Gaussian 09 GINC-KIMIK2023 CBGUSER 000243983 EM64L-G09RevD.01 19-Jan-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 346.09409999999974 0 1 AuxInfo=1/0/N:13,14,17,18,20,21,15,16,7,12,9,11,22,19,10,8,1,5,4,6,2,3/E:(1,2)(3,4)(5,6)(7,8)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1/rA:34BrO1O1NN2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2s3;;s4s5s7;s7;s4;s10;s5s10;s9;s9;s13;s14;s11;s11;s6s15s16;s17;s18;s1s20s21;s7;s7;s4;s12;s13;s14;s15;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25567.inp" -scrdir="/scratch/" chk=000243983.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 000243983 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 79 16 16 14 14 14 12 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 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 2 0 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 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 1 2 3 4 4 4 5 5 6 7 7 7 7 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 6 6 8 10 25 8 12 19 8 9 23 24 13 14 11 12 17 18 26 15 27 16 28 19 29 19 30 20 31 21 32 22 33 22 34 1.9097 1.2209 1.2201 1.4095 1.41 1.0032 1.3563 1.3934 1.4774 1.4866 1.505 1.1233 1.1126 1.4044 1.4058 1.4578 1.4022 1.4062 1.4055 1.0769 1.3942 1.0898 1.3922 1.0946 1.4033 1.096 1.4052 1.0963 1.3966 1.0909 1.3971 1.0893 1.3972 1.0917 1.3969 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 8 2 2 3 8 8 8 9 9 23 4 4 5 7 7 13 4 4 11 10 10 17 5 5 10 9 9 15 9 9 16 13 13 19 14 14 19 11 11 20 11 11 21 6 6 15 17 17 22 18 18 22 1 1 20 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 10 25 25 12 3 19 19 9 23 24 23 24 24 5 7 7 13 14 14 11 12 12 17 18 18 10 26 26 15 27 27 16 28 28 19 29 29 19 30 30 20 31 31 21 32 32 15 16 16 22 33 33 22 34 34 20 21 21 106.8384 127.576 125.5855 106.5783 124.7735 117.5446 117.6818 112.4248 108.6099 110.2689 108.7896 111.9314 104.4474 110.4198 123.364 126.2159 120.068 119.8649 120.0605 123.4119 105.9864 130.6017 119.3516 120.832 119.8137 110.176 121.3871 128.4334 120.1393 120.4101 119.4491 120.2533 119.6737 120.073 119.2739 120.9731 119.753 119.1823 121.0381 119.7796 120.203 119.9062 119.8904 120.1822 120.2875 119.5201 119.4173 119.4927 121.0899 119.1505 120.0318 120.8176 119.1696 120.0276 120.8021 119.2708 119.2498 121.4794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 25 25 8 8 25 25 12 12 8 8 2 2 3 3 9 9 23 23 24 24 8 8 23 23 24 24 7 7 14 14 7 7 13 13 4 4 12 12 4 4 11 11 10 10 18 18 10 10 17 17 9 9 27 27 9 9 28 28 13 13 29 29 14 14 30 30 11 11 31 31 11 11 32 32 17 17 33 33 18 18 34 34 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 8 8 8 8 10 10 10 10 8 8 12 12 19 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 5 7 5 7 11 12 11 12 4 7 10 26 15 16 15 16 4 5 4 5 4 5 13 14 13 14 13 14 15 27 15 27 16 28 16 28 17 18 17 18 5 26 5 26 20 31 20 31 21 32 21 32 19 29 19 29 19 30 19 30 6 16 6 16 6 15 6 15 22 33 22 33 22 34 22 34 1 21 1 21 1 20 1 20 0.2242 -179.5754 -179.9045 0.296 179.875 -0.0162 0.0004 -179.8909 -0.3377 179.4548 0.3281 179.7031 -0.3649 179.7249 179.7771 -0.1331 -70.5934 109.6394 168.9672 -10.8 55.0769 -124.6902 129.6366 -51.2991 -110.0277 69.0366 4.8752 -176.0606 179.1817 -0.3828 0.1193 -179.4452 -179.2781 0.6481 -0.2138 179.7124 -136.113 44.4923 43.7493 -135.6454 -0.1909 -179.5097 179.9286 0.6098 -179.7022 0.5124 -0.3013 179.9133 179.7983 0.9692 0.4064 -178.4227 0.1563 -179.8531 179.725 -0.2844 0.0296 179.9649 -179.8963 0.039 179.7466 -0.3447 -0.2441 179.6647 -179.8398 0.2515 0.224 -179.6847 -0.0551 -179.9991 179.7304 -0.2136 -0.1526 -179.847 178.6854 -1.0089 -179.7552 0.3151 0.1883 -179.7414 179.859 -0.2112 -0.4491 179.4807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 204 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 34 34 34 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= 12090 NPrTT= 62259 LenC2= 10071 LenP2D= 32135. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 245 RedAO= T EigKep= 5.49D-04 NBF= 245 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00124 0.00256 0.00668 0.01211 0.01425 0.01477 0.01646 0.01683 0.01807 0.01996 0.02016 0.02032 0.02056 0.02065 0.02075 0.02079 0.02103 0.02105 0.02113 0.02120 0.02127 0.02129 0.02130 0.02131 0.02142 0.04237 0.04746 0.05177 0.06391 0.10030 0.10346 0.13525 0.15701 0.15887 0.15968 0.15992 0.15997 0.15998 0.15999 0.16001 0.16011 0.16014 0.17824 0.21005 0.21748 0.21997 0.22004 0.22902 0.23326 0.23846 0.23946 0.24351 0.24653 0.24955 0.25001 0.25008 0.25049 0.25274 0.25316 0.28144 0.31208 0.32126 0.32315 0.33120 0.33795 0.34113 0.34248 0.34298 0.34622 0.34639 0.34708 0.34842 0.34949 0.36417 0.38384 0.39832 0.41278 0.41604 0.41641 0.41733 0.41808 0.44443 0.44842 0.44940 0.44954 0.45540 0.45728 0.46074 0.46212 0.46672 0.47247 0.48391 0.52978 0.71318 0.95110 RFO step: Lambda=-4.42629200D-09. 1 2 0.00065519 0.00000024 0.00000015 0.00000003 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 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 D84 3.70638 2.44116 2.44034 2.63270 2.65976 1.92614 2.55660 2.64365 2.80395 2.84185 2.88728 2.08963 2.09324 2.68097 2.68614 2.76952 2.65768 2.69012 2.69021 2.05516 2.66349 2.07138 2.65834 2.07074 2.66611 2.06575 2.67045 2.06583 2.66177 2.06893 2.66570 2.07239 2.66741 2.06670 2.66398 2.06652 1.89514 2.19343 2.19433 1.84572 2.16525 2.05903 2.05891 1.99633 1.84424 1.92911 1.91975 1.91134 1.85712 1.92688 2.16303 2.19307 2.10497 2.10230 2.07575 2.16345 1.81674 2.30292 2.09526 2.12901 2.05891 1.94026 2.10695 2.23552 2.11292 2.08647 2.08379 2.11061 2.08130 2.09127 2.06835 2.12978 2.08506 2.07081 2.12809 2.08429 2.11768 2.08919 2.07619 2.11773 2.10589 2.05910 2.07692 2.07834 2.12793 2.08040 2.09964 2.10310 2.07936 2.10011 2.10366 2.08649 2.08444 2.11225 0.00506 -3.11585 3.12203 0.00112 -3.13066 -0.00094 0.03556 -3.11790 -0.00692 3.11356 0.00641 3.11819 -0.00153 3.14066 3.14084 -0.00015 -0.97706 2.18839 -3.09119 0.07425 1.18969 -1.92805 2.32537 -0.83563 -1.88590 1.23629 0.14917 -3.01183 3.12049 -0.01614 -0.00198 -3.13861 -3.11879 0.01814 0.00371 3.14065 -2.85103 0.29343 0.30604 -2.83268 -0.00335 -3.11239 3.12500 0.01596 -3.13596 0.02286 0.00287 -3.12150 -3.13932 0.03578 0.00510 -3.10299 0.00130 -3.14040 3.13794 -0.00377 -0.00468 3.13525 -3.14159 -0.00166 3.13987 -0.00234 -0.00162 3.13936 -3.13819 0.00402 0.00503 -3.13595 -0.00865 -3.13925 3.11585 -0.01476 -0.00709 -3.13739 3.10187 -0.02844 -3.13554 0.00662 -0.00495 3.13720 -3.13990 0.00113 -0.00962 3.13141 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 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 0.00001 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 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-0.00001 0.00000 0.00002 -0.00003 0.00002 0.00000 -0.00007 0.00003 0.00004 -0.00006 0.00000 0.00000 0.00004 -0.00002 0.00005 -0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00002 -0.00003 0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00003 0.00002 -0.00003 0.00004 0.00030 0.00037 -0.00008 0.00000 -0.00041 -0.00033 0.00005 -0.00002 -0.00005 0.00011 -0.00002 0.00000 0.00000 0.00002 0.00011 0.00020 0.00010 0.00018 0.00004 0.00012 -0.00021 -0.00026 -0.00022 -0.00027 -0.00016 -0.00021 0.00001 0.00001 0.00007 0.00007 -0.00002 0.00002 -0.00007 -0.00004 -0.00092 -0.00098 -0.00103 -0.00109 0.00003 -0.00014 0.00012 -0.00005 -0.00007 -0.00007 -0.00002 -0.00002 0.00004 -0.00009 -0.00002 -0.00015 -0.00001 -0.00003 -0.00001 -0.00003 0.00002 0.00004 -0.00002 0.00000 -0.00002 -0.00005 0.00000 -0.00002 0.00002 0.00004 0.00000 0.00002 0.00004 0.00001 0.00004 0.00000 0.00003 -0.00002 0.00016 0.00011 -0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00004 0.00005 3.70639 2.44119 2.44036 2.63270 2.65977 1.92613 2.55659 2.64368 2.80393 2.84187 2.88730 2.08962 2.09323 2.68097 2.68613 2.76953 2.65767 2.69011 2.69022 2.05515 2.66348 2.07138 2.65835 2.07074 2.66611 2.06574 2.67045 2.06582 2.66177 2.06893 2.66569 2.07239 2.66739 2.06670 2.66398 2.06651 1.89517 2.19339 2.19434 1.84572 2.16518 2.05906 2.05895 1.99628 1.84424 1.92911 1.91979 1.91131 1.85716 1.92688 2.16300 2.19310 2.10496 2.10230 2.07576 2.16347 1.81671 2.30293 2.09526 2.12903 2.05889 1.94028 2.10692 2.23554 2.11292 2.08645 2.08381 2.11060 2.08130 2.09128 2.06834 2.12980 2.08504 2.07080 2.12812 2.08427 2.11769 2.08921 2.07615 2.11774 2.10592 2.05906 2.07691 2.07834 2.12794 2.08038 2.09964 2.10311 2.07935 2.10012 2.10366 2.08649 2.08442 2.11228 0.00503 -3.11582 3.12233 0.00149 -3.13074 -0.00094 0.03515 -3.11823 -0.00686 3.11354 0.00636 3.11830 -0.00155 3.14067 3.14084 -0.00013 -0.97695 2.18858 -3.09109 0.07443 1.18973 -1.92793 2.32516 -0.83589 -1.88612 1.23602 0.14902 -3.01203 3.12051 -0.01612 -0.00192 -3.13855 -3.11882 0.01815 0.00364 3.14061 -2.85196 0.29245 0.30501 -2.83376 -0.00332 -3.11253 3.12512 0.01591 -3.13603 0.02279 0.00286 -3.12151 -3.13928 0.03569 0.00508 -3.10314 0.00130 -3.14044 3.13793 -0.00380 -0.00466 3.13529 3.14158 -0.00166 3.13984 -0.00239 -0.00161 3.13934 -3.13817 0.00407 0.00502 -3.13593 -0.00860 -3.13925 3.11589 -0.01475 -0.00706 -3.13741 3.10203 -0.02833 -3.13557 0.00658 -0.00494 3.13721 -3.13991 0.00113 -0.00958 3.13146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.003590 0.000655 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.076983e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 4 4 5 5 6 7 7 7 7 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 6 6 8 10 25 8 12 19 8 9 23 24 13 14 11 12 17 18 26 15 27 16 28 19 29 19 30 20 31 21 32 22 33 22 34 1.9613 1.2918 1.2914 1.3932 1.4075 1.0193 1.3529 1.399 1.4838 1.5038 1.5279 1.1058 1.1077 1.4187 1.4214 1.4656 1.4064 1.4236 1.4236 1.0875 1.4095 1.0961 1.4067 1.0958 1.4108 1.0931 1.4131 1.0932 1.4085 1.0948 1.4106 1.0967 1.4115 1.0936 1.4097 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 10 8 2 2 3 8 8 8 9 9 23 4 4 5 7 7 13 4 4 11 10 10 17 5 5 10 9 9 15 9 9 16 13 13 19 14 14 19 11 11 20 11 11 21 6 6 15 17 17 22 18 18 22 1 1 20 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 10 25 25 12 3 19 19 9 23 24 23 24 24 5 7 7 13 14 14 11 12 12 17 18 18 10 26 26 15 27 27 16 28 28 19 29 29 19 30 30 20 31 31 21 32 32 15 16 16 22 33 33 22 34 34 20 21 21 108.5837 125.674 125.7258 105.752 124.0598 117.9735 117.9667 114.3814 105.6671 110.5299 109.9937 109.5116 106.4049 110.4024 123.9322 125.6537 120.606 120.453 118.9319 123.9567 104.0916 131.9473 120.0496 121.9835 117.9667 111.1688 120.7192 128.086 121.0612 119.5459 119.3923 120.9289 119.2497 119.8209 118.5076 122.0271 119.4652 118.6485 121.9307 119.4208 121.334 119.702 118.9568 121.3369 120.6584 117.9779 118.9987 119.08 121.9213 119.1979 120.3005 120.4986 119.1388 120.3273 120.5308 119.547 119.4298 121.0232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 25 25 8 8 25 25 12 12 8 8 2 2 3 3 9 9 23 23 24 24 8 8 23 23 24 24 7 7 14 14 7 7 13 13 4 4 12 12 4 4 11 11 10 10 18 18 10 10 17 17 9 9 27 27 9 9 28 28 13 13 29 29 14 14 30 30 11 11 31 31 11 11 32 32 17 17 33 33 18 18 34 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 8 8 8 8 10 10 10 10 8 8 12 12 19 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 5 7 5 7 11 12 11 12 4 7 10 26 15 16 15 16 4 5 4 5 4 5 13 14 13 14 13 14 15 27 15 27 16 28 16 28 17 18 17 18 5 26 5 26 20 31 20 31 21 32 21 32 19 29 19 29 19 30 19 30 6 16 6 16 6 15 6 15 22 33 22 33 22 34 22 34 1 21 1 21 1 20 1 0.2899 -178.5253 178.8794 0.0642 -179.3737 -0.0538 2.0377 -178.6424 -0.3962 178.394 0.3671 178.6593 -0.0877 179.9467 179.9571 -0.0085 -55.9813 125.3853 -177.1123 4.2543 68.164 -110.4694 133.2338 -47.8781 -108.054 70.8341 8.5469 -172.565 178.7911 -0.9245 -0.1137 -179.8293 -178.6938 1.0392 0.2127 179.9457 -163.3522 16.8125 17.5347 -162.3006 -0.1922 -178.3269 179.0494 0.9147 -179.6771 1.3096 0.1647 -178.8486 -179.8695 2.0502 0.2919 -177.7884 0.0746 -179.9319 179.7906 -0.2159 -0.2684 179.6363 180.0001 -0.0951 179.9011 -0.1343 -0.0926 179.872 -179.8049 0.2306 0.2879 -179.6766 -0.4954 -179.866 178.5251 -0.8455 -0.406 -179.7594 177.7241 -1.6292 -179.6531 0.3792 -0.2837 179.7485 -179.9031 0.0647 -0.5511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 346.09409999999974 AuxInfo=1/0/N:13,14,17,18,20,21,15,16,7,12,9,11,22,19,10,8,1,5,4,6,2,3/E:(1,2)(3,4)(5,6)(7,8)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1/rA:34BrO1O1NN2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2s3;;s4s5s7;s7;s4;s10;s5s10;s9;s9;s13;s14;s11;s11;s6s15s16;s17;s18;s1s20s21;s7;s7;s4;s12;s13;s14;s15;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.673708 0.000000 12.371504 2.163026 0.000000 7.036487 7.451348 7.293088 0.000000 8.386633 8.218057 7.663053 2.271649 0.000000 12.112666 1.220944 1.220129 6.764305 7.330365 0.000000 9.584448 6.424254 6.426291 2.549835 2.536226 5.767878 0.000000 8.320401 7.254033 6.993421 1.409515 1.356333 6.488392 1.486646 0.000000 9.977786 4.946911 4.949763 3.205499 3.513927 4.262988 1.504951 2.486352 0.000000 6.152039 8.555007 8.145039 1.409970 2.292511 7.773470 3.695949 2.264095 4.402568 0.000000 4.694326 9.318985 8.936241 2.525258 3.721383 8.593060 5.030419 3.667957 5.608594 1.457810 0.000000 7.136473 8.954640 8.331735 2.245736 1.393387 8.061214 3.654350 2.204459 4.513504 1.402242 2.598502 0.000000 10.522119 4.127712 4.724924 4.057835 4.810034 3.763696 2.520970 3.633386 1.404441 5.388854 6.436933 5.727945 0.000000 10.099004 4.722756 4.130338 3.709204 3.627313 3.763039 2.519562 2.994031 1.405806 4.608345 5.783350 4.539550 2.434486 0.000000 11.143412 2.734834 3.574214 5.104492 5.887397 2.487683 3.802849 4.788393 2.425421 6.360995 7.300946 6.737989 1.394226 2.808697 0.000000 10.740596 3.576244 2.739698 4.828844 4.962113 2.490227 3.801097 4.319661 2.426211 5.709694 6.726876 5.755187 2.810749 1.392167 2.445506 0.000000 4.170630 10.716932 10.308617 3.676120 4.457871 9.982485 6.068845 4.662392 6.833582 2.472329 1.406233 3.179958 7.702335 7.037305 8.640508 8.048264 0.000000 4.170854 8.851161 8.528871 3.089468 4.702772 8.200746 5.579019 4.389239 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21309 0.78990 1.09581 1.22244 1.35326 0.29333 0.40103 0.54574 0.01532 0.02064 0.01953 1.13260 0.85894 0.98178 0.90703 1.11746 1.07747 1.15547 0.34096 0.31148 0.30478 1.13260 0.85893 0.98210 0.90692 1.19127 1.22224 0.93659 0.38371 0.39600 0.17470 1.15919 0.83104 0.83246 0.74533 1.01183 1.03213 1.06719 0.19922 0.25564 0.33017 1.15984 0.83028 0.89144 0.75440 0.94563 1.05815 0.89954 0.07470 0.29248 0.16963 1.15949 0.83052 0.90153 0.55692 1.00607 1.00471 0.97381 0.24082 0.22650 0.05878 1.17415 0.81415 0.71610 0.73437 0.87172 0.92893 0.92168 0.10987 0.19496 0.22350 1.17438 0.81411 0.76901 0.30395 0.87772 0.80369 0.86693 -0.03602 0.11629 0.11714 1.17441 0.81392 0.76265 0.37641 0.82377 0.83138 0.92892 0.05477 0.01627 -0.32813 1.17431 0.81401 0.75756 0.32293 0.84519 0.91708 0.83576 -0.08656 0.02613 0.07855 1.17429 0.81385 0.75294 0.44243 0.91884 0.92160 0.79294 -0.16973 -0.19533 0.22002 1.17432 0.81416 0.75659 0.52744 0.85478 0.87812 0.88844 0.16864 0.17016 0.23170 1.17435 0.81402 0.75023 0.56301 0.84296 0.84788 0.94268 0.17070 0.14754 0.19198 1.17434 0.81400 0.75094 0.56574 0.84637 0.85691 0.93096 0.14915 0.17581 0.09223 1.17437 0.81401 0.75462 0.55467 0.84208 0.85675 0.92459 0.17470 0.18266 0.07730 1.17437 0.81402 0.75471 0.56134 0.83049 0.83364 0.95988 0.14312 0.12713 0.15617 1.17436 0.81396 0.75410 0.55160 0.91342 0.94859 0.76316 0.03736 0.21411 0.23249 1.17435 0.81397 0.75151 0.54370 0.94063 0.91871 0.77062 0.21268 0.04640 0.24409 1.17436 0.81397 0.76751 0.36410 0.81983 0.82906 0.94083 0.09594 0.06596 -0.20276 1.17437 0.81404 0.75519 0.51000 0.95490 0.90562 0.76793 0.15151 -0.06787 0.21621 1.17436 0.81405 0.75502 0.51042 0.90399 0.95441 0.77023 -0.09942 0.18173 0.21573 1.17446 0.81400 0.74793 0.65426 0.84259 0.89305 0.82486 -0.01194 0.02169 0.26957 0.49606 0.23824 0.50752 0.25858 0.49681 0.18645 0.51854 0.20649 0.51754 0.23038 0.51154 0.21428 0.50681 0.20913 0.50625 0.20838 0.51546 0.22554 0.51793 0.22935 0.51336 0.23157 0.51365 0.23147 2.9064 1.4840 3.3107 4.6486 -167.6819 -147.9367 -131.8571 -9.8433 -7.7646 -1.1162 -18.5233 1.2219 17.3014 -9.8433 -7.7646 -1.1162 -44.7978 51.8708 35.9184 -20.0994 186.1370 38.3651 -86.6617 37.7554 8.9355 4.7564 -15384.2019 -2568.6444 -702.3444 61.8839 227.7307 212.7967 -156.8086 351.1647 -199.7860 -2999.5818 -2578.5865 -536.2953 -157.4466 85.4087 103.6310 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 0 346.09409999999974 AuxInfo=1/0/N:13,14,17,18,20,21,15,16,7,12,9,11,22,19,10,8,1,5,4,6,2,3/E:(1,2)(3,4)(5,6)(7,8)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1/rA:34BrO1O1NN2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2s3;;s4s5s7;s7;s4;s10;s5s10;s9;s9;s13;s14;s11;s11;s6s15s16;s17;s18;s1s20s21;s7;s7;s4;s12;s13;s14;s15;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.611379 0.000000 12.058097 2.281445 0.000000 7.158868 7.494057 7.220111 0.000000 8.524920 8.556199 8.034159 2.255074 0.000000 11.917615 1.291808 1.291372 6.704156 7.634734 0.000000 9.712282 6.532870 6.532220 2.557631 2.542376 5.826410 0.000000 8.438694 7.429881 7.138858 1.393165 1.352895 6.601909 1.503844 0.000000 9.995912 5.035496 5.035263 3.155000 3.669006 4.298698 1.527881 2.548133 0.000000 6.264224 8.706134 8.202230 1.407483 2.314301 7.834881 3.722026 2.274143 4.431323 0.000000 4.798812 9.378355 8.847488 2.536389 3.754045 8.542472 5.058217 3.682558 5.592437 1.465566 0.000000 7.268807 9.261861 8.630594 2.218741 1.398962 8.314731 3.661071 2.194317 4.623716 1.406384 2.623230 0.000000 10.640994 4.183874 4.803810 4.111173 4.953187 3.780082 2.560148 3.728409 1.418709 5.488521 6.509762 5.861454 0.000000 9.926303 4.805636 4.183746 3.545614 3.905551 3.781046 2.560546 3.059087 1.421446 4.579840 5.654857 4.716092 2.446303 0.000000 11.185945 2.775250 3.651009 5.137439 6.104996 2.494355 3.861405 4.907023 2.462258 6.469654 7.355471 6.933320 1.409456 2.833814 0.000000 10.502258 3.654323 2.777820 4.691107 5.279661 2.497360 3.858556 4.412528 2.460669 5.710059 6.602658 5.984762 2.831019 1.406735 2.468973 0.000000 4.244836 10.778070 10.153215 3.798228 4.487495 9.909970 6.209039 4.754767 6.887415 2.502761 1.423550 3.143167 7.866686 6.916011 8.752428 7.899754 0.000000 4.243944 8.859133 8.425289 3.026029 4.792587 8.115202 5.536444 4.376550 5.754446 2.526800 1.423599 3.865547 6.445884 5.785886 7.094338 6.494549 2.440057 0.000000 11.105552 2.380873 2.380424 5.356768 6.216112 1.483785 4.342640 5.158185 2.814913 6.542414 7.376421 6.962538 2.423880 2.425288 1.410844 1.413142 8.747262 7.098391 0.000000 2.927410 11.595222 10.961802 4.991281 5.884758 10.764092 7.488160 6.070711 8.058515 3.802740 2.468999 4.544984 8.947927 8.043883 9.738915 8.906926 1.408549 2.824165 9.701636 0.000000 2.924253 9.827956 9.378280 4.429620 6.124389 9.131417 6.938358 5.779085 7.110454 3.820711 2.470886 5.077170 7.721485 7.093440 8.272717 7.684414 2.825304 1.410628 8.239408 2.455776 0.000000 1.961330 11.154579 10.601492 5.231575 6.570007 10.403694 7.789120 6.487320 8.142438 4.302914 2.837484 5.337259 8.871956 8.109326 9.515023 8.801411 2.432334 2.431826 9.465574 1.411534 1.409720 0.000000 10.527252 7.025536 6.915735 3.403687 2.592515 6.279078 1.105782 2.093428 2.170832 4.349642 5.774659 3.932278 3.203921 2.939931 4.432127 4.239889 6.799809 6.415399 4.823461 8.143008 7.824540 8.578704 0.000000 9.915450 6.807171 7.144683 2.940928 3.204575 6.285970 1.107696 2.157989 2.166089 4.151682 5.394537 4.220436 2.631513 3.461824 4.038335 4.624813 6.531354 5.807535 4.828851 7.767527 7.165495 8.029272 1.772459 0.000000 7.048468 6.944317 6.868083 1.019272 3.231199 6.265484 2.858030 2.153149 3.105327 2.166859 2.848061 3.209589 3.754344 3.599125 4.669956 4.543740 4.223293 2.848414 4.986287 5.233395 4.196204 5.208614 3.877051 3.043763 0.000000 7.306518 10.237111 9.471772 3.284559 2.166617 9.241616 4.638109 3.224022 5.623844 2.246683 3.065865 1.087541 6.902560 5.609569 7.959586 6.855456 3.102049 4.430691 7.916456 4.449876 5.468544 5.462464 4.754721 5.205908 4.252296 0.000000 10.896627 4.840386 5.773838 4.386278 5.247306 4.660496 2.760944 4.005676 2.178972 5.786106 6.799551 6.172023 1.096127 3.440285 2.168993 3.927138 8.124793 6.756175 3.418436 9.202735 8.012178 9.140425 3.400562 2.371045 3.985026 7.224669 0.000000 9.620468 5.778541 4.845793 3.391383 3.316674 4.665281 2.755076 2.816448 2.177935 4.144210 5.263397 4.064358 3.437507 1.095788 3.929580 2.170895 6.401550 5.590620 3.422319 7.571687 6.900161 7.776690 2.940726 3.816220 3.716142 4.837268 4.343245 0.000000 11.824242 2.428728 3.972178 6.014588 7.088323 2.690227 4.752865 5.849732 3.463110 7.373818 8.190931 7.906640 2.194473 3.926611 1.093147 3.448878 9.601693 7.825724 2.168574 10.533497 8.934872 10.224050 5.324726 4.742164 5.446210 8.952527 2.527299 5.022397 0.000000 10.670700 3.975740 2.432290 5.338795 5.811520 2.693435 4.749770 5.113677 3.461784 6.178183 6.978033 6.406173 3.923852 2.191040 3.448225 1.093189 8.205119 6.854395 2.170192 9.153617 7.963080 9.036219 5.042921 5.604955 5.258070 7.174395 5.019948 2.529944 4.332771 0.000000 5.089410 11.329802 10.659414 4.097290 4.220788 10.419829 6.266269 4.778267 7.120802 2.718641 2.183951 2.845601 8.199579 7.169561 9.180806 8.263645 1.094832 3.436905 9.188545 2.162384 3.919929 3.420251 6.699544 6.609050 4.721190 2.477686 8.434763 6.553681 10.074442 8.571160 0.000000 5.078563 7.812821 7.486153 2.744248 4.797824 7.120087 5.040572 4.104609 5.028331 2.775583 2.195786 4.151394 5.581148 5.075543 6.124645 5.663342 3.444679 1.096661 6.144610 3.920046 2.154996 3.414289 6.005362 5.300990 2.258156 4.905931 5.927180 5.051625 6.813620 6.076275 4.360280 0.000000 3.031621 12.665842 11.980016 5.941679 6.591249 11.812677 8.379094 6.928280 9.031102 4.677552 3.458277 5.212163 9.963500 9.005724 10.787947 9.901067 2.175894 3.917810 10.740659 1.093650 3.446327 2.180696 8.963571 8.655790 6.256010 4.916047 10.202622 8.469879 11.597222 10.117266 2.490474 5.013644 0.000000 3.027567 9.658839 9.292428 5.092143 6.965862 9.050804 7.493819 6.470879 7.487558 4.702577 3.460063 6.018166 7.940535 7.453660 8.341207 7.875360 3.918844 2.177973 8.296352 3.446725 1.093554 2.179322 8.445524 7.682815 4.671376 6.483574 8.234848 7.378982 8.908112 8.133374 5.013475 2.477553 4.350002 0.000000 0.3695967 0.0700816 0.0614857 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= 234 234 234 234 234 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12090 NPrTT= 62259 LenC2= 10044 LenP2D= 32005. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 245 RedAO= T EigKep= 5.85D-04 NBF= 245 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245 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= 235 235 235 235 235 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -943.283362529707 -943.305896580869 -0.022534051162 -936.652151414718 6.653745166150 -943.251352349406 -6.599200934688 -941.468201125326 1.783151224080 -943.655361083747 -2.187159958421 -943.680498101918 -0.025137018171 -943.692641323124 -0.012143221206 -943.693744859959 -0.001103536835 -943.693844123855 -0.000099263896 -943.693974902780 -0.000130778924 -943.694022951436 -0.000048048656 -943.694048411554 -0.000025460118 -943.694059619422 -0.000011207867 -943.694061929886 -0.000002310464 -943.694062213156 -0.000000283270 -943.694062238958 -0.000000025802 -943.694062243373 -0.000000004415 -943.694062243480 -0.000000000106 -943.694062243515 -0.000000000035 -943.694062244 20 9.313957428395e+02 -5.253075176216e+03 1.847917263453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=461719158. IVT= 201633 IEndB= 201633 NGot= 939524096 MDV= 485248284 LenX= 485248284 LenY= 485187818 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= 30135 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.14347014e+00 5.83831263e-01 1.30251881e+00 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 8 8 7 7 7 6 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 0.015641095 -0.011675537 -0.001653549 -0.041779876 -0.053699776 0.068127326 -0.016043243 -0.003263210 -0.095358753 -0.001572100 0.025984205 -0.020612198 -0.008369348 0.000121800 0.005442580 0.046765843 0.045956549 0.022404568 -0.003045868 0.018851726 0.009409470 0.014095849 0.001373549 -0.004489724 0.002060901 0.002666044 0.007415117 -0.001715719 0.001297067 0.001088382 -0.009417720 0.007393561 0.001363132 -0.004341381 -0.007404496 0.010781586 0.000331492 0.000214105 0.002620447 0.004036655 0.004701028 -0.005428696 -0.010449555 -0.011884202 0.005877589 -0.006585711 -0.004891684 -0.013109970 0.002697566 0.005440792 -0.001638670 -0.002713327 -0.004183924 0.002380962 0.007483270 0.007445257 0.003630823 0.009293060 0.007005614 -0.001020479 -0.004049531 -0.011311314 -0.000009257 -0.000508135 0.000453462 0.000044663 0.007372869 -0.008280964 -0.001742030 -0.001891406 -0.003157682 -0.003033812 -0.001666584 -0.011340794 0.009521897 0.004195640 0.002652534 -0.005609467 0.001501698 0.001064928 0.003553442 0.000788248 0.000408262 0.000166853 -0.000033961 0.000146516 -0.002116667 -0.000558266 -0.000711728 0.001974530 -0.000055954 0.002286831 0.001071068 -0.003933751 -0.001688377 -0.000810002 0.001726790 -0.000280534 0.000123085 0.000740460 -0.001689608 -0.000364245 0.095358753 0.016467424 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -943.713325261556 -943.713482272989 -0.000157011433 -943.713482505383 -0.000000232394 -943.713481060425 0.000001444958 -943.713482835671 -0.000001775246 -943.713483332586 -0.000000496914 -943.713483336758 -0.000000004172 -943.713483336851 -0.000000000093 -943.713483336849 0.000000000002 -943.713483336891 -0.000000000042 -943.713483337 10 9.304265363242e+02 -5.222890425385e+03 1.833341064848e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=461719158. IVT= 201633 IEndB= 201633 NGot= 939524096 MDV= 485248284 LenX= 485248284 LenY= 485187818 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= 30135 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V -18.806310 -18.806150 -14.217063 -14.073652 -14.003453 -9.985119 -9.982438 -9.975946 -9.963135 -9.960067 -9.950774 -9.949768 -9.948282 -9.945363 -9.942116 -9.941723 -9.937643 -9.937281 -9.935974 -9.933467 -9.931982 -1.115363 -0.960060 -0.955327 -0.829855 -0.823711 -0.813265 -0.773023 -0.764551 -0.728945 -0.717463 -0.706753 -0.700791 -0.661895 -0.624870 -0.591688 -0.585755 -0.579588 -0.568535 -0.548890 -0.543182 -0.512696 -0.502584 -0.474639 -0.470690 -0.463787 -0.448094 -0.441376 -0.437358 -0.430786 -0.428141 -0.414986 -0.410091 -0.406177 -0.404776 -0.398546 -0.395300 -0.374074 -0.361304 -0.354423 -0.351836 -0.339453 -0.337436 -0.333925 -0.299566 -0.276122 -0.269638 -0.265903 -0.264082 -0.263735 -0.262641 -0.255246 -0.247388 -0.244289 -0.232232 -0.203026 -0.144794 -0.081558 -0.077156 -0.066095 -0.058870 -0.055750 -0.022407 0.010772 0.026728 0.037777 0.048178 0.048403 0.052670 0.061355 0.076091 0.085507 0.087087 0.092990 0.103237 0.108969 0.119558 0.125001 0.132230 0.135993 0.140087 0.144255 0.147979 0.152271 0.157276 0.163168 0.166535 0.176360 0.183236 0.185886 0.198383 0.206481 0.214181 0.229257 0.233208 0.245993 0.253705 0.255972 0.262253 0.272725 0.282242 0.285861 0.290141 0.296513 0.306066 0.307558 0.312944 0.315980 0.319054 0.321324 0.326404 0.333858 0.337994 0.340123 0.346104 0.349690 0.358600 0.361987 0.371551 0.372285 0.375986 0.378703 0.383224 0.392870 0.395552 0.402946 0.404950 0.413014 0.414560 0.416824 0.420952 0.434949 0.444751 0.447783 0.451863 0.455883 0.468107 0.474533 0.487601 0.501201 0.510294 0.522694 0.530542 0.536253 0.538471 0.556880 0.562402 0.579231 0.581392 0.588488 0.607021 0.611451 0.617241 0.629897 0.643598 0.656987 0.667516 0.671250 0.683370 0.691339 0.717356 0.727616 0.739338 0.745294 0.760476 0.799425 0.820262 0.829999 0.846156 0.855817 0.880731 0.882015 0.888285 0.904632 0.923684 0.933352 0.936483 0.960240 0.963377 0.979878 0.992795 1.014084 1.022212 1.023011 1.046718 1.058997 1.124305 1.167717 1.171716 1.179723 1.213243 1.220457 1.266912 1.308139 1.320351 1.352312 1.375907 1.396799 1.423796 1.433809 1.520235 1.537512 1.734436 7.511051 22.246503 22.310258 22.455933 22.487744 22.511916 22.541244 22.541989 22.562169 22.592979 22.615114 22.650374 22.676125 22.684576 22.688706 22.739708 22.754965 31.335372 31.464429 31.542808 41.442287 41.547008 29.116779 29.116899 22.046858 22.044103 22.047000 15.954657 15.955286 15.957382 15.954794 15.955815 15.954229 15.954180 15.954205 15.954563 15.954202 15.955257 15.954370 15.954934 15.954658 15.954343 15.954137 2.497051 2.818999 1.794804 1.557423 1.838238 1.619313 1.485874 1.214336 1.567395 1.631375 1.612561 1.550200 1.808007 1.902770 1.479474 1.467677 1.642391 1.570092 1.636328 1.531728 1.403127 1.939755 1.705295 1.486105 1.616696 1.609629 1.667560 1.432171 1.410898 1.529805 1.255814 1.246522 1.211855 1.410587 1.295183 1.356051 1.291240 1.102546 1.154645 1.452762 1.331191 1.399263 1.367333 0.979531 2.169456 1.540858 1.420692 0.920756 1.181259 2.380318 1.142539 1.088999 2.587853 1.924532 1.325753 2.436911 1.520228 1.393668 1.381832 1.821053 1.426520 1.885952 1.650961 1.310992 0.352813 1.925927 0.873847 0.365335 1.770397 1.242231 1.653655 1.700319 1.555756 1.202263 1.282737 1.545901 1.425905 1.367479 1.508828 1.434381 1.680528 1.582582 1.208339 1.852857 1.648289 1.394714 1.217227 1.420268 1.647311 1.687011 1.626588 1.445233 1.676682 1.449361 1.610650 1.798630 1.314647 1.503145 1.454132 1.533498 1.378487 1.758447 1.729284 1.720936 1.401607 1.833035 1.471222 1.743495 1.380547 1.542914 1.494814 1.596030 1.536033 1.575037 1.805848 1.695875 2.240439 2.119407 1.627018 1.623708 1.714533 1.934726 1.743373 1.863828 1.854753 1.707898 2.470960 2.172037 1.863361 1.848826 2.191118 2.077429 1.920839 1.881997 1.782704 2.108834 1.637354 2.488920 1.908619 2.110264 2.076870 2.492792 2.242204 2.194215 2.387790 2.625016 2.761198 2.410626 3.219554 2.864868 2.422194 2.459158 2.113584 2.166570 2.201135 2.517289 2.242835 2.154715 2.279337 2.251910 2.262251 1.951462 2.178093 2.216420 2.488380 2.408739 2.705841 2.472491 2.701461 2.729337 2.704253 2.807406 2.864384 2.804957 2.811569 2.736045 2.962845 2.947171 2.792155 2.784740 3.041105 2.982340 3.062691 2.847975 2.735741 2.715662 2.789202 2.643689 2.745382 2.672932 2.745994 2.753799 2.913376 2.806665 3.137711 3.582557 3.657752 2.932365 2.974377 4.094226 4.782300 5.360247 3.366292 57.408646 57.406888 57.407698 57.409212 57.408918 57.407315 57.407298 57.398233 57.398767 57.400103 57.384183 57.397021 57.398135 57.392095 57.383138 57.380812 80.066817 80.071962 80.070536 105.851846 105.838794 9.304265363242D+02 PT6671S 2018-01-20T00:19:07.000+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 Br O O N N N C 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 0.029903 -0.187967 -0.185056 -0.464188 -0.076102 0.040856 -0.689442 0.192801 0.545631 0.315024 0.328165 -0.464346 -0.445337 -0.356446 -0.355755 -0.354881 -0.403157 -0.416657 0.331206 -0.181898 -0.180518 -0.230471 0.265697 0.233901 0.316735 0.274968 0.252077 0.274175 0.284060 0.285368 0.258993 0.252716 0.255069 0.254876 0.00000 -9.98512 -9.98244 -9.97595 -9.96313 -9.96007 -9.95077 -9.94977 -9.94828 -9.94536 -9.94212 -9.94172 -9.93764 -9.93728 -9.93597 -9.93347 -9.93198 -1.11536 -0.96006 -0.95533 -0.82985 -0.82371 -0.81327 -0.77302 -0.76455 -0.72894 -0.71746 -0.70675 -0.70079 -0.66190 -0.62487 -0.59169 -0.58576 -0.57959 -0.56854 -0.54889 -0.54318 -0.51270 -0.50258 -0.47464 -0.47069 -0.46379 -0.44809 -0.44138 -0.43736 -0.43079 -0.42814 -0.41499 -0.41009 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0.24453 1.01442 0.80574 0.42617 -0.21616 0.58000 1.10891 0.70934 1.17038 1.44532 1.57926 -1.33998 -0.92778 -1.52763 1.27823 -0.05509 -0.60701 -0.22621 2.25182 1.33208 -0.13314 0.03768 -0.01313 -0.73659 -0.02759 -0.04188 0.07510 0.03251 0.01376 0.06963 -0.10699 -0.07539 0.00334 0.00076 -0.00661 0.03222 -0.00711 -0.03606 -0.00030 0.10335 -0.00221 0.00046 -0.00275 -0.00042 -0.00147 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21441 0.78491 1.11501 1.19664 1.34704 0.32725 0.39288 0.54603 0.01636 0.02046 0.02053 1.13276 0.85882 0.99141 0.93086 1.07011 1.08065 1.13458 0.34113 0.34211 0.32541 1.13277 0.85882 0.99165 0.93095 1.19510 1.20831 0.88156 0.40814 0.41063 0.18809 1.15918 0.83104 0.83054 0.75132 1.00634 1.01331 1.09436 0.18779 0.21481 0.37931 1.15985 0.83025 0.89261 0.75969 0.92775 1.09490 0.87719 0.02363 0.27802 0.21877 1.15967 0.83046 0.89548 0.64452 0.97817 0.98076 0.94822 0.24078 0.23560 0.05764 1.17417 0.81414 0.71786 0.72244 0.86059 0.92879 0.92535 0.10876 0.17596 0.22134 1.17437 0.81413 0.76899 0.30968 0.88786 0.80428 0.85808 -0.04465 0.11645 0.16137 1.17445 0.81397 0.75985 0.40872 0.81782 0.82335 0.92087 0.06137 0.03389 -0.32521 1.17432 0.81402 0.75787 0.32269 0.82709 0.92323 0.84423 -0.09232 -0.03951 0.13655 1.17433 0.81387 0.75220 0.46653 0.90500 0.91276 0.79459 -0.16893 -0.20024 0.19569 1.17432 0.81415 0.75496 0.53829 0.86264 0.89626 0.85509 0.16203 0.16145 0.23726 1.17438 0.81404 0.75024 0.57730 0.83387 0.84038 0.94124 0.16134 0.14675 0.18753 1.17437 0.81401 0.75065 0.57988 0.84327 0.84840 0.92558 0.16513 0.16637 0.08128 1.17439 0.81403 0.75507 0.56606 0.84082 0.85096 0.92051 0.18089 0.17710 0.07338 1.17439 0.81403 0.75555 0.56689 0.82141 0.82982 0.96202 0.14106 0.13194 0.15162 1.17437 0.81400 0.75186 0.56503 0.89834 0.94363 0.77224 0.04308 0.18528 0.22919 1.17436 0.81402 0.74908 0.55018 0.92139 0.91062 0.78437 0.19337 0.03130 0.25759 1.17440 0.81400 0.76810 0.37289 0.81855 0.81579 0.93782 0.07724 0.05856 -0.20356 1.17439 0.81406 0.75476 0.52946 0.94144 0.89781 0.77536 0.15130 -0.06943 0.22077 1.17439 0.81406 0.75468 0.53007 0.88833 0.95256 0.77343 -0.06850 0.17344 0.20297 1.17453 0.81402 0.74799 0.66307 0.82853 0.87054 0.82396 0.02178 0.02348 0.25568 0.50211 0.22764 0.50882 0.25531 0.49056 0.18881 0.51499 0.22545 0.51434 0.23625 0.51174 0.22464 0.50643 0.20526 0.50620 0.20498 0.51505 0.24192 0.51697 0.26738 0.51205 0.23520 0.51234 0.23483 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 Br O O N N N C 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 0.018466 -0.207847 -0.206023 -0.467983 -0.062655 0.028705 -0.649412 0.149450 0.510914 0.331832 0.354212 -0.456448 -0.427069 -0.348940 -0.353197 -0.348718 -0.377020 -0.386282 0.366219 -0.189917 -0.195442 -0.223588 0.270247 0.235872 0.320632 0.259556 0.249416 0.263620 0.288306 0.288825 0.243034 0.215653 0.252754 0.252827 0.00000 9.39106611e-01 6.85626798e-01 1.18328454e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3870 1.7427 3.0076 4.2167 -168.5271 -151.4991 -133.1812 -10.7790 -10.4985 -4.8028 -17.4580 -0.4299 17.8879 -10.7790 -10.4985 -4.8028 -48.5799 56.3387 45.8613 -16.3205 200.0014 37.2176 -89.9090 42.3093 12.2153 -0.3391 -15151.7459 -2914.6688 -771.1479 35.1825 214.2952 167.6552 -295.1071 441.1201 -289.2213 -3042.6488 -2524.9439 -607.1638 -234.9435 105.9787 89.8750 0 -943.7134833 3.978E-9 7.973E-6 -12.9795707,-0.3196438,13.2992145,-8.0139448,-7.8053527,-3.5707614 C01 [X(C16H12Br1N3O2)] 0.9391066 0.6856268 1.1832845 @ -0.000002552 -0.000004663 0.000000723 -0.000013133 -0.000013543 0.000010768 -0.000008872 -0.000011428 -0.000005012 -0.000001678 0.000001361 0.000009493 -0.000008112 -0.000001117 0.000005141 0.000025907 0.000035946 0.000014459 0.000001601 0.000009319 0.000009113 -0.000004250 0.000006863 -0.000010533 0.000003793 -0.000009851 -0.000008609 0.000002618 0.000010868 -0.000008112 0.000015514 -0.000004631 -0.000003778 0.000007974 -0.000014326 -0.000009649 -0.000004224 0.000000173 0.000001728 -0.000002546 0.000002266 0.000005093 0.000006005 0.000011852 0.000010826 0.000004491 0.000006150 0.000003188 -0.000013157 -0.000002808 -0.000001415 0.000000484 -0.000004813 -0.000002142 -0.000012846 -0.000016483 -0.000005546 0.000008196 -0.000015488 -0.000001410 -0.000004879 -0.000004563 0.000001844 -0.000004514 0.000015609 -0.000000288 0.000002259 0.000003516 -0.000004016 0.000000698 0.000000441 -0.000003740 0.000000243 0.000003271 -0.000008458 -0.000000914 -0.000002226 -0.000002110 0.000002135 0.000005928 -0.000000647 0.000000067 -0.000000594 -0.000000485 -0.000000002 0.000002171 0.000001296 -0.000002605 -0.000003687 0.000004372 0.000001153 -0.000003341 -0.000004933 0.000001794 0.000000704 0.000004163 -0.000001217 -0.000002274 -0.000003051 0.000000570 -0.000000602 0.000001724 346.09409999999974 AuxInfo=1/0/N:13,14,17,18,20,21,15,16,7,12,9,11,22,19,10,8,1,5,4,6,2,3/E:(1,2)(3,4)(5,6)(7,8)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1/rA:34BrO1O1NN2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2s3;;s4s5s7;s7;s4;s10;s5s10;s9;s9;s13;s14;s11;s11;s6s15s16;s17;s18;s1s20s21;s7;s7;s4;s12;s13;s14;s15;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000243983 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H12BrN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.09409999999974 0 1 AuxInfo=1/0/N:13,14,17,18,20,21,15,16,7,12,9,11,22,19,10,8,1,5,4,6,2,3/E:(1,2)(3,4)(5,6)(7,8)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1/rA:34BrO1O1NN2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2s3;;s4s5s7;s7;s4;s10;s5s10;s9;s9;s13;s14;s11;s11;s6s15s16;s17;s18;s1s20s21;s7;s7;s4;s12;s13;s14;s15;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26569.inp" -scrdir="/scratch/" chk=000243983-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 000243983 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 79 16 16 14 14 14 12 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 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 2 0 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 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| 0.000130 0.000037 0.078323 0.029487 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.986833e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1515.4093415488 245 571 245 76 76 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 34 34 34 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 0 346.09409999999974 AuxInfo=1/0/N:13,14,17,18,20,21,15,16,7,12,9,11,22,19,10,8,1,5,4,6,2,3/E:(1,2)(3,4)(5,6)(7,8)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1/rA:34BrO1O1NN2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2s3;;s4s5s7;s7;s4;s10;s5s10;s9;s9;s13;s14;s11;s11;s6s15s16;s17;s18;s1s20s21;s7;s7;s4;s12;s13;s14;s15;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.611379 0.000000 12.058097 2.281445 0.000000 7.158868 7.494057 7.220111 0.000000 8.524919 8.556199 8.034159 2.255074 0.000000 11.917615 1.291808 1.291372 6.704156 7.634735 0.000000 9.712282 6.532870 6.532220 2.557631 2.542376 5.826410 0.000000 8.438694 7.429881 7.138858 1.393165 1.352895 6.601908 1.503843 0.000000 9.995912 5.035495 5.035263 3.155000 3.669006 4.298698 1.527880 2.548133 0.000000 6.264224 8.706134 8.202230 1.407483 2.314301 7.834881 3.722025 2.274143 4.431323 0.000000 4.798812 9.378355 8.847488 2.536390 3.754046 8.542472 5.058217 3.682559 5.592437 1.465566 0.000000 7.268807 9.261860 8.630593 2.218740 1.398962 8.314731 3.661071 2.194317 4.623716 1.406384 2.623230 0.000000 10.640995 4.183874 4.803810 4.111173 4.953187 3.780082 2.560148 3.728408 1.418709 5.488521 6.509763 5.861454 0.000000 9.926303 4.805635 4.183745 3.545614 3.905551 3.781046 2.560546 3.059087 1.421446 4.579840 5.654857 4.716091 2.446304 0.000000 11.185945 2.775250 3.651009 5.137438 6.104996 2.494355 3.861405 4.907022 2.462257 6.469653 7.355471 6.933319 1.409455 2.833814 0.000000 10.502258 3.654323 2.777820 4.691106 5.279660 2.497360 3.858556 4.412528 2.460669 5.710058 6.602658 5.984762 2.831019 1.406734 2.468973 0.000000 4.244835 10.778070 10.153215 3.798228 4.487495 9.909969 6.209039 4.754767 6.887415 2.502761 1.423550 3.143167 7.866686 6.916011 8.752428 7.899754 0.000000 4.243944 8.859132 8.425288 3.026029 4.792587 8.115201 5.536444 4.376550 5.754445 2.526800 1.423599 3.865547 6.445883 5.785885 7.094337 6.494548 2.440058 0.000000 11.105551 2.380873 2.380424 5.356768 6.216112 1.483785 4.342640 5.158185 2.814913 6.542414 7.376421 6.962538 2.423880 2.425288 1.410845 1.413142 8.747261 7.098391 0.000000 2.927410 11.595222 10.961802 4.991282 5.884759 10.764092 7.488160 6.070711 8.058515 3.802741 2.468999 4.544985 8.947927 8.043883 9.738915 8.906926 1.408550 2.824166 9.701636 0.000000 2.924253 9.827956 9.378280 4.429620 6.124389 9.131417 6.938358 5.779085 7.110454 3.820711 2.470886 5.077170 7.721485 7.093440 8.272717 7.684414 2.825304 1.410628 8.239408 2.455776 0.000000 1.961329 11.154579 10.601492 5.231576 6.570007 10.403694 7.789120 6.487321 8.142439 4.302915 2.837484 5.337259 8.871957 8.109326 9.515024 8.801411 2.432335 2.431826 9.465574 1.411535 1.409720 0.000000 10.527252 7.025536 6.915735 3.403686 2.592514 6.279079 1.105782 2.093427 2.170832 4.349642 5.774659 3.932277 3.203921 2.939931 4.432127 4.239889 6.799809 6.415399 4.823461 8.143008 7.824540 8.578705 0.000000 9.915450 6.807171 7.144684 2.940928 3.204574 6.285970 1.107697 2.157989 2.166089 4.151682 5.394538 4.220436 2.631513 3.461824 4.038335 4.624813 6.531353 5.807534 4.828851 7.767527 7.165494 8.029273 1.772459 0.000000 7.048468 6.944316 6.868083 1.019272 3.231199 6.265483 2.858029 2.153149 3.105326 2.166860 2.848062 3.209589 3.754344 3.599124 4.669956 4.543740 4.223293 2.848414 4.986287 5.233396 4.196205 5.208615 3.877051 3.043762 0.000000 7.306517 10.237110 9.471772 3.284558 2.166616 9.241615 4.638109 3.224022 5.623844 2.246683 3.065864 1.087541 6.902560 5.609569 7.959585 6.855455 3.102048 4.430691 7.916455 4.449876 5.468543 5.462464 4.754721 5.205907 4.252296 0.000000 10.896628 4.840385 5.773838 4.386279 5.247306 4.660496 2.760944 4.005676 2.178972 5.786106 6.799551 6.172023 1.096126 3.440285 2.168993 3.927138 8.124793 6.756174 3.418436 9.202736 8.012178 9.140426 3.400562 2.371046 3.985026 7.224669 0.000000 9.620468 5.778541 4.845793 3.391383 3.316674 4.665281 2.755076 2.816448 2.177935 4.144210 5.263397 4.064358 3.437507 1.095788 3.929579 2.170894 6.401550 5.590619 3.422318 7.571687 6.900160 7.776690 2.940727 3.816220 3.716142 4.837268 4.343245 0.000000 11.824242 2.428728 3.972178 6.014588 7.088323 2.690226 4.752864 5.849731 3.463110 7.373818 8.190931 7.906640 2.194472 3.926610 1.093147 3.448878 9.601692 7.825723 2.168574 10.533497 8.934871 10.224050 5.324726 4.742164 5.446210 8.952526 2.527298 5.022397 0.000000 10.670699 3.975740 2.432290 5.338795 5.811520 2.693435 4.749769 5.113677 3.461783 6.178183 6.978033 6.406173 3.923851 2.191040 3.448225 1.093189 8.205119 6.854394 2.170192 9.153618 7.963080 9.036219 5.042921 5.604955 5.258070 7.174395 5.019947 2.529943 4.332771 0.000000 5.089411 11.329802 10.659413 4.097290 4.220787 10.419829 6.266268 4.778267 7.120802 2.718640 2.183950 2.845601 8.199579 7.169561 9.180806 8.263644 1.094832 3.436905 9.188544 2.162385 3.919930 3.420252 6.699544 6.609050 4.721190 2.477685 8.434763 6.553680 10.074442 8.571159 0.000000 5.078563 7.812821 7.486153 2.744248 4.797824 7.120087 5.040572 4.104609 5.028331 2.775582 2.195786 4.151394 5.581149 5.075543 6.124646 5.663342 3.444678 1.096660 6.144610 3.920046 2.154995 3.414288 6.005362 5.300990 2.258157 4.905930 5.927181 5.051625 6.813620 6.076275 4.360280 0.000000 3.031621 12.665841 11.980015 5.941678 6.591248 11.812677 8.379093 6.928280 9.031101 4.677552 3.458276 5.212163 9.963500 9.005723 10.787947 9.901066 2.175893 3.917810 10.740658 1.093649 3.446327 2.180696 8.963571 8.655789 6.256010 4.916046 10.202622 8.469879 11.597221 10.117266 2.490473 5.013643 0.000000 3.027568 9.658838 9.292428 5.092143 6.965862 9.050803 7.493818 6.470879 7.487558 4.702577 3.460063 6.018165 7.940535 7.453660 8.341206 7.875359 3.918844 2.177973 8.296352 3.446726 1.093554 2.179322 8.445523 7.682815 4.671377 6.483573 8.234848 7.378981 8.908111 8.133373 5.013476 2.477553 4.350002 0.000000 C16H12BrN3O2 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 0 346.09409999999974 AuxInfo=1/0/N:13,14,17,18,20,21,15,16,7,12,9,11,22,19,10,8,1,5,4,6,2,3/E:(1,2)(3,4)(5,6)(7,8)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1/rA:34BrO1O1NN2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2s3;;s4s5s7;s7;s4;s10;s5s10;s9;s9;s13;s14;s11;s11;s6s15s16;s17;s18;s1s20s21;s7;s7;s4;s12;s13;s14;s15;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3695967 0.0700816 0.0614857 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= 12090 NPrTT= 62259 LenC2= 10044 LenP2D= 32005. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 245 RedAO= T EigKep= 5.85D-04 NBF= 245 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245 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= 235 235 235 235 235 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -943.295371988429 -943.323619325798 -0.028247337369 -936.728813609471 6.594805716328 -943.215227615402 -6.486414005931 -941.422779430923 1.792448184479 -943.676171772761 -2.253392341838 -943.697819657838 -0.021647885078 -943.708989390469 -0.011169732631 -943.711046743462 -0.002057352993 -943.713320427756 -0.002273684294 -943.713415305690 -0.000094877933 -943.713465498227 -0.000050192537 -943.713484624596 -0.000019126369 -943.713495010367 -0.000010385771 -943.713497670801 -0.000002660434 -943.713498152037 -0.000000481236 -943.713498183695 -0.000000031658 -943.713498189360 -0.000000005665 -943.713498189662 -0.000000000302 -943.713498189725 -0.000000000064 -943.713498189723 0.000000000003 -943.713498190 21 9.304265472006e+02 -5.222890364531e+03 1.833340977592e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=461719558. IVT= 202033 IEndB= 202033 NGot= 939524096 MDV= 485247884 LenX= 485247884 LenY= 485187418 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= 30135 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523507 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=461527948. 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= 30135 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 7.07D+02 1.76D+01. AX will form 105 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 4.45D+02 5.52D+00. 102 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 1.05D+00 1.34D-01. 102 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 1.28D-03 4.18D-03. 91 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 2.64D-07 6.07D-05. 21 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 2.47D-11 5.65D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 4.46D-15 8.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 526 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.488 -3.896 232.120 -17.646 -11.293 149.257 519.980 -0.951 483.134 -60.207 -40.576 359.833 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3020.700S 2018-01-20T00:32:01.000+01:00 -18.80631 -18.80615 -14.21706 -14.07366 -14.00346 -9.98512 -9.98244 -9.97594 -9.96313 -9.96008 -9.95077 -9.94978 -9.94829 -9.94538 -9.94212 -9.94173 -9.93764 -9.93728 -9.93597 -9.93346 -9.93198 -1.11536 -0.96006 -0.95533 -0.82986 -0.82371 -0.81326 -0.77303 -0.76455 -0.72894 -0.71747 -0.70675 -0.70079 -0.66190 -0.62487 -0.59169 -0.58575 -0.57959 -0.56853 -0.54889 -0.54318 -0.51269 -0.50258 -0.47464 -0.47069 -0.46379 -0.44809 -0.44138 -0.43736 -0.43079 -0.42814 -0.41499 -0.41009 -0.40618 -0.40478 -0.39855 -0.39530 -0.37408 -0.36130 -0.35443 -0.35184 -0.33945 -0.33744 -0.33392 -0.29957 -0.27612 -0.26964 -0.26591 -0.26408 -0.26374 -0.26264 -0.25525 -0.24738 -0.24429 -0.23223 -0.20302 -0.14480 -0.08156 -0.07716 -0.06609 -0.05888 -0.05574 -0.02240 0.01077 0.02673 0.03776 0.04816 0.04837 0.05263 0.06135 0.07610 0.08551 0.08707 0.09299 0.10324 0.10895 0.11955 0.12500 0.13222 0.13597 0.14006 0.14425 0.14797 0.15227 0.15725 0.16315 0.16653 0.17633 0.18322 0.18587 0.19837 0.20646 0.21416 0.22927 0.23315 0.24600 0.25369 0.25593 0.26228 0.27273 0.28225 0.28588 0.29016 0.29653 0.30608 0.30752 0.31294 0.31598 0.31907 0.32134 0.32640 0.33387 0.33799 0.34013 0.34609 0.34969 0.35861 0.36195 0.37155 0.37231 0.37600 0.37876 0.38324 0.39287 0.39555 0.40293 0.40495 0.41302 0.41456 0.41682 0.42097 0.43496 0.44476 0.44779 0.45189 0.45590 0.46813 0.47451 0.48764 0.50123 0.51030 0.52270 0.53055 0.53626 0.53849 0.55689 0.56241 0.57923 0.58139 0.58850 0.60703 0.61145 0.61723 0.62989 0.64357 0.65701 0.66752 0.67125 0.68334 0.69134 0.71737 0.72761 0.73935 0.74527 0.76045 0.79940 0.82028 0.83000 0.84612 0.85581 0.88073 0.88205 0.88827 0.90462 0.92368 0.93337 0.93649 0.96024 0.96337 0.97986 0.99277 1.01406 1.02218 1.02296 1.04667 1.05898 1.12430 1.16773 1.17169 1.17972 1.21320 1.22050 1.26690 1.30812 1.32035 1.35232 1.37594 1.39679 1.42380 1.43382 1.52025 1.53753 1.73446 7.51102 22.24650 22.31026 22.45594 22.48774 22.51191 22.54124 22.54199 22.56217 22.59297 22.61512 22.65036 22.67613 22.68457 22.68871 22.73970 22.75497 31.33538 31.46442 31.54280 41.44229 41.54701 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 Br O O N N N C 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 0.018475 -0.207860 -0.206064 -0.467935 -0.062642 0.028746 -0.649523 0.149307 0.510923 0.331980 0.354283 -0.456401 -0.427083 -0.348916 -0.353327 -0.348553 -0.377047 -0.386443 0.366262 -0.189849 -0.195474 -0.223659 0.270293 0.235937 0.320648 0.259498 0.249400 0.263619 0.288326 0.288773 0.243025 0.215701 0.252745 0.252836 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 20 21 22 Br O O N N N C C C C C C C C C C C C C C C C 0.018475 -0.207860 -0.206064 -0.147287 -0.062642 0.028746 -0.143293 0.149307 0.510923 0.331980 0.354283 -0.196903 -0.177683 -0.085297 -0.065002 -0.059781 -0.134022 -0.170742 0.366262 0.062896 0.057362 -0.223659 0.00000 7.49836610e-01 1.05303942e+00 1.03970117e+00 3.26487743e+02 -3.89568320e+00 2.32120147e+02 -1.76460717e+01 -1.12934535e+01 1.49256885e+02 -4.3559 -3.0559 0.0004 0.0006 0.0006 0.7064 10.0807 18.4447 20.4502 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.0415 18.2607 20.4356 43.8166 52.1808 67.7665 68.4900 108.2400 141.3607 187.0263 208.7213 219.0815 256.6921 275.8236 296.0534 325.8413 357.6539 403.5096 404.0191 409.8676 427.6269 454.6844 482.6845 505.8349 510.7553 617.2415 623.5644 625.4066 655.5220 667.0791 672.6148 674.3624 698.1885 713.9223 716.6358 762.3488 775.6945 818.6167 819.2168 832.3276 839.2960 854.4176 861.2585 924.1495 940.4425 950.3172 968.9186 981.9858 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