Gaussian 09 GINC-KIMIK2032 CBGUSER 000218588 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 312.0546999999998 0 1 AuxInfo=1/0/N:19,13,18,17,14,12,9,8,16,7,11,15,10,1,6,5,4,3,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:32BrOO1O1NN2C3C3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;s5s6;s5;s3s5s7;s6s7;s7;s8;s11;s2s4s9;s1s12;s14s16;s2;s18;s9;s9;s12;s13;s13;s13;s14;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7897.inp" -scrdir="/scratch/" chk=000218588.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 000218588 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 79 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 4 5 5 5 6 6 7 7 7 8 9 9 9 11 12 12 13 13 13 14 14 16 17 18 18 18 19 19 19 16 15 18 10 15 8 9 10 8 11 10 11 12 13 15 20 21 14 16 22 23 24 25 17 26 17 27 19 28 29 30 31 32 1.905 1.3692 1.4682 1.2137 1.2063 1.423 1.4764 1.4518 1.3218 1.4041 1.4657 1.4148 1.4137 1.4898 1.5221 1.1319 1.1155 1.4202 1.3833 1.0963 1.0984 1.1075 1.1067 1.3818 1.092 1.4143 1.0936 1.5127 1.1059 1.1048 1.0978 1.1013 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 8 8 9 8 10 10 11 5 5 6 5 5 5 15 15 20 3 3 5 6 6 7 7 7 16 8 8 8 23 23 24 11 11 17 2 2 4 1 1 12 14 14 16 2 2 2 19 19 28 18 18 18 30 30 31 2 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 9 10 10 11 11 12 12 6 13 13 15 20 21 20 21 21 5 7 7 7 14 14 16 22 22 23 24 25 24 25 25 17 26 26 4 9 9 12 17 17 16 27 27 19 28 29 28 29 29 30 31 32 31 32 32 118.0014 121.7406 121.4038 116.7823 120.3557 120.2748 119.6955 120.0293 122.0248 118.9418 119.0319 114.9104 108.5701 110.9994 106.9532 108.8769 106.0883 118.0177 127.3231 114.6505 121.2636 118.8861 119.8503 118.9126 118.9585 122.1289 112.6992 110.8564 110.9833 108.636 106.8164 106.5769 119.6518 118.8075 121.5407 122.8983 111.6241 125.4458 119.6566 118.7374 121.606 119.9499 120.2399 119.8102 109.9426 100.4128 108.3527 113.584 112.7987 110.9428 111.2495 111.2209 112.0424 107.0802 107.5509 107.4554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 15 15 15 9 9 10 10 8 8 8 10 10 10 8 8 9 9 11 11 8 8 11 11 12 12 10 10 12 12 10 10 11 11 5 5 5 6 6 6 5 5 20 20 21 21 6 6 7 7 7 7 22 22 11 11 26 26 1 1 12 12 2 2 2 28 28 28 29 29 29 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 15 15 18 18 18 8 8 8 8 9 9 9 9 9 9 10 10 10 10 8 8 11 11 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 4 9 19 28 29 6 13 6 13 15 20 21 15 20 21 3 7 3 7 5 13 7 14 3 5 3 5 6 14 6 14 16 22 16 22 23 24 25 23 24 25 2 4 2 4 2 4 17 26 17 26 1 17 1 17 16 27 16 27 14 27 14 27 30 31 32 30 31 32 30 31 32 -3.2847 178.6665 77.817 -162.2214 -45.8711 -178.854 1.5895 -2.0681 178.3754 79.0616 -161.2569 -45.0194 -97.8656 21.8158 138.0534 -179.5944 1.402 -2.6561 178.3404 1.5952 -178.8486 -0.5862 179.3814 -179.3303 -0.4365 0.8775 179.7713 0.0241 -179.9431 179.8157 -0.1516 179.9271 -0.1146 0.1343 -179.9074 59.9992 -62.0089 179.7545 -119.5708 118.4211 0.1845 -25.7042 156.3068 -146.2782 35.7328 99.4913 -78.4977 -179.8863 0.072 0.0817 -179.96 179.9331 -0.0489 -0.0239 179.9941 0.0039 179.9929 -179.9532 0.0358 179.9974 0.0083 -0.0205 179.9905 173.236 -67.4856 52.8041 61.6319 -179.0897 -58.8 -65.7097 53.5687 173.8585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9730 NPrTT= 49564 LenC2= 8772 LenP2D= 28563. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 217 RedAO= T EigKep= 5.61D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00294 0.00606 0.00723 0.00906 0.01096 0.01181 0.01562 0.01678 0.01839 0.01979 0.02009 0.02055 0.02095 0.02112 0.02147 0.02204 0.02223 0.02455 0.04276 0.04683 0.04932 0.05162 0.05652 0.05674 0.05871 0.06421 0.07165 0.07489 0.10350 0.11685 0.13563 0.13819 0.15506 0.15757 0.15983 0.16000 0.16001 0.16024 0.16059 0.16089 0.16206 0.18332 0.21750 0.22088 0.22481 0.23476 0.24346 0.24543 0.24819 0.25000 0.25015 0.25036 0.25094 0.25722 0.27330 0.28387 0.29805 0.31024 0.31234 0.31902 0.32611 0.32848 0.33028 0.33090 0.33193 0.33435 0.33778 0.33884 0.33988 0.34089 0.34290 0.34440 0.34572 0.34605 0.35299 0.36129 0.38833 0.39433 0.40575 0.42768 0.43929 0.44070 0.45198 0.47259 0.49270 0.52186 0.59944 0.86381 1.01574 RFO step: Lambda=-4.81935540D-08. 1 2 0.00069348 0.00000044 0.00000030 0.00000010 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 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 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 3.70525 2.61809 2.83698 2.39393 2.36469 2.66566 2.78401 2.71655 2.50602 2.65455 2.77945 2.70258 2.68243 2.85243 2.89405 2.09266 2.08108 2.68922 2.64447 2.06678 2.08979 2.08801 2.07662 2.65186 2.06665 2.68630 2.06682 2.89152 2.08057 2.08615 2.08940 2.08453 2.08587 2.03684 2.12410 2.13575 2.02245 2.06701 2.08656 2.08742 2.10920 2.14931 2.06445 2.06938 2.01456 1.85207 1.94787 1.86905 1.88581 1.88927 2.10500 2.18462 1.99355 2.13416 2.07376 2.07526 2.07127 2.07290 2.13901 1.95575 1.95364 1.87924 1.87884 1.89652 1.89859 2.10264 2.06531 2.11523 2.17762 1.95666 2.14826 2.08680 2.07350 2.12288 2.08511 2.10238 2.09569 1.93147 1.80114 1.88981 1.95998 1.94812 1.92688 1.91082 1.93739 1.93672 1.88456 1.88578 1.90710 -0.01211 3.09187 1.51484 -2.66820 -0.62554 -3.09562 0.05503 -0.00099 -3.13352 1.28870 -2.92756 -0.87315 -1.80881 0.25812 2.31252 3.13526 -0.00080 -0.05074 3.09639 0.00565 3.13816 -0.00872 3.13443 -3.13791 -0.00215 0.00840 -3.13902 0.00703 -3.13613 -3.13934 0.00069 3.13623 -0.00499 -0.00058 3.14139 1.06350 -1.04928 -3.13513 -2.06946 2.10094 0.01509 0.33349 -2.84498 -1.72398 1.38073 2.52756 -0.65091 3.13986 -0.00144 -0.00022 -3.14152 3.14117 0.00001 -0.00081 3.14121 -0.00033 -3.14140 3.14096 -0.00011 -3.14072 0.00035 0.00045 3.14152 3.04351 -1.16078 0.96352 1.04101 3.11991 -1.03898 -1.13365 0.94525 3.06955 -0.00001 -0.00002 0.00002 0.00007 0.00007 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00004 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00002 0.00000 0.00001 0.00000 -0.00001 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 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00004 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00006 -0.00011 0.00015 0.00013 0.00013 0.00013 0.00013 0.00019 0.00019 -0.00049 -0.00052 -0.00055 -0.00055 -0.00057 -0.00060 -0.00019 -0.00019 -0.00013 -0.00013 -0.00005 -0.00005 -0.00007 -0.00003 0.00008 0.00008 0.00008 0.00008 0.00005 0.00001 0.00004 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00005 0.00007 0.00003 0.00006 0.00007 0.00004 0.00116 0.00100 0.00125 0.00108 0.00125 0.00108 -0.00003 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 0.00005 0.00004 0.00006 0.00004 0.00004 0.00005 -0.00004 0.00001 0.00005 0.00006 0.00003 -0.00003 -0.00007 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00009 0.00005 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00005 0.00002 0.00000 -0.00002 0.00002 0.00003 -0.00006 -0.00010 -0.00003 0.00013 -0.00002 -0.00001 0.00000 0.00001 0.00004 -0.00012 0.00007 -0.00001 0.00006 -0.00002 0.00000 0.00008 -0.00012 0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00010 -0.00012 0.00000 -0.00006 0.00009 0.00000 0.00000 0.00001 -0.00001 0.00004 0.00002 -0.00006 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00010 0.00004 -0.00005 -0.00005 0.00000 -0.00004 -0.00017 0.00005 0.00007 0.00007 -0.00006 0.00003 -0.00014 -0.00021 -0.00036 -0.00034 -0.00039 0.00011 0.00046 0.00006 0.00042 0.00002 0.00005 -0.00007 0.00006 0.00010 -0.00003 -0.00017 -0.00022 -0.00021 -0.00027 0.00015 -0.00021 -0.00019 -0.00021 0.00012 0.00018 0.00014 0.00020 0.00002 0.00004 -0.00001 0.00001 -0.00006 -0.00004 -0.00004 -0.00002 -0.00171 -0.00161 -0.00154 -0.00138 -0.00128 -0.00121 -0.00021 -0.00028 -0.00028 -0.00035 -0.00018 -0.00024 0.00002 0.00005 0.00000 0.00003 0.00006 0.00004 0.00004 0.00002 0.00001 0.00006 -0.00002 0.00003 -0.00005 -0.00010 -0.00003 -0.00008 0.00031 0.00033 0.00045 0.00024 0.00025 0.00037 0.00031 0.00033 0.00045 -0.00005 0.00000 0.00004 0.00006 0.00005 -0.00004 -0.00007 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00012 0.00008 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00005 0.00002 0.00000 -0.00002 0.00002 0.00004 -0.00007 -0.00012 -0.00004 0.00016 -0.00002 -0.00001 0.00000 0.00001 0.00005 -0.00012 0.00007 -0.00001 -0.00002 0.00004 0.00003 0.00008 -0.00014 0.00003 -0.00005 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00006 -0.00006 0.00000 -0.00009 0.00009 0.00000 0.00000 0.00001 -0.00001 0.00004 0.00001 -0.00006 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00001 0.00011 0.00002 -0.00006 -0.00006 0.00002 -0.00003 -0.00019 0.00005 0.00009 0.00008 -0.00007 0.00003 -0.00008 -0.00032 -0.00021 -0.00021 -0.00026 0.00023 0.00059 0.00025 0.00061 -0.00048 -0.00046 -0.00062 -0.00049 -0.00048 -0.00063 -0.00036 -0.00041 -0.00035 -0.00040 0.00010 -0.00026 -0.00025 -0.00024 0.00020 0.00026 0.00022 0.00028 0.00006 0.00005 0.00004 0.00002 -0.00008 -0.00005 -0.00005 -0.00002 -0.00166 -0.00155 -0.00151 -0.00132 -0.00121 -0.00117 0.00095 0.00072 0.00097 0.00073 0.00107 0.00084 -0.00001 0.00002 0.00000 0.00003 0.00008 0.00006 0.00005 0.00003 0.00000 0.00006 -0.00003 0.00002 -0.00005 -0.00011 -0.00003 -0.00009 0.00034 0.00036 0.00049 0.00028 0.00029 0.00043 0.00036 0.00037 0.00051 3.70520 2.61808 2.83703 2.39399 2.36473 2.66562 2.78394 2.71657 2.50602 2.65455 2.77946 2.70259 2.68241 2.85242 2.89393 2.09274 2.08108 2.68921 2.64448 2.06678 2.08977 2.08803 2.07663 2.65186 2.06665 2.68629 2.06683 2.89147 2.08059 2.08615 2.08938 2.08455 2.08591 2.03677 2.12398 2.13571 2.02261 2.06699 2.08655 2.08742 2.10921 2.14936 2.06433 2.06945 2.01455 1.85205 1.94792 1.86908 1.88589 1.88913 2.10504 2.18457 1.99356 2.13416 2.07376 2.07526 2.07125 2.07291 2.13902 1.95580 1.95358 1.87925 1.87876 1.89662 1.89859 2.10264 2.06532 2.11522 2.17766 1.95667 2.14820 2.08679 2.07348 2.12291 2.08509 2.10239 2.09570 1.93159 1.80117 1.88975 1.95992 1.94814 1.92685 1.91063 1.93745 1.93681 1.88464 1.88571 1.90713 -0.01220 3.09154 1.51463 -2.66841 -0.62580 -3.09539 0.05562 -0.00073 -3.13291 1.28822 -2.92802 -0.87377 -1.80930 0.25764 2.31189 3.13490 -0.00121 -0.05109 3.09599 0.00575 3.13790 -0.00898 3.13419 -3.13772 -0.00189 0.00862 -3.13874 0.00709 -3.13608 -3.13931 0.00071 3.13615 -0.00503 -0.00063 3.14137 1.06183 -1.05083 -3.13664 -2.07079 2.09974 0.01392 0.33444 -2.84426 -1.72302 1.38147 2.52863 -0.65007 3.13985 -0.00142 -0.00022 -3.14149 3.14125 0.00006 -0.00076 3.14124 -0.00033 -3.14134 3.14093 -0.00008 -3.14077 0.00024 0.00042 3.14143 3.04386 -1.16042 0.96401 1.04129 3.12020 -1.03855 -1.13329 0.94562 3.07006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000013 0.003028 0.000693 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.410152e-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 1 2 2 3 4 5 5 5 6 6 7 7 7 8 9 9 9 11 12 12 13 13 13 14 14 16 17 18 18 18 19 19 19 16 15 18 10 15 8 9 10 8 11 10 11 12 13 15 20 21 14 16 22 23 24 25 17 26 17 27 19 28 29 30 31 32 1.9607 1.3854 1.5013 1.2668 1.2513 1.4106 1.4732 1.4375 1.3261 1.4047 1.4708 1.4301 1.4195 1.5094 1.5315 1.1074 1.1013 1.4231 1.3994 1.0937 1.1059 1.1049 1.0989 1.4033 1.0936 1.4215 1.0937 1.5301 1.101 1.1039 1.1057 1.1031 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 8 8 9 8 10 10 11 5 5 6 5 5 5 15 15 20 3 3 5 6 6 7 7 7 16 8 8 8 23 23 24 11 11 17 2 2 4 1 1 12 14 14 16 2 2 2 19 19 28 18 18 18 30 30 31 2 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 9 10 10 11 11 12 12 6 13 13 15 20 21 20 21 21 5 7 7 7 14 14 16 22 22 23 24 25 24 25 25 17 26 26 4 9 9 12 17 17 16 27 27 19 28 29 28 29 29 30 31 32 31 32 32 116.7021 121.7022 122.3694 115.878 118.4309 119.5509 119.6002 120.8483 123.1467 118.2845 118.5669 115.4256 106.1159 111.6048 107.0888 108.0487 108.2469 120.6077 125.1695 114.222 122.2785 118.8178 118.9036 118.6752 118.7683 122.5565 112.0561 111.9352 107.6728 107.6498 108.6626 108.7811 120.4724 118.3338 121.1938 124.7685 112.1086 123.0861 119.5651 118.8027 121.6322 119.4681 120.4577 120.0742 110.6653 103.198 108.2779 112.2983 111.6193 110.4023 109.482 111.0045 110.9658 107.9774 108.0473 109.2687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 15 15 15 9 9 10 10 8 8 8 10 10 10 8 8 9 9 11 11 8 8 11 11 12 12 10 10 12 12 10 10 11 11 5 5 5 6 6 6 5 5 20 20 21 21 6 6 7 7 7 7 22 22 11 11 26 26 1 1 12 12 2 2 2 28 28 28 29 29 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 15 15 18 18 18 8 8 8 8 9 9 9 9 9 9 10 10 10 10 8 8 11 11 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 4 9 19 28 29 6 13 6 13 15 20 21 15 20 21 3 7 3 7 5 13 7 14 3 5 3 5 6 14 6 14 16 22 16 22 23 24 25 23 24 25 2 4 2 4 2 4 17 26 17 26 1 17 1 17 16 27 16 27 14 27 14 27 30 31 32 30 31 32 30 31 -0.6941 177.1509 86.7937 -152.8766 -35.8406 -177.3659 3.1528 -0.0564 -179.5377 73.8369 -167.7366 -50.0281 -103.6375 14.789 132.4975 179.637 -0.0457 -2.9071 177.4102 0.3237 179.8035 -0.4999 179.5896 -179.7892 -0.1233 0.4812 -179.8529 0.4028 -179.6867 -179.8711 0.0394 179.6927 -0.2857 -0.0332 179.9883 60.9339 -60.1194 -179.6298 -118.5716 120.3752 0.8648 19.1074 -163.0054 -98.777 79.1102 144.8185 -37.2944 179.9009 -0.0824 -0.0127 -179.996 179.976 0.0005 -0.0464 179.9781 -0.0191 -179.9889 179.9637 -0.0061 -179.95 0.0199 0.0257 179.9956 174.3803 -66.5078 55.2058 59.6456 178.7575 -59.5289 -64.9532 54.1587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.0546999999998 AuxInfo=1/0/N:19,13,18,17,14,12,9,8,16,7,11,15,10,1,6,5,4,3,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:32BrOO1O1NN2C3C3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;s5s6;s5;s3s5s7;s6s7;s7;s8;s11;s2s4s9;s1s12;s14s16;s2;s18;s9;s9;s12;s13;s13;s13;s14;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.433260 0.000000 5.578906 4.080889 0.000000 9.451101 2.263661 4.195853 0.000000 6.603886 2.712253 2.288265 3.640693 0.000000 6.099218 3.996930 4.092519 5.701003 2.401468 0.000000 4.174429 4.563751 2.403822 5.693760 2.455834 2.456662 0.000000 6.881134 2.989061 3.586368 4.505577 1.422996 1.321830 2.807250 0.000000 7.832933 2.393195 2.699067 2.429309 1.476427 3.749661 3.803450 2.532838 0.000000 5.339575 3.659604 1.213664 4.376378 1.451819 2.883189 1.465705 2.507125 2.493863 0.000000 4.695404 4.683231 3.644037 6.223276 2.786232 1.404123 1.414805 2.365318 4.262245 2.498170 0.000000 2.854921 5.742318 2.913823 6.706414 3.764512 3.742281 1.413696 4.219926 4.980797 2.489937 2.449915 0.000000 8.344795 2.988376 4.797250 4.492955 2.509249 2.424496 4.296987 1.489822 2.921276 3.857162 3.729304 5.709506 0.000000 4.164692 5.939558 4.850711 7.596428 4.206111 2.432144 2.453370 3.645782 5.682025 3.797552 1.420243 2.829197 4.854086 0.000000 8.580622 1.369200 3.526731 1.206324 2.527764 4.497318 4.664316 3.309209 1.522068 3.428937 5.071758 5.788896 3.398865 6.445159 0.000000 1.905021 6.762405 4.292069 7.954421 4.863754 4.194560 2.408963 5.005030 6.194420 3.749543 2.790566 1.383329 6.455240 2.420966 6.979503 0.000000 2.867067 6.857992 5.102910 8.355211 5.053293 3.694172 2.808201 4.786583 6.500276 4.273903 2.422489 2.442218 6.107022 1.381848 7.272188 1.414287 0.000000 9.359127 1.468160 5.261692 2.729255 4.150353 5.194232 5.758369 4.331724 3.769756 4.947819 5.847165 6.824170 4.168597 6.981526 2.432644 7.777111 7.856831 0.000000 10.749192 2.441040 6.422468 3.129286 5.064008 6.059735 6.972190 5.089183 4.439081 6.095813 6.936073 8.139109 4.483085 8.085463 3.107846 9.095768 9.082147 1.512682 0.000000 7.722233 3.261699 2.236549 2.630920 2.127288 4.515100 3.986952 3.429232 1.131870 2.540561 4.753487 4.937771 3.995852 6.152379 2.145347 6.253784 6.781251 4.510314 5.236030 0.000000 8.617258 2.979529 3.626065 2.887172 2.145816 4.047377 4.534530 2.767086 1.115486 3.342879 4.787805 5.775724 2.688328 6.177753 2.158618 6.926060 7.108541 4.305092 4.635910 1.795887 0.000000 2.998475 6.016856 2.621980 6.642465 4.121016 4.621420 2.168260 4.871920 5.103032 2.689007 3.436071 1.096344 6.343018 3.925441 5.874295 2.174559 3.446810 7.059065 8.404514 4.826746 5.966706 0.000000 8.912021 3.574369 5.037480 4.576470 2.843876 3.169753 4.834729 2.165413 2.910245 4.230421 4.397972 6.230515 1.098398 5.552942 3.612421 7.047885 6.770238 4.795176 4.913847 3.879872 2.276621 6.784186 0.000000 8.861608 2.209713 5.010552 3.847517 2.833904 3.150233 4.796670 2.149636 2.895651 4.198910 4.364408 6.185982 1.107481 5.517049 2.844319 7.001506 6.727701 3.197256 3.388735 4.027260 2.777530 6.738921 1.791771 0.000000 8.629394 3.821889 5.700482 5.514402 3.438219 2.530576 4.806462 2.150640 4.018264 4.656366 3.934255 6.182620 1.106714 4.801176 4.430094 6.724667 6.146110 4.816148 5.036920 5.081264 3.761788 6.945919 1.770498 1.775021 0.000000 5.030368 6.340997 5.787370 8.161083 4.812738 2.638861 3.434499 3.957992 6.262905 4.664918 2.168948 3.921056 4.912645 1.092033 6.975730 3.423458 2.163513 7.320931 8.306021 6.863700 6.636242 5.017197 5.637804 5.607857 4.611392 0.000000 2.963056 7.848659 6.176880 9.417675 6.119904 4.580645 3.901655 5.756512 7.576181 5.367352 3.419470 3.423790 7.004183 2.151189 8.327213 2.175769 1.093605 8.788293 10.005256 7.872987 8.158333 4.341593 7.682344 7.639578 6.924843 2.503897 0.000000 9.015591 1.991367 5.556526 3.742557 4.382136 4.933038 5.623793 4.321367 4.360655 5.080997 5.545359 6.646579 4.247130 6.521370 3.238695 7.441499 7.395821 1.105945 2.202269 5.167803 4.943342 6.996011 5.066926 3.341600 4.696459 6.777998 8.250481 0.000000 9.379323 2.097059 5.177592 2.552447 4.545277 5.865408 6.002562 5.006542 4.047759 5.101961 6.320513 6.914795 5.047688 7.467442 2.615683 7.937911 8.194066 1.104844 2.191828 4.542994 4.729132 6.988563 5.616064 4.149103 5.785232 7.927734 9.143166 1.821343 0.000000 11.480851 3.401538 7.343652 4.003817 6.083088 6.955269 7.856793 6.072879 5.500482 7.041469 7.799131 8.968144 5.468376 8.875176 4.116270 9.877063 9.844892 2.167265 1.097784 6.255334 5.729900 9.225559 5.945136 4.364086 5.916733 9.058820 10.727028 2.573997 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1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.21304 0.79224 1.10976 1.25674 1.30507 0.30598 0.44810 0.48083 0.01665 0.01738 0.02100 1.13233 0.85934 0.94650 0.88159 1.22931 1.18335 1.03383 0.42492 0.39947 0.18040 1.13241 0.85925 0.96856 0.84277 1.28516 1.07432 1.05966 0.41505 0.32213 0.26166 1.13245 0.85921 0.97434 0.83607 1.06931 1.07403 1.26773 0.25544 0.32747 0.40000 1.15928 0.83092 0.82719 0.73883 0.95625 1.06841 1.03449 0.13195 0.27550 0.20720 1.15968 0.83034 0.88173 0.73596 0.92044 0.98043 1.05214 -0.10226 0.28257 0.30570 1.17426 0.81380 0.75129 0.44747 0.90060 0.86347 0.88203 0.00043 0.05583 -0.03561 1.17449 0.81417 0.78518 0.27353 0.92325 0.79841 0.79799 -0.00773 0.10974 0.11933 1.17424 0.81417 0.72668 0.71742 0.77852 0.94081 0.94488 0.05359 0.16840 0.19339 1.17444 0.81383 0.78973 0.19367 0.90047 0.79480 0.83268 0.09409 0.12353 0.10780 1.17436 0.81386 0.76447 0.38834 0.90356 0.82392 0.86282 -0.03038 0.15067 0.09427 1.17434 0.81392 0.75301 0.55301 0.90184 0.84147 0.88720 -0.03611 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-7619.3026 -1049.5461 -1305.3824 160.7834 -613.1957 140.1267 188.8473 -645.0948 205.2648 -1425.7032 -1417.2947 -379.2443 91.4311 -187.6904 56.4971 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 0 312.0546999999998 AuxInfo=1/0/N:19,13,18,17,14,12,9,8,16,7,11,15,10,1,6,5,4,3,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:32BrOO1O1NN2C3C3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;s5s6;s5;s3s5s7;s6s7;s7;s8;s11;s2s4s9;s1s12;s14s16;s2;s18;s9;s9;s12;s13;s13;s13;s14;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.094744 0.000000 5.614767 3.705092 0.000000 9.903229 2.337206 4.690029 0.000000 6.657712 2.720624 2.350696 3.693724 0.000000 6.189095 4.185536 4.172040 5.589748 2.407096 0.000000 4.242351 4.328277 2.431994 5.921493 2.442283 2.482800 0.000000 6.944494 3.261963 3.641299 4.337567 1.410607 1.326130 2.800193 0.000000 7.875889 2.421135 2.736355 2.450210 1.473236 3.748588 3.783139 2.518808 0.000000 5.409790 3.382397 1.266814 4.649283 1.437535 2.907189 1.470821 2.495513 2.466903 0.000000 4.784902 4.632435 3.693347 6.273374 2.766756 1.404727 1.430146 2.346419 4.239146 2.506691 0.000000 2.917273 5.390049 2.908457 7.049961 3.755707 3.774633 1.419483 4.218910 4.962069 2.498152 2.478337 0.000000 8.431979 3.566153 4.857118 4.048739 2.507207 2.439549 4.309457 1.509439 2.901906 3.853891 3.733515 5.728319 0.000000 4.240941 5.883654 4.884934 7.648376 4.189744 2.434247 2.457200 3.637606 5.661926 3.802877 1.423073 2.845965 4.872931 0.000000 8.688954 1.385432 3.654860 1.251338 2.540307 4.468281 4.690950 3.267686 1.531464 3.469438 5.056701 5.835243 3.309437 6.429271 0.000000 1.960735 6.466194 4.304477 8.264523 4.865914 4.228741 2.424785 5.014408 6.189402 3.771121 2.824307 1.399395 6.488584 2.439814 7.025581 0.000000 2.924207 6.692977 5.134477 8.541905 5.056914 3.723058 2.826286 4.799332 6.498788 4.297090 2.453540 2.462858 6.146686 1.403305 7.295869 1.421530 0.000000 9.121744 1.501266 5.021855 2.791287 4.212944 5.414991 5.641488 4.595995 3.816242 4.803982 5.879706 6.595111 4.669587 7.009004 2.458137 7.590000 7.787258 0.000000 10.003625 2.493278 6.183158 3.372091 4.874702 5.586548 6.409213 4.838027 4.568212 5.726303 6.317805 7.495408 4.514832 7.353030 3.237159 8.353682 8.304650 1.530125 0.000000 7.689241 2.973028 2.171098 2.872595 2.074234 4.476965 3.897601 3.380450 1.107389 2.437731 4.678573 4.843788 3.965265 6.077447 2.137381 6.178244 6.716071 4.291059 5.294116 0.000000 8.634622 3.266880 3.606083 2.642133 2.139614 4.073254 4.499176 2.788240 1.101259 3.285000 4.772571 5.730826 2.721628 6.171047 2.145511 6.904548 7.107985 4.547717 5.059973 1.789630 0.000000 3.057516 5.562600 2.587781 7.087192 4.107746 4.648667 2.169197 4.863279 5.077702 2.691463 3.458158 1.093693 6.349788 3.939375 5.935287 2.191278 3.466712 6.732535 7.807196 4.724004 5.899625 0.000000 8.970367 4.173224 5.078068 4.090516 2.842670 3.177499 4.826014 2.180598 2.908451 4.209333 4.386344 6.223402 1.105872 5.554751 3.550513 7.056037 6.788400 5.321502 5.230271 3.892373 2.322798 6.763371 0.000000 8.977227 2.927458 5.075363 3.306984 2.834823 3.185757 4.830310 2.178378 2.853043 4.207028 4.393225 6.228212 1.104928 5.563308 2.719832 7.062731 6.796605 3.805985 3.503605 3.958376 2.782069 6.766712 1.784594 0.000000 8.668535 4.397322 5.725016 5.033547 3.398226 2.480026 4.770574 2.119694 3.982571 4.613633 3.883633 6.154710 1.098901 4.768769 4.323274 6.707901 6.134792 5.360215 4.972459 5.031493 3.795411 6.909007 1.791167 1.791726 0.000000 5.104668 6.392329 5.828998 8.117484 4.799018 2.632921 3.440793 3.953816 6.245847 4.671384 2.167585 3.939441 4.935768 1.093626 6.942820 3.441843 2.180601 7.441323 7.570544 6.798317 6.645342 5.032691 5.648281 5.657978 4.586529 0.000000 3.014723 7.695324 6.207160 9.590883 6.122826 4.605073 3.919915 5.768867 7.574274 5.390725 3.447456 3.446748 7.044552 2.172898 8.345970 2.185222 1.093716 8.725691 9.173507 7.808888 8.160500 4.366303 7.701702 7.710707 6.915815 2.524149 0.000000 8.626844 2.054445 5.061681 3.773879 4.582527 5.604652 5.545788 4.990818 4.435137 4.886903 5.848698 6.319114 5.313583 6.849817 3.268630 7.230628 7.481091 1.100993 2.198155 4.789096 5.305319 6.425903 6.069082 4.561179 5.933012 7.329860 8.369442 0.000000 9.807529 2.124157 5.315041 2.471894 4.753055 6.273303 6.337464 5.325826 4.040554 5.321252 6.723012 7.246471 5.329065 7.920958 2.574549 8.341847 8.656767 1.103943 2.191959 4.337079 4.701617 7.247898 5.811795 4.436250 6.119247 8.409757 9.629756 1.810607 0.000000 10.759532 3.445634 7.104343 4.190960 5.943202 6.599676 7.360918 5.917713 5.610717 6.714849 7.280502 8.369942 5.586106 8.241908 4.214364 9.187218 9.142792 2.166157 1.105662 6.267315 6.112239 8.649476 6.300697 4.563580 5.974768 8.435505 9.968425 2.533330 2.559262 0.000000 10.614577 2.812286 6.437787 2.915098 4.922649 5.744410 6.776547 4.840597 4.405359 5.973556 6.643787 7.968900 4.216963 7.759389 3.076004 8.884920 8.806947 2.183591 1.103084 5.204901 4.668440 8.287121 4.758664 3.122846 4.707175 7.934858 9.706708 3.112320 2.513055 1.786657 0.000000 9.505396 2.722059 6.191807 4.040712 4.693733 4.930657 5.992206 4.390361 4.711543 5.540010 5.696460 7.096478 4.107081 6.606195 3.629430 7.811959 7.608424 2.183644 1.103797 5.540250 5.210008 7.546066 4.982823 3.205717 4.369820 6.719399 8.414201 2.554215 3.108554 1.788027 1.799657 0.000000 0.6333980 0.1214568 0.1162904 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= 210 211 212 212 212 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9730 NPrTT= 49564 LenC2= 8807 LenP2D= 28633. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 217 RedAO= T EigKep= 6.04D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 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= 212 212 212 212 212 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -850.297769106127 -850.052031863890 0.245737242237 -850.539345716532 -0.487313852642 -850.557402149603 -0.018056433071 -850.682154976328 -0.124752826725 -850.691965193324 -0.009810216995 -850.693423461209 -0.001458267885 -850.693627228267 -0.000203767057 -850.693635371634 -0.000008143367 -850.693636500364 -0.000001128730 -850.693636654077 -0.000000153713 -850.693636676015 -0.000000021937 -850.693636679793 -0.000000003778 -850.693636680251 -0.000000000458 -850.693636680314 -0.000000000062 -850.693636680295 0.000000000019 -850.693636680 16 8.385772300369e+02 -4.737704232251e+03 1.669458925760e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=285086523. IVT= 162485 IEndB= 162485 NGot= 939524096 MDV= 659617581 LenX= 659617581 LenY= 659570051 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= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.45504529e-01 7.75790001e-01 -1.40311375e+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 35 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016175280 -0.010271127 0.007936937 0.017558661 0.005697972 -0.004208145 -0.010113098 -0.046494859 0.059650860 -0.053209653 -0.030063818 0.031539495 0.001662901 0.009543428 -0.011990656 0.004230985 0.003255434 -0.007509261 0.002438617 -0.003343323 0.002659291 0.007727754 -0.006702050 0.009715513 0.003217723 0.004100231 0.021026794 0.000072092 0.041310342 -0.048499325 -0.011106901 0.008153572 -0.006154383 -0.010258987 -0.005393244 0.009672357 -0.009416488 0.006893138 -0.014163664 -0.010543191 0.007100709 -0.005606426 0.039404615 0.024842503 -0.015340412 -0.000368000 0.004300593 -0.005195543 0.014802369 -0.002924686 -0.000699810 0.007167815 -0.005767775 -0.006438302 -0.012352735 0.001086896 -0.000367851 0.001577553 0.004266480 -0.016605426 0.003648033 -0.005505567 -0.002697779 -0.000035272 0.000939761 -0.001099931 -0.002972986 0.002108877 0.004307756 0.001521778 0.002193579 0.003895458 0.004489388 -0.003422945 0.005300947 -0.000864518 0.000620334 -0.000521108 0.000540247 -0.000259017 0.000152703 -0.006225493 -0.004729649 -0.001357147 -0.001441823 -0.000595731 -0.002101970 -0.000731127 -0.003701089 -0.003664500 0.000124461 -0.001174631 0.001607601 0.003280000 0.003935663 -0.003244070 0.059650860 0.014776965 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -850.709754056779 -850.709842231322 -0.000088174543 -850.709839214577 0.000003016745 -850.709843034496 -0.000003819920 -850.709843082016 -0.000000047520 -850.709843116685 -0.000000034669 -850.709843120855 -0.000000004170 -850.709843121087 -0.000000000232 -850.709843121133 -0.000000000045 -850.709843121126 0.000000000007 -850.709843121 10 8.379061818063e+02 -4.722180575072e+03 1.662041701174e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=285086523. IVT= 162485 IEndB= 162485 NGot= 939524096 MDV= 659617581 LenX= 659617581 LenY= 659570051 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= 23653 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.823928 -18.778244 -18.756729 -14.080218 -14.011525 -10.049279 -10.024690 -10.007541 -9.976021 -9.970602 -9.970237 -9.965621 -9.942868 -9.938333 -9.934416 -9.929367 -9.919214 -9.907164 -1.026560 -0.976660 -0.949151 -0.921199 -0.856157 -0.809781 -0.760837 -0.731917 -0.718918 -0.711605 -0.689309 -0.665103 -0.615556 -0.603042 -0.586401 -0.563167 -0.525682 -0.521475 -0.502495 -0.468912 -0.463080 -0.444274 -0.440928 -0.430299 -0.425503 -0.410274 -0.406992 -0.401860 -0.396912 -0.395637 -0.388993 -0.376051 -0.370149 -0.363081 -0.353951 -0.346752 -0.340967 -0.340360 -0.337456 -0.330512 -0.309316 -0.293997 -0.273780 -0.261357 -0.258216 -0.251873 -0.242412 -0.232678 -0.231460 -0.212735 -0.093143 -0.083119 -0.063418 -0.053070 -0.028649 0.003019 0.030276 0.043607 0.052130 0.054646 0.057996 0.076277 0.087276 0.091630 0.097534 0.108248 0.109100 0.114164 0.122785 0.131286 0.135178 0.140686 0.148362 0.158597 0.161624 0.164807 0.165947 0.175378 0.178996 0.184056 0.193182 0.194751 0.201493 0.225233 0.232115 0.236522 0.239984 0.247420 0.252480 0.254880 0.267266 0.273636 0.276889 0.284722 0.292632 0.297259 0.302378 0.312446 0.320954 0.328866 0.335767 0.339991 0.341682 0.350272 0.353864 0.359784 0.364957 0.369770 0.374302 0.392031 0.393692 0.396377 0.400275 0.418177 0.421124 0.434828 0.441215 0.451261 0.454378 0.463750 0.468449 0.480947 0.489838 0.499428 0.504805 0.515073 0.528676 0.532082 0.585184 0.600587 0.603432 0.608453 0.635564 0.656343 0.680024 0.687293 0.699971 0.714435 0.736818 0.760358 0.776078 0.786274 0.804463 0.809637 0.835995 0.840386 0.854052 0.863663 0.878062 0.895818 0.914609 0.933568 0.941621 0.949053 0.954749 0.996636 1.001823 1.020242 1.034105 1.053854 1.066381 1.071965 1.076260 1.103000 1.114129 1.128646 1.146333 1.164256 1.182005 1.216527 1.255251 1.264197 1.315107 1.332299 1.410535 1.439629 1.513955 1.661044 1.686532 1.740274 7.613510 22.275245 22.383715 22.426933 22.472640 22.477913 22.550654 22.572701 22.594480 22.600400 22.625686 22.661148 22.684284 22.760909 31.481095 31.539794 41.493751 41.521593 41.558211 29.115671 29.116973 29.117304 22.044889 22.045024 15.957109 15.955526 15.957395 15.957024 15.959674 15.955438 15.953856 15.951784 15.954944 15.953388 15.954031 15.954541 15.956805 2.478653 2.314915 2.815202 2.122650 1.977130 1.463317 1.072948 1.600649 1.484283 1.516157 1.625668 1.562436 1.690284 1.648083 1.612632 1.580705 1.590999 1.451013 1.574541 1.345381 1.464786 1.335683 1.421231 1.305690 1.459310 1.896963 1.326012 1.326351 1.447812 1.392072 1.127582 1.555351 1.600730 1.360585 1.240279 1.524779 1.400602 1.484407 1.488012 1.302684 1.852015 1.279888 2.321574 0.767720 1.505048 1.430140 2.022612 2.037499 2.302693 1.583957 1.718838 1.622489 2.292561 1.463626 1.825704 1.850244 2.067989 0.311604 0.285046 0.662213 0.990573 1.514905 1.551183 1.400422 1.382397 1.784363 1.692011 1.298714 1.316671 1.599613 1.153317 1.367594 1.484570 1.259638 1.305839 1.287115 1.286013 1.438723 1.569973 1.343182 1.527768 1.410099 1.608461 1.370526 1.948470 1.707241 1.670985 1.615681 1.659293 1.610275 1.583853 1.551316 1.429261 1.468465 1.855824 1.567344 1.623624 1.646252 1.631596 1.685847 1.864932 1.867805 1.660933 1.632032 1.936232 1.907606 1.523419 1.629204 1.760191 2.161057 1.734859 1.924670 2.190748 1.861388 1.918117 2.519271 2.057946 1.669390 1.612673 2.554461 2.332188 2.003484 2.265045 1.804990 2.405802 2.543230 2.140016 1.918870 2.841339 2.533665 2.270519 2.975093 2.123821 2.232400 2.178674 2.341421 2.198583 2.589353 2.456746 2.370938 2.647340 2.523309 2.583012 2.530050 2.677603 2.666704 2.794230 2.896298 2.517455 2.807313 2.851927 2.945957 2.868496 2.800572 2.895899 2.830456 2.872639 2.800576 2.822168 2.801002 2.647490 2.641648 2.859982 2.665642 2.853588 2.756452 2.976996 2.648364 2.689746 2.799805 2.798061 2.891008 3.054374 2.991245 3.164686 3.899552 3.735431 5.127542 5.160166 5.296760 3.402879 57.406297 57.403852 57.406236 57.405932 57.405605 57.400287 57.391535 57.399035 57.384926 57.387980 57.398354 57.395879 57.382491 80.073722 80.068547 105.848446 105.842832 105.841897 8.379061818063D+02 PT5290S 2017-11-29T00:52:47.000+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 Br O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H 0.033211 -0.271047 -0.220961 -0.196049 -0.230018 -0.046730 0.146441 0.211635 -0.512112 0.174950 0.054141 -0.257628 -0.804165 -0.343862 0.290077 -0.267262 -0.142176 -0.257419 -0.681442 0.303316 0.256197 0.284102 0.225342 0.273213 0.274328 0.270508 0.255430 0.225883 0.237239 0.230704 0.261097 0.223059 0.00000 -10.04928 -10.02469 -10.00754 -9.97602 -9.97060 -9.97024 -9.96562 -9.94287 -9.93833 -9.93442 -9.92937 -9.91921 -9.90716 -1.02656 -0.97666 -0.94915 -0.92120 -0.85616 -0.80978 -0.76084 -0.73192 -0.71892 -0.71161 -0.68931 -0.66510 -0.61556 -0.60304 -0.58640 -0.56317 -0.52568 -0.52147 -0.50249 -0.46891 -0.46308 -0.44427 -0.44093 -0.43030 -0.42550 -0.41027 -0.40699 -0.40186 -0.39691 -0.39564 -0.38899 -0.37605 -0.37015 -0.36308 -0.35395 -0.34675 -0.34097 -0.34036 -0.33746 -0.33051 -0.30932 -0.29400 -0.27378 -0.26136 -0.25822 -0.25187 -0.24241 -0.23268 -0.23146 -0.21273 -0.09314 -0.08312 -0.06342 -0.05307 -0.02865 0.00302 0.03028 0.04361 0.05213 0.05465 0.05800 0.07628 0.08728 0.09163 0.09753 0.10825 0.10910 0.11416 0.12278 0.13129 0.13518 0.14069 0.14836 0.15860 0.16162 0.16481 0.16595 0.17538 0.17900 0.18406 0.19318 0.19475 0.20149 0.22523 0.23211 0.23652 0.23998 0.24742 0.25248 0.25488 0.26727 0.27364 0.27689 0.28472 0.29263 0.29726 0.30238 0.31245 0.32095 0.32887 0.33577 0.33999 0.34168 0.35027 0.35386 0.35978 0.36496 0.36977 0.37430 0.39203 0.39369 0.39638 0.40027 0.41818 0.42112 0.43483 0.44122 0.45126 0.45438 0.46375 0.46845 0.48095 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 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 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 O 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.21455 0.78659 1.10141 1.22963 1.32708 0.31689 0.43488 0.51135 0.01628 0.01744 0.02235 1.13241 0.85927 0.95244 0.89451 1.19181 1.12430 1.09691 0.38997 0.32341 0.28922 1.13252 0.85918 0.97221 0.86624 1.28179 1.06124 1.03392 0.43674 0.32869 0.28848 1.13254 0.85914 0.97716 0.85680 1.05498 1.14238 1.17677 0.21471 0.40790 0.41145 1.15925 0.83094 0.82755 0.72955 0.96847 1.05551 1.04530 0.13812 0.23769 0.22082 1.15973 0.83029 0.88554 0.74520 0.91624 0.99621 1.02821 -0.08452 0.27220 0.29616 1.17429 0.81381 0.75073 0.46232 0.89676 0.86584 0.86845 -0.00415 0.01922 -0.00827 1.17448 0.81419 0.78312 0.27943 0.91948 0.80916 0.79287 0.00765 0.10395 0.13814 1.17422 0.81414 0.73074 0.69983 0.78101 0.96239 0.93209 0.04502 0.18517 0.15565 1.17450 0.81387 0.78800 0.22070 0.88703 0.79068 0.82128 0.09444 0.11703 0.10584 1.17437 0.81387 0.76383 0.39618 0.89718 0.82885 0.85784 -0.02309 0.13632 0.10398 1.17436 0.81394 0.75437 0.56253 0.88935 0.85445 0.87538 -0.02834 0.18062 0.18044 1.17416 0.81426 0.72482 0.72590 0.90420 0.91015 0.93363 0.17008 0.19155 0.22339 1.17439 0.81400 0.75622 0.54865 0.89692 0.84932 0.86555 0.03897 0.18649 0.21044 1.17465 0.81400 0.80880 0.23425 0.87735 0.77331 0.78461 0.04997 0.12002 0.09525 1.17452 0.81399 0.74496 0.69880 0.83120 0.82298 0.87279 0.01559 0.13860 0.13270 1.17441 0.81407 0.75867 0.52340 0.94332 0.82354 0.83976 0.14223 0.05846 0.07520 1.17446 0.81419 0.75232 0.60940 0.88483 0.84208 0.84356 0.14238 0.12085 0.07197 1.17422 0.81441 0.72740 0.67785 0.92694 0.91191 0.88141 0.21051 0.19932 0.14260 0.49321 0.20578 0.50735 0.22810 0.50553 0.20529 0.50583 0.26005 0.50684 0.24066 0.50521 0.21929 0.51074 0.22146 0.51170 0.23179 0.51510 0.25226 0.51003 0.25042 0.50632 0.26818 0.50849 0.24631 0.50805 0.26134 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Br O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H 0.021569 -0.254257 -0.261020 -0.233834 -0.213204 -0.045259 0.160998 0.177529 -0.480254 0.186632 0.050675 -0.257116 -0.772137 -0.340963 0.267792 -0.246127 -0.153071 -0.256041 -0.666571 0.301001 0.264551 0.289178 0.234121 0.252497 0.275503 0.267804 0.256510 0.232632 0.239550 0.225496 0.245205 0.230607 0.00000 -6.18497443e-01 5.79799936e-01 -1.26875472e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5721 1.4737 -3.2249 3.8785 -124.5531 -116.2246 -120.5530 3.6605 3.5628 6.6528 -4.1095 4.2190 -0.1095 3.6605 3.5628 6.6528 -107.0094 47.3630 -48.0852 -85.2020 19.3033 -69.6764 -68.0263 19.9480 -16.6179 -20.2173 -7624.8536 -1247.7643 -1181.6976 377.4683 -398.2548 262.3251 140.9743 -440.5421 152.0680 -1352.2648 -1334.6618 -391.5153 44.5242 -117.6386 108.7277 0 -850.7098431 6.123E-9 2.23E-5 -3.0553198,3.1367185,-0.0813986,2.7215119,2.6488605,4.9462218 C01 [X(C13H13Br1N2O3)] -0.6184974 0.5797999 -1.2687547 @ -0.000000961 0.000008508 -0.000017536 0.000019006 0.000019186 0.000038479 -0.000000190 -0.000041838 0.000056506 -0.000059928 0.000009741 0.000037207 -0.000042318 -0.000003401 0.000030346 -0.000000639 -0.000000977 -0.000006673 0.000027577 -0.000006111 -0.000003081 0.000012132 -0.000017570 -0.000009916 -0.000003856 0.000011953 -0.000082671 0.000011744 0.000042069 -0.000059024 -0.000001479 0.000007114 -0.000000284 -0.000010734 0.000003050 -0.000003229 -0.000007111 0.000006703 0.000029259 -0.000009976 0.000003865 -0.000004674 0.000092908 -0.000029293 -0.000038941 0.000004798 0.000010746 -0.000016611 0.000005656 0.000000787 -0.000007920 -0.000029471 0.000006085 -0.000025408 -0.000006106 -0.000009568 0.000022220 -0.000005411 -0.000011019 0.000025014 0.000003010 -0.000008973 0.000020915 0.000005770 0.000000720 -0.000006028 -0.000014149 -0.000014261 0.000009709 -0.000007903 -0.000002221 0.000007860 0.000002262 0.000005144 0.000007336 -0.000002812 0.000008000 -0.000003671 0.000002375 0.000012526 -0.000009237 0.000003804 -0.000003717 -0.000004543 0.000005945 -0.000010744 0.000006290 0.000006752 -0.000009420 0.000015743 -0.000003014 0.000011491 0.000010948 0.000002316 0.000001424 -0.000018385 312.0546999999998 AuxInfo=1/0/N:19,13,18,17,14,12,9,8,16,7,11,15,10,1,6,5,4,3,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:32BrOO1O1NN2C3C3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;s5s6;s5;s3s5s7;s6s7;s7;s8;s11;s2s4s9;s1s12;s14s16;s2;s18;s9;s9;s12;s13;s13;s13;s14;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000218588 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H13BrN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.0546999999998 0 1 AuxInfo=1/0/N:19,13,18,17,14,12,9,8,16,7,11,15,10,1,6,5,4,3,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:32BrOO1O1NN2C3C3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;s5s6;s5;s3s5s7;s6s7;s7;s8;s11;s2s4s9;s1s12;s14s16;s2;s18;s9;s9;s12;s13;s13;s13;s14;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3678.inp" -scrdir="/scratch/" chk=000218588-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000218588 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 79 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000195 0.000053 0.121238 0.030524 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.695878e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1371.5228529526 217 503 217 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.0546999999998 AuxInfo=1/0/N:19,13,18,17,14,12,9,8,16,7,11,15,10,1,6,5,4,3,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:32BrOO1O1NN2C3C3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;s5s6;s5;s3s5s7;s6s7;s7;s8;s11;s2s4s9;s1s12;s14s16;s2;s18;s9;s9;s12;s13;s13;s13;s14;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.094745 0.000000 5.614767 3.705092 0.000000 9.903229 2.337206 4.690029 0.000000 6.657713 2.720623 2.350696 3.693724 0.000000 6.189095 4.185536 4.172041 5.589748 2.407097 0.000000 4.242351 4.328277 2.431994 5.921493 2.442284 2.482800 0.000000 6.944494 3.261962 3.641299 4.337567 1.410607 1.326130 2.800194 0.000000 7.875890 2.421135 2.736355 2.450209 1.473236 3.748589 3.783140 2.518809 0.000000 5.409790 3.382397 1.266814 4.649283 1.437536 2.907189 1.470821 2.495513 2.466903 0.000000 4.784902 4.632434 3.693347 6.273374 2.766756 1.404727 1.430146 2.346418 4.239146 2.506691 0.000000 2.917273 5.390049 2.908456 7.049960 3.755707 3.774633 1.419483 4.218910 4.962069 2.498152 2.478337 0.000000 8.431979 3.566153 4.857118 4.048738 2.507206 2.439550 4.309457 1.509439 2.901906 3.853891 3.733514 5.728318 0.000000 4.240941 5.883654 4.884934 7.648376 4.189744 2.434247 2.457200 3.637606 5.661927 3.802877 1.423073 2.845965 4.872931 0.000000 8.688954 1.385433 3.654860 1.251338 2.540306 4.468281 4.690951 3.267686 1.531464 3.469438 5.056701 5.835243 3.309437 6.429271 0.000000 1.960736 6.466194 4.304477 8.264522 4.865914 4.228741 2.424784 5.014408 6.189401 3.771120 2.824307 1.399395 6.488583 2.439814 7.025581 0.000000 2.924208 6.692976 5.134476 8.541905 5.056914 3.723057 2.826285 4.799332 6.498788 4.297090 2.453540 2.462859 6.146685 1.403305 7.295869 1.421530 0.000000 9.121744 1.501266 5.021855 2.791286 4.212944 5.414992 5.641489 4.595995 3.816242 4.803982 5.879706 6.595111 4.669588 7.009004 2.458137 7.590000 7.787258 0.000000 10.003625 2.493277 6.183157 3.372091 4.874702 5.586549 6.409213 4.838027 4.568212 5.726303 6.317805 7.495407 4.514832 7.353030 3.237159 8.353681 8.304649 1.530125 0.000000 7.689241 2.973028 2.171098 2.872595 2.074234 4.476965 3.897601 3.380450 1.107388 2.437731 4.678572 4.843787 3.965265 6.077446 2.137381 6.178242 6.716070 4.291059 5.294116 0.000000 8.634622 3.266880 3.606083 2.642132 2.139614 4.073255 4.499177 2.788240 1.101259 3.285000 4.772571 5.730827 2.721628 6.171047 2.145511 6.904548 7.107985 4.547716 5.059973 1.789630 0.000000 3.057516 5.562600 2.587781 7.087192 4.107747 4.648667 2.169197 4.863279 5.077702 2.691463 3.458158 1.093693 6.349788 3.939375 5.935287 2.191278 3.466712 6.732536 7.807197 4.724004 5.899625 0.000000 8.970367 4.173223 5.078067 4.090516 2.842669 3.177499 4.826013 2.180598 2.908451 4.209332 4.386343 6.223401 1.105871 5.554751 3.550512 7.056036 6.788399 5.321502 5.230271 3.892372 2.322798 6.763370 0.000000 8.977227 2.927458 5.075363 3.306984 2.834823 3.185758 4.830310 2.178377 2.853043 4.207028 4.393225 6.228212 1.104928 5.563308 2.719832 7.062730 6.796604 3.805985 3.503605 3.958376 2.782069 6.766712 1.784594 0.000000 8.668535 4.397322 5.725016 5.033547 3.398226 2.480027 4.770575 2.119694 3.982572 4.613634 3.883633 6.154710 1.098902 4.768769 4.323275 6.707901 6.134792 5.360215 4.972460 5.031493 3.795411 6.909008 1.791167 1.791727 0.000000 5.104668 6.392328 5.828999 8.117484 4.799018 2.632921 3.440793 3.953816 6.245848 4.671384 2.167586 3.939441 4.935768 1.093626 6.942820 3.441843 2.180601 7.441323 7.570544 6.798317 6.645342 5.032691 5.648282 5.657978 4.586530 0.000000 3.014724 7.695324 6.207161 9.590883 6.122826 4.605073 3.919915 5.768868 7.574275 5.390725 3.447456 3.446748 7.044552 2.172898 8.345970 2.185223 1.093716 8.725692 9.173507 7.808888 8.160501 4.366303 7.701702 7.710708 6.915816 2.524149 0.000000 8.626845 2.054446 5.061681 3.773879 4.582528 5.604653 5.545789 4.990818 4.435138 4.886904 5.848698 6.319114 5.313584 6.849817 3.268631 7.230628 7.481091 1.100993 2.198155 4.789096 5.305319 6.425904 6.069082 4.561179 5.933013 7.329860 8.369443 0.000000 9.807528 2.124157 5.315041 2.471894 4.753054 6.273303 6.337464 5.325826 4.040553 5.321252 6.723011 7.246470 5.329064 7.920957 2.574549 8.341846 8.656767 1.103942 2.191958 4.337078 4.701617 7.247898 5.811794 4.436250 6.119247 8.409756 9.629756 1.810607 0.000000 10.759533 3.445634 7.104343 4.190960 5.943202 6.599677 7.360918 5.917713 5.610717 6.714849 7.280502 8.369942 5.586107 8.241908 4.214365 9.187218 9.142792 2.166158 1.105662 6.267316 6.112239 8.649477 6.300697 4.563580 5.974768 8.435505 9.968425 2.533330 2.559263 0.000000 10.614577 2.812286 6.437787 2.915097 4.922648 5.744411 6.776547 4.840596 4.405358 5.973555 6.643786 7.968899 4.216964 7.759388 3.076004 8.884920 8.806947 2.183591 1.103084 5.204901 4.668439 8.287121 4.758663 3.122846 4.707175 7.934858 9.706708 3.112320 2.513055 1.786657 0.000000 9.505397 2.722058 6.191807 4.040712 4.693733 4.930658 5.992206 4.390361 4.711543 5.540010 5.696459 7.096478 4.107081 6.606195 3.629431 7.811959 7.608424 2.183644 1.103797 5.540250 5.210007 7.546067 4.982823 3.205717 4.369820 6.719399 8.414201 2.554215 3.108554 1.788027 1.799656 0.000000 C13H13BrN2O3 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 0 312.0546999999998 AuxInfo=1/0/N:19,13,18,17,14,12,9,8,16,7,11,15,10,1,6,5,4,3,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:32BrOO1O1NN2C3C3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;s5s6;s5;s3s5s7;s6s7;s7;s8;s11;s2s4s9;s1s12;s14s16;s2;s18;s9;s9;s12;s13;s13;s13;s14;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6333979 0.1214568 0.1162904 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= 9730 NPrTT= 49564 LenC2= 8807 LenP2D= 28633. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 217 RedAO= T EigKep= 6.04D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 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= 210 210 210 210 210 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -850.312687989578 -849.968408173507 0.344279816071 -850.556327651701 -0.587919478194 -850.556044529975 0.000283121726 -850.641028427717 -0.084983897742 -850.707788416435 -0.066759988718 -850.709392666162 -0.001604249727 -850.709805162798 -0.000412496636 -850.709826382222 -0.000021219425 -850.709830521165 -0.000004138943 -850.709831513510 -0.000000992345 -850.709831728597 -0.000000215087 -850.709831751251 -0.000000022654 -850.709831753319 -0.000000002068 -850.709831753550 -0.000000000231 -850.709831753581 -0.000000000031 -850.709831753599 -0.000000000017 -850.709831754 17 8.379063312078e+02 -4.722180880431e+03 1.662041864517e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=285086879. IVT= 162841 IEndB= 162841 NGot= 402653184 MDV= 122746313 LenX= 122746313 LenY= 122698783 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= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652643 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=284933788. 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= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 97 vectors produced by pass 0 Test12= 1.02D-14 1.01D-09 XBig12= 5.80D+02 1.63D+01. AX will form 97 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.02D-14 1.01D-09 XBig12= 1.71D+02 3.75D+00. 96 vectors produced by pass 2 Test12= 1.02D-14 1.01D-09 XBig12= 8.57D-01 1.91D-01. 96 vectors produced by pass 3 Test12= 1.02D-14 1.01D-09 XBig12= 1.06D-03 4.17D-03. 74 vectors produced by pass 4 Test12= 1.02D-14 1.01D-09 XBig12= 2.35D-07 5.15D-05. 14 vectors produced by pass 5 Test12= 1.02D-14 1.01D-09 XBig12= 1.94D-11 5.95D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.01D-09 XBig12= 3.23D-15 4.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 475 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.429 15.266 160.976 -25.319 18.791 122.989 486.600 29.063 344.320 -78.263 74.260 218.902 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2343.400S 2017-11-29T01:03:02.000+01:00 -18.82391 -18.77825 -18.75673 -14.08022 -14.01152 -10.04928 -10.02469 -10.00755 -9.97602 -9.97060 -9.97023 -9.96561 -9.94286 -9.93833 -9.93441 -9.92936 -9.91922 -9.90716 -1.02656 -0.97666 -0.94915 -0.92120 -0.85615 -0.80978 -0.76084 -0.73192 -0.71892 -0.71161 -0.68931 -0.66510 -0.61555 -0.60304 -0.58640 -0.56317 -0.52568 -0.52147 -0.50249 -0.46891 -0.46308 -0.44427 -0.44093 -0.43030 -0.42550 -0.41027 -0.40699 -0.40186 -0.39691 -0.39564 -0.38899 -0.37605 -0.37015 -0.36308 -0.35395 -0.34675 -0.34097 -0.34036 -0.33745 -0.33051 -0.30932 -0.29400 -0.27377 -0.26136 -0.25822 -0.25187 -0.24241 -0.23267 -0.23146 -0.21273 -0.09314 -0.08312 -0.06342 -0.05307 -0.02865 0.00302 0.03028 0.04360 0.05213 0.05465 0.05801 0.07628 0.08727 0.09163 0.09754 0.10826 0.10911 0.11417 0.12280 0.13131 0.13519 0.14069 0.14837 0.15861 0.16163 0.16481 0.16594 0.17539 0.17899 0.18406 0.19321 0.19476 0.20149 0.22524 0.23214 0.23651 0.24000 0.24744 0.25250 0.25489 0.26727 0.27364 0.27691 0.28472 0.29263 0.29727 0.30238 0.31246 0.32096 0.32887 0.33577 0.34002 0.34170 0.35027 0.35388 0.35978 0.36493 0.36978 0.37429 0.39202 0.39371 0.39639 0.40028 0.41819 0.42114 0.43483 0.44123 0.45123 0.45438 0.46375 0.46844 0.48096 0.48984 0.49944 0.50479 0.51509 0.52868 0.53206 0.58516 0.60058 0.60343 0.60846 0.63557 0.65632 0.68001 0.68731 0.70000 0.71442 0.73683 0.76039 0.77608 0.78627 0.80447 0.80965 0.83600 0.84039 0.85406 0.86366 0.87807 0.89583 0.91459 0.93356 0.94162 0.94903 0.95475 0.99669 1.00184 1.02023 1.03412 1.05389 1.06639 1.07197 1.07625 1.10299 1.11412 1.12867 1.14636 1.16425 1.18201 1.21654 1.25526 1.26416 1.31514 1.33230 1.41053 1.43966 1.51392 1.66104 1.68652 1.74026 7.61353 22.27525 22.38372 22.42693 22.47264 22.47792 22.55066 22.57270 22.59448 22.60040 22.62568 22.66115 22.68429 22.76091 31.48110 31.53980 41.49376 41.52159 41.55821 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Br O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H 0.021590 -0.254271 -0.261076 -0.233774 -0.213216 -0.045278 0.160968 0.177273 -0.480161 0.186782 0.050954 -0.257220 -0.772101 -0.341005 0.267699 -0.246187 -0.153089 -0.256015 -0.666406 0.300981 0.264524 0.289222 0.234126 0.252503 0.275513 0.267818 0.256505 0.232613 0.239540 0.225477 0.245159 0.230552 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br O O O N N C C C C C C C C C C C C C 0.021590 -0.254271 -0.261076 -0.233774 -0.213216 -0.045278 0.160968 0.177273 0.085344 0.186782 0.050954 0.032002 -0.009959 -0.073187 0.267699 -0.246187 0.103416 0.216139 0.034782 0.00000 8.76867781e-01 9.50955548e-01 8.09391546e-01 2.82429068e+02 1.52659645e+01 1.60976108e+02 -2.53186431e+01 1.87913323e+01 1.22988882e+02 -7.3499 -5.4039 0.0006 0.0008 0.0009 3.4936 22.5965 30.4385 37.4783 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.4970 30.1733 37.4503 60.8421 69.0019 90.7051 114.6495 133.9826 154.6535 162.8946 202.1831 207.9283 234.4837 269.6326 298.1129 317.1675 326.9619 345.0600 356.8631 379.6075 401.8758 442.4527 491.4736 510.1625 538.3548 554.5431 564.3298 609.5006 624.9828 650.8072 661.0301 697.9974 729.5754 768.5421 790.1322 819.0781 843.2383 847.9793 868.6794 894.9078 927.3712 976.9236 982.5512 1002.3956 1015.2561 1046.2091 1054.7806 1075.4953 1095.9255 1115.9644 1156.4935 1166.8534 1193.5068 1209.5028 1229.6069 1266.4364 1275.7711 1277.8701 1311.1274 1356.6315 1363.0333 1387.1416 1390.6743 1394.2815 1412.6888 1428.7439 1448.2530 1454.8283 1459.0910 1465.1187 1474.7610 1484.5947 1548.3545 1561.9157 1603.4235 1616.2847 1636.5221 2990.7138 2993.3476 3003.2284 3035.2999 3069.7025 3088.7936 3093.1355 3095.6904 3124.3727 3135.4809 3160.3574 3171.5439 3180.2281 5.8295 4.4586 5.5013 6.4609 3.7207 3.8854 5.3956 5.4532 6.4271 2.0850 1.4843 1.5127 6.3919 2.5367 4.3895 3.9720 4.1563 3.2713 5.3994 3.6917 3.8220 3.4657 5.8338 4.8709 3.8086 7.4673 4.8760 5.1971 3.9982 4.7809 6.4665 5.9916 4.8030 2.7108 3.7929 1.5435 1.6120 5.2953 3.5365 3.0898 1.4512 1.3528 4.1147 2.0392 2.9362 1.5675 2.0533 2.6337 2.1938 1.8544 1.6643 3.3272 4.1310 3.4874 1.9995 1.6130 1.9181 1.2122 1.7523 1.2995 1.8801 8.8158 1.2413 1.2918 3.6912 1.1147 1.8576 1.4154 1.1036 1.0451 1.0470 1.0522 8.2562 6.8956 7.7216 10.4348 9.7651 1.0393 1.0360 1.0643 1.0602 1.0971 1.0975 1.0958 1.1023 1.1071 1.0974 1.0886 1.0930 1.0978 0.0017 0.0024 0.0045 0.0141 0.0104 0.0188 0.0418 0.0577 0.0906 0.0326 0.0357 0.0385 0.2071 0.1087 0.2298 0.2354 0.2618 0.2295 0.4051 0.3134 0.3637 0.3997 0.8302 0.7469 0.6504 1.3530 0.9149 1.1375 0.9201 1.1931 1.6648 1.7199 1.5063 0.9434 1.3952 0.6101 0.6753 2.2434 1.5723 1.4579 0.7353 0.7607 2.3405 1.2072 1.7831 1.0109 1.3460 1.7949 1.5524 1.3607 1.3115 2.6691 3.4670 3.0058 1.7812 1.5242 1.8394 1.1662 1.7748 1.4091 2.0580 9.9943 1.4144 1.4796 4.3402 1.3406 2.2956 1.7650 1.3843 1.3217 1.3417 1.3663 11.6619 9.9115 11.6965 16.0609 15.4089 5.4770 5.4690 5.6557 5.7549 6.0909 6.1691 6.1770 6.2242 6.3677 6.3566 6.4058 6.4773 6.5417 0.1687 1.1130 1.2568 1.9334 0.9781 0.8550 0.4416 1.8226 0.9276 1.8357 0.3290 2.6087 2.2472 1.5672 3.7370 6.3162 4.9630 3.2062 4.7417 18.9117 2.6592 0.8118 6.4108 6.9493 12.8290 5.1672 7.3252 22.0856 6.6063 6.9914 12.5555 7.0068 13.9584 10.7009 1.4316 4.0865 48.6220 22.6374 23.3183 32.7999 8.8169 1.3572 11.1948 7.6915 86.9074 5.2581 16.7164 5.2548 21.2112 11.6055 9.1240 62.4161 167.3450 90.7277 3.9633 9.7806 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