Gaussian 09 GINC-KIMIK2033 CBGUSER 000220993 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 411.9880999999998 0 1 AuxInfo=1/0/N:12,13,20,21,18,19,14,15,10,11,6,7,16,17,22,8,9,1,2,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:34BrBrOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s3s6;s4s7;s6;s7;s6;s7;s8;s9;s1s10;s2s11;s12;s13;s14s16;s15s17;s5s18s19;s10;s11;s12;s13;s14;s15;s18;s19;s20;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20192.inp" -scrdir="/scratch/" chk=000220993.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 000220993 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 79 16 16 16 12 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 78.9183361 15.9949146 15.9949146 15.9949146 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 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 3 0 0 0 0 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 1 2 3 3 4 4 5 6 6 6 7 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 16 17 8 33 9 34 22 8 10 12 9 11 13 14 15 16 23 17 24 18 25 19 26 20 27 21 28 20 21 22 29 22 30 31 32 1.9051 1.9051 1.3664 0.996 1.3664 0.996 1.218 1.4107 1.4102 1.4644 1.4107 1.4103 1.4644 1.4113 1.4113 1.3905 1.0939 1.3905 1.0939 1.3431 1.1024 1.3431 1.1024 1.3873 1.0903 1.3872 1.0903 1.4058 1.4058 1.4848 1.0897 1.4848 1.0897 1.0931 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 8 8 10 9 9 11 3 3 6 4 4 7 6 6 16 7 7 17 6 6 18 7 7 19 8 8 20 9 9 21 1 1 10 2 2 11 12 12 22 13 13 22 14 14 16 15 15 17 5 5 18 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 33 34 10 12 12 11 13 13 6 14 14 7 15 15 16 23 23 17 24 24 18 25 25 19 26 26 20 27 27 21 28 28 10 20 20 11 21 21 22 29 29 22 30 30 16 31 31 17 32 32 18 19 19 112.8376 112.8391 117.7291 123.4981 118.7723 117.7285 123.4989 118.7721 124.1323 113.8919 121.9716 124.134 113.8899 121.9718 120.1377 119.2682 120.5907 120.1382 119.2669 120.5916 124.3575 115.3999 120.2363 124.3598 115.3991 120.2348 119.1851 119.0489 121.766 119.1851 119.0477 121.7672 119.4225 119.0041 121.5734 119.4233 119.0031 121.5736 120.63 122.4947 116.8083 120.6295 122.4954 116.8081 119.3883 120.1443 120.4669 119.388 120.1454 120.4661 121.9875 121.9877 116.0248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 34 34 10 10 12 12 8 8 12 12 8 8 10 10 11 11 13 13 9 9 13 13 9 9 11 11 3 3 6 6 4 4 7 7 6 6 23 23 7 7 24 24 6 6 25 25 7 7 26 26 8 8 27 27 9 9 28 28 1 1 10 10 2 2 11 11 12 12 29 29 13 13 30 30 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 9 9 8 8 8 8 10 10 10 10 12 12 12 12 9 9 9 9 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 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 14 7 15 3 14 3 14 16 23 16 23 18 25 18 25 4 15 4 15 17 24 17 24 19 26 19 26 20 27 20 27 21 28 21 28 1 20 1 20 2 21 2 21 22 29 22 29 22 30 22 30 16 31 16 31 17 32 17 32 14 31 14 31 15 32 15 32 5 19 5 19 5 18 5 18 -5.7904 173.4697 5.7548 -173.5006 178.0297 -1.1729 -2.2359 178.5616 1.3663 -179.2925 -178.381 0.9601 -42.7101 138.2078 137.0218 -42.0604 -178.0253 1.1722 2.239 -178.5635 -1.3648 179.2949 178.3838 -0.9565 42.7062 -138.2111 -137.0269 42.0558 -179.0846 0.9244 0.1934 -179.7976 179.0794 -0.9298 -0.1941 179.7967 179.4463 -0.6173 0.114 -179.9497 -179.4478 0.6162 -0.1163 179.9477 -179.3773 -2.4499 -0.337 176.5903 179.3788 2.4514 0.3378 -176.5895 0.6008 -179.6623 -179.4085 0.3284 -0.5996 179.6631 179.4098 -0.3275 179.5405 -0.1956 -0.3961 179.8678 -179.5404 0.1961 0.3958 -179.8677 -9.9254 170.1555 172.9782 -6.941 9.9299 -170.151 -172.9736 6.9455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 204 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= 11935 NPrTT= 60499 LenC2= 9645 LenP2D= 30329. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 246 RedAO= T EigKep= 5.98D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00672 0.00967 0.00978 0.01237 0.01729 0.01750 0.01888 0.01950 0.01977 0.01981 0.01981 0.02003 0.02030 0.02047 0.02052 0.02058 0.02060 0.02091 0.02096 0.02115 0.02118 0.02129 0.02136 0.02138 0.02172 0.02176 0.02201 0.02525 0.02841 0.03525 0.04568 0.14514 0.15795 0.15940 0.15991 0.15994 0.15996 0.15997 0.15998 0.16000 0.16006 0.16024 0.16980 0.18003 0.18623 0.20903 0.21972 0.22003 0.22014 0.22286 0.22368 0.23173 0.23483 0.24114 0.24581 0.24652 0.24989 0.24999 0.25000 0.25000 0.25038 0.25361 0.31889 0.32945 0.33421 0.33523 0.34026 0.34362 0.34388 0.34457 0.34468 0.34753 0.34773 0.34853 0.35082 0.36420 0.36789 0.40960 0.41106 0.41132 0.42374 0.42952 0.43876 0.44382 0.45183 0.46140 0.46241 0.47234 0.48367 0.48405 0.49011 0.51677 0.52046 0.56507 0.57155 0.81549 RFO step: Lambda=-4.12411137D-07. 1 2 0.00119689 0.00000076 0.00000038 0.00000007 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 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 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 3.70620 3.70621 2.64187 1.87674 2.64187 1.87674 2.41505 2.71033 2.69906 2.76562 2.71033 2.69907 2.76562 2.66875 2.66876 2.64820 2.06846 2.64820 2.06846 2.60143 2.08075 2.60143 2.08075 2.66118 2.06610 2.66117 2.06610 2.67361 2.67362 2.81312 2.07655 2.81312 2.07655 2.06633 2.06633 1.93197 1.93200 2.05538 2.16457 2.06321 2.05537 2.16457 2.06321 2.14560 2.02815 2.10906 2.14563 2.02811 2.10907 2.10517 2.07499 2.10252 2.10516 2.07498 2.10254 2.24789 2.03263 2.00191 2.24792 2.03260 2.00190 2.10136 2.07118 2.11054 2.10135 2.07118 2.11054 2.08605 2.08319 2.11394 2.08604 2.08319 2.11395 2.09788 2.13755 2.04220 2.09787 2.13757 2.04218 2.07940 2.09797 2.10565 2.07940 2.09798 2.10564 2.12596 2.12597 2.03125 -0.23194 2.88028 0.23191 -2.88032 3.04808 -0.06281 -0.08447 3.08782 0.06607 -3.10965 -3.08403 0.02344 -0.45668 2.72941 2.69399 -0.40310 -3.04808 0.06283 0.08453 -3.08775 -0.06608 3.10961 3.08396 -0.02353 0.45652 -2.72959 -2.69409 0.40298 -3.09429 0.03152 0.01858 -3.13879 3.09430 -0.03152 -0.01859 3.13877 3.12005 -0.02548 0.01312 -3.13241 -3.12006 0.02549 -0.01311 3.13244 -3.12442 -0.09935 -0.02667 2.99840 3.12432 0.09925 0.02660 -2.99847 0.02386 -3.13731 -3.10159 0.02042 -0.02387 3.13730 3.10160 -0.02043 3.11706 -0.00486 -0.02060 3.14066 -3.11703 0.00490 0.02061 -3.14064 -0.08633 3.05947 -3.11762 0.02819 0.08637 -3.05944 3.11765 -0.02816 0.00004 0.00004 0.00010 0.00002 0.00010 0.00002 -0.00025 0.00005 -0.00003 0.00005 0.00005 -0.00003 0.00005 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00011 -0.00001 0.00011 -0.00001 -0.00003 0.00002 -0.00003 0.00002 0.00004 0.00004 0.00010 0.00000 0.00010 0.00000 0.00000 0.00000 -0.00012 -0.00012 0.00005 -0.00006 0.00001 0.00005 -0.00006 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00003 -0.00005 0.00001 0.00004 -0.00005 0.00001 0.00004 0.00000 0.00003 -0.00004 0.00000 0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00002 -0.00005 0.00002 0.00003 -0.00005 0.00002 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00002 -0.00004 -0.00002 -0.00003 0.00002 0.00003 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 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -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 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00005 0.00005 0.00010 0.00002 0.00010 0.00002 -0.00006 0.00002 -0.00003 0.00008 0.00002 -0.00003 0.00008 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00005 0.00005 0.00001 0.00006 0.00001 0.00006 0.00001 0.00001 0.00004 0.00004 0.00010 -0.00013 0.00002 0.00010 -0.00013 0.00002 0.00001 0.00007 -0.00009 0.00001 0.00007 -0.00009 -0.00007 0.00002 0.00004 -0.00007 0.00002 0.00004 -0.00011 0.00007 0.00003 -0.00011 0.00007 0.00003 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00008 0.00000 0.00005 -0.00008 0.00000 0.00005 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00004 0.00004 -0.00008 0.00019 0.00011 -0.00019 -0.00011 -0.00016 -0.00008 0.00008 0.00016 0.00018 0.00004 -0.00005 -0.00019 -0.00077 -0.00040 -0.00053 -0.00015 0.00016 0.00008 -0.00009 -0.00016 -0.00017 -0.00004 0.00005 0.00019 0.00077 0.00040 0.00053 0.00016 0.00004 0.00001 -0.00004 -0.00007 -0.00004 -0.00001 0.00004 0.00006 -0.00015 -0.00016 -0.00002 -0.00002 0.00016 0.00016 0.00002 0.00002 0.00032 0.00004 -0.00005 -0.00032 -0.00032 -0.00004 0.00005 0.00033 0.00006 -0.00004 0.00009 -0.00001 -0.00005 0.00004 -0.00008 0.00001 0.00004 0.00014 0.00004 0.00014 -0.00004 -0.00014 -0.00004 -0.00013 -0.00038 -0.00049 -0.00012 -0.00023 0.00039 0.00049 0.00013 0.00023 0.00018 0.00018 0.00015 0.00002 0.00015 0.00002 -0.00032 0.00010 -0.00003 0.00009 0.00009 -0.00003 0.00009 -0.00005 -0.00005 0.00000 -0.00004 0.00000 -0.00004 0.00019 -0.00001 0.00019 -0.00001 -0.00008 0.00006 -0.00008 0.00006 0.00008 0.00008 0.00032 -0.00002 0.00032 -0.00002 -0.00001 -0.00001 -0.00075 -0.00076 0.00016 -0.00015 0.00000 0.00016 -0.00015 0.00000 0.00006 0.00001 -0.00007 0.00005 0.00001 -0.00007 -0.00018 0.00001 0.00017 -0.00018 0.00001 0.00017 0.00015 0.00013 -0.00026 0.00015 0.00013 -0.00026 0.00000 -0.00003 0.00002 0.00000 -0.00003 0.00002 0.00007 -0.00016 0.00009 0.00007 -0.00016 0.00009 -0.00022 0.00014 0.00009 -0.00022 0.00014 0.00009 0.00001 0.00011 -0.00012 0.00001 0.00011 -0.00012 0.00008 0.00009 -0.00017 -0.00153 -0.00161 0.00152 0.00159 -0.00005 0.00003 -0.00026 -0.00018 -0.00002 0.00010 0.00018 0.00029 0.00103 0.00039 0.00082 0.00018 0.00004 -0.00004 0.00024 0.00016 0.00003 -0.00010 -0.00016 -0.00029 -0.00110 -0.00043 -0.00090 -0.00023 0.00013 -0.00007 0.00005 -0.00015 -0.00012 0.00008 -0.00005 0.00015 -0.00007 -0.00009 -0.00019 -0.00020 0.00005 0.00008 0.00018 0.00021 -0.00018 -0.00009 0.00046 0.00055 0.00020 0.00008 -0.00048 -0.00059 -0.00016 -0.00012 0.00004 0.00009 0.00016 0.00012 -0.00004 -0.00008 0.00016 0.00012 0.00018 0.00013 -0.00015 -0.00011 -0.00018 -0.00014 -0.00058 -0.00057 -0.00068 -0.00066 0.00058 0.00057 0.00070 0.00068 0.00023 0.00023 0.00025 0.00005 0.00025 0.00005 -0.00038 0.00012 -0.00007 0.00017 0.00012 -0.00007 0.00017 -0.00003 -0.00003 -0.00001 -0.00003 0.00000 -0.00003 0.00019 -0.00001 0.00019 -0.00001 -0.00010 0.00007 -0.00010 0.00007 0.00012 0.00012 0.00034 0.00003 0.00034 0.00003 -0.00001 -0.00001 -0.00072 -0.00072 0.00026 -0.00028 0.00002 0.00026 -0.00028 0.00002 0.00007 0.00008 -0.00016 0.00006 0.00009 -0.00015 -0.00025 0.00003 0.00022 -0.00025 0.00003 0.00022 0.00004 0.00019 -0.00023 0.00004 0.00019 -0.00023 0.00003 -0.00007 0.00003 0.00003 -0.00006 0.00003 0.00008 -0.00018 0.00010 0.00008 -0.00018 0.00010 -0.00030 0.00014 0.00014 -0.00030 0.00015 0.00014 0.00001 0.00013 -0.00014 0.00001 0.00013 -0.00014 0.00012 0.00013 -0.00025 -0.00134 -0.00149 0.00133 0.00148 -0.00021 -0.00005 -0.00017 -0.00002 0.00016 0.00014 0.00012 0.00011 0.00026 -0.00001 0.00030 0.00003 0.00019 0.00004 0.00015 0.00000 -0.00015 -0.00014 -0.00011 -0.00010 -0.00033 -0.00003 -0.00037 -0.00007 0.00016 -0.00007 0.00001 -0.00021 -0.00015 0.00007 -0.00001 0.00022 -0.00023 -0.00024 -0.00020 -0.00022 0.00021 0.00024 0.00020 0.00023 0.00013 -0.00004 0.00040 0.00023 -0.00012 0.00004 -0.00042 -0.00027 -0.00010 -0.00016 0.00013 0.00008 0.00010 0.00016 -0.00013 -0.00007 0.00020 0.00025 0.00022 0.00027 -0.00019 -0.00024 -0.00022 -0.00027 -0.00097 -0.00105 -0.00080 -0.00089 0.00097 0.00106 0.00083 0.00091 3.70643 3.70644 2.64212 1.87679 2.64212 1.87679 2.41467 2.71046 2.69900 2.76579 2.71045 2.69900 2.76578 2.66872 2.66873 2.64819 2.06843 2.64819 2.06843 2.60162 2.08074 2.60162 2.08074 2.66108 2.06617 2.66107 2.06617 2.67373 2.67374 2.81346 2.07659 2.81346 2.07658 2.06633 2.06633 1.93125 1.93129 2.05564 2.16428 2.06323 2.05563 2.16429 2.06323 2.14567 2.02823 2.10890 2.14569 2.02820 2.10891 2.10492 2.07502 2.10274 2.10491 2.07501 2.10275 2.24794 2.03282 2.00168 2.24796 2.03280 2.00168 2.10139 2.07111 2.11057 2.10138 2.07112 2.11058 2.08612 2.08301 2.11405 2.08612 2.08301 2.11405 2.09758 2.13770 2.04233 2.09757 2.13772 2.04232 2.07941 2.09810 2.10551 2.07941 2.09810 2.10550 2.12609 2.12609 2.03100 -0.23328 2.87878 0.23324 -2.87884 3.04787 -0.06287 -0.08465 3.08780 0.06622 -3.10951 -3.08391 0.02354 -0.45642 2.72941 2.69429 -0.40308 -3.04789 0.06287 0.08468 -3.08775 -0.06623 3.10947 3.08386 -0.02363 0.45619 -2.72962 -2.69446 0.40291 -3.09413 0.03145 0.01860 -3.13900 3.09415 -0.03145 -0.01860 3.13899 3.11982 -0.02572 0.01291 -3.13263 -3.11986 0.02572 -0.01291 3.13266 -3.12429 -0.09939 -0.02627 2.99863 3.12420 0.09929 0.02618 -2.99873 0.02376 -3.13747 -3.10146 0.02050 -0.02376 3.13745 3.10147 -0.02050 3.11726 -0.00461 -0.02039 3.14092 -3.11722 0.00466 0.02039 -3.14091 -0.08730 3.05842 -3.11842 0.02730 0.08734 -3.05838 3.11848 -0.02724 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000249 0.000037 0.004619 0.001197 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.893196e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 4 4 5 6 6 6 7 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 16 17 8 33 9 34 22 8 10 12 9 11 13 14 15 16 23 17 24 18 25 19 26 20 27 21 28 20 21 22 29 22 30 31 32 1.9612 1.9612 1.398 0.9931 1.398 0.9931 1.278 1.4342 1.4283 1.4635 1.4342 1.4283 1.4635 1.4122 1.4122 1.4014 1.0946 1.4014 1.0946 1.3766 1.1011 1.3766 1.1011 1.4082 1.0933 1.4082 1.0933 1.4148 1.4148 1.4886 1.0989 1.4886 1.0989 1.0935 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 8 9 8 8 10 9 9 11 3 3 6 4 4 7 6 6 16 7 7 17 6 6 18 7 7 19 8 8 20 9 9 21 1 1 10 2 2 11 12 12 22 13 13 22 14 14 16 15 15 17 5 5 18 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 33 34 10 12 12 11 13 13 6 14 14 7 15 15 16 23 23 17 24 24 18 25 25 19 26 26 20 27 27 21 28 28 10 20 20 11 21 21 22 29 29 22 30 30 16 31 31 17 32 32 18 19 19 110.6935 110.6957 117.7645 124.0206 118.213 117.7643 124.0209 118.2129 122.934 116.2043 120.8401 122.9354 116.2023 120.8407 120.6171 118.8882 120.4655 120.6168 118.8875 120.4666 128.7948 116.4609 114.7007 128.7962 116.4596 114.7006 120.399 118.6697 120.9249 120.3987 118.6699 120.9251 119.5217 119.3579 121.1201 119.5215 119.3579 121.1202 120.1994 122.4729 117.0093 120.1993 122.474 117.0083 119.1408 120.2048 120.6448 119.1409 120.2052 120.6442 121.8086 121.8089 116.382 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 33 33 34 34 10 10 12 12 8 8 12 12 8 8 10 10 11 11 13 13 9 9 13 13 9 9 11 11 3 3 6 6 4 4 7 7 6 6 23 23 7 7 24 24 6 6 25 25 7 7 26 26 8 8 27 27 9 9 28 28 1 1 10 10 2 2 11 11 12 12 29 29 13 13 30 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 9 9 8 8 8 8 10 10 10 10 12 12 12 12 9 9 9 9 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 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 14 7 15 3 14 3 14 16 23 16 23 18 25 18 25 4 15 4 15 17 24 17 24 19 26 19 26 20 27 20 27 21 28 21 28 1 20 1 20 2 21 2 21 22 29 22 29 22 30 22 30 16 31 16 31 17 32 17 32 14 31 14 31 15 32 15 32 5 19 5 19 5 18 5 -13.2889 165.0279 13.2877 -165.0301 174.642 -3.599 -4.84 176.9189 3.7853 -178.1699 -176.7019 1.343 -26.1658 156.3837 154.3543 -23.0962 -174.6421 3.5999 4.8431 -176.9148 -3.7861 178.1678 176.6981 -1.3481 26.1568 -156.3941 -154.3601 23.089 -177.2899 1.8059 1.0647 -179.8394 177.2905 -1.806 -1.0651 179.8384 178.7654 -1.46 0.7514 -179.4739 -178.7665 1.4602 -0.7513 179.4755 -179.0161 -5.6922 -1.5284 171.7956 179.0105 5.6869 1.5241 -171.7995 1.3672 -179.7545 -177.708 1.1703 -1.3675 179.7538 177.7084 -1.1703 178.5945 -0.2786 -1.1805 179.9464 -178.5928 0.2808 1.1808 -179.9456 -4.9466 175.2948 -178.6263 1.615 4.9486 -175.2927 178.6282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 411.9880999999998 AuxInfo=1/0/N:12,13,20,21,18,19,14,15,10,11,6,7,16,17,22,8,9,1,2,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:34BrBrOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s3s6;s4s7;s6;s7;s6;s7;s8;s9;s1s10;s2s11;s12;s13;s14s16;s15s17;s5s18s19;s10;s11;s12;s13;s14;s15;s18;s19;s20;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.265914 0.000000 6.031699 11.423312 0.000000 11.423354 6.031684 6.596930 0.000000 7.854247 7.854241 5.124563 5.124613 0.000000 4.182884 11.133107 2.453662 7.432757 4.286187 0.000000 11.133032 4.182901 7.432650 2.453662 4.286177 7.461747 0.000000 4.670458 11.767651 1.366392 7.471011 5.183421 1.410750 7.937927 0.000000 11.767604 4.670460 7.470934 1.366381 5.183417 7.937957 1.410739 8.177806 0.000000 2.857599 11.890338 3.699833 8.677034 5.133087 1.410236 8.465553 2.414615 9.066084 0.000000 11.890280 2.857597 8.676952 3.699836 5.133085 8.465577 1.410254 9.066080 2.414614 9.337894 0.000000 5.321889 9.900807 2.987363 6.415410 2.823330 1.464394 6.213077 2.532791 6.809679 2.474115 7.193476 0.000000 9.900724 5.321891 6.415296 2.987395 2.823335 6.213059 1.464382 6.809634 2.532783 7.193435 2.474117 4.885958 0.000000 4.162579 13.013430 2.328258 8.701729 6.562359 2.467869 9.252271 1.411286 9.441224 2.814769 10.364847 3.827031 8.167733 0.000000 13.013430 4.162568 8.701700 2.328240 6.562373 9.252353 2.467880 9.441275 1.411307 10.364903 2.814769 8.167823 3.827040 10.656334 0.000000 1.905119 13.099735 4.127452 9.731987 6.493906 2.427250 9.682406 2.765352 10.194903 1.390546 10.577419 3.754230 8.463044 2.411399 11.458078 0.000000 13.099703 1.905119 9.731925 4.127438 6.493890 9.682455 2.427257 10.194924 2.765353 10.577446 1.390530 8.463104 3.754219 11.458049 2.411400 11.774441 0.000000 6.446187 8.802609 3.071270 5.103848 2.367297 2.483649 4.996252 3.114882 5.504569 3.630412 6.058021 1.343139 3.756362 4.481923 6.850449 4.823123 7.274574 0.000000 8.802538 6.446259 5.103713 3.071338 2.367301 4.996233 2.483670 5.504514 3.114906 6.057985 3.630463 3.756367 1.343144 6.850350 4.481982 7.274517 4.823176 2.518697 0.000000 2.864092 13.631693 3.609591 9.755283 7.120614 2.834785 10.046836 2.413625 10.375170 2.440702 11.055285 4.298505 8.905603 1.387253 11.601847 1.405819 12.189156 5.182347 7.629928 0.000000 13.631699 2.864091 9.755250 3.609567 7.120618 10.046921 2.834800 10.375225 2.413634 11.055348 2.440705 8.905695 4.298509 11.601851 1.387242 12.189192 1.405834 7.630022 5.182414 12.450665 0.000000 7.644990 7.645030 4.377680 4.377763 1.217981 3.839863 3.839869 4.557921 4.557943 4.854831 4.854854 2.457802 2.457801 5.944459 5.944511 6.145606 6.145630 1.484795 1.484796 6.619573 6.619622 0.000000 2.971124 11.618876 4.606674 8.920008 4.921400 2.166543 8.407537 3.408922 9.162239 1.093934 9.153280 2.670364 7.095265 3.908672 10.465401 2.162998 10.431387 3.852495 6.092416 3.431802 11.040544 4.833775 0.000000 11.618762 2.971143 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 Br 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1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.21267 0.79188 1.18438 1.14266 1.34572 0.37496 0.34573 0.52212 0.01943 0.01447 0.02284 1.21267 0.79188 1.18398 1.14235 1.34643 0.37472 0.34545 0.52263 0.01938 0.01446 0.02290 1.13225 0.85948 0.94581 0.89061 1.09011 1.16647 1.21976 0.28649 0.37848 0.43060 1.13225 0.85948 0.94581 0.89060 1.09079 1.16624 1.21930 0.28733 0.37829 0.42995 1.13244 0.85924 0.97326 0.83977 1.34007 0.97954 1.08621 0.45132 0.34488 0.18765 1.17424 0.81392 0.74900 0.39295 0.90312 0.88032 0.86381 -0.04327 -0.03504 0.01538 1.17424 0.81392 0.74900 0.39294 0.90292 0.88038 0.86396 -0.04212 -0.03519 0.01436 1.17441 0.81386 0.77406 0.33175 0.87459 0.80717 0.86911 0.05302 0.07103 0.12057 1.17441 0.81386 0.77406 0.33176 0.87389 0.80708 0.86990 0.05364 0.07097 0.12002 1.17435 0.81396 0.75255 0.53871 0.88195 0.88175 0.86518 0.00838 0.16273 0.20737 1.17435 0.81396 0.75255 0.53871 0.88142 0.88179 0.86566 0.00893 0.16257 0.20698 1.17442 0.81388 0.75771 0.56532 0.92814 0.71809 0.95417 0.02033 0.20838 0.13027 1.17442 0.81388 0.75771 0.56531 0.92824 0.71813 0.95402 0.02040 0.20836 0.13018 1.17432 0.81406 0.75180 0.52940 0.88175 0.89345 0.86577 0.06486 0.15930 0.21011 1.17432 0.81406 0.75180 0.52940 0.88136 0.89350 0.86611 0.06536 0.15917 0.20974 1.17441 0.81402 0.74103 0.67665 0.86047 0.82371 0.89037 0.05236 0.07149 0.16136 1.17441 0.81402 0.74103 0.67666 0.85997 0.82363 0.89095 0.05294 0.07133 0.16094 1.17436 0.81393 0.75284 0.53927 0.92207 0.78611 0.92876 0.02152 0.27919 0.15942 1.17436 0.81393 0.75284 0.53928 0.92215 0.78617 0.92863 0.02119 0.27916 0.15977 1.17438 0.81405 0.75742 0.51131 0.92523 0.85714 0.83925 0.15775 0.00469 0.10811 1.17438 0.81405 0.75742 0.51131 0.92455 0.85721 0.83985 0.15770 0.00461 0.10824 1.17451 0.81385 0.79013 0.31793 0.94433 0.70345 0.87527 0.06122 0.15942 0.01123 0.51226 0.22329 0.51226 0.22329 0.50602 0.21594 0.50602 0.21595 0.51057 0.22308 0.51057 0.22308 0.51755 0.21692 0.51755 0.21696 0.51263 0.23194 0.51263 0.23195 0.47426 0.15666 0.47426 0.15666 0.0038 1.5259 1.5854 2.2004 -155.6983 -150.1288 -150.5386 0.0058 0.0102 2.5074 -3.5764 1.9931 1.5833 0.0058 0.0102 2.5074 0.6323 127.0336 47.3304 0.0720 104.2063 80.0997 -0.2561 35.6901 -5.4257 -0.1454 -21668.6775 -1811.4442 -976.7421 -3.6780 28.0911 -4.7519 -240.9024 24.9926 -221.8252 -4006.8864 -3560.2812 -459.0367 38.5144 9.2355 -2.0324 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 0 411.9880999999998 AuxInfo=1/0/N:12,13,20,21,18,19,14,15,10,11,6,7,16,17,22,8,9,1,2,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:34BrBrOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s3s6;s4s7;s6;s7;s6;s7;s8;s9;s1s10;s2s11;s12;s13;s14s16;s15s17;s5s18s19;s10;s11;s12;s13;s14;s15;s18;s19;s20;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.080282 0.000000 6.166940 11.684030 0.000000 11.683998 6.166929 6.530720 0.000000 7.794251 7.794189 5.321127 5.321261 0.000000 4.265913 11.553302 2.488325 7.491051 4.315487 0.000000 11.553293 4.265917 7.491024 2.488337 4.315490 7.644463 0.000000 4.773183 12.184155 1.398019 7.508492 5.311938 1.434247 8.109335 0.000000 12.184101 4.773177 7.508489 1.398017 5.311984 8.109330 1.434244 8.333380 0.000000 2.918707 12.453906 3.755613 8.808158 5.079706 1.428282 8.737533 2.450633 9.327711 0.000000 12.453915 2.918708 8.808149 3.755621 5.079668 8.737539 1.428287 9.327737 2.450631 9.720046 0.000000 5.387082 10.186960 3.015071 6.439281 2.858270 1.463502 6.327387 2.558842 6.917858 2.481573 7.371627 0.000000 10.186975 5.387086 6.439202 3.015105 2.858275 6.327380 1.463501 6.917837 2.558841 7.371631 2.481575 4.957045 0.000000 4.244398 13.528918 2.385900 8.783762 6.662925 2.475524 9.475108 1.412244 9.653089 2.825109 10.693132 3.839512 8.305666 0.000000 13.528831 4.244397 8.783785 2.385874 6.662962 9.475094 2.475530 9.653096 1.412245 10.693085 2.825117 8.305677 3.839516 10.942470 0.000000 1.961238 13.758505 4.206660 9.899861 6.467995 2.458167 10.002516 2.812020 10.506511 1.401365 11.022533 3.775425 8.672550 2.434183 11.852830 0.000000 13.758473 1.961239 9.899875 4.206649 6.467963 10.002510 2.458168 10.506539 2.812011 11.022508 1.401367 8.672539 3.775425 11.852876 2.434182 12.297487 0.000000 6.662426 9.085324 3.047537 5.080489 2.419674 2.561533 5.089494 3.172067 5.580910 3.765273 6.226581 1.376619 3.799604 4.557783 6.961267 4.973550 7.473314 0.000000 9.085318 6.662459 5.080426 3.047557 2.419679 5.089484 2.561548 5.580893 3.172069 6.226574 3.765301 3.799606 1.376620 6.961257 4.557788 7.473313 4.973570 2.530120 0.000000 2.927269 14.268097 3.689429 9.902657 7.165189 2.860235 10.345745 2.447504 10.665459 2.452537 11.476452 4.321866 9.098347 1.408236 11.978475 1.414813 12.689578 5.309402 7.804338 0.000000 14.268018 2.927273 9.902684 3.689402 7.165187 10.345727 2.860237 10.665476 2.447496 11.476402 2.452544 9.098340 4.321865 11.978497 1.408230 12.689541 1.414817 7.804337 5.309411 12.931360 0.000000 7.773798 7.773783 4.433297 4.433383 1.277992 3.891915 3.891922 4.637592 4.637617 4.921556 4.921548 2.484503 2.484502 6.028496 6.028515 6.235567 6.235557 1.488638 1.488639 6.718373 6.718372 0.000000 3.020779 12.190003 4.653830 9.058614 4.785271 2.179137 8.686149 3.442703 9.429957 1.094582 9.544361 2.669708 7.278269 3.919690 10.796572 2.171952 10.883540 3.989955 6.270561 3.444626 11.465675 4.881128 0.000000 12.190049 3.020799 9.058585 4.653839 4.785183 8.686156 2.179135 9.429983 3.442699 9.544376 1.094584 7.278251 2.669700 10.796630 3.919700 10.883591 2.171967 6.270560 3.989982 11.465748 3.444643 4.881100 9.248605 0.000000 5.394654 10.093101 4.047421 6.920720 2.442992 2.188677 6.455872 3.482940 7.234879 2.680827 7.354600 1.101087 5.013222 4.649622 8.626793 4.074307 8.714384 2.091482 4.072259 4.894966 9.293016 2.601516 2.426730 7.107539 0.000000 10.093154 5.394606 6.920606 4.047489 2.442991 6.455869 2.188659 7.234847 3.482950 7.354626 2.680781 5.013218 1.101085 8.626774 4.649630 8.714417 4.074272 4.072252 2.091479 9.293031 4.894953 2.601510 7.107594 2.426640 4.825453 0.000000 5.108607 14.065652 2.571325 8.999278 7.460744 3.455300 9.949821 2.161331 9.978817 3.918014 11.227160 4.716064 8.871012 1.093331 11.216721 3.434167 12.322554 5.242017 7.502875 2.181976 12.330105 6.718265 5.012557 11.421694 5.600222 9.290714 0.000000 14.065530 5.108607 8.999305 2.571288 7.460799 9.949796 3.455305 9.978811 2.161335 11.227095 3.918022 8.871025 4.716067 11.216697 1.093332 12.322479 3.434168 7.502883 5.242012 12.330051 2.181972 6.718288 11.421620 5.012567 9.290744 5.600241 11.388580 0.000000 7.035963 9.213780 2.572345 4.684232 3.368427 2.893234 5.129303 3.031930 5.361712 4.215410 6.370212 2.174152 4.044666 4.357439 6.683204 5.233047 7.499532 1.098864 2.672972 5.304433 7.647376 2.215694 4.647314 6.580373 3.095937 4.572570 4.861507 7.096391 0.000000 9.213723 7.036069 4.684199 2.572265 3.368423 5.129270 2.893276 5.361691 3.031916 6.370165 4.215495 4.044652 2.174164 6.683187 4.357439 7.499494 5.233119 2.672954 1.098864 7.647354 5.304469 2.215684 6.580321 4.647417 4.572562 3.095945 7.096390 4.861473 2.346621 0.000000 3.032709 15.316922 4.559227 10.881290 8.256370 3.953636 11.397168 3.438562 11.678392 3.442708 12.535601 5.414903 10.169347 2.174431 12.972586 2.185049 13.732774 6.385169 8.865037 1.093457 13.945765 7.804650 4.347328 12.535628 5.967841 10.379915 2.520309 13.288318 6.324307 8.664440 0.000000 15.316817 3.032704 10.881332 4.559200 8.256365 11.397144 3.953637 11.678411 3.438558 12.535536 3.442710 10.169334 5.414900 12.972610 2.174429 13.732723 2.185047 8.865032 6.385177 13.945759 1.093457 7.804647 12.535533 4.347340 10.379894 5.967825 13.288381 2.520311 8.664457 6.324341 14.947279 0.000000 6.617987 10.871399 0.993130 5.762137 4.508889 2.555343 6.651244 1.980406 6.710441 3.951542 7.972613 2.577158 5.576198 3.220599 8.021902 4.679982 9.086506 2.354236 4.245351 4.408509 9.122744 3.611767 4.684111 8.219660 3.563830 6.041842 3.531219 8.285469 1.978560 3.935731 5.358372 10.121573 0.000000 10.871399 6.618029 5.762028 0.993129 4.509090 6.651264 2.555401 6.710387 1.980429 7.972642 3.951602 5.576291 2.577246 8.021814 3.220602 9.086495 4.680020 4.245418 2.354267 9.122684 4.408522 3.611892 8.219741 4.684170 6.041997 3.563973 8.285346 3.531197 3.935733 1.978397 10.121490 5.358381 4.932885 0.000000 0.4796620 0.0365883 0.0344632 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= 233 233 233 233 233 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 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= 11935 NPrTT= 60499 LenC2= 9506 LenP2D= 29904. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 246 RedAO= T EigKep= 6.44D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 231 231 231 231 231 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -905.918220578136 -905.944403792120 -0.026183213984 -906.146032612629 -0.201628820509 -906.154675179677 -0.008642567048 -906.244570674677 -0.089895495000 -906.247573482440 -0.003002807763 -906.248315085311 -0.000741602871 -906.248442165901 -0.000127080590 -906.248453096271 -0.000010930370 -906.248453873672 -0.000000777401 -906.248453969683 -0.000000096011 -906.248453982918 -0.000000013235 -906.248453983388 -0.000000000470 -906.248453983442 -0.000000000054 -906.248453983445 -0.000000000003 -906.248453983 15 8.852185299317e+02 -5.017627743377e+03 1.768177095623e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255377. IVT= 203118 IEndB= 203118 NGot= 939524096 MDV= 477803208 LenX= 477803208 LenY= 477742251 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.47871305e-03 6.00330413e-01 6.23754171e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 8 8 8 6 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 0.014206490 -0.015856708 -0.005009855 -0.014220704 -0.015867712 -0.004936834 -0.021660896 0.020845514 0.003461087 0.021662511 0.020858376 0.003361090 -0.000206666 -0.004209411 -0.080015857 -0.001754675 -0.004003566 -0.004199080 0.001729042 -0.004018284 -0.004217378 0.009549643 -0.000678993 0.008856356 -0.009517100 -0.000684965 0.008912842 0.000675173 -0.003774725 -0.008274679 -0.000703406 -0.003771913 -0.008268974 0.026758844 -0.002356253 -0.009089662 -0.026796253 -0.002378588 -0.008952089 -0.004632289 0.003467752 -0.000076725 0.004644464 0.003475194 -0.000110410 -0.001857398 0.002662350 0.001755285 0.001857404 0.002667086 0.001752879 -0.023236741 0.008161238 0.005737786 0.023251336 0.008180549 0.005608757 0.012116160 -0.003798864 0.004419155 -0.012091021 -0.003808839 0.004479787 0.000170493 0.003299344 0.066321414 0.000146896 -0.000313205 -0.000132152 -0.000149267 -0.000313293 -0.000131835 -0.006140046 -0.001756067 0.002020232 0.006151649 -0.001749548 0.001993206 -0.000183935 0.001487355 0.000641696 0.000184339 0.001487856 0.000640787 0.001214562 -0.002056420 0.006341453 -0.001174135 -0.002060170 0.006353644 0.000649096 -0.000493075 -0.000159842 -0.000647926 -0.000492679 -0.000156222 0.003590753 -0.001077166 0.000531741 -0.003586399 -0.001072166 0.000542398 0.080015857 0.013194644 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -906.266165651378 -906.266429177304 -0.000263525926 -906.266411421684 0.000017755621 -906.266431698202 -0.000020276518 -906.266432116771 -0.000000418569 -906.266432328727 -0.000000211956 -906.266432344464 -0.000000015737 -906.266432344611 -0.000000000147 -906.266432344749 -0.000000000138 -906.266432344753 -0.000000000004 -906.266432345 10 8.841787739917e+02 -4.974641925281e+03 1.747280231440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255377. IVT= 203118 IEndB= 203118 NGot= 939524096 MDV= 477803208 LenX= 477803208 LenY= 477742251 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= 30381 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 V -18.817313 -18.817310 -18.756809 -9.999592 -9.999588 -9.998229 -9.976047 -9.976044 -9.953341 -9.953336 -9.950294 -9.950288 -9.943068 -9.943066 -9.942058 -9.942055 -9.936084 -9.936074 -9.934105 -9.934103 -0.998579 -0.998567 -0.949342 -0.820111 -0.820005 -0.771127 -0.769636 -0.752196 -0.747899 -0.713801 -0.700822 -0.686063 -0.682944 -0.635720 -0.603242 -0.579594 -0.575649 -0.567977 -0.551331 -0.526963 -0.495395 -0.491275 -0.483583 -0.457822 -0.453219 -0.450699 -0.433303 -0.426228 -0.417552 -0.414545 -0.398686 -0.396033 -0.389540 -0.388813 -0.370613 -0.367945 -0.362636 -0.361559 -0.353087 -0.346459 -0.346040 -0.338568 -0.338296 -0.317961 -0.317331 -0.304829 -0.292292 -0.269082 -0.268638 -0.264496 -0.264448 -0.241908 -0.241602 -0.216862 -0.216100 -0.213447 -0.139402 -0.093931 -0.062646 -0.060548 -0.056761 -0.056457 -0.046452 -0.021456 0.003323 0.029828 0.037628 0.038060 0.040516 0.046708 0.047920 0.052926 0.053154 0.079561 0.081712 0.083421 0.096523 0.102120 0.112586 0.117366 0.131301 0.132037 0.140561 0.144369 0.151928 0.156609 0.166126 0.169734 0.176697 0.193495 0.195731 0.199378 0.205508 0.206195 0.221570 0.225483 0.236529 0.249989 0.251881 0.257955 0.261957 0.272950 0.278244 0.282523 0.287193 0.302786 0.305841 0.318748 0.322376 0.323234 0.333036 0.334907 0.339558 0.343028 0.347243 0.352447 0.354429 0.357421 0.364389 0.364535 0.366199 0.377134 0.377217 0.378266 0.386109 0.392076 0.395208 0.397503 0.402714 0.402750 0.409067 0.412771 0.426201 0.437311 0.438927 0.447346 0.454134 0.454525 0.463237 0.474350 0.481933 0.482397 0.487513 0.488783 0.501946 0.510252 0.511000 0.522613 0.533455 0.550950 0.555029 0.569898 0.586670 0.604569 0.612468 0.612692 0.613594 0.648746 0.688706 0.691463 0.705218 0.713902 0.717961 0.728747 0.743885 0.753986 0.758951 0.777329 0.798431 0.806803 0.845880 0.858316 0.883750 0.899470 0.903140 0.919878 0.925203 0.932527 0.933309 0.963443 0.970331 0.974228 1.002078 1.004702 1.019963 1.023261 1.051500 1.058799 1.076265 1.105085 1.140376 1.149722 1.151487 1.242288 1.264309 1.273729 1.318743 1.340874 1.377054 1.392463 1.444474 1.653993 1.685022 1.690384 7.516811 7.638565 22.229735 22.326439 22.424519 22.464834 22.480477 22.525298 22.542071 22.560251 22.583112 22.619208 22.637601 22.661940 22.666240 22.713448 22.739677 22.747494 22.750603 41.494960 41.496916 41.537142 29.116451 29.116453 29.117581 15.955906 15.956276 15.956393 15.956833 15.957078 15.953704 15.954222 15.953564 15.954262 15.955001 15.955204 15.953785 15.953901 15.953063 15.954123 15.954021 15.954312 2.571251 2.571559 2.589091 1.443990 1.448002 1.249199 1.143822 1.291457 1.322977 1.655610 1.608195 1.568303 1.605916 1.615891 1.595187 1.439093 1.483559 1.709483 1.589728 1.557492 1.506436 1.302721 1.237186 1.407648 1.335365 1.479035 1.353284 1.398449 1.289946 1.288040 1.426008 1.387835 1.372550 1.391114 1.327804 1.270357 1.665201 1.664836 1.500945 1.436392 1.770018 1.427810 1.422394 1.773622 1.785573 1.157540 1.387486 1.080499 1.094360 0.756025 0.758053 1.177618 1.429180 2.243156 1.544808 1.598157 1.600110 1.471411 1.479841 1.530468 1.466474 1.455468 1.660157 1.557256 1.635951 1.683808 0.321631 0.336645 1.413809 0.332594 0.604005 0.437655 0.371045 1.483238 1.358739 1.719546 1.505875 1.683661 1.341065 1.493686 1.617962 1.549517 1.331492 1.599113 1.318016 1.143411 2.075444 1.629776 1.307386 1.458737 1.054276 1.666266 1.162353 1.455377 1.303321 1.650352 1.281102 1.310644 1.704279 1.424145 1.325832 1.283145 1.300205 1.097082 1.412677 1.729474 1.461389 1.480376 1.579684 1.451955 1.407186 1.936942 1.712486 1.483120 1.656967 1.839216 1.891772 1.639156 1.755256 1.816293 1.378934 1.909793 2.318642 1.862490 2.265204 1.689839 1.942636 2.086719 1.600795 1.717754 1.926162 1.686096 1.655448 1.697090 1.794685 1.328713 1.483154 1.451288 1.607748 1.609030 1.931818 1.595014 2.252465 2.117662 2.322328 1.914109 1.871330 2.302729 2.173498 2.714280 2.374296 2.466418 2.934564 2.663284 2.650367 1.971685 3.230415 2.338236 2.068842 2.001726 2.436051 2.445933 2.507725 2.195840 2.452483 2.346890 2.647920 2.234125 2.403582 2.571157 2.611628 2.950059 2.671294 2.710082 2.683716 2.841315 2.608237 2.969104 2.950276 2.874655 2.936011 2.874970 3.002842 3.075000 2.715713 2.773075 2.822975 2.953590 2.991675 2.981472 3.029566 2.575422 2.567137 2.824526 2.678134 2.702448 2.776998 2.770779 2.835906 2.877491 2.918838 5.153281 5.079131 5.084187 3.375496 3.401971 57.405642 57.406773 57.410582 57.403994 57.406247 57.402075 57.404336 57.404057 57.397062 57.397792 57.394786 57.396573 57.393343 57.388483 57.399256 57.380304 57.382019 105.846054 105.845740 105.844945 8.841787739917D+02 PT2739.400S Tue Dec 5 05:29:21 2017 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 Br O O O C 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 0.023145 0.023144 -0.400057 -0.400048 -0.194383 0.285570 0.285590 0.110428 0.110412 -0.286925 -0.286918 -0.270698 -0.270653 -0.344828 -0.344826 -0.265874 -0.265879 -0.377463 -0.377468 -0.149326 -0.149324 0.148673 0.264456 0.264455 0.278039 0.278030 0.266342 0.266344 0.265532 0.265494 0.255429 0.255429 0.369080 0.369080 0.00000 -9.99823 -9.97605 -9.97604 -9.95334 -9.95334 -9.95029 -9.95029 -9.94307 -9.94307 -9.94206 -9.94206 -9.93608 -9.93607 -9.93411 -9.93410 -0.99858 -0.99857 -0.94934 -0.82011 -0.82001 -0.77113 -0.76964 -0.75220 -0.74790 -0.71380 -0.70082 -0.68606 -0.68294 -0.63572 -0.60324 -0.57959 -0.57565 -0.56798 -0.55133 -0.52696 -0.49540 -0.49128 -0.48358 -0.45782 -0.45322 -0.45070 -0.43330 -0.42623 -0.41755 -0.41455 -0.39869 -0.39603 -0.38954 -0.38881 -0.37061 -0.36794 -0.36264 -0.36156 -0.35309 -0.34646 -0.34604 -0.33857 -0.33830 -0.31796 -0.31733 -0.30483 -0.29229 -0.26908 -0.26864 -0.26450 -0.26445 -0.24191 -0.24160 -0.21686 -0.21610 -0.21345 -0.13940 -0.09393 -0.06265 -0.06055 -0.05676 -0.05646 -0.04645 -0.02146 0.00332 0.02983 0.03763 0.03806 0.04052 0.04671 0.04792 0.05293 0.05315 0.07956 0.08171 0.08342 0.09652 0.10212 0.11259 0.11737 0.13130 0.13204 0.14056 0.14437 0.15193 0.15661 0.16613 0.16973 0.17670 0.19349 0.19573 0.19938 0.20551 0.20619 0.22157 0.22548 0.23653 0.24999 0.25188 0.25795 0.26196 0.27295 0.27824 0.28252 0.28719 0.30279 0.30584 0.31875 0.32238 0.32323 0.33304 0.33491 0.33956 0.34303 0.34724 0.35245 0.35443 0.35742 0.36439 0.36454 0.36620 0.37713 0.37722 0.37827 0.38611 0.39208 0.39521 0.39750 0.40271 0.40275 0.40907 0.41277 0.42620 0.43731 0.43893 0.44735 0.45413 0.45452 0.46324 0.47435 0.48193 0.48240 0.48751 0.48878 0.50195 0.51025 0.51100 0.52261 0.53345 0.55095 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121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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|V 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0.09186 1.17442 0.81407 0.75864 0.52574 0.94040 0.83077 0.83293 0.14580 0.04457 0.09210 1.17459 0.81388 0.78749 0.34833 0.93323 0.71021 0.84031 0.06301 0.15203 0.02234 0.51093 0.22581 0.51093 0.22581 0.50616 0.21977 0.50616 0.21977 0.50910 0.22759 0.50910 0.22759 0.51385 0.24591 0.51385 0.24595 0.51144 0.23085 0.51144 0.23085 0.47618 0.15791 0.47618 0.15791 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 Br O O O C 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 0.017914 0.017913 -0.408046 -0.408050 -0.249129 0.330987 0.331019 0.110840 0.110829 -0.291164 -0.291170 -0.253907 -0.253900 -0.334758 -0.334748 -0.253053 -0.253051 -0.376621 -0.376589 -0.159431 -0.159428 0.154585 0.263261 0.263259 0.274067 0.274066 0.263309 0.263309 0.240240 0.240199 0.257717 0.257717 0.365908 0.365905 0.00000 1.60943354e-03 7.77274184e-01 7.67221880e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0041 1.9756 1.9501 2.7760 -148.6544 -149.8220 -152.6245 0.0031 -0.0122 0.9998 1.7126 0.5450 -2.2575 0.0031 -0.0122 0.9998 0.8185 102.6731 73.2394 0.1096 101.5598 104.9523 -0.3233 31.0344 8.0807 -0.1404 -23184.2577 -1443.4026 -1012.2338 -3.8569 28.9909 -5.5032 -385.9750 27.6906 -385.9496 -4210.5439 -3926.8450 -399.8544 45.5178 9.9425 -2.6288 0 -906.2664323 6.397E-9 6.935E-5 1.2732498,0.4051573,-1.6784071,0.0022733,-0.0090948,0.7433266 C01 [X(C17H12Br2O3)] 0.0016094 0.7772742 0.7672219 @ 0.000037843 -0.000020646 -0.000006815 -0.000037912 -0.000020636 -0.000006966 -0.000060509 0.000095199 0.000137452 0.000062152 0.000095371 0.000136825 0.000000754 0.000097356 0.000229642 0.000132479 -0.000060900 -0.000010885 -0.000131501 -0.000060030 -0.000010201 0.000007701 -0.000009476 -0.000009918 -0.000008983 -0.000010850 -0.000010133 -0.000026571 -0.000033065 -0.000048767 0.000026500 -0.000033378 -0.000049234 0.000070925 -0.000057098 -0.000053738 -0.000071843 -0.000057929 -0.000052351 0.000002407 -0.000058022 -0.000045039 -0.000001795 -0.000057373 -0.000045063 -0.000070331 0.000025458 0.000002775 0.000070288 0.000025334 0.000002796 -0.000035981 0.000065890 0.000135310 0.000036642 0.000066096 0.000135318 0.000006416 0.000056579 0.000049686 -0.000006388 0.000056064 0.000049451 -0.000001582 -0.000154904 -0.000408261 -0.000006904 0.000020935 -0.000001024 0.000006844 0.000020911 -0.000001101 -0.000033420 0.000019702 -0.000000439 0.000033518 0.000019906 -0.000000896 0.000002755 0.000014324 0.000015396 -0.000002816 0.000014281 0.000015334 0.000005661 0.000009462 -0.000001018 -0.000005688 0.000010215 -0.000001349 0.000002750 -0.000012530 -0.000014485 -0.000002739 -0.000012586 -0.000014571 0.000025035 -0.000026626 -0.000059111 -0.000025707 -0.000027035 -0.000058619 411.9880999999998 AuxInfo=1/0/N:12,13,20,21,18,19,14,15,10,11,6,7,16,17,22,8,9,1,2,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:34BrBrOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s3s6;s4s7;s6;s7;s6;s7;s8;s9;s1s10;s2s11;s12;s13;s14s16;s15s17;s5s18s19;s10;s11;s12;s13;s14;s15;s18;s19;s20;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000220993 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C17H12Br2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 411.9880999999998 0 1 AuxInfo=1/0/N:12,13,20,21,18,19,14,15,10,11,6,7,16,17,22,8,9,1,2,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:34BrBrOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s3s6;s4s7;s6;s7;s6;s7;s8;s9;s1s10;s2s11;s12;s13;s14s16;s15s17;s5s18s19;s10;s11;s12;s13;s14;s15;s18;s19;s20;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25303.inp" -scrdir="/scratch/" chk=000220993-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 000220993 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 79 16 16 16 12 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 78.9183361 15.9949146 15.9949146 15.9949146 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 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 3 0 0 0 0 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| 0.000382 0.000074 0.019979 0.008822 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.903961e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1436.9164340392 246 566 246 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 0 411.9880999999998 AuxInfo=1/0/N:12,13,20,21,18,19,14,15,10,11,6,7,16,17,22,8,9,1,2,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:34BrBrOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s3s6;s4s7;s6;s7;s6;s7;s8;s9;s1s10;s2s11;s12;s13;s14s16;s15s17;s5s18s19;s10;s11;s12;s13;s14;s15;s18;s19;s20;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.080282 0.000000 6.166940 11.684030 0.000000 11.683998 6.166929 6.530720 0.000000 7.794252 7.794188 5.321127 5.321261 0.000000 4.265913 11.553302 2.488325 7.491051 4.315487 0.000000 11.553293 4.265917 7.491024 2.488338 4.315489 7.644463 0.000000 4.773184 12.184155 1.398019 7.508492 5.311939 1.434247 8.109335 0.000000 12.184101 4.773177 7.508489 1.398017 5.311984 8.109330 1.434244 8.333381 0.000000 2.918706 12.453906 3.755613 8.808158 5.079707 1.428283 8.737533 2.450634 9.327712 0.000000 12.453915 2.918708 8.808148 3.755621 5.079668 8.737538 1.428287 9.327737 2.450632 9.720046 0.000000 5.387083 10.186960 3.015071 6.439281 2.858270 1.463502 6.327387 2.558842 6.917858 2.481574 7.371627 0.000000 10.186975 5.387086 6.439202 3.015105 2.858275 6.327380 1.463501 6.917837 2.558842 7.371631 2.481575 4.957045 0.000000 4.244399 13.528918 2.385900 8.783761 6.662926 2.475525 9.475108 1.412243 9.653089 2.825109 10.693132 3.839512 8.305666 0.000000 13.528831 4.244398 8.783784 2.385874 6.662962 9.475094 2.475530 9.653096 1.412245 10.693086 2.825117 8.305677 3.839516 10.942470 0.000000 1.961238 13.758505 4.206660 9.899861 6.467996 2.458167 10.002516 2.812020 10.506511 1.401365 11.022533 3.775425 8.672550 2.434182 11.852829 0.000000 13.758474 1.961239 9.899875 4.206649 6.467963 10.002511 2.458168 10.506539 2.812012 11.022509 1.401367 8.672539 3.775425 11.852876 2.434182 12.297487 0.000000 6.662427 9.085323 3.047537 5.080488 2.419674 2.561533 5.089493 3.172067 5.580910 3.765274 6.226581 1.376619 3.799603 4.557784 6.961267 4.973551 7.473314 0.000000 9.085319 6.662458 5.080426 3.047557 2.419679 5.089484 2.561548 5.580893 3.172069 6.226574 3.765301 3.799606 1.376619 6.961257 4.557788 7.473313 4.973571 2.530119 0.000000 2.927268 14.268098 3.689430 9.902658 7.165190 2.860236 10.345745 2.447505 10.665460 2.452537 11.476452 4.321867 9.098347 1.408237 11.978475 1.414813 12.689579 5.309403 7.804338 0.000000 14.268018 2.927274 9.902683 3.689402 7.165187 10.345727 2.860237 10.665476 2.447495 11.476402 2.452544 9.098340 4.321865 11.978497 1.408230 12.689541 1.414817 7.804337 5.309411 12.931360 0.000000 7.773799 7.773783 4.433297 4.433383 1.277992 3.891915 3.891921 4.637592 4.637617 4.921557 4.921548 2.484503 2.484502 6.028496 6.028514 6.235567 6.235558 1.488638 1.488639 6.718374 6.718372 0.000000 3.020779 12.190003 4.653831 9.058614 4.785272 2.179137 8.686149 3.442704 9.429958 1.094582 9.544362 2.669708 7.278269 3.919691 10.796572 2.171952 10.883541 3.989956 6.270561 3.444627 11.465675 4.881129 0.000000 12.190049 3.020799 9.058585 4.653839 4.785183 8.686157 2.179135 9.429983 3.442699 9.544377 1.094584 7.278251 2.669700 10.796630 3.919700 10.883591 2.171967 6.270559 3.989982 11.465749 3.444642 4.881100 9.248605 0.000000 5.394654 10.093100 4.047421 6.920719 2.442992 2.188677 6.455872 3.482941 7.234879 2.680828 7.354599 1.101087 5.013221 4.649622 8.626793 4.074307 8.714384 2.091481 4.072259 4.894967 9.293016 2.601516 2.426730 7.107539 0.000000 10.093154 5.394606 6.920606 4.047489 2.442990 6.455869 2.188660 7.234847 3.482951 7.354627 2.680781 5.013218 1.101085 8.626774 4.649631 8.714417 4.074273 4.072251 2.091479 9.293031 4.894953 2.601510 7.107595 2.426640 4.825452 0.000000 5.108607 14.065653 2.571325 8.999278 7.460745 3.455300 9.949821 2.161331 9.978817 3.918014 11.227160 4.716064 8.871012 1.093331 11.216721 3.434166 12.322554 5.242018 7.502875 2.181976 12.330105 6.718265 5.012557 11.421694 5.600222 9.290714 0.000000 14.065530 5.108608 8.999305 2.571288 7.460799 9.949796 3.455305 9.978811 2.161334 11.227095 3.918023 8.871025 4.716067 11.216697 1.093331 12.322479 3.434168 7.502882 5.242012 12.330052 2.181973 6.718287 11.421620 5.012567 9.290744 5.600241 11.388580 0.000000 7.035963 9.213780 2.572344 4.684232 3.368427 2.893234 5.129303 3.031930 5.361713 4.215410 6.370212 2.174151 4.044666 4.357439 6.683204 5.233046 7.499532 1.098864 2.672972 5.304433 7.647376 2.215694 4.647314 6.580374 3.095937 4.572570 4.861507 7.096391 0.000000 9.213724 7.036069 4.684199 2.572265 3.368423 5.129270 2.893276 5.361691 3.031917 6.370165 4.215495 4.044652 2.174165 6.683187 4.357439 7.499494 5.233120 2.672954 1.098864 7.647355 5.304469 2.215685 6.580322 4.647417 4.572562 3.095946 7.096390 4.861473 2.346621 0.000000 3.032709 15.316922 4.559228 10.881290 8.256370 3.953636 11.397168 3.438563 11.678392 3.442708 12.535601 5.414903 10.169347 2.174431 12.972586 2.185049 13.732775 6.385170 8.865037 1.093457 13.945766 7.804651 4.347328 12.535629 5.967841 10.379916 2.520309 13.288318 6.324307 8.664440 0.000000 15.316817 3.032705 10.881331 4.559200 8.256364 11.397144 3.953637 11.678411 3.438558 12.535537 3.442710 10.169334 5.414900 12.972610 2.174429 13.732723 2.185046 8.865032 6.385176 13.945759 1.093457 7.804646 12.535533 4.347340 10.379893 5.967825 13.288381 2.520312 8.664458 6.324341 14.947279 0.000000 6.617987 10.871400 0.993129 5.762138 4.508890 2.555343 6.651245 1.980405 6.710442 3.951543 7.972614 2.577158 5.576198 3.220599 8.021902 4.679981 9.086507 2.354237 4.245352 4.408509 9.122745 3.611768 4.684111 8.219660 3.563831 6.041843 3.531219 8.285469 1.978560 3.935731 5.358372 10.121573 0.000000 10.871399 6.618029 5.762027 0.993129 4.509089 6.651263 2.555401 6.710386 1.980429 7.972642 3.951602 5.576290 2.577246 8.021814 3.220602 9.086494 4.680020 4.245417 2.354267 9.122684 4.408522 3.611891 8.219741 4.684170 6.041997 3.563973 8.285346 3.531197 3.935733 1.978397 10.121490 5.358381 4.932885 0.000000 C17H12Br2O3 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 0 411.9880999999998 AuxInfo=1/0/N:12,13,20,21,18,19,14,15,10,11,6,7,16,17,22,8,9,1,2,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:34BrBrOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s3s6;s4s7;s6;s7;s6;s7;s8;s9;s1s10;s2s11;s12;s13;s14s16;s15s17;s5s18s19;s10;s11;s12;s13;s14;s15;s18;s19;s20;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4796620 0.0365883 0.0344632 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= 11935 NPrTT= 60499 LenC2= 9506 LenP2D= 29904. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 246 RedAO= T EigKep= 6.44D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 231 231 231 231 231 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -905.954131791925 -905.652268054575 0.301863737350 -905.940260681453 -0.287992626878 -905.837289876140 0.102970805313 -906.253276164712 -0.415986288572 -906.259974426814 -0.006698262103 -906.264706173317 -0.004731746502 -906.266185895149 -0.001479721832 -906.266449075404 -0.000263180255 -906.266473649670 -0.000024574266 -906.266476313478 -0.000002663809 -906.266476726397 -0.000000412919 -906.266476803331 -0.000000076934 -906.266476806301 -0.000000002970 -906.266476807012 -0.000000000711 -906.266476807018 -0.000000000006 -906.266476807052 -0.000000000034 -906.266476807 17 8.841786746733e+02 -4.974641590484e+03 1.747280004965e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255777. IVT= 203518 IEndB= 203518 NGot= 939524096 MDV= 477802808 LenX= 477802808 LenY= 477741851 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= 30381 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= 939523506 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469062770. 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= 30381 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= 1.29D-14 1.00D-09 XBig12= 1.88D+03 2.76D+01. AX will form 105 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 2.05D+02 3.13D+00. 102 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 9.52D-01 1.41D-01. 102 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 1.04D-03 3.27D-03. 91 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 2.57D-07 6.52D-05. 19 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 2.75D-11 4.96D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 3.49D-15 6.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 524 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 305.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 580.921 0.017 230.857 -0.007 -22.407 103.497 938.639 -0.004 507.727 -0.008 -79.976 182.065 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2703.500S Tue Dec 5 05:40:47 2017 -18.81732 -18.81732 -18.75681 -9.99960 -9.99960 -9.99823 -9.97605 -9.97605 -9.95334 -9.95334 -9.95029 -9.95029 -9.94307 -9.94307 -9.94206 -9.94206 -9.93608 -9.93607 -9.93411 -9.93411 -0.99858 -0.99857 -0.94934 -0.82011 -0.82001 -0.77112 -0.76963 -0.75219 -0.74790 -0.71380 -0.70082 -0.68606 -0.68294 -0.63572 -0.60324 -0.57959 -0.57565 -0.56798 -0.55133 -0.52696 -0.49540 -0.49128 -0.48358 -0.45782 -0.45322 -0.45070 -0.43330 -0.42623 -0.41755 -0.41454 -0.39869 -0.39604 -0.38954 -0.38882 -0.37061 -0.36795 -0.36264 -0.36156 -0.35309 -0.34646 -0.34604 -0.33857 -0.33830 -0.31796 -0.31733 -0.30483 -0.29229 -0.26908 -0.26864 -0.26450 -0.26445 -0.24191 -0.24160 -0.21686 -0.21610 -0.21345 -0.13940 -0.09394 -0.06265 -0.06055 -0.05676 -0.05646 -0.04645 -0.02146 0.00332 0.02982 0.03764 0.03807 0.04052 0.04674 0.04794 0.05288 0.05310 0.07957 0.08172 0.08343 0.09651 0.10211 0.11258 0.11737 0.13129 0.13203 0.14054 0.14437 0.15191 0.15661 0.16611 0.16973 0.17673 0.19349 0.19572 0.19933 0.20547 0.20617 0.22155 0.22550 0.23652 0.24991 0.25186 0.25795 0.26193 0.27286 0.27818 0.28246 0.28714 0.30278 0.30588 0.31871 0.32238 0.32320 0.33300 0.33489 0.33956 0.34304 0.34727 0.35242 0.35441 0.35739 0.36438 0.36456 0.36618 0.37715 0.37723 0.37827 0.38611 0.39208 0.39520 0.39748 0.40266 0.40274 0.40906 0.41279 0.42623 0.43732 0.43896 0.44735 0.45410 0.45454 0.46327 0.47439 0.48191 0.48239 0.48752 0.48879 0.50194 0.51025 0.51101 0.52262 0.53344 0.55096 0.55504 0.56990 0.58669 0.60460 0.61250 0.61274 0.61358 0.64875 0.68876 0.69153 0.70522 0.71393 0.71797 0.72876 0.74390 0.75401 0.75896 0.77735 0.79846 0.80678 0.84586 0.85833 0.88372 0.89950 0.90314 0.91990 0.92522 0.93251 0.93328 0.96344 0.97029 0.97420 1.00206 1.00470 1.01996 1.02327 1.05146 1.05877 1.07620 1.10508 1.14035 1.14969 1.15147 1.24229 1.26429 1.27374 1.31871 1.34090 1.37704 1.39250 1.44438 1.65397 1.68503 1.69039 7.51686 7.63861 22.22973 22.32643 22.42452 22.46483 22.48047 22.52529 22.54206 22.56024 22.58311 22.61920 22.63760 22.66193 22.66623 22.71345 22.73967 22.74749 22.75060 41.49495 41.49691 41.53715 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 Br O O O C 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 0.017896 0.017897 -0.408004 -0.408008 -0.249121 0.331037 0.331066 0.110723 0.110719 -0.291138 -0.291141 -0.253853 -0.253844 -0.334771 -0.334766 -0.252957 -0.252961 -0.376709 -0.376678 -0.159462 -0.159460 0.154550 0.263243 0.263241 0.274050 0.274047 0.263309 0.263311 0.240275 0.240234 0.257728 0.257729 0.365909 0.365907 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 Br O O O C C C C C C C C C C C C C C C C C 0.017896 0.017897 -0.042094 -0.042101 -0.249121 0.331037 0.331066 0.110723 0.110719 -0.027895 -0.027900 0.020196 0.020204 -0.071462 -0.071455 -0.252957 -0.252961 -0.136433 -0.136444 0.098266 0.098269 0.154550 0.00000 3.93003561e-05 1.07267673e+00 -2.05009704e-01 5.80921085e+02 1.65258870e-02 2.30857150e+02 -6.63274868e-03 -2.24073280e+01 1.03496501e+02 -4.4841 -1.5105 -0.0007 -0.0005 0.0002 2.5513 14.1633 14.3831 25.9263 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 14.1439 14.2991 25.9261 61.9234 75.9801 77.2762 96.4822 109.3906 114.2760 134.4135 181.9916 192.0928 232.9666 244.7090 247.4037 261.8471 266.8853 266.8895 297.3344 328.6485 329.4872 357.9148 392.4798 435.5518 445.9968 457.9754 481.0150 484.0112 515.7725 551.1173 553.1065 582.0251 612.2762 614.6322 622.1476 682.6101 716.3542 726.2755 736.7228 758.4881 772.4178 827.3861 827.7116 854.5451 874.6605 881.1126 884.7417 902.5413 908.5124 956.5160 956.9731 969.5034 994.7828 1008.0915 1067.9331 1070.4468 1098.1230 1110.1494 1120.4789 1148.9527 1153.9461 1208.9612 1212.1763 1224.5483 1224.8389 1280.7959 1293.5859 1303.0048 1303.8687 1316.8361 1320.0339 1382.0731 1383.4852 1401.3118 1410.7147 1465.7407 1466.2022 1517.5002 1551.3722 1556.5139 1602.7901 1610.0269 1611.3496 1631.4814 3088.7181 3089.7575 3099.8411 3106.9356 3158.0859 3158.1216 3165.2165 3165.2432 3184.4801 3184.5052 3504.4016 3504.8901 8.9566 13.1447 8.1551 8.3883 8.8661 5.0965 6.3031 7.2987 9.7431 4.4893 7.0023 5.9197 5.7669 2.6709 4.9671 6.1940 13.8986 6.2017 6.7807 4.9039 4.6851 5.2669 4.2835 4.2100 2.3237 2.6233 1.2815 1.4319 3.4597 3.4621 3.7362 6.5757 7.6419 7.1596 6.4021 4.1315 5.9493 4.0425 4.0900 5.2141 4.4284 1.4428 1.4572 1.8913 3.9601 2.1220 1.8528 2.0154 2.2013 1.3796 1.3501 3.4828 1.1760 1.1885 2.5004 2.2526 1.9545 1.6424 1.7491 1.4496 1.4028 2.1833 2.7385 1.4443 1.6234 1.6809 1.5563 1.2855 1.4333 1.4356 2.8084 5.8545 6.1315 3.6906 3.8613 2.8469 2.8374 10.0890 6.3964 6.4661 5.3878 6.5633 6.7916 5.5858 1.0908 1.0905 1.0893 1.0895 1.0926 1.0926 1.0887 1.0888 1.0976 1.0976 1.0654 1.0654 0.0011 0.0016 0.0032 0.0190 0.0302 0.0179 0.0346 0.0515 0.0750 0.0478 0.1366 0.1287 0.1844 0.0942 0.1791 0.2502 0.5833 0.2603 0.3532 0.3121 0.2997 0.3975 0.3888 0.4706 0.2723 0.3242 0.1747 0.1976 0.5423 0.6196 0.6734 1.3124 1.6879 1.5936 1.4600 1.1342 1.7988 1.2563 1.3079 1.7674 1.5567 0.5819 0.5882 0.8137 1.7850 0.9707 0.8545 0.9673 1.0705 0.7437 0.7285 1.9288 0.6857 0.7116 1.6801 1.5208 1.3886 1.1926 1.2938 1.1275 1.1006 1.8802 2.3708 1.2760 1.4349 1.6246 1.5343 1.2860 1.4357 1.4667 2.8832 6.5887 6.9145 4.2699 4.5276 3.6036 3.5938 13.6885 9.0702 9.2300 8.1548 10.0240 10.3896 8.7599 6.1310 6.1340 6.1668 6.1962 6.4206 6.4208 6.4267 6.4268 6.5580 6.5581 7.7092 7.7113 0.0169 0.1062 0.2934 0.0046 4.4188 0.4002 0.4000 0.0131 1.9498 1.2127 0.9027 0.3625 11.9141 30.3545 0.1338 6.3989 4.6259 2.8249 5.2596 1.4435 1.4496 0.2342 4.7608 91.1108 17.2008 1.2816 19.2899 186.9781 49.6620 1.8184 3.4472 59.0062 19.0428 23.2385 2.8176 15.4178 0.0607 7.2086 3.1262 10.3140 4.6201 1.9767 78.0965 14.8975 14.2042 18.5129 28.5321 4.3464 0.0134 0.8023 0.0638 5.0065 56.3836 69.8615 112.4914 4.5308 220.0659 9.6626 296.6942 25.8446 287.0639 101.5623 61.8732 2.9464 111.6831 1.0672 62.8107 47.1416 19.9158 0.1679 62.3261 5.1854 0.0070 8.7904 85.0479 13.3219 176.5264 105.6469 368.2472 3.4993 879.7070 6.0790 86.7595 2.0301 1.5259 0.3342 7.4839 13.2662 0.1117 1.3272 0.2669 0.5111 4.0881 3.8055 64.8708 6.4996 35 35 8 8 8 6 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 -0.01 0.00 0.11 -0.02 0.00 -0.11 0.03 -0.01 -0.30 0.03 0.01 0.31 -0.03 0.00 0.00 0.01 0.01 -0.09 0.01 -0.01 0.09 0.02 -0.01 -0.21 0.02 0.01 0.21 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.03 -0.05 0.00 -0.03 0.05 0.03 -0.04 -0.24 0.03 0.04 0.24 0.00 -0.01 -0.03 0.00 0.01 0.03 0.01 0.00 -0.05 0.01 0.00 0.05 0.01 -0.04 -0.15 0.01 0.04 0.15 0.00 0.00 0.00 -0.01 0.04 0.10 -0.01 -0.04 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