 4.246029 4.300118 4.350148 4.897505 5.436807 5.481787 5.951090 1.788753 0.000000 6.838260 8.742423 3.831647 2.088268 3.416434 1.108820 4.541480 2.582628 4.649752 2.162362 5.842056 6.009847 6.955439 2.999157 3.114065 7.048689 4.271334 4.354302 4.824162 3.734671 3.789122 0.000000 7.414952 8.224176 4.372101 2.159574 2.795197 1.117578 4.228377 2.992294 4.796764 2.165335 5.327576 6.214453 6.616954 3.449148 2.634629 7.016210 4.612268 4.042385 4.852868 3.050161 2.687544 1.784552 0.000000 4.937212 7.955759 2.072595 2.107006 3.383671 2.647810 3.813382 1.099822 3.294774 3.956496 5.223703 4.482354 6.019264 4.361699 5.152634 5.736173 5.755815 6.378554 6.635257 4.191120 3.811006 2.246493 3.206906 0.000000 4.811073 6.935495 2.088622 2.156121 2.679435 3.063090 2.979667 1.117642 2.741530 4.475935 4.255017 3.950125 5.092141 5.079233 5.529273 4.994255 6.474697 6.837065 7.244278 3.739639 2.675934 3.229943 3.166125 1.819597 0.000000 5.859301 3.024896 4.641912 4.153556 2.746329 5.182166 2.173645 4.804656 3.443463 5.372614 1.094728 3.908848 2.175362 5.358146 6.131383 3.447170 6.105173 6.800401 6.791379 2.642776 2.911015 6.138003 5.361761 5.867116 4.842459 0.000000 6.238027 7.331660 3.950156 2.635511 3.271023 2.744996 3.892613 3.674356 4.142646 2.168405 4.826318 5.200119 5.756956 1.096081 3.429833 5.933187 2.187545 3.921187 3.450245 2.934165 4.259564 3.059526 3.788985 3.849686 4.670176 5.104199 0.000000 9.408486 9.463463 6.438625 4.049330 4.401794 2.755063 5.906195 5.198802 6.707916 2.179026 6.740244 8.087660 8.106161 3.438217 1.097729 8.720659 3.918669 2.178547 3.442380 4.033122 4.366921 3.271965 2.382502 5.322672 5.520693 6.478676 4.335125 0.000000 3.010581 3.031925 4.591570 6.117476 5.465998 7.573012 3.941059 5.830061 3.453389 8.109476 3.450212 2.175089 2.186950 7.701758 9.316190 1.092306 8.590933 10.069296 9.743877 5.900608 5.972960 8.068722 8.096073 6.650425 5.950621 4.352840 6.866623 9.804343 0.000000 8.350361 8.490939 6.407977 4.986261 5.276082 4.733497 5.910149 6.167073 6.386410 3.445831 6.447457 7.261171 7.322390 2.175616 3.916865 7.704006 1.095916 3.439097 2.180112 4.509592 6.159134 5.083462 5.577802 6.319941 7.111401 6.432411 2.519687 5.014570 8.541521 0.000000 10.923250 10.389450 8.176606 5.852693 6.038466 4.731677 7.391159 7.174338 8.281674 3.448402 7.981104 9.543551 9.284112 3.921066 2.178497 10.010350 3.439997 1.095855 2.179809 5.288874 6.227079 5.206060 4.725028 7.304458 7.688703 7.568997 5.016993 2.505363 11.043358 4.347127 0.000000 10.490755 9.965474 8.171826 6.211378 6.386581 5.466283 7.399699 7.555916 8.160575 3.938013 7.865538 9.211753 8.958478 3.444824 3.443436 9.590307 2.182739 2.180979 1.095749 5.484680 6.951077 5.895614 5.927746 7.699257 8.324687 7.555263 4.358038 4.348135 10.511558 2.513835 2.513447 0.000000 C15H13Br2NO 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 0 369.9745999999998 AuxInfo=1/0/N:19,17,18,14,15,11,16,6,5,8,10,7,13,12,9,2,1,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3/rA:32BrBrONCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s4;s3s7;s6;s7;s1s9;s2s11;s10;s10;s12s13;s14;s15;s17s18;s5;s5;s6;s6;s8;s8;s11;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2668077 0.1194464 0.0902575 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47994 LenC2= 8723 LenP2D= 28450. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T EigKep= 5.22D-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= 215 215 216 216 216 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -734.933323442127 -734.998663930589 -0.065340488462 -735.136542998632 -0.137879068043 -735.136095273356 0.000447725275 -735.151359337071 -0.015264063715 -735.152300289236 -0.000940952164 -735.152324127338 -0.000023838102 -735.152338889020 -0.000014761681 -735.152339057317 -0.000000168297 -735.152339163569 -0.000000106252 -735.152339169254 -0.000000005685 -735.152339170742 -0.000000001489 -735.152339170797 -0.000000000055 -735.152339170790 0.000000000008 -735.152339171 14 7.137814958421e+02 -4.215570276619e+03 1.508324838868e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340034. IVT= 164158 IEndB= 164158 NGot= 939524096 MDV= 654435683 LenX= 654435683 LenY= 654387718 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. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523554 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185616. 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 97 vectors produced by pass 0 Test12= 1.01D-14 1.01D-09 XBig12= 4.06D+02 9.50D+00. AX will form 97 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.01D-14 1.01D-09 XBig12= 1.15D+02 2.30D+00. 96 vectors produced by pass 2 Test12= 1.01D-14 1.01D-09 XBig12= 1.41D+00 2.53D-01. 96 vectors produced by pass 3 Test12= 1.01D-14 1.01D-09 XBig12= 1.93D-03 5.77D-03. 80 vectors produced by pass 4 Test12= 1.01D-14 1.01D-09 XBig12= 4.28D-07 5.10D-05. 9 vectors produced by pass 5 Test12= 1.01D-14 1.01D-09 XBig12= 4.50D-11 7.01D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.01D-09 XBig12= 5.32D-15 8.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 476 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.011 -10.912 219.623 23.326 3.200 141.710 379.064 -31.901 414.102 64.009 -0.464 266.471 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2571.800S 2018-02-23T03:42:40.000+01:00 -18.80294 -14.01940 -9.99355 -9.98563 -9.96981 -9.96842 -9.95055 -9.95014 -9.94053 -9.93272 -9.92916 -9.92311 -9.91398 -9.91347 -9.91242 -9.91206 -9.90789 -0.98888 -0.87048 -0.81656 -0.78360 -0.76794 -0.75220 -0.71340 -0.70418 -0.68071 -0.67892 -0.64936 -0.63864 -0.59326 -0.56021 -0.55327 -0.53676 -0.51852 -0.49631 -0.47831 -0.46512 -0.45457 -0.44020 -0.42570 -0.41777 -0.41154 -0.40554 -0.39832 -0.38554 -0.38024 -0.37619 -0.37528 -0.37317 -0.36064 -0.34707 -0.33624 -0.32253 -0.31422 -0.31309 -0.30517 -0.29851 -0.28145 -0.25882 -0.25637 -0.25093 -0.23291 -0.23054 -0.22641 -0.20128 -0.19446 -0.06371 -0.06020 -0.04674 -0.04634 -0.04482 -0.03369 0.03137 0.03867 0.04280 0.05003 0.05735 0.06069 0.06304 0.07053 0.08196 0.08468 0.08782 0.09521 0.09940 0.11563 0.11659 0.12719 0.13168 0.13556 0.14534 0.14993 0.15118 0.15391 0.16444 0.17052 0.17749 0.18984 0.20138 0.20501 0.20826 0.21200 0.22941 0.23770 0.24244 0.25543 0.25677 0.26620 0.27754 0.27858 0.28644 0.29364 0.30702 0.31145 0.31734 0.32821 0.33384 0.33681 0.34671 0.34982 0.35751 0.35878 0.36518 0.36718 0.37590 0.38031 0.38220 0.38615 0.39050 0.39362 0.40385 0.40434 0.41069 0.41293 0.41863 0.42555 0.42779 0.43236 0.43361 0.44564 0.44687 0.45822 0.47084 0.47111 0.48077 0.49511 0.49908 0.51230 0.53228 0.55917 0.56054 0.57037 0.59848 0.60749 0.62098 0.62218 0.63797 0.64708 0.66261 0.69047 0.71608 0.73409 0.73558 0.77229 0.78362 0.79593 0.83964 0.85260 0.88132 0.89620 0.89987 0.91913 0.92520 0.93700 0.95155 0.96382 0.97444 0.98177 0.99820 1.03027 1.04273 1.05348 1.06985 1.09138 1.09232 1.12275 1.13172 1.14947 1.17579 1.18317 1.24627 1.25266 1.31888 1.32855 1.36234 1.42666 1.48212 1.51318 1.79067 7.34058 8.08548 22.27771 22.31743 22.48907 22.51644 22.52747 22.55046 22.56043 22.59937 22.62341 22.64448 22.65863 22.67653 22.68360 22.76734 22.77281 31.50560 41.55759 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 Br Br O N C 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 0.038625 0.008626 -0.227754 -0.127477 -0.458116 -0.495230 0.343037 -0.291740 0.309564 0.454001 -0.326290 -0.397321 -0.228558 -0.367900 -0.446369 -0.168508 -0.226797 -0.217758 -0.242117 0.262087 0.218099 0.224440 0.205436 0.232925 0.208620 0.254149 0.269996 0.231698 0.272689 0.229902 0.227419 0.230621 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Br O N C C C C C C C C C C C C C C C 0.038625 0.008626 -0.227754 -0.127477 0.022070 -0.065354 0.343037 0.149805 0.309564 0.454001 -0.072141 -0.397321 -0.228558 -0.097905 -0.214671 0.104182 0.003106 0.009662 -0.011496 0.00000 -1.64225915e+00 1.62605935e-01 -8.71209866e-01 2.42010658e+02 -1.09122452e+01 2.19622510e+02 2.33258716e+01 3.20049064e+00 1.41709811e+02 -4.7707 -2.7140 -0.0005 -0.0005 -0.0003 5.4108 13.3496 22.8945 35.7068 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 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 13.3025 22.8845 35.6889 85.3312 89.5993 112.8909 117.8890 137.2462 167.8697 193.8016 207.9176 237.2804 283.4258 301.4190 319.7194 325.9620 353.6112 405.9770 423.8390 466.3109 479.9608 501.3890 542.6293 552.2037 593.7608 615.8482 633.0951 678.5563 706.7498 723.3586 748.2194 772.3954 803.2712 860.5253 866.1002 871.1413 875.0787 882.4307 915.0660 929.0836 976.7299 985.3822 989.7278 991.5972 1004.5510 1024.9044 1049.3817 1080.3580 1089.7770 1133.1349 1144.3787 1171.6468 1181.5258 1190.3606 1199.3726 1210.1127 1213.1601 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0.1222 0.0624 0.0547 0.0606 0.1129 0.1046 0.2261 0.1978 0.2062 0.1689 0.3507 0.2930 0.2778 0.3999 0.4829 0.5397 0.7253 1.0134 0.7960 1.0892 1.4166 1.8495 1.4431 0.6137 1.7287 0.5286 2.0743 1.6062 0.5637 0.8632 0.7617 1.0132 1.3363 0.7138 3.0801 1.0562 0.7995 2.3183 1.1637 0.8145 1.3524 1.2762 1.0973 1.4245 3.0847 1.5360 0.8572 0.9252 1.0203 1.3850 2.0908 1.3859 1.7562 1.5617 1.5317 1.5221 1.4174 1.9715 8.1845 2.4839 3.7293 3.1133 3.2935 2.5214 1.4236 1.4411 1.6859 2.2230 11.1368 12.0014 9.2964 9.3321 5.1026 5.1973 5.2459 5.7486 5.9005 6.2068 6.2071 6.2514 6.3266 6.3981 6.3944 6.4956 6.5252 0.0451 0.2012 0.0918 0.4640 1.7954 0.4957 0.4419 1.3390 1.4830 1.0159 0.9845 6.0025 0.0685 0.2706 10.6750 0.2172 9.3163 0.1187 3.6014 6.4578 4.9839 3.9616 8.1682 9.2112 3.9469 0.3596 56.2196 0.4551 38.2506 15.5844 46.9892 43.2932 12.1915 5.1277 63.0192 9.6142 12.9080 40.7173 33.8564 90.0722 13.7761 0.9354 0.6565 0.4556 1.3492 16.6720 20.8482 10.2583 4.0698 85.0034 125.8819 0.6519 1.4439 10.0072 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