Gaussian 09 GINC-KIMIK2031 CBGUSER 000031196 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.0332999999998 0 1 AuxInfo=1/0/N:17,15,16,14,9,8,12,11,10,13,7,1,6,5,3,2,4/CRV:1.3,4.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:32BrO1O1O1NNCCCC3C3CC3C3CCC3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s3s6s7;s1s8;s4s5s6;s9;s12;s5;s14;s8;s8;s9;s9;s12;s6;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23852.inp" -scrdir="/scratch/" chk=000031196.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000031196 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 12 12 14 14 15 15 15 16 16 16 17 17 12 10 11 13 10 13 16 11 13 23 8 9 10 11 12 18 19 14 20 21 15 22 17 24 25 26 27 28 29 30 31 32 1.9612 1.2323 1.2301 1.2339 1.4041 1.4083 1.4581 1.385 1.3931 1.0164 1.537 1.5395 1.5274 1.5198 1.5244 1.0999 1.0971 1.4924 1.0982 1.0981 1.5222 1.0892 1.3377 1.0863 1.0956 1.0925 1.0969 1.0936 1.094 1.0945 1.0846 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 10 10 13 11 11 13 8 8 8 9 9 10 7 7 7 12 12 18 7 7 7 14 14 20 2 2 5 3 3 6 1 1 1 8 8 15 4 4 5 9 9 17 12 12 12 25 25 26 5 5 5 28 28 29 14 14 31 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 13 16 16 13 23 23 9 10 11 10 11 11 12 18 19 18 19 19 14 20 21 20 21 21 5 7 7 6 7 7 8 15 22 15 22 22 5 6 6 17 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 32 124.809 117.6786 117.1091 127.6196 116.2423 116.0295 109.0404 109.8262 109.4044 107.3291 107.4081 113.7007 112.8844 108.0077 112.9696 108.3713 108.7713 105.4777 110.7668 110.7836 110.3329 110.5732 108.4916 105.7527 123.8829 121.6293 114.4154 122.4942 123.2043 114.1945 110.3024 107.8372 102.4015 111.2099 116.0684 108.4242 124.0467 120.7593 115.1354 123.6697 118.8951 117.217 112.2534 111.7317 110.9538 109.1033 106.7949 105.6773 111.0951 110.3709 108.1284 109.2589 109.1663 108.775 120.4359 121.5999 117.9639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 13 13 16 16 10 10 16 16 10 10 10 13 13 13 13 13 23 23 11 11 23 23 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 9 9 11 11 8 8 9 9 10 10 7 7 7 18 18 18 19 19 19 7 7 20 20 21 21 1 1 1 8 8 8 22 22 22 9 9 24 24 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 10 10 10 10 13 13 13 13 16 16 16 16 16 16 11 11 11 11 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 2 7 2 7 4 6 4 6 28 29 30 28 29 30 3 7 3 7 4 5 4 5 12 18 19 12 18 19 12 18 19 14 20 21 14 20 21 14 20 21 2 5 2 5 2 5 3 6 3 6 3 6 1 15 22 1 15 22 1 15 22 17 24 17 24 17 24 25 26 27 25 26 27 25 26 27 31 32 31 32 162.3858 -20.6703 -10.0943 166.8496 -177.2511 -0.0223 -4.7321 172.4966 -26.5198 -147.8761 93.2538 160.4135 39.0573 -79.8129 -170.9674 12.6841 5.0652 -171.2833 -178.1993 4.4727 5.7608 -171.5671 -166.9093 -47.1122 69.1547 -49.5622 70.2349 -173.4982 75.8894 -164.3135 -48.0466 -55.4321 -178.5182 64.7176 -174.3492 62.5648 -54.1994 63.0276 -60.0585 -176.8227 -23.9441 159.0357 94.4658 -82.5545 -146.8983 36.0814 28.2706 -155.4103 -89.9538 86.3653 151.4556 -32.2253 157.2928 -83.1095 41.4497 37.7052 157.3029 -78.1379 -76.4909 43.1068 167.666 -120.9208 64.603 2.2868 -172.1893 117.8364 -56.6397 72.5055 -164.5545 -46.9007 -48.5491 74.3908 -167.9553 -177.3134 -54.3735 63.2804 -177.3265 2.8655 -2.7646 177.4275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 192 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= 8646 NPrTT= 43458 LenC2= 8180 LenP2D= 27409. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 1.38D-03 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00262 0.00343 0.00475 0.00583 0.00677 0.00926 0.01244 0.01493 0.01694 0.01718 0.01841 0.02552 0.02911 0.02938 0.03334 0.03518 0.03923 0.04107 0.04174 0.04636 0.05117 0.05208 0.05505 0.05579 0.05869 0.06229 0.07616 0.07767 0.08487 0.09003 0.09423 0.10445 0.12240 0.13066 0.14529 0.15259 0.15843 0.15954 0.15980 0.15989 0.16000 0.16003 0.16024 0.16028 0.16113 0.16524 0.17192 0.17376 0.21924 0.22614 0.23136 0.23432 0.24560 0.24840 0.24976 0.25208 0.25434 0.26157 0.27978 0.29004 0.29993 0.30466 0.30970 0.33290 0.33795 0.33844 0.33899 0.33970 0.34077 0.34262 0.34304 0.34373 0.34468 0.34734 0.34926 0.35345 0.35453 0.35803 0.36731 0.37464 0.42095 0.43124 0.44957 0.45796 0.47190 0.58638 0.85859 0.89736 0.90898 RFO step: Lambda=-9.61008281D-08. 1 2 0.00080854 0.00000033 0.00000024 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.89800 2.38211 2.37318 2.37486 2.67523 2.67644 2.80536 2.65822 2.65930 1.93813 2.95257 3.02928 2.90819 2.89434 2.91315 2.08481 2.08522 2.85584 2.09167 2.09447 2.89243 2.08042 2.56167 2.07489 2.08339 2.09646 2.08325 2.07700 2.07788 2.08491 2.06942 2.07404 2.17039 2.07236 2.03956 2.23126 2.04234 2.00765 1.89926 1.94467 1.93949 1.81057 1.86294 1.99818 2.01318 1.88690 1.87413 1.88841 1.90414 1.89423 2.00251 1.90768 1.83237 1.91389 1.92475 1.87753 2.10484 2.11698 2.05792 2.10278 2.16397 2.01410 1.85282 1.88644 1.77480 2.03508 1.93684 1.95517 2.14352 2.12131 2.01799 2.16106 2.03890 2.08261 1.94626 1.92087 1.93360 1.88621 1.90204 1.87274 1.88649 1.89960 1.92986 1.94377 1.90436 1.89999 2.11940 2.12644 2.03735 3.04372 -0.18577 -0.05148 3.00221 3.13437 -0.03564 -0.05281 3.06036 -0.41570 -2.52922 1.66774 2.76881 0.65530 -1.43092 -3.00485 0.20727 0.06617 -3.00489 3.13636 0.02280 0.06415 -3.04941 -2.84134 -0.72543 1.31522 -0.85550 1.26041 -2.98212 1.39545 -2.77182 -0.73117 -1.05737 3.06810 1.05839 -3.12944 0.99603 -1.01368 1.03714 -1.12057 -3.13028 -0.61292 2.61722 1.42761 -1.62544 -2.83236 0.39778 0.59368 -2.62122 -1.47473 1.59355 2.81577 -0.39914 3.11803 -1.06317 1.20355 1.00293 3.10492 -0.91155 -1.05475 1.04723 -2.96924 -2.19177 0.98811 -0.03737 -3.14067 2.02706 -1.07625 1.15974 -3.03034 -0.96206 -0.92425 1.16886 -3.04604 3.10094 -1.08914 0.97914 -3.10376 0.03919 -0.00135 3.14159 0.00004 -0.00004 0.00004 0.00003 0.00003 -0.00003 0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00007 -0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 0.00001 0.00001 0.00002 0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00005 0.00002 -0.00002 0.00000 0.00006 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00004 0.00001 0.00004 0.00002 0.00001 0.00001 -0.00007 0.00003 0.00001 0.00006 -0.00004 0.00000 0.00001 0.00001 0.00004 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0.00004 -0.00009 0.00006 -0.00005 0.00003 0.00002 0.00005 0.00021 -0.00001 0.00002 -0.00014 0.00003 -0.00002 0.00006 0.00002 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00005 0.00004 0.00003 0.00002 0.00002 0.00000 0.00002 0.00003 0.00005 0.00000 -0.00006 0.00002 -0.00001 -0.00001 0.00003 -0.00006 0.00005 -0.00011 -0.00004 0.00012 -0.00010 0.00007 0.00007 -0.00001 -0.00011 0.00009 0.00015 -0.00009 -0.00006 -0.00009 0.00006 0.00002 0.00002 -0.00001 -0.00001 0.00004 -0.00011 0.00009 -0.00010 -0.00013 -0.00020 0.00000 0.00016 0.00021 0.00001 -0.00002 0.00002 -0.00005 0.00001 0.00003 0.00003 -0.00002 0.00003 -0.00007 0.00000 0.00002 -0.00011 0.00004 0.00000 0.00002 0.00009 -0.00004 0.00004 0.00000 -0.00004 -0.00019 -0.00024 0.00006 0.00001 0.00046 0.00059 0.00022 0.00034 0.00151 0.00153 0.00155 0.00173 0.00176 0.00178 -0.00029 -0.00062 -0.00006 -0.00040 0.00000 -0.00013 -0.00023 -0.00035 0.00034 0.00032 0.00049 0.00020 0.00017 0.00035 0.00035 0.00032 0.00050 -0.00100 -0.00091 -0.00087 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-0.00003 0.00002 0.00001 0.00003 0.00005 0.00006 -0.00008 -0.00004 -0.00003 -0.00009 0.00005 0.00003 -0.00001 0.00007 -0.00004 0.00005 -0.00001 -0.00004 0.00000 -0.00062 0.00035 -0.00027 0.00066 0.00076 0.00032 0.00042 0.00121 0.00125 0.00126 0.00153 0.00157 0.00158 0.00026 -0.00092 0.00052 -0.00067 0.00017 0.00008 -0.00008 -0.00018 0.00076 0.00070 0.00080 0.00062 0.00056 0.00067 0.00075 0.00069 0.00080 -0.00061 -0.00058 -0.00053 -0.00046 -0.00043 -0.00038 -0.00056 -0.00053 -0.00048 -0.00081 -0.00018 -0.00089 -0.00027 -0.00090 -0.00027 -0.00031 0.00093 -0.00033 0.00091 -0.00030 0.00094 -0.00024 -0.00038 -0.00009 -0.00018 -0.00032 -0.00003 -0.00021 -0.00035 -0.00006 -0.00043 -0.00026 -0.00047 -0.00031 -0.00047 -0.00031 0.00007 0.00003 0.00006 0.00018 0.00014 0.00017 -0.00014 -0.00019 -0.00015 0.00013 0.00014 -0.00005 -0.00003 3.89835 2.38209 2.37322 2.37489 2.67526 2.67633 2.80542 2.65815 2.65933 1.93814 2.95258 3.02952 2.90816 2.89436 2.91307 2.08484 2.08519 2.85590 2.09167 2.09447 2.89243 2.08041 2.56169 2.07488 2.08343 2.09649 2.08326 2.07700 2.07789 2.08491 2.06942 2.07405 2.17044 2.07235 2.03950 2.23129 2.04232 2.00766 1.89926 1.94458 1.93955 1.81050 1.86293 1.99831 2.01309 1.88690 1.87423 1.88841 1.90409 1.89427 2.00265 1.90760 1.83231 1.91384 1.92477 1.87755 2.10486 2.11697 2.05787 2.10284 2.16390 2.01419 1.85279 1.88635 1.77463 2.03507 1.93701 1.95526 2.14351 2.12130 2.01801 2.16102 2.03891 2.08262 1.94629 1.92092 1.93366 1.88613 1.90200 1.87271 1.88640 1.89965 1.92989 1.94376 1.90443 1.89995 2.11944 2.12644 2.03731 3.04373 -0.18639 -0.05113 3.00194 3.13503 -0.03488 -0.05250 3.06078 -0.41449 -2.52797 1.66900 2.77035 0.65687 -1.42935 -3.00459 0.20635 0.06670 -3.00556 3.13654 0.02287 0.06408 -3.04959 -2.84058 -0.72473 1.31603 -0.85488 1.26097 -2.98146 1.39620 -2.77114 -0.73038 -1.05798 3.06752 1.05786 -3.12990 0.99560 -1.01406 1.03658 -1.12110 -3.13076 -0.61373 2.61704 1.42671 -1.62571 -2.83326 0.39751 0.59337 -2.62029 -1.47506 1.59447 2.81547 -0.39819 3.11779 -1.06355 1.20345 1.00275 3.10460 -0.91158 -1.05496 1.04688 -2.96930 -2.19219 0.98785 -0.03784 -3.14098 2.02658 -1.07655 1.15981 -3.03031 -0.96199 -0.92406 1.16900 -3.04587 3.10080 -1.08932 0.97899 -3.10363 0.03933 -0.00140 3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000015 0.003695 0.000809 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.186121e-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 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 12 12 14 14 15 15 15 16 16 16 17 17 12 10 11 13 10 13 16 11 13 23 8 9 10 11 12 18 19 14 20 21 15 22 17 24 25 26 27 28 29 30 31 32 2.0627 1.2606 1.2558 1.2567 1.4157 1.4163 1.4845 1.4067 1.4072 1.0256 1.5624 1.603 1.5389 1.5316 1.5416 1.1032 1.1035 1.5112 1.1069 1.1083 1.5306 1.1009 1.3556 1.098 1.1025 1.1094 1.1024 1.0991 1.0996 1.1033 1.0951 1.0975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 10 10 13 11 11 13 8 8 8 9 9 10 7 7 7 12 12 18 7 7 7 14 14 20 2 2 5 3 3 6 1 1 1 8 8 15 4 4 5 9 9 17 12 12 12 25 25 26 5 5 5 28 28 29 14 14 31 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 13 16 16 13 23 23 9 10 11 10 11 11 12 18 19 18 19 19 14 20 21 20 21 21 5 7 7 6 7 7 8 15 22 15 22 22 5 6 6 17 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 32 124.3542 118.7374 116.8583 127.8416 117.0175 115.0301 108.8194 111.4217 111.1248 103.7382 106.7387 114.4875 115.3468 108.1115 107.3796 108.1981 109.0992 108.5312 114.7352 109.302 104.9868 109.658 110.2799 107.5748 120.5986 121.2939 117.9103 120.4803 123.9865 115.3993 106.1585 108.085 101.6888 116.6015 110.973 112.0229 122.8147 121.5423 115.6224 123.8194 116.8201 119.3248 111.5127 110.0577 110.7869 108.072 108.979 107.3001 108.088 108.8388 110.5731 111.3697 109.1118 108.8615 121.4324 121.8363 116.7313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 13 13 16 16 10 10 16 16 10 10 10 13 13 13 13 13 23 23 11 11 23 23 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 9 9 11 11 8 8 9 9 10 10 7 7 7 18 18 18 19 19 19 7 7 20 20 21 21 1 1 1 8 8 8 22 22 22 9 9 24 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 10 10 10 10 13 13 13 13 16 16 16 16 16 16 11 11 11 11 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 2 7 2 7 4 6 4 6 28 29 30 28 29 30 3 7 3 7 4 5 4 5 12 18 19 12 18 19 12 18 19 14 20 21 14 20 21 14 20 21 2 5 2 5 2 5 3 6 3 6 3 6 1 15 22 1 15 22 1 15 22 17 24 17 24 17 24 25 26 27 25 26 27 25 26 27 31 32 31 174.3925 -10.644 -2.9497 172.0138 179.5865 -2.0418 -3.0258 175.3459 -23.8181 -144.9134 95.5547 158.6413 37.546 -81.9859 -172.1653 11.8757 3.7914 -172.1676 179.7005 1.3062 3.6758 -174.7185 -162.7969 -41.5639 75.3568 -49.0168 72.2162 -170.8631 79.9533 -158.8137 -41.893 -60.5828 175.7892 60.6412 -179.3036 57.0685 -58.0795 59.4239 -64.2041 -179.3521 -35.1179 149.9555 81.7958 -93.1308 -162.2822 22.7912 34.0152 -150.1851 -84.4958 91.3038 161.3316 -22.8688 178.6499 -60.9152 68.9582 57.4637 177.8987 -52.228 -60.433 60.002 -170.1246 -125.579 56.6147 -2.141 -179.9473 116.1419 -61.6644 66.4483 -173.6255 -55.1217 -52.9553 66.9709 -174.5253 177.6708 -62.403 56.1008 -177.8321 2.2452 -0.0776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.0332999999998 AuxInfo=1/0/N:17,15,16,14,9,8,12,11,10,13,7,1,6,5,3,2,4/CRV:1.3,4.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:32BrO1O1O1NNCCCC3C3CC3C3CCC3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s3s6s7;s1s8;s4s5s6;s9;s12;s5;s14;s8;s8;s9;s9;s12;s6;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.035706 0.000000 5.105300 4.632177 0.000000 7.722818 4.645751 4.576448 0.000000 5.798894 2.327952 4.061552 2.334868 0.000000 6.132788 4.007533 2.293867 2.285008 2.364441 0.000000 4.248268 2.413686 2.422962 4.110984 2.465256 2.439984 0.000000 2.871350 2.771509 2.800878 5.523511 3.753619 3.711901 1.536957 0.000000 5.273791 3.229467 3.202938 4.587710 3.145403 3.164027 1.539473 2.505200 0.000000 4.513521 1.232323 3.664191 3.625276 1.404092 2.803636 1.527428 2.507533 2.470588 0.000000 5.036880 3.638431 1.230103 3.589862 2.843740 1.384988 1.519849 2.494862 2.465750 2.551321 0.000000 1.961218 2.867760 3.397951 5.823328 4.069635 4.184726 2.551085 1.524352 3.872783 2.903439 3.160249 0.000000 6.555854 3.608310 3.597632 1.233891 1.408314 1.393053 2.885157 4.291578 3.504560 2.492468 2.492833 4.656705 0.000000 5.585474 4.523462 3.098252 5.639399 4.507879 3.877103 2.495297 2.891812 1.492410 3.806764 2.929487 4.382742 4.599426 0.000000 2.827104 4.104505 2.961736 5.919936 4.681818 4.108871 3.268082 2.513925 4.667235 3.830674 3.146277 1.522231 4.861823 4.939993 0.000000 6.627651 2.788690 5.509051 2.778874 1.458056 3.690499 3.802379 4.951929 4.322940 2.449353 4.297877 5.096687 2.445545 5.770825 5.817359 0.000000 6.840885 5.688082 3.549816 5.909255 5.257689 4.248241 3.561747 4.135045 2.496053 4.834764 3.557075 5.570817 5.052951 1.337685 5.915812 6.513343 0.000000 2.818689 2.703522 3.809484 6.166337 4.168819 4.553703 2.148802 1.099937 2.607813 2.806882 3.422022 2.142523 4.940880 3.029369 3.420780 5.185724 4.362203 0.000000 3.179991 3.861900 2.514586 6.113922 4.609295 4.057774 2.209483 1.097071 2.859983 3.483530 2.690772 2.145575 4.907826 2.656754 2.614600 5.904320 3.770903 1.748564 0.000000 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.21181 0.76960 1.02896 1.31674 1.32217 0.23956 0.51196 0.50940 0.02456 0.03345 0.03734 1.13249 0.85915 0.97466 0.85729 1.23924 1.11998 1.03298 0.36776 0.28821 0.30173 1.13249 0.85913 0.97356 0.86480 1.20219 1.02583 1.16403 0.34143 0.30534 0.31123 1.13249 0.85919 0.97518 0.84476 1.05038 1.16117 1.18233 0.22067 0.39667 0.38975 1.15917 0.83098 0.82564 0.69768 0.99276 1.06527 1.04624 0.05930 0.25983 0.23783 1.15913 0.83103 0.83097 0.71404 1.00414 1.09417 1.05127 0.05761 0.34392 0.28002 1.17424 0.81378 0.72661 0.54694 0.90078 0.87206 0.86673 0.04397 -0.06061 -0.02411 1.17424 0.81408 0.72245 0.65774 0.84924 0.89608 0.94317 0.08632 0.09099 0.19424 1.17424 0.81403 0.72673 0.67704 0.92835 0.87097 0.89515 0.20365 0.11356 0.20008 1.17447 0.81389 0.78409 0.28790 0.84587 0.87219 0.78829 0.06325 0.08197 0.14780 1.17446 0.81393 0.78795 0.23980 0.83922 0.77951 0.89540 0.03182 0.14497 0.13860 1.17442 0.81400 0.71959 0.78692 0.76738 0.92084 0.88706 0.16875 0.22375 0.09563 1.17439 0.81440 0.79323 0.11962 0.87449 0.82105 0.83550 0.06299 0.15210 0.17429 1.17442 0.81406 0.76110 0.42333 0.93502 0.90559 0.76186 0.04300 -0.04075 0.20386 1.17421 0.81427 0.72646 0.67849 0.93117 0.94417 0.85220 0.22480 0.20831 0.09693 1.17418 0.81436 0.73624 0.69485 0.91310 0.86366 0.94045 0.15381 0.12846 0.19162 1.17443 0.81419 0.75542 0.59867 0.93963 0.93544 0.75085 0.23164 0.15102 0.26240 0.51186 0.22633 0.51127 0.21497 0.51635 0.24534 0.51127 0.21892 0.51808 0.14214 0.48453 0.15137 0.52101 0.23601 0.51150 0.23810 0.51783 0.25177 0.51252 0.24373 0.50855 0.22898 0.50872 0.22751 0.51273 0.23405 0.51730 0.25299 0.51895 0.25729 2.7982 -1.5368 -0.6386 3.2557 -125.8762 -110.5681 -111.7225 6.6439 -4.7312 5.2719 -9.8206 5.4875 4.3331 6.6439 -4.7312 5.2719 117.3675 -65.6566 15.0719 64.6988 -39.6713 -18.5315 52.7661 -12.6376 8.5682 -20.2852 -3589.5231 -1884.6871 -874.5378 268.5784 -94.5035 264.8494 7.4649 11.7057 -3.9861 -850.3607 -680.7489 -515.9837 -27.5103 -9.9165 56.6219 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 0 288.0332999999998 AuxInfo=1/0/N:17,15,16,14,9,8,12,11,10,13,7,1,6,5,3,2,4/CRV:1.3,4.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:32BrO1O1O1NNCCCC3C3CC3C3CCC3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s3s6s7;s1s8;s4s5s6;s9;s12;s5;s14;s8;s8;s9;s9;s12;s6;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.750631 0.000000 5.089185 4.812563 0.000000 7.945609 4.672881 4.634437 0.000000 6.141543 2.325914 4.134325 2.348282 0.000000 6.242646 4.081675 2.312567 2.325941 2.389570 0.000000 4.389319 2.443908 2.464422 4.203398 2.532211 2.484512 0.000000 2.898480 2.890411 2.917914 5.598233 3.810009 3.772544 1.562434 0.000000 5.411315 3.119929 3.224731 4.809879 3.297101 3.286737 1.603029 2.574260 0.000000 4.931610 1.260560 3.748944 3.652168 1.415673 2.825839 1.538948 2.562411 2.471802 0.000000 5.090570 3.736880 1.255831 3.651266 2.887590 1.406672 1.531618 2.551857 2.515910 2.582287 0.000000 2.062733 3.122748 3.658822 5.888758 4.123926 4.305282 2.622951 1.541571 3.973245 3.021343 3.314326 0.000000 6.770697 3.637251 3.638687 1.256721 1.416310 1.407244 2.950747 4.347118 3.682469 2.504590 2.527423 4.722657 0.000000 5.691370 4.519874 3.150535 5.852494 4.668497 4.010689 2.623147 3.095380 1.511246 3.871272 3.025015 4.617953 4.773509 0.000000 2.925375 4.066973 3.358533 5.544922 4.309578 3.975369 3.220850 2.613874 4.759933 3.628265 3.212969 1.530610 4.526889 5.325177 0.000000 7.087783 2.780212 5.611491 2.781713 1.484535 3.738964 3.895031 5.028813 4.493776 2.495771 4.369545 5.147876 2.471759 5.948676 5.377064 0.000000 6.975673 5.649506 3.724018 6.174940 5.424282 4.466176 3.730828 4.393225 2.530191 4.894178 3.750431 5.884366 5.273904 1.355576 6.430142 6.671709 0.000000 2.973649 2.806899 3.878640 6.280063 4.270755 4.620622 2.174863 1.103233 2.624780 2.884905 3.460214 2.157740 5.030401 3.151088 3.528567 5.321384 4.506651 0.000000 3.017902 3.963894 2.487618 6.101357 4.603070 4.006749 2.165357 1.103452 2.899550 3.487563 2.623646 2.169616 4.874573 2.864425 2.868989 5.932849 4.060347 1.791239 0.000000 6.406964 3.436831 3.629962 4.199168 3.016465 3.070834 2.228868 3.532041 1.106865 2.660347 2.777987 4.801724 3.241173 2.152778 5.422752 4.100243 2.639725 3.656850 3.890322 0.000000 5.310249 2.775365 4.186496 5.478085 3.636387 4.200875 2.171874 2.740525 1.108348 2.602712 3.445357 4.066988 4.359093 2.161810 5.134751 4.587640 3.225346 2.346493 3.269766 1.787301 0.000000 2.527256 2.520360 4.492035 5.863929 3.887370 4.661464 2.965060 2.191655 4.261119 2.795269 3.893275 1.100913 4.753677 5.170368 2.195108 4.636941 6.461783 2.456514 3.087182 4.990315 4.151227 0.000000 6.944610 5.102092 2.516098 2.503438 3.298207 1.025614 3.413543 4.595697 4.103870 3.848934 2.083589 5.081853 2.062405 4.584629 4.526902 4.525153 4.813993 5.501864 4.655469 3.822547 5.093947 5.528247 0.000000 5.026643 4.810398 3.302967 6.643319 5.305566 4.639448 2.945898 2.829249 2.233108 4.309019 3.428886 4.320027 5.494147 1.097983 5.118822 6.607915 2.121573 2.786107 2.345021 3.122344 2.605747 4.985333 5.211390 0.000000 3.149829 4.876239 2.894016 5.932343 4.946323 4.078100 3.511281 2.853095 4.920177 4.286762 3.173657 2.189945 4.925781 5.182007 1.102485 6.160313 6.181129 3.844022 2.669591 5.619067 5.436408 3.114040 4.452199 4.881123 0.000000 3.937278 3.789473 3.141625 4.504657 3.495796 3.147932 2.970956 2.937566 4.565226 3.137633 2.734063 2.176761 3.569632 5.305657 1.109400 4.551332 6.310877 3.909309 3.327903 5.021777 5.047881 2.557885 3.689219 5.327290 1.790273 0.000000 3.026641 4.683455 4.409167 6.229987 5.038757 4.903400 4.243809 3.551583 5.792519 4.429489 4.276321 2.180765 5.314553 6.397458 1.102409 5.913625 7.524684 4.329891 3.839023 6.448406 6.078887 2.526098 5.406196 6.142597 1.794803 1.781422 0.000000 6.990713 2.362248 6.106845 3.806548 2.103581 4.480769 4.049364 5.029844 4.456727 2.557681 4.860550 5.201696 3.350582 5.964518 5.716785 1.099102 6.767190 5.092595 6.019824 4.147724 4.282354 4.554706 5.360271 6.574316 6.557043 5.051788 6.236374 0.000000 8.092698 3.747922 6.066400 2.461932 2.113546 3.973206 4.567642 5.863969 4.944115 3.330096 4.842794 6.115407 2.596560 6.337527 6.261753 1.099565 6.863809 6.176093 6.689266 4.320856 5.126534 5.683797 4.603503 7.123332 6.959414 5.362485 6.841707 1.815988 0.000000 7.117097 3.237016 6.010190 3.090194 2.138265 4.167256 4.459272 5.409420 5.323796 3.061568 4.826561 5.212242 2.934307 6.753667 5.251784 1.103284 7.545543 5.783316 6.329143 5.046736 5.430213 4.615584 4.875723 7.322060 6.119824 4.389139 5.601143 1.794246 1.791828 0.000000 7.412148 6.628389 4.253627 7.140621 6.470980 5.334308 4.630986 5.069675 3.529124 5.897484 4.545612 6.546771 6.259391 2.141283 7.058426 7.749285 1.095088 5.164538 4.541177 3.732611 4.145903 7.221299 5.566502 2.464512 6.671230 7.040500 8.140316 7.848914 7.945812 8.601153 0.000000 7.754686 5.798083 4.116339 5.704038 5.236199 4.322031 4.040843 5.010523 2.794708 4.970272 3.949755 6.452467 4.968426 2.147502 6.917236 6.379177 1.097532 5.168814 4.830382 2.440294 3.528189 6.933248 4.599527 3.111764 6.744717 6.629628 8.015367 6.529687 6.400422 7.312792 1.866825 0.000000 0.5017568 0.2223564 0.1912255 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= 198 198 198 198 198 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 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= 8646 NPrTT= 43458 LenC2= 8158 LenP2D= 27160. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 1.56D-03 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 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= 198 198 198 198 198 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -775.287753550620 -774.873648368077 0.414105182543 -775.592008271744 -0.718359903667 -775.755189302327 -0.163181030583 -775.762835244989 -0.007645942663 -775.765057284531 -0.002222039541 -775.765147492967 -0.000090208437 -775.765176585463 -0.000029092495 -775.765180691707 -0.000004106244 -775.765181494332 -0.000000802625 -775.765181663101 -0.000000168769 -775.765181674950 -0.000000011850 -775.765181675946 -0.000000000995 -775.765181676044 -0.000000000099 -775.765181676066 -0.000000000022 -775.765181676 15 7.643082282493e+02 -4.371077415557e+03 1.547877477080e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=210338783. IVT= 142229 IEndB= 142229 NGot= 939524096 MDV= 733306417 LenX= 733306417 LenY= 733265575 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.10091251e+00 -6.04618552e-01 -2.51229597e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025231834 0.006118830 -0.011466107 -0.003188754 0.024953842 -0.026113245 -0.015478208 -0.021693824 0.024769616 0.031695906 0.006204730 0.005694068 0.002194132 0.000274312 -0.008308766 0.000273787 -0.004954424 0.007636694 -0.012320489 0.010435686 0.008218797 -0.008302514 0.010999578 -0.017303530 0.004648648 -0.009701012 -0.008559881 0.004404769 -0.028157017 0.022023550 0.008513017 0.011640810 -0.022358271 0.006929898 -0.005357508 0.023618297 -0.019994665 -0.003261702 -0.006289331 -0.001804381 -0.004779312 -0.008409815 -0.008682306 0.009174375 0.011705965 0.009222557 0.009991594 -0.000053083 0.002903921 -0.010887145 0.002730567 0.002168020 0.001239884 -0.004827864 0.003706534 -0.002687026 0.004852954 0.005155826 -0.002571576 0.001644178 -0.003222296 0.007420566 -0.004177287 0.004750227 0.000847696 -0.007409799 0.005513273 -0.002180902 0.006151034 -0.007181570 0.004639437 -0.000141673 -0.000014594 -0.004898454 0.000272238 0.006917958 -0.003468990 0.002360356 -0.002143040 0.005491481 0.001190551 -0.005060464 -0.000717308 -0.002069496 0.003677880 -0.002480771 0.001769286 0.003402683 0.008339247 -0.000249235 -0.001896537 -0.007263198 0.001645402 0.008442617 -0.002711900 0.001453827 0.031695906 0.010359408 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -775.788043209433 -775.788058920069 -0.000015710636 -775.788058655995 0.000000264075 -775.788059031609 -0.000000375614 -775.788059047629 -0.000000016020 -775.788059054841 -0.000000007212 -775.788059055411 -0.000000000570 -775.788059055402 0.000000000009 -775.788059055436 -0.000000000034 -775.788059055 9 7.632696081863e+02 -4.320779711192e+03 1.523352283691e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=210338783. IVT= 142229 IEndB= 142229 NGot= 939524096 MDV= 733306417 LenX= 733306417 LenY= 733265575 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= 20301 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.784279 -18.783991 -18.782229 -14.091036 -14.081233 -10.077995 -10.048848 -10.048502 -9.976025 -9.967714 -9.950014 -9.943287 -9.925732 -9.925587 -9.911124 -9.905948 -1.022885 -0.995843 -0.993185 -0.908601 -0.878118 -0.794004 -0.757906 -0.719876 -0.687971 -0.680453 -0.653465 -0.638143 -0.625862 -0.593574 -0.549052 -0.546824 -0.514090 -0.508529 -0.472260 -0.457079 -0.443090 -0.430600 -0.427486 -0.415782 -0.411061 -0.404641 -0.401097 -0.391970 -0.388473 -0.383240 -0.373562 -0.370247 -0.361491 -0.357463 -0.341645 -0.327038 -0.325801 -0.317189 -0.303205 -0.276674 -0.273557 -0.266572 -0.263762 -0.242925 -0.239550 -0.237727 -0.234209 -0.107884 -0.073220 -0.058165 -0.042525 -0.018123 0.034065 0.038502 0.043784 0.052836 0.063568 0.069176 0.086787 0.092636 0.095660 0.106574 0.107933 0.112344 0.120622 0.123962 0.126532 0.135423 0.135886 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22.687094 31.447667 31.474088 41.505242 41.539376 41.560600 29.116537 29.117291 29.116412 22.044597 22.042786 15.958790 15.955594 15.955824 15.956369 15.960125 15.957100 15.956569 15.956258 15.956428 15.956479 15.956287 2.273346 2.541130 2.586913 2.352815 2.182981 1.425719 1.088151 1.464458 1.288871 1.387919 1.684646 1.543512 1.748617 1.662616 1.416844 1.332407 1.320783 1.478755 1.182192 1.292835 1.400526 1.078239 1.299963 2.499049 1.583117 1.266434 1.875645 1.633269 1.405657 1.277065 1.399232 1.506670 1.338751 1.488446 1.417669 1.153143 1.243943 1.368359 1.150845 2.140730 2.347653 2.085896 2.068310 1.419906 0.769643 0.803952 2.393740 2.204391 2.140550 1.440628 1.443026 2.241855 1.075379 0.844036 0.462478 0.879300 1.507095 1.041279 1.310736 1.268888 1.281705 1.166056 1.186571 1.691019 1.378989 1.798219 1.842491 1.500114 1.386999 1.295311 1.211179 1.285894 1.359994 1.307903 1.298057 1.611992 1.298116 1.447934 1.444352 1.392209 1.572820 1.599545 1.648421 1.964512 1.515307 1.442496 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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 H H H H H H H H H H H H H H H -0.005538 -0.173479 -0.180032 -0.212583 -0.174706 -0.366279 0.139607 -0.428549 -0.603783 0.140288 0.154355 -0.558342 0.177926 0.018524 -0.651007 -0.610740 -0.613680 0.261808 0.273763 0.238309 0.269808 0.339788 0.364100 0.242970 0.250398 0.230399 0.243745 0.262470 0.263765 0.253221 0.229706 0.223765 0.00000 -10.07800 -10.04885 -10.04850 -9.97603 -9.96771 -9.95001 -9.94329 -9.92573 -9.92559 -9.91112 -9.90595 -1.02288 -0.99584 -0.99318 -0.90860 -0.87812 -0.79400 -0.75791 -0.71988 -0.68797 -0.68045 -0.65347 -0.63814 -0.62586 -0.59357 -0.54905 -0.54682 -0.51409 -0.50853 -0.47226 -0.45708 -0.44309 -0.43060 -0.42749 -0.41578 -0.41106 -0.40464 -0.40110 -0.39197 -0.38847 -0.38324 -0.37356 -0.37025 -0.36149 -0.35746 -0.34165 -0.32704 -0.32580 -0.31719 -0.30320 -0.27667 -0.27356 -0.26657 -0.26376 -0.24292 -0.23955 -0.23773 -0.23421 -0.10788 -0.07322 -0.05816 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78428 -18.78399 -18.78223 -14.09104 -14.08123 -10.07800 -10.04885 -10.04850 -9.97603 -9.96771 -9.95001 -9.94329 -9.92573 -9.92559 -9.91112 -9.90595 -1.02288 -0.99584 -0.99318 -0.90860 -0.87812 -0.79400 -0.75791 -0.71988 -0.68797 -0.68045 -0.65347 -0.63814 -0.62586 -0.59357 -0.54905 -0.54682 -0.51409 -0.50853 -0.47226 -0.45708 -0.44309 -0.43060 -0.42749 -0.41578 -0.41106 -0.40464 -0.40110 -0.39197 -0.38847 -0.38324 -0.37356 -0.37025 -0.36149 -0.35746 -0.34165 -0.32704 -0.32580 -0.31719 -0.30320 -0.27667 -0.27356 -0.26657 -0.26376 -0.24292 -0.23955 -0.23773 -0.23421 -0.10788 -0.07322 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-0.35391 0.11824 -0.42815 -0.09198 0.18074 -0.09689 -0.15495 0.25556 -0.01971 1.02609 -0.43352 -0.29648 0.24108 -0.03211 0.34868 -0.10921 0.32683 -0.09637 -0.45586 0.05054 -0.14378 0.50274 -0.85625 -0.10723 -0.23061 -0.04306 -0.44343 -2.78986 -0.76213 -0.53478 0.42617 -0.52898 1.81637 0.42158 0.71636 -1.13548 0.14606 -0.04012 -0.15968 -0.05719 -0.01674 0.03070 0.00276 0.00080 0.00730 0.01406 0.01350 -0.03456 -0.01628 0.05212 0.06600 0.00257 0.00679 0.00078 -0.00630 -0.02608 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.21393 0.76761 0.94523 1.35383 1.35168 0.20169 0.55934 0.55316 0.02253 0.03449 0.03696 1.13253 0.85912 0.97527 0.86457 1.23883 1.10768 1.02662 0.40420 0.32197 0.28486 1.13254 0.85910 0.97629 0.86923 1.19529 1.02216 1.15319 0.36235 0.30104 0.32969 1.13254 0.85915 0.97716 0.85495 1.03340 1.17008 1.17122 0.23802 0.40407 0.38804 1.15924 0.83096 0.82738 0.71267 0.99479 1.04891 1.03475 0.09933 0.26061 0.22210 1.15918 0.83102 0.82982 0.73322 0.99954 1.07385 1.05189 0.08744 0.31851 0.29922 1.17434 0.81380 0.72378 0.58092 0.88809 0.85348 0.85262 0.04687 -0.02388 -0.00580 1.17428 0.81412 0.72365 0.66365 0.82960 0.89345 0.94437 0.09364 0.07804 0.16641 1.17432 0.81404 0.72647 0.69535 0.92402 0.86098 0.86736 0.19939 0.10457 0.17901 1.17455 0.81387 0.78584 0.30803 0.82948 0.84483 0.80045 0.06391 0.09303 0.11588 1.17454 0.81392 0.78954 0.27099 0.81993 0.78215 0.87502 0.04432 0.12899 0.13181 1.17456 0.81400 0.72496 0.78289 0.67251 0.92876 0.91398 0.14982 0.19614 0.14218 1.17445 0.81442 0.79429 0.14071 0.86082 0.81551 0.82793 0.06552 0.15430 0.17132 1.17446 0.81412 0.76156 0.43939 0.93140 0.89580 0.75089 0.05355 -0.04772 0.21606 1.17423 0.81432 0.72621 0.69393 0.91173 0.94695 0.85680 0.19181 0.22111 0.11167 1.17424 0.81436 0.73645 0.70413 0.90110 0.84914 0.94232 0.15091 0.12931 0.18997 1.17446 0.81424 0.75589 0.60565 0.93070 0.93549 0.73817 0.20902 0.15064 0.27359 0.51019 0.24134 0.50700 0.22200 0.51259 0.25890 0.50631 0.23070 0.51160 0.16133 0.47959 0.15395 0.51538 0.24675 0.50660 0.23326 0.51039 0.27670 0.50830 0.24285 0.50524 0.22929 0.50618 0.23066 0.50861 0.23849 0.51206 0.26177 0.51289 0.26989 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 H H H H H H H H H H H H H H H -0.040441 -0.215644 -0.200878 -0.228628 -0.190729 -0.383688 0.095759 -0.381216 -0.545517 0.170150 0.168789 -0.499789 0.180735 0.010496 -0.648776 -0.591935 -0.587857 0.248473 0.271002 0.228507 0.262991 0.327067 0.366465 0.237867 0.260136 0.212915 0.248844 0.265470 0.263161 0.252895 0.226164 0.217212 0.00000 1.12937544e+00 -3.09709699e-01 -2.85596917e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8706 -0.7872 -0.7259 3.0638 -128.5792 -107.9012 -114.2724 3.6817 -4.1792 5.7667 -11.6616 9.0164 2.6452 3.6817 -4.1792 5.7667 161.6555 -31.3012 2.6468 69.2820 -30.0231 -31.8465 55.1950 -4.9394 -3.4034 -19.3941 -3881.9367 -1845.4556 -940.3881 227.2918 -77.5001 194.8188 -57.3781 26.2147 -92.7558 -897.9933 -755.0110 -533.2175 -55.9882 -3.1827 26.5082 0 -775.7880591 8.455E-9 3.31E-5 -8.6701371,6.7034827,1.9666544,2.7372453,-3.1071178,4.2873794 C01 [X(C11H15Br1N2O3)] 1.1293754 -0.3097097 -0.2855969 @ -0.000036674 0.000007933 -0.000013442 0.000031632 -0.000034319 0.000016471 -0.000053318 0.000011386 0.000024664 0.000017214 0.000011084 0.000023831 0.000025901 -0.000073437 0.000020882 -0.000055801 0.000018609 0.000012887 0.000001120 0.000084580 0.000066610 0.000011299 0.000001728 0.000030305 -0.000007857 -0.000067868 -0.000050451 -0.000112737 0.000085514 -0.000023026 0.000112741 -0.000098234 -0.000050042 0.000081108 -0.000038243 -0.000034821 -0.000013867 0.000045296 -0.000029886 0.000006070 0.000017836 -0.000007466 -0.000016191 -0.000024293 -0.000038006 -0.000006192 0.000008218 0.000017838 0.000001702 -0.000020058 0.000001353 0.000000424 -0.000000689 -0.000029731 -0.000002405 0.000014298 -0.000008944 0.000011228 0.000003687 0.000011160 -0.000003093 0.000012535 0.000007280 -0.000011415 0.000018225 -0.000001701 -0.000002290 -0.000002567 0.000015516 -0.000007383 -0.000005195 -0.000009505 -0.000016457 -0.000001673 0.000012528 0.000009390 0.000011985 0.000005887 -0.000010915 0.000021317 0.000012880 -0.000004521 0.000000691 0.000003267 0.000013357 -0.000001384 -0.000005897 0.000021067 0.000000631 0.000016138 0.000000894 -0.000005665 0.000000465 0.000015968 -0.000001925 0.000002954 288.0332999999998 AuxInfo=1/0/N:17,15,16,14,9,8,12,11,10,13,7,1,6,5,3,2,4/CRV:1.3,4.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:32BrO1O1O1NNCCCC3C3CC3C3CCC3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s3s6s7;s1s8;s4s5s6;s9;s12;s5;s14;s8;s8;s9;s9;s12;s6;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000031196 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H15BrN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.0332999999998 0 1 AuxInfo=1/0/N:17,15,16,14,9,8,12,11,10,13,7,1,6,5,3,2,4/CRV:1.3,4.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:32BrO1O1O1NNCCCC3C3CC3C3CCC3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s3s6s7;s1s8;s4s5s6;s9;s12;s5;s14;s8;s8;s9;s9;s12;s6;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24569.inp" -scrdir="/scratch/" chk=000031196-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 000031196 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000269 0.000071 0.065559 0.018882 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.410918e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1258.3697990386 201 463 201 63 63 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 0 288.0332999999998 AuxInfo=1/0/N:17,15,16,14,9,8,12,11,10,13,7,1,6,5,3,2,4/CRV:1.3,4.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:32BrO1O1O1NNCCCC3C3CC3C3CCC3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s3s6s7;s1s8;s4s5s6;s9;s12;s5;s14;s8;s8;s9;s9;s12;s6;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.750630 0.000000 5.089185 4.812562 0.000000 7.945608 4.672882 4.634437 0.000000 6.141542 2.325914 4.134325 2.348282 0.000000 6.242646 4.081675 2.312567 2.325941 2.389570 0.000000 4.389319 2.443908 2.464421 4.203398 2.532211 2.484512 0.000000 2.898479 2.890410 2.917913 5.598233 3.810008 3.772544 1.562434 0.000000 5.411314 3.119930 3.224729 4.809879 3.297101 3.286737 1.603028 2.574260 0.000000 4.931609 1.260560 3.748944 3.652168 1.415673 2.825838 1.538948 2.562410 2.471803 0.000000 5.090569 3.736880 1.255830 3.651266 2.887590 1.406672 1.531618 2.551856 2.515910 2.582286 0.000000 2.062732 3.122748 3.658822 5.888758 4.123926 4.305282 2.622952 1.541571 3.973245 3.021343 3.314326 0.000000 6.770697 3.637251 3.638686 1.256721 1.416310 1.407243 2.950747 4.347117 3.682469 2.504590 2.527423 4.722657 0.000000 5.691370 4.519874 3.150534 5.852494 4.668498 4.010689 2.623147 3.095380 1.511246 3.871272 3.025015 4.617953 4.773509 0.000000 2.925375 4.066972 3.358533 5.544922 4.309578 3.975369 3.220849 2.613873 4.759932 3.628264 3.212968 1.530609 4.526889 5.325177 0.000000 7.087783 2.780213 5.611490 2.781713 1.484535 3.738964 3.895032 5.028813 4.493776 2.495772 4.369545 5.147876 2.471759 5.948676 5.377065 0.000000 6.975672 5.649506 3.724018 6.174940 5.424282 4.466176 3.730827 4.393225 2.530191 4.894177 3.750432 5.884366 5.273904 1.355576 6.430141 6.671709 0.000000 2.973648 2.806899 3.878640 6.280063 4.270755 4.620622 2.174863 1.103233 2.624781 2.884904 3.460214 2.157741 5.030401 3.151089 3.528567 5.321384 4.506651 0.000000 3.017902 3.963894 2.487618 6.101357 4.603070 4.006749 2.165356 1.103452 2.899550 3.487562 2.623646 2.169616 4.874573 2.864425 2.868989 5.932850 4.060347 1.791239 0.000000 6.406964 3.436831 3.629962 4.199168 3.016465 3.070833 2.228868 3.532040 1.106865 2.660347 2.777987 4.801724 3.241173 2.152778 5.422752 4.100243 2.639725 3.656850 3.890322 0.000000 5.310249 2.775365 4.186496 5.478086 3.636387 4.200876 2.171875 2.740525 1.108349 2.602713 3.445358 4.066989 4.359093 2.161810 5.134751 4.587641 3.225346 2.346494 3.269767 1.787301 0.000000 2.527255 2.520360 4.492034 5.863929 3.887370 4.661464 2.965060 2.191655 4.261119 2.795268 3.893274 1.100912 4.753677 5.170368 2.195107 4.636941 6.461783 2.456514 3.087181 4.990315 4.151228 0.000000 6.944610 5.102092 2.516098 2.503438 3.298208 1.025615 3.413543 4.595697 4.103870 3.848935 2.083589 5.081854 2.062406 4.584629 4.526903 4.525153 4.813993 5.501865 4.655469 3.822548 5.093948 5.528247 0.000000 5.026642 4.810397 3.302966 6.643319 5.305566 4.639447 2.945897 2.829249 2.233107 4.309018 3.428886 4.320028 5.494146 1.097983 5.118821 6.607915 2.121573 2.786107 2.345020 3.122343 2.605747 4.985333 5.211390 0.000000 3.149829 4.876239 2.894016 5.932343 4.946323 4.078100 3.511280 2.853094 4.920177 4.286762 3.173657 2.189944 4.925781 5.182007 1.102485 6.160313 6.181129 3.844021 2.669591 5.619067 5.436408 3.114039 4.452199 4.881123 0.000000 3.937277 3.789472 3.141625 4.504657 3.495796 3.147932 2.970956 2.937565 4.565226 3.137632 2.734062 2.176761 3.569632 5.305657 1.109400 4.551332 6.310877 3.909309 3.327903 5.021777 5.047881 2.557884 3.689220 5.327290 1.790274 0.000000 3.026642 4.683455 4.409167 6.229987 5.038757 4.903400 4.243809 3.551583 5.792519 4.429488 4.276320 2.180765 5.314553 6.397458 1.102409 5.913625 7.524684 4.329890 3.839024 6.448405 6.078888 2.526097 5.406196 6.142597 1.794804 1.781422 0.000000 6.990712 2.362248 6.106844 3.806548 2.103580 4.480768 4.049364 5.029843 4.456727 2.557680 4.860550 5.201696 3.350582 5.964518 5.716784 1.099102 6.767190 5.092595 6.019824 4.147724 4.282354 4.554706 5.360271 6.574316 6.557042 5.051787 6.236373 0.000000 8.092698 3.747923 6.066399 2.461932 2.113546 3.973206 4.567642 5.863968 4.944115 3.330096 4.842794 6.115407 2.596560 6.337527 6.261753 1.099565 6.863808 6.176093 6.689266 4.320856 5.126534 5.683798 4.603503 7.123331 6.959414 5.362484 6.841707 1.815988 0.000000 7.117096 3.237017 6.010189 3.090193 2.138264 4.167256 4.459272 5.409420 5.323796 3.061568 4.826560 5.212242 2.934307 6.753667 5.251784 1.103284 7.545543 5.783316 6.329143 5.046736 5.430213 4.615584 4.875722 7.322060 6.119824 4.389138 5.601143 1.794246 1.791828 0.000000 7.412147 6.628389 4.253627 7.140621 6.470980 5.334308 4.630986 5.069675 3.529123 5.897484 4.545613 6.546771 6.259391 2.141282 7.058426 7.749285 1.095088 5.164539 4.541177 3.732611 4.145902 7.221299 5.566502 2.464512 6.671230 7.040500 8.140316 7.848914 7.945812 8.601153 0.000000 7.754686 5.798083 4.116338 5.704039 5.236199 4.322030 4.040842 5.010523 2.794707 4.970272 3.949756 6.452467 4.968426 2.147501 6.917236 6.379177 1.097532 5.168814 4.830382 2.440295 3.528189 6.933247 4.599528 3.111764 6.744717 6.629628 8.015367 6.529687 6.400422 7.312792 1.866825 0.000000 C11H15BrN2O3 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 0 288.0332999999998 AuxInfo=1/0/N:17,15,16,14,9,8,12,11,10,13,7,1,6,5,3,2,4/CRV:1.3,4.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:32BrO1O1O1NNCCCC3C3CC3C3CCC3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s3s6s7;s1s8;s4s5s6;s9;s12;s5;s14;s8;s8;s9;s9;s12;s6;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5017568 0.2223565 0.1912255 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= 8646 NPrTT= 43458 LenC2= 8158 LenP2D= 27160. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 1.56D-03 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 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= 198 198 198 198 198 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -775.315592192069 -774.764214672996 0.551377519073 -775.445947897461 -0.681733224465 -775.781191483030 -0.335243585568 -775.784426005235 -0.003234522206 -775.787724333991 -0.003298328756 -775.787938884753 -0.000214550763 -775.788076204028 -0.000137319275 -775.788086993456 -0.000010789428 -775.788088299574 -0.000001306118 -775.788088508824 -0.000000209250 -775.788088536875 -0.000000028051 -775.788088540696 -0.000000003821 -775.788088541097 -0.000000000401 -775.788088541239 -0.000000000142 -775.788088541205 0.000000000034 -775.788088541 16 7.632694840310e+02 -4.320779481014e+03 1.523352109403e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=210339115. IVT= 142561 IEndB= 142561 NGot= 939524096 MDV= 733306085 LenX= 733306085 LenY= 733265243 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= 20301 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= 939523571 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=210206188. 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= 20301 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= 8.78D-15 1.01D-09 XBig12= 3.14D+02 7.03D+00. AX will form 97 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.78D-15 1.01D-09 XBig12= 1.69D+02 2.92D+00. 96 vectors produced by pass 2 Test12= 8.78D-15 1.01D-09 XBig12= 4.54D-01 6.95D-02. 96 vectors produced by pass 3 Test12= 8.78D-15 1.01D-09 XBig12= 3.59D-04 1.60D-03. 67 vectors produced by pass 4 Test12= 8.78D-15 1.01D-09 XBig12= 4.68D-08 1.73D-05. 7 vectors produced by pass 5 Test12= 8.78D-15 1.01D-09 XBig12= 4.13D-12 3.28D-07. 2 vectors produced by pass 6 Test12= 8.78D-15 1.01D-09 XBig12= 8.68D-16 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 461 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.837 9.945 158.093 -12.836 6.603 122.190 354.271 32.919 264.715 -47.260 34.141 232.415 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2465.100S Mon May 1 11:24:22 2017 -18.78429 -18.78400 -18.78223 -14.09104 -14.08123 -10.07800 -10.04886 -10.04851 -9.97603 -9.96772 -9.95001 -9.94329 -9.92574 -9.92558 -9.91112 -9.90595 -1.02289 -0.99585 -0.99319 -0.90860 -0.87812 -0.79401 -0.75791 -0.71988 -0.68797 -0.68045 -0.65347 -0.63814 -0.62586 -0.59357 -0.54905 -0.54682 -0.51409 -0.50853 -0.47226 -0.45708 -0.44309 -0.43060 -0.42749 -0.41579 -0.41106 -0.40464 -0.40110 -0.39197 -0.38848 -0.38324 -0.37356 -0.37025 -0.36149 -0.35747 -0.34165 -0.32704 -0.32580 -0.31719 -0.30321 -0.27667 -0.27356 -0.26657 -0.26376 -0.24293 -0.23956 -0.23773 -0.23421 -0.10789 -0.07322 -0.05817 -0.04252 -0.01813 0.03407 0.03852 0.04378 0.05283 0.06357 0.06916 0.08679 0.09263 0.09565 0.10657 0.10793 0.11234 0.12061 0.12396 0.12653 0.13542 0.13588 0.14664 0.14908 0.15455 0.16400 0.16920 0.17358 0.17779 0.18482 0.19362 0.20468 0.20776 0.21659 0.23022 0.23638 0.24890 0.25636 0.26729 0.26930 0.27191 0.28292 0.28818 0.29958 0.30465 0.31672 0.31828 0.32400 0.32706 0.34994 0.35271 0.36700 0.37560 0.38104 0.39610 0.40060 0.40595 0.41191 0.43440 0.44386 0.44877 0.45781 0.46336 0.46477 0.46916 0.48354 0.49214 0.51380 0.51694 0.52682 0.53614 0.54991 0.55490 0.57157 0.58492 0.58599 0.62869 0.65331 0.70247 0.70551 0.73115 0.74486 0.75220 0.78129 0.79248 0.81750 0.83404 0.85505 0.86367 0.87305 0.87890 0.89635 0.89935 0.91342 0.92732 0.94327 0.97547 0.99382 1.00942 1.02793 1.03681 1.08151 1.09935 1.10909 1.11663 1.12364 1.13943 1.14949 1.15827 1.18369 1.21209 1.23920 1.27725 1.29816 1.36281 1.39760 1.43763 1.49979 1.63629 1.72368 1.77213 6.83308 22.30691 22.37611 22.45099 22.47732 22.50566 22.53150 22.61542 22.62858 22.64613 22.66301 22.68710 31.44767 31.47409 41.50523 41.53937 41.56059 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 H H H H H H H H H H H H H H H -0.040435 -0.215437 -0.200838 -0.228577 -0.190412 -0.383548 0.095873 -0.381237 -0.545453 0.169502 0.168611 -0.499792 0.180555 0.010580 -0.648794 -0.591858 -0.587820 0.248481 0.271016 0.228461 0.262978 0.327063 0.366452 0.237831 0.260148 0.212935 0.248853 0.265487 0.263127 0.252913 0.226139 0.217196 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 Br O O O N N C C C C C C C C C C C -0.040435 -0.215437 -0.200838 -0.228577 -0.190412 -0.017096 0.095873 0.138259 -0.054013 0.169502 0.168611 -0.172729 0.180555 0.248411 0.073143 0.189668 -0.144485 0.00000 -1.17386944e+00 7.69222067e-02 -2.63041489e-01 1.93837322e+02 9.94523737e+00 1.58093382e+02 -1.28363932e+01 6.60300175e+00 1.22190094e+02 -86.8755 -9.0752 -4.0117 -0.0008 -0.0006 -0.0005 8.5460 30.4212 39.1142 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 -86.8381 30.3705 39.0166 50.2700 66.7896 73.2363 104.5036 119.9136 142.7940 155.3010 156.8973 226.2228 229.6261 246.1218 278.9492 287.2246 293.2994 322.4332 348.7532 367.2997 385.7601 415.4016 436.8161 448.2531 490.0474 564.9137 600.4782 622.0356 665.4813 682.1224 706.5906 711.3581 733.1361 773.7475 832.5206 867.5276 879.7972 910.2550 932.8369 954.6178 967.3685 988.6969 1003.3564 1005.1377 1034.7818 1085.5570 1124.5909 1132.7431 1148.8284 1159.7204 1167.5648 1206.7246 1220.5380 1251.9661 1279.9719 1289.5686 1303.5055 1319.3625 1341.2729 1351.8001 1359.0878 1379.5540 1396.5914 1426.0626 1428.1106 1452.5061 1459.0142 1460.5321 1466.2304 1474.1566 1490.3550 1585.3126 1646.4124 1656.1481 1658.1633 2969.8779 2977.5952 3018.3081 3028.8603 3044.3612 3068.2992 3083.3353 3090.2136 3100.5291 3115.3014 3118.4306 3121.3780 3152.8450 3202.0313 3517.2738 1.0369 9.6897 4.9256 3.9786 3.1525 3.7383 4.5297 4.0523 6.2421 7.7783 6.6201 3.4197 2.4996 1.6161 2.1661 4.2843 2.4261 3.1817 3.0943 9.0990 5.9623 2.3467 7.9931 3.2576 3.2499 3.6844 4.7104 2.1737 3.3572 4.1245 7.3519 4.9532 3.3201 1.8395 2.3072 2.3727 3.3923 1.5055 2.5397 1.3411 2.6072 1.3110 1.7372 1.5417 2.1621 2.1772 1.9126 1.6605 2.4744 3.1078 3.7983 1.2897 1.9390 1.6738 1.3966 1.3326 1.5462 1.7728 1.6429 2.7926 1.7228 1.8296 1.2228 1.2139 1.1708 1.0794 1.0647 1.0980 1.1061 1.0534 1.0663 10.7372 6.1415 8.1479 4.6856 1.0439 1.0591 1.0354 1.0595 1.1020 1.0879 1.0912 1.0615 1.1015 1.0987 1.1000 1.0937 1.1037 1.1141 1.0768 0.0046 0.0053 0.0044 0.0059 0.0083 0.0118 0.0291 0.0343 0.0750 0.1105 0.0960 0.1031 0.0777 0.0577 0.0993 0.2082 0.1230 0.1949 0.2217 0.7232 0.5228 0.2386 0.8986 0.3856 0.4598 0.6927 1.0007 0.4955 0.8760 1.1307 2.1626 1.4768 1.0514 0.6488 0.9421 1.0521 1.5471 0.7349 1.3021 0.7200 1.4375 0.7551 1.0304 0.9177 1.3640 1.5117 1.4251 1.2553 1.9241 2.4627 3.0507 1.1065 1.7018 1.5457 1.3481 1.3057 1.5479 1.8181 1.7414 3.0066 1.8749 2.0516 1.4052 1.4545 1.4068 1.3417 1.3353 1.3800 1.4010 1.3488 1.3954 15.8991 9.8085 13.1673 7.5904 5.4247 5.5323 5.5577 5.7270 6.0176 6.0346 6.1124 5.9723 6.2387 6.2824 6.3027 6.2782 6.4643 6.7304 7.8488 0.0029 0.3518 0.5825 0.0421 0.4437 0.5304 1.7062 2.0133 0.2963 5.3906 7.8927 0.2096 0.2010 1.1430 3.4560 5.5639 2.3357 2.1254 6.7555 29.9175 22.9151 0.9745 14.1753 16.8643 16.0584 6.9595 13.4416 6.2967 12.9853 5.4563 1.6866 9.2556 21.4338 97.6358 3.3208 5.9172 5.1375 7.4216 14.7415 80.0049 19.3952 4.2193 28.1749 49.7483 4.4745 4.9947 8.7006 21.0557 11.5392 18.9063 34.1568 37.0691 14.5885 15.4547 31.6878 7.6249 46.5814 66.3541 149.0395 142.4834 45.0269 5.6953 25.1552 119.4190 13.1274 13.4764 5.7495 20.3023 24.3927 19.7718 12.7385 355.5086 339.4174 206.1847 16.0468 27.8981 8.9164 20.0397 7.3008 11.6407 22.3733 3.1293 8.8374 3.2423 9.8019 11.9100 8.7985 0.1837 19.0401 67.4930 35 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.41 0.31 -0.16 0.03 -0.31 0.47 0.51 -0.03 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.10 -0.02 0.06 -0.24 0.17 0.11 -0.17 0.07 -0.25 0.32 -0.17 -0.09 0.04 -0.01 -0.06 0.07 -0.03 0.03 -0.10 0.03 0.02 -0.06 0.00 -0.02 -0.12 0.02 0.01 -0.11 0.08 0.04 -0.08 0.03 0.09 -0.03 -0.03 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