Gaussian 09 GINC-KIMIK2063 CBGUSER 000128600 EM64L-G09RevD.01 2-Jul-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 415.9767999999998 0 1 AuxInfo=1/0/N:14,19,15,16,17,13,8,11,18,9,21,20,10,12,22,7,2,1,5,4,6,3/E:(4,5)(11,12)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:32BrBrOO1OOC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3;s7;;s3s9;s7;s4s8s9;s9;s8;s10;s11;s11;s5s13;s15s18;s1s17;s2s16;s6s20s21;s13;s14;s14;s14;s15;s16;s17;s19;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27676.inp" -scrdir="/scratch/" chk=000128600.chk nprocshared=4 mem=3GB #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 000128600 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 79 79 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 5 5 6 6 7 7 8 8 9 9 9 10 11 11 13 13 14 14 14 15 15 16 16 17 17 18 19 20 21 20 21 7 10 12 18 31 22 32 8 11 12 14 10 12 13 15 16 17 18 23 24 25 26 19 27 21 28 20 29 19 30 22 22 1.8964 1.8964 1.384 1.3688 1.2247 1.3615 0.9726 1.3655 0.9728 1.3483 1.4694 1.4916 1.5015 1.3912 1.4708 1.3977 1.3953 1.3951 1.3951 1.3954 1.0869 1.0953 1.0952 1.0933 1.3948 1.0866 1.3948 1.0884 1.3948 1.0883 1.3951 1.0868 1.3948 1.3949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 18 22 3 3 8 7 7 12 10 10 12 3 3 9 7 7 16 4 4 8 9 9 18 8 8 8 24 24 25 10 10 19 11 11 21 11 11 20 5 5 13 15 15 18 1 1 17 2 2 16 6 6 20 3 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 10 31 32 8 11 11 12 14 14 12 13 13 9 15 15 16 17 17 8 9 9 18 23 23 24 25 26 25 26 26 19 27 27 21 28 28 20 29 29 13 19 19 18 30 30 17 22 22 16 22 22 20 21 21 118.5903 108.9137 108.4637 125.2962 111.9982 122.7054 117.6126 126.665 115.7203 118.9372 120.2588 120.8039 122.7129 117.2197 120.0674 120.0077 120.0271 119.9652 122.1051 121.0462 116.8486 119.6125 121.0155 119.372 110.1914 110.2164 113.2828 108.4222 107.2893 107.264 119.8573 120.5121 119.6306 120.0117 119.7992 120.1891 120.019 119.7912 120.1898 119.9462 119.9091 120.1447 120.0591 119.2528 120.6881 118.6764 121.3245 119.9991 118.6598 121.3358 120.0044 120.0177 119.9818 120.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 7 7 31 31 32 32 3 3 11 11 3 3 8 8 7 7 14 14 7 7 7 12 12 12 12 12 13 13 10 10 13 13 10 10 12 12 3 3 9 9 7 7 17 17 7 7 16 16 9 9 23 23 10 10 27 27 11 11 28 28 11 11 29 29 5 5 13 13 1 1 17 17 2 2 16 16 3 3 3 3 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 7 7 10 10 18 18 22 22 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 14 14 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 19 19 19 19 22 22 22 22 22 22 22 22 8 11 9 15 13 19 20 21 12 14 12 14 16 17 16 17 4 9 4 9 24 25 26 24 25 26 3 15 3 15 4 8 4 8 18 23 18 23 19 27 19 27 21 28 21 28 20 29 20 29 5 19 5 19 18 30 18 30 2 22 2 22 1 22 1 22 15 30 15 30 6 21 6 21 6 20 6 20 -0.4141 179.7634 0.0668 -179.8718 179.9846 0.0054 0.0105 179.9889 0.5879 -178.8633 -179.6077 0.9411 -90.1769 89.7501 89.9953 -90.0777 179.4757 -0.4234 -1.013 179.0879 -120.1416 120.2386 0.0558 60.3983 -59.2215 -179.4043 0.0497 179.9867 -179.9631 -0.0262 -179.7738 0.1265 0.2391 -179.8606 0.0169 -179.976 -179.9962 0.0109 179.9559 -0.0425 0.0156 -179.9828 179.933 -0.0176 0.006 -179.9446 -179.933 0.0409 -0.006 179.9679 -179.9763 0.0029 0.0168 179.9959 0.0042 179.9914 -179.9974 -0.0102 -179.9528 -0.0007 -0.0024 179.9497 -179.9417 0.0007 0.0845 -179.9731 179.9658 -0.0212 -0.0134 179.9996 -0.0762 179.9455 179.983 0.0047 -0.0322 179.9462 -179.9831 -0.0047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 192 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= 11325 NPrTT= 57753 LenC2= 9863 LenP2D= 31923. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 242 RedAO= T EigKep= 4.12D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00751 0.01140 0.01620 0.01812 0.01879 0.01916 0.02070 0.02117 0.02134 0.02138 0.02145 0.02150 0.02154 0.02155 0.02155 0.02157 0.02157 0.02158 0.02160 0.02166 0.02174 0.02192 0.02201 0.02483 0.02525 0.03676 0.06888 0.07261 0.14382 0.15200 0.15649 0.15866 0.15951 0.16012 0.16020 0.16049 0.16089 0.16497 0.17750 0.18549 0.19918 0.22250 0.22804 0.23520 0.23668 0.23914 0.24227 0.24625 0.24785 0.24946 0.25006 0.25037 0.25064 0.25207 0.26160 0.26330 0.30891 0.32309 0.33298 0.34046 0.34295 0.34470 0.34874 0.35016 0.35153 0.35184 0.35220 0.36218 0.38068 0.40808 0.42127 0.42368 0.42474 0.43522 0.45532 0.45911 0.46161 0.46355 0.46497 0.46639 0.47012 0.47454 0.48296 0.50433 0.52401 0.52636 0.53196 0.57565 0.88105 RFO step: Lambda=-2.23940815D-08. 1 2 0.00052955 0.00000026 0.00000024 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 3.71953 3.67701 2.66546 2.65423 2.41331 2.65166 1.86932 2.61270 1.88150 2.62292 2.79795 2.80277 2.85981 2.67826 2.80598 2.67439 2.66498 2.68581 2.68730 2.65556 2.06616 2.09212 2.08415 2.08303 2.65524 2.06632 2.65277 2.06182 2.64432 2.06312 2.69391 2.07355 2.68771 2.68319 2.09312 1.94428 1.92988 2.13070 1.91138 2.24090 2.10110 2.16235 2.01919 2.09090 2.07593 2.11628 2.11927 2.03962 2.12423 2.12852 2.08294 2.07127 2.12633 2.12633 2.03043 2.09200 2.07741 2.11378 1.95114 1.88875 1.96459 1.84959 1.89277 1.91336 2.07481 2.08947 2.11890 2.10564 2.10089 2.07609 2.08986 2.08887 2.10446 2.04451 2.13522 2.10345 2.09596 2.08782 2.09940 2.09067 2.05461 2.13790 2.08851 2.07497 2.11966 2.16497 2.07643 2.04177 -0.02940 3.13218 -0.00615 -3.13560 3.14046 -0.00127 0.00101 3.13659 0.04542 -3.05943 -3.12022 0.05812 -2.56275 0.54593 0.60045 -2.57405 3.13041 -0.02608 -0.04503 3.08167 -1.62146 2.63131 0.51403 1.55531 -0.47510 -2.59239 0.02374 -3.13059 -3.13145 -0.00258 3.11902 -0.00767 -0.00866 -3.13535 0.00115 -3.13726 3.12895 -0.00947 3.13178 -0.00509 0.00237 -3.13450 3.12971 0.02458 0.02081 -3.08432 -3.13367 0.00826 -0.02391 3.11803 -3.14130 0.00042 -0.00295 3.13877 -0.00073 -3.14037 3.13605 -0.00359 -3.13377 -0.00265 -0.02814 3.10299 -3.13040 0.00924 0.01085 -3.13269 3.14109 -0.00247 -0.00064 3.13899 0.00099 -3.13470 -3.13869 0.00880 -0.01688 3.11912 3.13510 -0.01208 0.00001 0.00000 -0.00001 0.00005 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00004 0.00004 -0.00003 -0.00001 0.00001 0.00005 0.00001 -0.00001 0.00003 0.00004 0.00000 -0.00003 0.00004 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00005 0.00003 -0.00002 -0.00002 0.00006 -0.00004 0.00002 0.00002 -0.00004 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00003 0.00004 -0.00002 -0.00001 0.00005 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00013 -0.00002 0.00012 0.00007 0.00003 -0.00009 -0.00002 0.00001 0.00002 0.00001 0.00004 -0.00005 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00015 0.00005 0.00013 0.00008 0.00005 0.00002 0.00018 0.00017 -0.00035 -0.00029 -0.00022 -0.00016 -0.00027 -0.00007 -0.00039 -0.00019 0.00030 0.00025 0.00025 0.00020 0.00111 0.00111 0.00115 0.00116 0.00116 0.00120 -0.00020 -0.00016 -0.00010 -0.00006 -0.00003 0.00001 -0.00014 -0.00009 0.00002 0.00001 0.00012 0.00011 0.00008 0.00008 0.00004 0.00004 0.00015 0.00026 -0.00005 0.00006 -0.00016 -0.00020 0.00004 0.00000 0.00001 0.00003 0.00002 0.00004 0.00002 0.00002 0.00002 0.00002 0.00002 0.00004 -0.00009 -0.00006 0.00001 -0.00002 0.00005 0.00002 -0.00003 -0.00002 -0.00005 -0.00005 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00008 0.00002 0.00000 0.00010 0.00004 0.00003 -0.00001 0.00000 0.00003 -0.00002 -0.00005 -0.00004 0.00001 -0.00003 -0.00002 0.00002 -0.00001 -0.00002 0.00003 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0.00023 0.00017 0.00014 0.00022 0.00050 0.00033 -0.00040 -0.00060 -0.00026 -0.00045 -0.00020 -0.00003 -0.00033 -0.00016 0.00018 0.00037 0.00036 0.00055 0.00151 0.00144 0.00159 0.00133 0.00125 0.00141 -0.00024 -0.00018 -0.00011 -0.00005 0.00014 -0.00005 0.00000 -0.00019 -0.00001 -0.00002 0.00012 0.00012 0.00013 0.00011 0.00007 0.00005 0.00023 0.00028 0.00006 0.00011 -0.00013 -0.00018 0.00004 -0.00001 0.00013 0.00005 0.00013 0.00006 -0.00003 0.00001 -0.00001 0.00003 -0.00006 -0.00007 -0.00011 -0.00011 -0.00005 -0.00014 -0.00001 -0.00009 -0.00011 -0.00015 -0.00003 -0.00007 -0.00012 0.00005 -0.00004 0.00013 0.00012 -0.00003 0.00013 -0.00002 3.71960 3.67701 2.66542 2.65437 2.41332 2.65168 1.86932 2.61274 1.88154 2.62289 2.79793 2.80277 2.85982 2.67820 2.80600 2.67442 2.66497 2.68580 2.68734 2.65555 2.06615 2.09211 2.08417 2.08303 2.65524 2.06631 2.65278 2.06181 2.64431 2.06312 2.69392 2.07354 2.68766 2.68321 2.09313 1.94426 1.92992 2.13071 1.91143 2.24084 2.10110 2.16238 2.01917 2.09091 2.07588 2.11631 2.11923 2.03955 2.12435 2.12865 2.08288 2.07121 2.12637 2.12627 2.03044 2.09196 2.07739 2.11383 1.95108 1.88872 1.96460 1.84969 1.89286 1.91325 2.07472 2.08950 2.11896 2.10566 2.10096 2.07601 2.08989 2.08887 2.10443 2.04451 2.13517 2.10350 2.09596 2.08785 2.09938 2.09066 2.05459 2.13794 2.08847 2.07497 2.11969 2.16499 2.07647 2.04171 -0.02931 3.13216 -0.00591 -3.13542 3.14060 -0.00105 0.00151 3.13692 0.04502 -3.06002 -3.12047 0.05767 -2.56295 0.54590 0.60012 -2.57421 3.13059 -0.02570 -0.04467 3.08222 -1.61995 2.63275 0.51562 1.55663 -0.47385 -2.59098 0.02349 -3.13077 -3.13155 -0.00263 3.11916 -0.00773 -0.00866 -3.13555 0.00114 -3.13728 3.12907 -0.00935 3.13191 -0.00498 0.00244 -3.13445 3.12994 0.02486 0.02087 -3.08421 -3.13380 0.00808 -0.02386 3.11802 -3.14117 0.00047 -0.00282 3.13883 -0.00076 -3.14037 3.13604 -0.00356 -3.13384 -0.00272 -0.02824 3.10288 -3.13045 0.00911 0.01084 -3.13278 3.14098 -0.00261 -0.00067 3.13892 0.00087 -3.13465 -3.13873 0.00893 -0.01676 3.11909 3.13523 -0.01210 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000008 0.003631 0.000530 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.511792e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 5 5 6 6 7 7 8 8 9 9 9 10 11 11 13 13 14 14 14 15 15 16 16 17 17 18 19 20 21 20 21 7 10 12 18 31 22 32 8 11 12 14 10 12 13 15 16 17 18 23 24 25 26 19 27 21 28 20 29 19 30 22 22 1.9683 1.9458 1.4105 1.4046 1.2771 1.4032 0.9892 1.3826 0.9956 1.388 1.4806 1.4832 1.5133 1.4173 1.4849 1.4152 1.4102 1.4213 1.4221 1.4053 1.0934 1.1071 1.1029 1.1023 1.4051 1.0934 1.4038 1.0911 1.3993 1.0918 1.4256 1.0973 1.4223 1.4199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 18 22 3 3 8 7 7 12 10 10 12 3 3 9 7 7 16 4 4 8 9 9 18 8 8 8 24 24 25 10 10 19 11 11 21 11 11 20 5 5 13 15 15 18 1 1 17 2 2 16 6 6 20 3 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 10 31 32 8 11 11 12 14 14 12 13 13 9 15 15 16 17 17 8 9 9 18 23 23 24 25 26 25 26 26 19 27 27 21 28 28 20 29 29 13 19 19 18 30 30 17 22 22 16 22 22 20 21 21 119.9267 111.3988 110.5739 122.08 109.5141 128.3942 120.3844 123.8936 115.6913 119.7995 118.9419 121.2539 121.4254 116.8616 121.7092 121.9551 119.3435 118.6752 121.8295 121.8299 116.3349 119.8626 119.0266 121.1106 111.792 108.2175 112.5626 105.9737 108.4477 109.6277 118.8776 119.7178 121.404 120.6443 120.3721 118.9513 119.7399 119.6835 120.5766 117.142 122.3392 120.5188 120.0897 119.6235 120.2867 119.7867 117.7206 122.4925 119.6628 118.8871 121.4474 124.0438 118.9706 116.9848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 7 7 31 31 32 32 3 3 11 11 3 3 8 8 7 7 14 14 7 7 7 12 12 12 12 12 13 13 10 10 13 13 10 10 12 12 3 3 9 9 7 7 17 17 7 7 16 16 9 9 23 23 10 10 27 27 11 11 28 28 11 11 29 29 5 5 13 13 1 1 17 17 2 2 16 3 3 3 3 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 7 7 10 10 18 18 22 22 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 14 14 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 19 19 19 19 22 22 22 22 22 22 22 8 11 9 15 13 19 20 21 12 14 12 14 16 17 16 17 4 9 4 9 24 25 26 24 25 26 3 15 3 15 4 8 4 8 18 23 18 23 19 27 19 27 21 28 21 28 20 29 20 29 5 19 5 19 18 30 18 30 2 22 2 22 1 22 1 22 15 30 15 30 6 21 6 21 6 20 6 -1.6847 179.4607 -0.3521 -179.6566 179.935 -0.0726 0.0578 179.7135 2.6023 -175.2924 -178.7752 3.3301 -146.8348 31.2797 34.4035 -147.482 179.3594 -1.494 -2.5798 176.5668 -92.9029 150.7632 29.4517 89.1124 -27.2214 -148.5329 1.36 -179.3693 -179.4186 -0.148 178.7069 -0.4396 -0.496 -179.6425 0.066 -179.752 179.2757 -0.5424 179.4379 -0.2914 0.1356 -179.5937 179.319 1.4084 1.1924 -176.7183 -179.5462 0.4733 -1.3697 178.6499 -179.9834 0.024 -0.1692 179.8382 -0.042 -179.9302 179.6825 -0.2057 -179.5521 -0.1518 -1.6121 177.7882 -179.3587 0.5297 0.6216 -179.4901 179.9712 -0.1413 -0.0366 179.8509 0.0568 -179.6051 -179.8337 0.5044 -0.9672 178.7126 179.628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 415.9767999999998 AuxInfo=1/0/N:14,19,15,16,17,13,8,11,18,9,21,20,10,12,22,7,2,1,5,4,6,3/E:(4,5)(11,12)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:32BrBrOO1OOC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3;s7;;s3s9;s7;s4s8s9;s9;s8;s10;s11;s11;s5s13;s15s18;s1s17;s2s16;s6s20s21;s13;s14;s14;s14;s15;s16;s17;s19;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.743707 0.000000 5.896682 5.900051 0.000000 8.212453 8.197935 4.070472 0.000000 11.040692 11.031781 5.517449 5.083149 0.000000 3.094867 3.094488 6.275107 8.805650 11.788186 0.000000 5.315030 5.314467 1.383960 3.555423 6.335632 5.625058 0.000000 6.049164 6.048316 2.426861 2.380443 6.168270 6.454881 1.348311 0.000000 7.792367 7.786019 2.422271 2.349723 3.658502 8.392171 2.783317 2.523872 0.000000 7.116599 7.115547 1.368835 3.583565 4.149777 7.639370 2.366890 2.819902 1.391188 0.000000 4.155020 4.154749 2.366033 4.845965 7.736536 4.155620 1.469439 2.473503 4.244489 3.644331 0.000000 7.350007 7.341996 2.845837 1.224691 4.881449 7.903650 2.430460 1.491608 1.470833 2.465536 3.817550 0.000000 9.100935 9.092092 3.688279 2.822254 2.387005 9.781917 4.180661 3.819500 1.397678 2.418374 5.639436 2.494466 0.000000 6.035737 6.053550 3.836221 2.811957 7.414498 6.356155 2.547634 1.501545 3.870954 4.319606 3.039136 2.534464 5.028005 0.000000 7.910816 7.910900 2.359586 4.759964 3.658889 8.451783 3.627254 4.213490 2.413958 1.395264 4.720223 3.751568 2.794541 5.714047 0.000000 4.685889 2.842384 3.213702 5.617497 8.494027 3.662564 2.481140 3.336374 5.083788 4.460668 1.395101 4.651688 6.445632 3.682256 5.439318 0.000000 2.842630 4.685697 3.210394 5.626710 8.498438 3.662703 2.481422 3.337268 5.087620 4.460790 1.395149 4.657114 6.450610 3.670669 5.438468 2.416003 0.000000 9.732678 9.725368 4.156084 4.215106 1.361516 10.426870 5.000880 4.936578 2.414173 2.788262 6.385511 3.768436 1.395437 6.265162 2.416883 7.155807 7.159501 0.000000 9.199193 9.195774 3.642191 5.010597 2.386270 9.829490 4.780846 5.094577 2.786691 2.414562 6.002180 4.257373 2.418442 6.552625 1.394840 6.726083 6.727340 1.395106 0.000000 1.896414 4.180057 4.443086 6.920944 9.842379 2.390674 3.761556 4.600513 6.447673 5.755508 2.416418 5.988343 7.819773 4.693581 6.646177 2.789777 1.394823 8.494748 7.980721 0.000000 4.179991 1.896404 4.445421 6.913420 9.838546 2.390357 3.761304 4.599810 6.444611 5.755371 2.416288 5.984082 7.815636 4.702595 6.646835 1.394823 2.789599 8.491605 7.979630 2.415903 0.000000 2.879571 2.879827 4.946571 7.481099 10.447927 1.365464 4.259595 5.116142 7.028294 6.303862 2.790156 6.551355 8.419359 5.133188 7.174504 2.416012 2.415832 9.087638 8.538190 1.394752 1.394884 0.000000 9.753015 9.741619 4.584214 2.557966 2.618527 10.467342 4.845612 4.205220 2.168019 3.408691 6.313564 2.731165 1.086877 5.174799 3.881350 7.111108 7.117572 2.148565 3.398572 8.494238 8.488793 9.102293 0.000000 6.972725 6.214565 4.452922 2.790748 7.567697 6.947097 3.248164 2.142316 4.190878 4.797465 3.780031 2.807685 5.211319 1.095261 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.21445 0.80028 1.27804 1.36826 1.02505 0.43576 0.53907 0.22695 0.01556 0.01739 0.01143 1.21359 0.79682 1.30019 1.35725 1.00621 0.43856 0.53415 0.22308 0.02265 0.02033 0.01692 1.13225 0.85935 0.94712 0.88994 1.04940 1.16546 1.25439 0.17096 0.30652 0.44692 1.13244 0.85924 0.97055 0.84481 1.28505 1.13650 0.98366 0.38331 0.25126 0.35303 1.13224 0.85948 0.94806 0.88309 1.04350 1.12520 1.31501 0.26806 0.30868 0.52036 1.13225 0.85944 0.94871 0.89445 1.03838 1.29495 1.14634 0.26217 0.50405 0.29896 1.17433 0.81370 0.76313 0.38914 0.89038 0.84475 0.83473 -0.05423 0.05440 0.25187 1.17432 0.81384 0.74699 0.41769 0.90836 0.91370 0.79278 -0.05255 -0.09446 0.24171 1.17424 0.81374 0.75256 0.42003 0.93464 0.91887 0.80506 -0.10032 -0.17939 0.25218 1.17427 0.81376 0.77005 0.27781 0.76294 0.98458 0.85233 0.05146 -0.05380 0.18797 1.17422 0.81381 0.75027 0.40336 0.90720 0.82184 0.92328 -0.09526 0.22467 -0.27169 1.17444 0.81371 0.78292 0.30606 0.92641 0.89046 0.72569 0.07709 0.07509 0.17275 1.17426 0.81400 0.74620 0.57189 0.92600 0.94833 0.78051 0.16197 0.16882 0.21543 1.17414 0.81428 0.72409 0.72454 0.92593 0.88493 0.94275 0.19662 0.17793 0.23136 1.17431 0.81404 0.74990 0.52910 0.92789 0.94005 0.77776 0.04337 0.16083 0.23260 1.17435 0.81388 0.75459 0.53090 0.90780 0.77225 0.95241 0.06017 0.19925 0.17260 1.17434 0.81389 0.75358 0.52863 0.90515 0.77703 0.95240 0.05843 0.19957 0.17690 1.17437 0.81396 0.77621 0.28106 0.78089 0.97673 0.81448 -0.00025 -0.14540 0.19360 1.17429 0.81408 0.74670 0.54858 0.92954 0.92271 0.80132 0.13054 0.08221 0.26803 1.17433 0.81396 0.73003 0.72985 0.91987 0.88185 0.80229 0.21407 0.30632 -0.09314 1.17435 0.81397 0.73203 0.73610 0.91913 0.85857 0.81675 0.13749 0.28246 -0.07757 1.17433 0.81388 0.77345 0.24246 0.79393 0.83807 0.94996 0.02436 0.14730 -0.35787 0.50748 0.18774 0.50933 0.23328 0.50945 0.23457 0.51339 0.25308 0.51471 0.22070 0.51312 0.21696 0.51379 0.21999 0.51751 0.25045 0.49370 0.14870 0.48617 0.16628 0.0935 4.0468 -1.7341 4.4037 -141.2697 -144.4992 -141.2581 24.8218 10.3880 -1.1718 1.0727 -2.1569 1.0842 24.8218 10.3880 -1.1718 306.4343 28.3568 -0.6023 107.6562 113.8814 -63.5423 61.1140 -10.3752 -0.7592 7.7469 -10681.1841 -1453.2334 -1756.4789 705.6339 379.5790 305.0410 0.3932 -1.7269 0.3240 -1923.6765 -2104.0625 -562.7978 -45.9630 2.2336 -1.0608 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 0 415.9767999999998 AuxInfo=1/0/N:14,19,15,16,17,13,8,11,18,9,21,20,10,12,22,7,2,1,5,4,6,3/E:(4,5)(11,12)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:32BrBrOO1OOC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3;s7;;s3s9;s7;s4s8s9;s9;s8;s10;s11;s11;s5s13;s15s18;s1s17;s2s16;s6s20s21;s13;s14;s14;s14;s15;s16;s17;s19;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.806074 0.000000 5.382445 6.498505 0.000000 8.990410 7.959917 4.166092 0.000000 10.636765 11.736606 5.607581 5.140980 0.000000 3.168559 3.069656 6.334488 9.081727 11.941558 0.000000 5.424305 5.439163 1.410499 3.658058 6.446333 5.731402 0.000000 6.678964 5.868357 2.448586 2.414239 6.204368 6.689554 1.387991 0.000000 7.770243 8.126376 2.461146 2.415760 3.700460 8.542771 2.847233 2.521612 0.000000 6.650011 7.756061 1.404559 3.681466 4.203327 7.738679 2.437013 2.848904 1.417272 0.000000 4.261807 4.247851 2.361554 4.989667 7.837084 4.250855 1.480612 2.582909 4.310892 3.690126 0.000000 7.828810 7.294703 2.889070 1.277069 4.923518 8.114547 2.491742 1.483162 1.484860 2.511006 3.911793 0.000000 9.024360 9.502973 3.738049 2.895357 2.396423 9.940673 4.261729 3.837243 1.415225 2.439832 5.720475 2.527494 0.000000 7.212816 5.323768 3.858156 2.827055 7.458310 6.652144 2.561140 1.513345 3.883589 4.359607 3.153707 2.536946 5.062358 0.000000 6.984519 8.830915 2.398242 4.881447 3.750229 8.491142 3.700050 4.256941 2.469521 1.410249 4.748757 3.818450 2.843635 5.768026 0.000000 4.766738 2.908658 3.635565 5.488240 8.913693 3.709133 2.537655 3.170339 5.297633 4.881909 1.421270 4.611353 6.699774 3.141452 6.007411 0.000000 2.927239 4.765191 2.739071 6.108756 8.292725 3.755038 2.505605 3.772650 5.048833 4.116397 1.422058 4.951267 6.396397 4.447659 4.855706 2.445795 0.000000 9.276376 10.397853 4.204793 4.298377 1.403198 10.538918 5.082312 4.960763 2.440926 2.800868 6.450222 3.809888 1.405263 6.305249 2.452542 7.555915 6.893889 0.000000 8.349972 10.099254 3.685680 5.123044 2.478158 9.885770 4.860038 5.132708 2.833863 2.424253 6.045078 4.318374 2.457967 6.605066 1.405091 7.261176 6.234735 1.425558 0.000000 1.968291 4.225850 4.106278 7.365665 9.668564 2.477115 3.788648 4.974952 6.432873 5.492058 2.440198 6.255886 7.788227 5.390175 6.154447 2.798532 1.399313 8.269207 7.549999 0.000000 4.235457 1.945790 4.754746 6.873629 10.207652 2.414391 3.820971 4.550368 6.636359 6.089574 2.454488 6.002247 8.044435 4.397113 7.096881 1.403785 2.819554 8.830358 8.416136 2.423142 0.000000 2.915722 2.910583 4.983698 7.740663 10.586517 1.382580 4.349391 5.336531 7.161862 6.385129 2.869014 6.745927 8.561846 5.413142 7.198859 2.463016 2.473700 9.185267 8.581858 1.422277 1.419882 0.000000 9.907031 9.956324 4.623265 2.584604 2.628979 10.638893 4.908084 4.197980 2.167928 3.427681 6.388576 2.734169 1.093365 5.182506 3.936939 7.240141 7.194400 2.181276 3.455711 8.577165 8.622785 9.256802 0.000000 7.719065 5.009098 4.411837 3.201604 7.899980 6.788612 3.128144 2.181710 4.406796 4.912756 3.579261 3.064590 5.527073 1.107103 6.304169 3.208601 4.974667 6.783687 7.118154 5.803867 4.411639 5.615355 5.583764 0.000000 8.089079 6.280099 4.536239 2.402840 7.348954 7.632919 3.385196 2.133105 4.025965 4.777403 4.145135 2.578610 4.996607 1.102885 6.166565 4.218946 5.355741 6.325006 6.825827 6.338980 5.432684 6.413615 4.910784 1.764671 0.000000 6.581888 4.679909 4.142396 3.833363 8.285669 5.874307 2.768911 2.187549 4.652133 4.895619 2.871013 3.434529 5.907314 1.102291 6.266854 2.694080 4.032768 7.077034 7.233429 4.783895 3.749808 4.707910 6.112204 1.792500 1.802256 0.000000 6.348624 8.782656 2.604667 5.826774 4.655989 8.109822 4.013331 4.853745 3.452611 2.171011 4.767055 4.681625 3.936897 6.346649 1.093448 6.060332 4.584138 3.453755 2.184273 5.759656 6.987431 6.895959 5.030123 6.878931 6.865373 6.708052 0.000000 5.856867 2.987224 4.014417 5.022459 8.857467 4.568396 2.774608 2.954785 5.224557 5.071846 2.185988 4.330092 6.572536 2.614778 6.302466 1.091066 3.440690 7.557912 7.444641 3.888862 2.154959 3.439970 6.977402 2.356453 3.688989 2.372485 6.510911 0.000000 3.031479 5.856800 2.433644 6.148968 7.702827 4.642820 2.709973 4.004784 4.754295 3.663306 2.179873 4.937010 5.999732 4.928458 4.178277 3.437112 1.091758 6.325626 5.545474 2.168934 3.911254 3.459643 6.879454 5.578172 5.720293 4.632242 3.805426 4.348359 0.000000 8.816623 10.967331 4.564581 6.200970 2.739919 10.568830 5.827859 6.197575 3.931128 3.420495 6.917174 5.415639 3.450690 7.681575 2.168519 8.162373 6.958151 2.194081 1.097273 8.211341 9.250328 9.310262 4.363376 8.190835 7.916902 8.278882 2.517320 8.405677 6.186257 0.000000 10.862272 12.333715 6.056908 6.069142 0.989202 12.358270 7.039726 6.948055 4.426643 4.678105 8.366145 5.749564 3.240442 8.268966 3.937322 9.501238 8.692268 1.990067 2.542539 10.038935 10.746566 11.028542 3.600906 8.723970 8.220370 9.053561 4.677326 9.519614 8.022465 2.381459 0.000000 2.544446 4.065145 6.607274 9.642877 12.187362 0.995648 6.173787 7.234224 8.916943 8.003088 4.716428 8.615169 10.290520 7.324536 8.628034 4.428107 3.933021 10.786447 10.031588 2.540668 3.253484 1.967316 11.049342 7.556623 8.285207 6.544048 8.143074 5.374020 4.648320 10.639890 12.541132 0.000000 0.2627997 0.0883204 0.0684742 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 233 233 233 233 233 MxSgAt= 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 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= 11325 NPrTT= 57753 LenC2= 9810 LenP2D= 31629. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 242 RedAO= T EigKep= 4.57D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 233 233 233 233 233 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -941.801333888355 -941.138263822790 0.663070065565 -941.785116480336 -0.646852657545 -942.113309315221 -0.328192834885 -942.123499011584 -0.010189696363 -942.165345246317 -0.041846234733 -942.169005460334 -0.003660214017 -942.169546975520 -0.000541515186 -942.169590594219 -0.000043618699 -942.169595880457 -0.000005286238 -942.169596416557 -0.000000536100 -942.169596576250 -0.000000159692 -942.169596615484 -0.000000039235 -942.169596625337 -0.000000009853 -942.169596626177 -0.000000000840 -942.169596626206 -0.000000000029 -942.169596626235 -0.000000000029 -942.169596626 17 9.215047154851e+02 -5.385233404098e+03 1.923490486714e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197210 IEndB= 197210 NGot= 402653184 MDV= 402531421 LenX= 402531421 LenY= 402472416 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. Fock matrices will be formed incrementally for 20 cycles. 3.67669882e-02 1.59213491e+00 -6.82266356e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 35 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.013746281 0.002319764 -0.019890017 -0.011740436 0.001956906 0.014221429 -0.016902216 0.007896785 0.000441945 0.029748929 -0.065537108 0.000272183 0.025105763 -0.015415325 0.000103465 -0.012233219 0.002015974 0.022541644 -0.022148970 0.005601977 -0.000745193 0.028391592 -0.016161961 -0.000785788 -0.004097984 -0.011516221 0.000055352 0.015474180 0.014561783 0.000002813 0.004640041 0.003812325 -0.000926153 -0.028488610 0.039823717 -0.000093095 0.012600877 -0.002440546 0.000031839 -0.006914479 0.005278253 0.000772697 0.000513373 0.015267286 -0.000108541 0.000666740 0.000256453 0.009920646 0.001718935 0.000125702 -0.012883209 -0.013366856 -0.008662454 -0.000034509 -0.014248351 0.012965425 -0.000112167 0.027100744 -0.004914400 0.002635795 0.011349324 -0.002135529 0.004127329 -0.015674414 0.002903149 -0.002603688 -0.000955457 -0.005597356 0.000046967 0.004196993 -0.004941788 0.002749357 0.004551577 -0.004746141 -0.002792971 -0.005964611 0.003477769 0.000048198 -0.004668511 0.003158114 0.000014442 0.000996991 -0.000111711 0.003384277 0.001745092 -0.000197233 -0.003155362 0.003765942 0.006628506 0.000003149 0.011439324 0.012112410 0.000001109 -0.012856023 0.002215473 -0.017243945 0.065537108 0.012991532 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -942.194650468089 -942.194662914184 -0.000012446094 -942.194662485169 0.000000429014 -942.194662977215 -0.000000492045 -942.194662999300 -0.000000022085 -942.194663008890 -0.000000009590 -942.194663009212 -0.000000000322 -942.194663009239 -0.000000000027 -942.194663009260 -0.000000000021 -942.194663009 9 9.201012344908e+02 -5.338296217599e+03 1.900862614532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197210 IEndB= 197210 NGot= 402653184 MDV= 402531421 LenX= 402531421 LenY= 402472416 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.845583 -18.826874 -18.807773 -18.741179 -10.016224 -10.003275 -9.992956 -9.991862 -9.988599 -9.985870 -9.985429 -9.955821 -9.947162 -9.946039 -9.938907 -9.937329 -9.936507 -9.936221 -9.921114 -9.898173 -1.029550 -1.012411 -0.986634 -0.935010 -0.835427 -0.806530 -0.794693 -0.775076 -0.751813 -0.724407 -0.709772 -0.699474 -0.693134 -0.651542 -0.621537 -0.595059 -0.587248 -0.575317 -0.552136 -0.535558 -0.527519 -0.509549 -0.485893 -0.466369 -0.449281 -0.437529 -0.424465 -0.423102 -0.413699 -0.408660 -0.406287 -0.405558 -0.389416 -0.378787 -0.372003 -0.369749 -0.364796 -0.361477 -0.358220 -0.343089 -0.336042 -0.333685 -0.332132 -0.321509 -0.318794 -0.309050 -0.303802 -0.294223 -0.284186 -0.263258 -0.250948 -0.246412 -0.238656 -0.218537 -0.205695 -0.201323 -0.108062 -0.089020 -0.075051 -0.074513 -0.048964 -0.045562 -0.032700 0.004224 0.016627 0.028339 0.032402 0.036697 0.040059 0.046134 0.049183 0.053657 0.063770 0.074693 0.084637 0.105312 0.109695 0.120468 0.124986 0.130106 0.134853 0.138240 0.143652 0.151987 0.167435 0.173340 0.179752 0.187561 0.197265 0.198763 0.209069 0.216973 0.224842 0.227846 0.230928 0.246480 0.253263 0.258873 0.263567 0.275022 0.277512 0.285378 0.288223 0.298028 0.306617 0.310583 0.317847 0.324885 0.327661 0.336569 0.341456 0.344945 0.347823 0.352256 0.359037 0.360715 0.364379 0.367076 0.371053 0.378243 0.379852 0.382715 0.397384 0.398729 0.402231 0.411014 0.414689 0.417656 0.425196 0.430544 0.436077 0.444148 0.451614 0.463685 0.468625 0.472218 0.482058 0.484827 0.496876 0.506149 0.509369 0.517759 0.532954 0.541168 0.556653 0.559435 0.581739 0.599798 0.608315 0.619425 0.633012 0.647525 0.656895 0.675693 0.688087 0.694019 0.702569 0.722408 0.730111 0.751176 0.768161 0.775185 0.795604 0.823634 0.839988 0.851399 0.859380 0.876747 0.885743 0.896540 0.913400 0.940216 0.948467 0.958201 0.976908 0.985761 1.009001 1.015620 1.018617 1.048149 1.054283 1.060332 1.067136 1.081541 1.112135 1.130630 1.149847 1.160513 1.170766 1.194474 1.255646 1.309992 1.323229 1.335796 1.410527 1.429290 1.658767 1.702264 1.726828 1.772012 7.508209 8.245300 22.224665 22.363724 22.452911 22.506664 22.526201 22.537486 22.566812 22.596878 22.626148 22.650306 22.665071 22.680627 22.685424 22.741956 22.763249 22.765267 41.491464 41.500346 41.528364 41.566180 29.114918 29.115962 29.116827 29.117482 15.955698 15.954988 15.955958 15.954068 15.956855 15.956026 15.954792 15.953459 15.953359 15.953292 15.954789 15.951848 15.954245 15.953756 15.953201 15.955491 2.547906 2.566230 2.580117 2.584719 1.441339 1.583738 0.835876 1.346572 1.270297 1.617451 1.603626 1.792116 1.496439 1.632664 1.635323 1.594694 1.644357 1.673855 1.650557 1.691722 1.684584 1.505166 1.448138 1.526906 1.441341 1.536565 1.347312 1.314090 1.487921 1.289018 1.220995 1.265552 1.488129 1.100816 1.450972 1.512246 1.507580 1.714627 2.302378 1.526137 1.782924 1.640647 1.566419 1.936234 0.918899 1.970162 1.482266 0.850345 1.079827 0.794916 1.314572 1.516204 1.150120 1.611104 1.898287 2.340601 1.832478 1.500675 1.588215 1.453195 1.476953 1.740778 1.801955 0.965093 1.531998 1.761827 0.467028 0.378821 1.133897 1.236411 0.736686 0.295017 0.865102 1.686017 1.643216 1.172113 1.991091 1.451260 1.752964 1.607512 1.763700 1.543589 1.589345 1.740249 1.282511 1.962912 1.592996 1.133624 1.200323 1.719172 1.813487 1.186945 1.314124 1.948689 1.629418 1.656356 1.587717 1.373032 1.517176 1.395276 1.398985 1.333820 1.491902 1.688749 1.340330 1.758041 1.558111 1.549337 1.576741 1.667005 1.707397 1.619682 2.042326 1.858279 1.581264 2.245713 1.980054 1.565049 2.231529 1.528229 1.790673 1.814980 2.153447 2.008780 1.789431 1.743306 1.702715 1.250399 2.565877 1.836384 1.621050 1.764838 1.448298 1.092865 1.932260 2.135023 1.564132 1.936719 1.929256 2.309854 2.053230 2.167322 2.415026 2.193494 2.334952 2.489766 2.166316 2.967241 2.773248 2.757458 2.161295 2.348974 2.611442 2.232607 2.604731 2.480090 2.404973 2.331063 2.493891 2.215194 2.557386 2.326552 2.293565 2.656373 2.674616 2.587912 2.712186 2.797866 2.730937 2.876875 2.730099 2.889010 2.778790 2.907222 2.798376 2.755760 3.013389 2.868428 2.825012 3.008922 2.933401 2.761439 2.663455 2.780065 3.005412 2.717889 2.692913 2.958146 2.828395 2.931424 2.741713 2.884877 3.123120 2.804307 2.847050 2.989712 5.162332 5.181824 5.111922 5.360625 3.402772 3.567721 57.404108 57.405716 57.409994 57.412237 57.391733 57.408523 57.405045 57.397712 57.398538 57.393925 57.396173 57.395295 57.396796 57.393699 57.384298 57.379388 105.846848 105.844833 105.842223 105.843342 9.201012344908D+02 PT9312.100S Sun Jul 2 13:10:28 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Br Br O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H 0.067758 0.070258 -0.222305 -0.199848 -0.403692 -0.379702 0.037814 0.137608 0.208396 0.178626 0.348302 0.055379 -0.507413 -0.796572 -0.349852 -0.338210 -0.339930 0.334356 -0.418003 -0.479423 -0.393280 0.600129 0.304780 0.257393 0.255980 0.233528 0.264592 0.269919 0.266219 0.232037 0.357602 0.347552 0.00000 -10.00327 -9.99296 -9.99186 -9.98860 -9.98587 -9.98543 -9.95582 -9.94716 -9.94604 -9.93891 -9.93733 -9.93651 -9.93622 -9.92111 -9.89817 -1.02955 -1.01241 -0.98663 -0.93501 -0.83543 -0.80653 -0.79469 -0.77508 -0.75181 -0.72441 -0.70977 -0.69947 -0.69313 -0.65154 -0.62154 -0.59506 -0.58725 -0.57532 -0.55214 -0.53556 -0.52752 -0.50955 -0.48589 -0.46637 -0.44928 -0.43753 -0.42447 -0.42310 -0.41370 -0.40866 -0.40629 -0.40556 -0.38942 -0.37879 -0.37200 -0.36975 -0.36480 -0.36148 -0.35822 -0.34309 -0.33604 -0.33368 -0.33213 -0.32151 -0.31879 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0.87675 0.88574 0.89654 0.91340 0.94022 0.94847 0.95820 0.97691 0.98576 1.00900 1.01562 1.01862 1.04815 1.05428 1.06033 1.06714 1.08154 1.11214 1.13063 1.14985 1.16051 1.17077 1.19447 1.25565 1.30999 1.32323 1.33580 1.41053 1.42929 1.65877 1.70226 1.72683 1.77201 7.50821 8.24530 22.22466 22.36372 22.45291 22.50666 22.52620 22.53749 22.56681 22.59688 22.62615 22.65031 22.66507 22.68063 22.68542 22.74196 22.76325 22.76527 41.49146 41.50035 41.52836 41.56618 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.84558 -18.82687 -18.80777 -18.74118 -10.01622 -10.00327 -9.99296 -9.99186 -9.98860 -9.98587 -9.98543 -9.95582 -9.94716 -9.94604 -9.93891 -9.93733 -9.93651 -9.93622 -9.92111 -9.89817 -1.02955 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5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.21592 0.79057 1.31203 1.17220 1.17032 0.49129 0.38371 0.38088 0.01657 0.01428 0.01375 1.21514 0.79105 1.20518 1.26639 1.17964 0.37794 0.45651 0.38493 0.01933 0.02114 0.01941 1.13229 0.85936 0.94442 0.90857 1.04039 1.15805 1.24714 0.22084 0.33123 0.44614 1.13254 0.85916 0.97419 0.86801 1.26612 1.10175 0.99589 0.39883 0.28365 0.36012 1.13231 0.85943 0.94939 0.89970 1.01755 1.13414 1.30213 0.27762 0.33721 0.51393 1.13231 0.85940 0.95113 0.90204 1.04266 1.20429 1.20925 0.28555 0.39545 0.39650 1.17445 0.81369 0.76744 0.41502 0.87946 0.81771 0.82240 -0.07074 0.00843 0.22496 1.17434 0.81386 0.74421 0.45336 0.90450 0.89324 0.79718 -0.04806 -0.09261 0.24144 1.17430 0.81379 0.75125 0.44528 0.92456 0.89803 0.80496 -0.10725 -0.14798 0.21398 1.17437 0.81378 0.76849 0.34446 0.73862 0.96225 0.85213 0.05471 -0.05822 0.17748 1.17430 0.81387 0.75025 0.44694 0.89377 0.86244 0.86502 -0.09064 0.03893 -0.08488 1.17451 0.81376 0.77952 0.34471 0.91326 0.86521 0.72988 0.07656 0.07599 0.17583 1.17431 0.81401 0.74781 0.58434 0.92046 0.93067 0.78337 0.16124 0.16213 0.21244 1.17416 0.81429 0.72074 0.74995 0.93302 0.88226 0.92438 0.21781 0.18625 0.21999 1.17433 0.81407 0.74982 0.53889 0.92264 0.91767 0.79048 0.04540 0.14826 0.23177 1.17436 0.81390 0.75309 0.55158 0.89765 0.85320 0.86986 0.01768 0.20632 0.18462 1.17435 0.81394 0.75268 0.55508 0.91438 0.84417 0.86336 0.06945 0.16491 0.18030 1.17445 0.81400 0.77307 0.32973 0.75964 0.95075 0.82062 -0.00674 -0.08666 0.17842 1.17434 0.81412 0.74647 0.55916 0.91669 0.90745 0.80144 0.09440 0.10193 0.25305 1.17444 0.81396 0.73143 0.74090 0.92721 0.81012 0.81082 0.13951 0.14767 0.10446 1.17443 0.81396 0.73228 0.75175 0.88621 0.84370 0.82185 0.11577 0.14515 0.10839 1.17439 0.81394 0.77082 0.28804 0.78662 0.87372 0.88738 0.01918 -0.04035 -0.09393 0.50385 0.19181 0.50714 0.25522 0.50323 0.21691 0.50980 0.25165 0.51063 0.22814 0.51222 0.20641 0.50850 0.21223 0.51225 0.25776 0.48437 0.15757 0.47189 0.16503 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Br Br O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H 0.038490 0.063345 -0.288441 -0.240270 -0.423401 -0.378567 0.147170 0.118543 0.229067 0.171925 0.330006 0.050770 -0.490788 -0.822842 -0.333324 -0.322265 -0.332628 0.292716 -0.369060 -0.400528 -0.393498 0.520192 0.304335 0.237638 0.279861 0.238546 0.261233 0.281376 0.279272 0.229992 0.358055 0.363082 0.00000 -1.21913558e-02 2.06582432e+00 -9.29442808e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0310 5.2508 -2.3624 5.7579 -142.4995 -141.2238 -145.0484 18.8223 -0.2471 -5.0025 0.4244 1.7001 -2.1245 18.8223 -0.2471 -5.0025 330.5402 31.9488 21.3369 91.2408 155.9812 -70.0487 74.1522 -4.2275 -12.9480 10.8991 -11077.7932 -2207.3747 -1209.8708 447.5218 135.9136 222.5098 562.8551 63.8066 559.6059 -2023.4749 -2096.7641 -544.1240 26.8712 -26.4636 15.5047 0 -942.194663 5.233E-9 1.564E-5 0.3155147,1.2639664,-1.5794811,13.9939308,-0.1837145,-3.7192297 C01 [X(C16H10Br2O4)] -0.0121914 2.0658243 -0.9294428 @ -0.000002794 0.000005039 -0.000008572 -0.000000307 -0.000002779 -0.000000690 -0.000044903 -0.000009533 0.000006297 0.000003753 -0.000000717 0.000004767 0.000009430 0.000001457 -0.000007799 -0.000013143 0.000004954 0.000013394 0.000012574 0.000005583 -0.000024938 -0.000029655 0.000021695 -0.000011051 -0.000024833 0.000008556 -0.000003504 0.000089975 -0.000010512 0.000009792 0.000020241 -0.000026636 0.000034478 -0.000008098 -0.000010983 -0.000005143 0.000024020 0.000002873 0.000002690 -0.000010536 0.000009049 0.000033519 -0.000023079 0.000015909 -0.000002265 0.000003993 0.000002227 -0.000011125 -0.000013651 0.000006491 -0.000013602 -0.000019146 -0.000005106 0.000009920 0.000001435 0.000000597 -0.000005630 0.000001714 -0.000013738 0.000025828 0.000009494 -0.000006395 -0.000000695 0.000014021 0.000001249 -0.000026176 -0.000003719 0.000001147 0.000002969 0.000006806 0.000008962 -0.000000850 0.000002879 -0.000008268 -0.000008260 0.000009548 -0.000007109 -0.000012087 0.000000327 -0.000002258 0.000001349 -0.000007406 0.000004337 0.000007886 -0.000001259 -0.000001115 -0.000000556 0.000002034 -0.000000600 0.000002933 -0.000000762 0.000001480 0.000005244 -0.000008953 0.000004144 -0.000018123 415.9767999999998 AuxInfo=1/0/N:14,19,15,16,17,13,8,11,18,9,21,20,10,12,22,7,2,1,5,4,6,3/E:(4,5)(11,12)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:32BrBrOO1OOC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3;s7;;s3s9;s7;s4s8s9;s9;s8;s10;s11;s11;s5s13;s15s18;s1s17;s2s16;s6s20s21;s13;s14;s14;s14;s15;s16;s17;s19;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000128600 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H10Br2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 415.9767999999998 0 1 AuxInfo=1/0/N:14,19,15,16,17,13,8,11,18,9,21,20,10,12,22,7,2,1,5,4,6,3/E:(4,5)(11,12)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:32BrBrOO1OOC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3;s7;;s3s9;s7;s4s8s9;s9;s8;s10;s11;s11;s5s13;s15s18;s1s17;s2s16;s6s20s21;s13;s14;s14;s14;s15;s16;s17;s19;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28682.inp" -scrdir="/scratch/" chk=000128600-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 000128600 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 79 79 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000114 0.000032 0.067611 0.016944 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.344148e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1575.1377352085 242 558 242 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 415.9767999999998 AuxInfo=1/0/N:14,19,15,16,17,13,8,11,18,9,21,20,10,12,22,7,2,1,5,4,6,3/E:(4,5)(11,12)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:32BrBrOO1OOC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3;s7;;s3s9;s7;s4s8s9;s9;s8;s10;s11;s11;s5s13;s15s18;s1s17;s2s16;s6s20s21;s13;s14;s14;s14;s15;s16;s17;s19;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.806073 0.000000 5.382445 6.498505 0.000000 8.990409 7.959917 4.166092 0.000000 10.636765 11.736607 5.607581 5.140979 0.000000 3.168558 3.069656 6.334488 9.081726 11.941558 0.000000 5.424305 5.439163 1.410498 3.658057 6.446333 5.731402 0.000000 6.678964 5.868358 2.448586 2.414238 6.204368 6.689554 1.387991 0.000000 7.770243 8.126376 2.461146 2.415760 3.700460 8.542770 2.847233 2.521612 0.000000 6.650011 7.756062 1.404560 3.681466 4.203327 7.738679 2.437013 2.848904 1.417271 0.000000 4.261807 4.247851 2.361553 4.989667 7.837085 4.250854 1.480613 2.582909 4.310892 3.690126 0.000000 7.828809 7.294703 2.889070 1.277069 4.923519 8.114546 2.491742 1.483162 1.484861 2.511006 3.911793 0.000000 9.024360 9.502974 3.738049 2.895357 2.396423 9.940673 4.261729 3.837244 1.415225 2.439832 5.720475 2.527495 0.000000 7.212816 5.323768 3.858156 2.827055 7.458310 6.652144 2.561140 1.513345 3.883590 4.359607 3.153707 2.536946 5.062358 0.000000 6.984519 8.830915 2.398242 4.881446 3.750229 8.491142 3.700050 4.256941 2.469521 1.410248 4.748758 3.818450 2.843634 5.768025 0.000000 4.766738 2.908658 3.635565 5.488240 8.913693 3.709133 2.537656 3.170339 5.297634 4.881909 1.421270 4.611353 6.699774 3.141452 6.007411 0.000000 2.927239 4.765190 2.739071 6.108756 8.292726 3.755037 2.505605 3.772651 5.048834 4.116398 1.422058 4.951267 6.396398 4.447659 4.855706 2.445794 0.000000 9.276376 10.397854 4.204794 4.298377 1.403198 10.538918 5.082312 4.960764 2.440926 2.800868 6.450222 3.809889 1.405263 6.305249 2.452542 7.555916 6.893890 0.000000 8.349972 10.099254 3.685681 5.123043 2.478158 9.885770 4.860037 5.132708 2.833863 2.424252 6.045078 4.318374 2.457966 6.605066 1.405091 7.261177 6.234736 1.425558 0.000000 1.968291 4.225850 4.106278 7.365665 9.668564 2.477114 3.788648 4.974952 6.432873 5.492058 2.440198 6.255886 7.788227 5.390176 6.154447 2.798532 1.399312 8.269208 7.550000 0.000000 4.235457 1.945790 4.754745 6.873628 10.207652 2.414391 3.820971 4.550368 6.636359 6.089574 2.454488 6.002246 8.044435 4.397113 7.096880 1.403784 2.819553 8.830358 8.416136 2.423142 0.000000 2.915722 2.910583 4.983698 7.740663 10.586517 1.382579 4.349391 5.336532 7.161862 6.385129 2.869014 6.745927 8.561846 5.413142 7.198859 2.463016 2.473699 9.185267 8.581858 1.422277 1.419882 0.000000 9.907031 9.956325 4.623266 2.584604 2.628979 10.638893 4.908084 4.197980 2.167928 3.427681 6.388577 2.734169 1.093366 5.182505 3.936939 7.240142 7.194401 2.181277 3.455711 8.577166 8.622785 9.256802 0.000000 7.719065 5.009097 4.411836 3.201605 7.899981 6.788611 3.128144 2.181710 4.406796 4.912756 3.579261 3.064590 5.527074 1.107102 6.304169 3.208601 4.974667 6.783687 7.118154 5.803866 4.411638 5.615355 5.583765 0.000000 8.089078 6.280099 4.536238 2.402840 7.348954 7.632919 3.385196 2.133105 4.025965 4.777403 4.145135 2.578609 4.996607 1.102884 6.166565 4.218946 5.355741 6.325006 6.825827 6.338979 5.432684 6.413615 4.910784 1.764671 0.000000 6.581888 4.679910 4.142396 3.833363 8.285669 5.874306 2.768911 2.187549 4.652133 4.895619 2.871013 3.434528 5.907314 1.102292 6.266854 2.694081 4.032769 7.077035 7.233429 4.783895 3.749808 4.707910 6.112204 1.792500 1.802255 0.000000 6.348624 8.782656 2.604667 5.826773 4.655989 8.109822 4.013331 4.853745 3.452610 2.171011 4.767054 4.681625 3.936897 6.346648 1.093449 6.060331 4.584138 3.453755 2.184273 5.759655 6.987431 6.895958 5.030123 6.878931 6.865372 6.708052 0.000000 5.856867 2.987224 4.014417 5.022459 8.857467 4.568396 2.774608 2.954785 5.224557 5.071847 2.185988 4.330092 6.572536 2.614778 6.302466 1.091067 3.440691 7.557912 7.444642 3.888862 2.154959 3.439970 6.977402 2.356453 3.688989 2.372485 6.510911 0.000000 3.031479 5.856801 2.433644 6.148967 7.702827 4.642820 2.709973 4.004785 4.754295 3.663306 2.179874 4.937009 5.999732 4.928459 4.178276 3.437112 1.091759 6.325625 5.545473 2.168934 3.911255 3.459643 6.879454 5.578172 5.720293 4.632243 3.805425 4.348360 0.000000 8.816622 10.967331 4.564582 6.200970 2.739919 10.568829 5.827858 6.197575 3.931127 3.420495 6.917174 5.415639 3.450689 7.681575 2.168519 8.162373 6.958151 2.194081 1.097274 8.211341 9.250328 9.310262 4.363376 8.190835 7.916902 8.278882 2.517320 8.405677 6.186257 0.000000 10.862271 12.333715 6.056908 6.069142 0.989202 12.358269 7.039725 6.948055 4.426643 4.678104 8.366145 5.749565 3.240442 8.268965 3.937322 9.501238 8.692268 1.990066 2.542539 10.038935 10.746565 11.028542 3.600907 8.723970 8.220369 9.053560 4.677326 9.519614 8.022464 2.381459 0.000000 2.544446 4.065145 6.607274 9.642877 12.187363 0.995648 6.173788 7.234224 8.916943 8.003089 4.716428 8.615169 10.290520 7.324536 8.628035 4.428107 3.933021 10.786447 10.031588 2.540668 3.253485 1.967316 11.049342 7.556623 8.285206 6.544048 8.143075 5.374020 4.648320 10.639890 12.541132 0.000000 C16H10Br2O4 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 0 415.9767999999998 AuxInfo=1/0/N:14,19,15,16,17,13,8,11,18,9,21,20,10,12,22,7,2,1,5,4,6,3/E:(4,5)(11,12)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:32BrBrOO1OOC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3;s7;;s3s9;s7;s4s8s9;s9;s8;s10;s11;s11;s5s13;s15s18;s1s17;s2s16;s6s20s21;s13;s14;s14;s14;s15;s16;s17;s19;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2627997 0.0883204 0.0684742 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= 11325 NPrTT= 57753 LenC2= 9810 LenP2D= 31629. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 242 RedAO= T EigKep= 4.57D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 233 233 233 233 233 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -941.841780592448 -941.064192433595 0.777588158854 -941.827370668168 -0.763178234573 -942.174220789933 -0.346850121765 -942.177986408591 -0.003765618658 -942.193382643722 -0.015396235131 -942.194518792342 -0.001136148619 -942.194605838585 -0.000087046244 -942.194623526141 -0.000017687556 -942.194625116683 -0.000001590543 -942.194625250245 -0.000000133562 -942.194625303652 -0.000000053406 -942.194625321745 -0.000000018093 -942.194625364019 -0.000000042273 -942.194625395270 -0.000000031251 -942.194625397868 -0.000000002598 -942.194625398086 -0.000000000218 -942.194625398122 -0.000000000036 -942.194625398118 0.000000000004 -942.194625398 19 9.201013588429e+02 -5.338296522261e+03 1.900862802811e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197602 IEndB= 197602 NGot= 402653184 MDV= 402531029 LenX= 402531029 LenY= 402472024 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652618 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 98 vectors produced by pass 0 Test12= 1.27D-14 1.01D-09 XBig12= 9.65D+02 2.00D+01. AX will form 98 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.27D-14 1.01D-09 XBig12= 2.62D+02 3.49D+00. 96 vectors produced by pass 2 Test12= 1.27D-14 1.01D-09 XBig12= 1.22D+00 1.49D-01. 96 vectors produced by pass 3 Test12= 1.27D-14 1.01D-09 XBig12= 1.79D-03 3.52D-03. 88 vectors produced by pass 4 Test12= 1.27D-14 1.01D-09 XBig12= 4.73D-07 5.17D-05. 24 vectors produced by pass 5 Test12= 1.27D-14 1.01D-09 XBig12= 5.71D-11 7.34D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.01D-09 XBig12= 9.18D-15 9.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 501 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 377.384 -3.903 266.935 -2.060 -17.760 101.180 668.774 50.466 591.803 -31.679 -70.595 175.455 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4075.700S Sun Jul 2 13:27:55 2017 -18.84559 -18.82687 -18.80778 -18.74118 -10.01622 -10.00327 -9.99295 -9.99186 -9.98860 -9.98587 -9.98542 -9.95582 -9.94716 -9.94604 -9.93891 -9.93733 -9.93650 -9.93621 -9.92111 -9.89817 -1.02955 -1.01241 -0.98664 -0.93501 -0.83542 -0.80653 -0.79470 -0.77507 -0.75181 -0.72441 -0.70977 -0.69947 -0.69313 -0.65154 -0.62154 -0.59506 -0.58725 -0.57532 -0.55213 -0.53556 -0.52752 -0.50955 -0.48589 -0.46637 -0.44928 -0.43753 -0.42446 -0.42310 -0.41370 -0.40866 -0.40629 -0.40556 -0.38941 -0.37879 -0.37200 -0.36975 -0.36479 -0.36148 -0.35822 -0.34309 -0.33604 -0.33368 -0.33213 -0.32151 -0.31880 -0.30905 -0.30380 -0.29422 -0.28419 -0.26326 -0.25095 -0.24641 -0.23865 -0.21854 -0.20569 -0.20132 -0.10806 -0.08902 -0.07505 -0.07451 -0.04896 -0.04556 -0.03270 0.00422 0.01663 0.02833 0.03236 0.03666 0.04004 0.04613 0.04916 0.05366 0.06376 0.07470 0.08464 0.10530 0.10970 0.12047 0.12499 0.13011 0.13486 0.13824 0.14366 0.15199 0.16744 0.17334 0.17975 0.18758 0.19731 0.19877 0.20907 0.21697 0.22488 0.22783 0.23094 0.24649 0.25329 0.25887 0.26359 0.27502 0.27751 0.28539 0.28825 0.29804 0.30663 0.31059 0.31784 0.32489 0.32767 0.33659 0.34146 0.34493 0.34781 0.35225 0.35905 0.36073 0.36439 0.36706 0.37104 0.37823 0.37987 0.38271 0.39737 0.39872 0.40223 0.41100 0.41468 0.41763 0.42519 0.43053 0.43606 0.44415 0.45158 0.46371 0.46864 0.47222 0.48205 0.48482 0.49688 0.50615 0.50939 0.51776 0.53294 0.54117 0.55663 0.55944 0.58172 0.59981 0.60832 0.61942 0.63301 0.64752 0.65687 0.67566 0.68809 0.69401 0.70257 0.72240 0.73010 0.75116 0.76816 0.77516 0.79559 0.82362 0.83999 0.85141 0.85939 0.87675 0.88574 0.89655 0.91340 0.94022 0.94848 0.95820 0.97688 0.98583 1.00902 1.01564 1.01866 1.04817 1.05428 1.06036 1.06718 1.08158 1.11215 1.13063 1.14988 1.16056 1.17077 1.19449 1.25568 1.31001 1.32323 1.33580 1.41054 1.42930 1.65878 1.70226 1.72683 1.77200 7.50826 8.24534 22.22467 22.36373 22.45291 22.50667 22.52620 22.53749 22.56681 22.59688 22.62615 22.65031 22.66507 22.68063 22.68543 22.74196 22.76325 22.76527 41.49147 41.50035 41.52836 41.56618 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Br Br O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H 0.038498 0.063382 -0.288473 -0.240297 -0.423379 -0.378555 0.147167 0.118608 0.229021 0.171992 0.329944 0.050802 -0.490854 -0.822886 -0.333335 -0.322177 -0.332576 0.292595 -0.368913 -0.400505 -0.393523 0.520142 0.304352 0.237628 0.279857 0.238537 0.261230 0.281331 0.279279 0.229963 0.358061 0.363085 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Br Br O O O O C C C C C C C C C C C C C C C C 0.038498 0.063382 -0.288473 -0.240297 -0.065317 -0.015470 0.147167 0.118608 0.229021 0.171992 0.329944 0.050802 -0.186502 -0.066865 -0.072105 -0.040846 -0.053297 0.292595 -0.138950 -0.400505 -0.393523 0.520142 0.00000 1.95236223e-02 2.19800299e+00 -5.47189151e-01 3.77383828e+02 -3.90271951e+00 2.66935432e+02 -2.05982134e+00 -1.77603711e+01 1.01179793e+02 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