Gaussian 09 GINC-KIMIK2034 CBGUSER 000249663 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 325.5235999999998 0 1 AuxInfo=1/0/N:19,17,16,14,12,11,10,18,9,8,7,6,15,13,5,1,2,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:30BrClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1;s5;s6;s5;s7s8;s6;s7;s8;s4s10;s9;s2s11s13;s12;s14s16;s3s4;s18;s5;s10;s11;s12;s14;s16;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26101.inp" -scrdir="/scratch/" chk=000249663.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000249663 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 79 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 16 16 17 18 19 19 19 5 15 18 13 18 27 6 8 20 7 10 9 11 9 12 14 13 21 15 22 16 23 15 17 24 17 25 26 19 28 29 30 1.9713 1.7262 1.2123 1.4235 1.42 1.025 1.5116 1.5092 1.1125 1.4314 1.3789 1.4689 1.3842 1.4305 1.3836 1.3862 1.419 1.0989 1.4035 1.0902 1.4082 1.0887 1.411 1.4075 1.0871 1.3944 1.0894 1.0896 1.5019 1.0988 1.1044 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 18 1 1 1 6 6 8 5 5 7 6 6 9 5 5 9 7 7 8 6 6 13 7 7 15 8 8 16 4 4 10 9 9 17 2 2 11 12 12 17 14 14 16 3 3 4 18 18 18 28 28 29 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 18 27 27 6 8 20 8 20 20 7 10 10 9 11 11 9 12 12 8 14 14 13 21 21 15 22 22 16 23 23 10 15 15 17 24 24 11 13 13 17 25 25 16 26 26 4 19 19 28 29 30 29 30 30 125.7282 116.4792 117.7819 110.8415 111.0475 105.885 103.4753 112.7017 113.023 109.7374 128.5397 121.7194 108.5125 120.0999 131.3875 109.9969 129.1325 120.8695 108.2723 131.2139 120.5134 118.7048 120.9348 120.3589 118.1129 121.4846 120.4024 118.2823 121.1545 120.5596 121.495 119.5939 118.9091 118.3492 121.1687 120.482 117.1472 120.3992 122.4535 120.9496 119.1673 119.8828 121.0351 119.1665 119.7982 122.5439 124.1861 113.2699 112.6362 109.678 112.7398 106.7069 108.0102 106.7282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 27 27 13 13 27 27 1 1 8 8 20 20 1 1 6 6 20 20 5 5 10 10 5 5 7 7 6 6 11 11 6 6 9 9 5 5 12 12 5 5 9 9 7 7 8 8 6 6 21 21 7 7 22 22 8 8 23 23 4 4 10 10 9 9 24 24 12 12 25 25 3 3 3 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 13 13 13 13 18 18 18 18 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 19 19 10 15 10 15 3 19 3 19 7 10 7 10 7 10 9 12 9 12 9 12 9 11 9 11 13 21 13 21 8 14 8 14 15 22 15 22 7 14 7 14 16 23 16 23 17 24 17 24 4 15 4 15 2 13 2 13 17 25 17 25 2 11 2 11 16 26 16 26 14 26 14 26 28 29 30 28 29 30 -10.4425 170.073 170.7831 -8.7014 0.0736 -179.8599 178.8337 -1.0998 119.8032 -60.8702 0.6997 -179.9737 -121.725 57.6016 -119.6875 60.6998 -0.7261 179.6612 121.4845 -58.1282 -0.433 179.453 -179.8137 0.0722 -179.1813 1.2543 0.0735 -179.4909 -0.039 179.7612 -179.9075 -0.1073 -0.2188 179.8858 179.637 -0.2584 0.4975 -179.3281 -179.8526 0.3219 179.2224 -1.4602 -0.3535 178.9638 -179.8809 0.22 -0.1011 179.9998 -179.5533 -0.0654 0.0137 179.5016 -179.6667 0.2306 0.2299 -179.8729 0.1798 179.9649 -179.1417 0.6433 -0.6962 179.4098 179.8059 -0.0881 -0.0723 -179.9471 179.8275 -0.0473 0.0343 179.9083 -179.7492 0.1248 118.6021 -0.0777 -118.8503 -61.4657 179.8545 61.082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 174 180 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9730 NPrTT= 48932 LenC2= 8541 LenP2D= 27804. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 221 RedAO= T EigKep= 2.32D-04 NBF= 221 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 221 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00513 0.00752 0.01180 0.01346 0.01396 0.01446 0.01538 0.01570 0.01709 0.01742 0.01831 0.01961 0.02022 0.02041 0.02082 0.02084 0.02138 0.02145 0.02175 0.02178 0.02189 0.02231 0.03726 0.04270 0.07182 0.07397 0.07549 0.09567 0.13978 0.14241 0.14435 0.15885 0.15996 0.15999 0.16000 0.16000 0.16003 0.16013 0.16072 0.16361 0.19335 0.22000 0.22627 0.23195 0.23496 0.24071 0.24385 0.24585 0.24963 0.24981 0.25086 0.25304 0.28216 0.30060 0.30583 0.31855 0.32304 0.33247 0.33771 0.33833 0.33876 0.34759 0.34857 0.34886 0.34957 0.35109 0.35418 0.36247 0.38089 0.38797 0.40944 0.41587 0.41989 0.43148 0.43548 0.43780 0.45203 0.45504 0.46892 0.47132 0.48345 0.50298 0.56726 0.91838 RFO step: Lambda=-2.92134361D-07. 1 2 3 0.00151375 0.00000161 0.00000000 0.00000155 0.00000044 0.00000044 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 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 3.91998 3.47452 2.38871 2.67237 2.64948 1.93768 2.86237 2.86121 2.08027 2.69637 2.64489 2.78860 2.66229 2.70105 2.65336 2.66375 2.69665 2.06331 2.65384 2.06597 2.67914 2.06985 2.69523 2.67588 2.07045 2.67781 2.06975 2.07041 2.88580 2.08949 2.07709 2.08955 2.24179 2.00330 2.03809 1.94027 1.94150 1.75856 1.81607 2.00312 2.00864 1.90568 2.24628 2.13107 1.90175 2.09041 2.29084 1.91143 2.26170 2.10996 1.88979 2.29189 2.10132 2.07650 2.13830 2.06825 2.05518 2.13134 2.09665 2.07127 2.10701 2.10471 2.15144 2.07508 2.05666 2.07086 2.11401 2.09831 2.05628 2.07038 2.15653 2.10400 2.09082 2.08836 2.10897 2.08849 2.08573 2.15714 2.14586 1.98019 1.94143 1.89478 1.94365 1.89849 1.88532 1.89932 -0.03544 3.10995 3.11159 -0.02621 -0.00532 3.13575 3.13074 -0.01137 2.08170 -1.07873 -0.00972 3.11304 -2.22010 0.90266 -2.08227 1.07434 0.00831 -3.11826 2.21523 -0.91134 0.00771 3.13089 -3.11654 0.00665 -3.12632 0.03389 -0.00573 -3.12871 -0.00232 3.11787 -3.12266 -0.00247 -0.00172 -3.13756 3.11671 -0.01912 -0.00401 -3.12697 3.12409 0.00114 3.12438 -0.03837 -0.00071 3.11972 -3.11991 0.01803 -0.00188 3.13606 -3.13774 0.00010 -0.01401 3.12383 3.13893 -0.00399 -0.00830 3.13197 0.00109 3.13838 -3.11937 0.01792 -0.00008 -3.14033 -3.13809 0.00485 0.00227 -3.13879 -3.13570 0.00642 -0.00190 3.13916 -3.13920 0.00186 2.07838 -0.00997 -2.10070 -1.06270 3.13213 1.04140 0.00014 -0.00007 0.00010 0.00001 0.00006 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00004 -0.00001 -0.00003 -0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00011 0.00000 0.00001 0.00002 0.00000 0.00000 0.00006 0.00001 -0.00001 0.00000 0.00007 0.00000 -0.00007 -0.00002 -0.00002 -0.00003 0.00000 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00004 0.00000 -0.00004 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00003 0.00003 -0.00006 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00003 0.00002 -0.00005 -0.00005 0.00002 -0.00003 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00004 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 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 -0.00002 -0.00001 -0.00001 -0.00003 0.00117 -0.00043 -0.00019 -0.00013 0.00019 -0.00003 0.00002 0.00003 -0.00020 0.00009 0.00004 0.00009 -0.00004 0.00010 0.00006 0.00004 -0.00005 -0.00002 0.00026 0.00010 0.00016 0.00007 -0.00006 0.00019 0.00009 0.00006 0.00006 0.00005 0.00006 0.00008 0.00007 0.00009 -0.00002 0.00015 -0.00012 -0.00067 -0.00065 -0.00012 0.00001 0.00063 0.00069 0.00000 0.00002 -0.00002 -0.00001 -0.00009 0.00010 0.00000 0.00003 -0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00024 0.00004 -0.00028 0.00004 0.00009 -0.00014 -0.00010 -0.00014 0.00024 0.00002 0.00007 -0.00010 0.00018 0.00017 -0.00035 -0.00002 -0.00008 0.00011 -0.00003 -0.00008 0.00011 -0.00011 0.00042 -0.00032 -0.00001 0.00021 0.00004 -0.00007 -0.00010 -0.00008 0.00144 0.00127 0.00069 0.00052 -0.00045 -0.00023 0.00031 0.00053 -0.00225 -0.00206 -0.00115 -0.00096 -0.00246 -0.00227 0.00221 0.00201 0.00110 0.00089 0.00237 0.00217 0.00081 0.00040 0.00063 0.00022 -0.00047 -0.00026 -0.00026 -0.00004 -0.00010 -0.00034 0.00038 0.00014 0.00000 -0.00003 -0.00053 -0.00055 -0.00065 -0.00044 -0.00047 -0.00026 0.00048 0.00034 0.00025 0.00012 0.00038 0.00030 0.00012 0.00004 -0.00008 0.00009 -0.00028 -0.00012 -0.00010 -0.00017 -0.00008 -0.00014 -0.00012 -0.00010 0.00002 0.00004 0.00022 0.00028 0.00006 0.00012 0.00002 0.00008 0.00010 0.00016 -0.00002 -0.00008 -0.00004 -0.00010 -0.00073 -0.00077 -0.00083 -0.00095 -0.00099 -0.00105 0.00097 -0.00005 0.00016 0.00014 0.00011 0.00000 -0.00022 -0.00022 -0.00001 -0.00008 0.00003 -0.00006 -0.00009 -0.00011 -0.00002 -0.00003 0.00001 -0.00002 -0.00009 0.00000 -0.00008 -0.00004 0.00036 -0.00007 -0.00005 -0.00003 -0.00004 -0.00003 0.00013 -0.00003 -0.00009 -0.00005 0.00031 0.00002 -0.00033 -0.00041 -0.00043 -0.00070 0.00008 0.00074 0.00064 -0.00002 -0.00001 0.00002 -0.00003 0.00004 0.00000 -0.00003 -0.00001 0.00004 0.00000 0.00002 -0.00003 0.00001 0.00007 -0.00008 0.00005 0.00005 -0.00011 -0.00001 0.00005 -0.00003 -0.00015 0.00022 -0.00008 0.00000 0.00002 -0.00002 -0.00009 0.00014 -0.00005 -0.00002 -0.00002 0.00004 0.00002 -0.00003 0.00001 0.00019 -0.00015 -0.00004 -0.00035 0.00010 -0.00017 0.00008 0.00016 0.00020 -0.00004 -0.00013 0.00023 0.00014 -0.00011 -0.00034 -0.00039 -0.00061 -0.00039 -0.00071 0.00027 -0.00005 -0.00110 -0.00142 0.00048 0.00068 -0.00017 0.00003 0.00126 0.00146 -0.00027 -0.00018 0.00002 0.00011 0.00044 0.00021 0.00009 -0.00015 0.00016 0.00007 0.00005 -0.00004 -0.00016 -0.00008 -0.00004 0.00004 0.00002 0.00010 -0.00016 -0.00008 -0.00035 0.00004 -0.00013 0.00026 0.00021 0.00011 0.00012 0.00001 -0.00032 -0.00022 -0.00009 0.00000 0.00015 0.00002 0.00008 -0.00006 0.00031 0.00030 -0.00008 -0.00009 0.00013 0.00027 0.00004 0.00018 0.00006 -0.00017 0.00017 -0.00006 -0.00028 -0.00005 -0.00028 -0.00005 -0.00173 -0.00168 -0.00189 -0.00151 -0.00146 -0.00166 0.00214 -0.00049 -0.00002 0.00001 0.00030 -0.00003 -0.00020 -0.00019 -0.00021 0.00001 0.00007 0.00003 -0.00013 -0.00001 0.00004 0.00001 -0.00004 -0.00004 0.00017 0.00010 0.00009 0.00003 0.00030 0.00011 0.00004 0.00003 0.00002 0.00002 0.00019 0.00005 -0.00001 0.00004 0.00029 0.00016 -0.00045 -0.00108 -0.00107 -0.00082 0.00010 0.00137 0.00133 -0.00002 0.00001 0.00000 -0.00005 -0.00006 0.00010 -0.00003 0.00001 0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00008 -0.00007 0.00029 0.00009 -0.00038 0.00003 0.00015 -0.00017 -0.00024 0.00008 0.00016 0.00002 0.00009 -0.00011 0.00009 0.00031 -0.00039 -0.00004 -0.00010 0.00015 -0.00001 -0.00011 0.00012 0.00008 0.00028 -0.00036 -0.00035 0.00031 -0.00013 0.00000 0.00006 0.00012 0.00140 0.00114 0.00092 0.00066 -0.00057 -0.00057 -0.00007 -0.00008 -0.00265 -0.00277 -0.00088 -0.00101 -0.00356 -0.00368 0.00269 0.00269 0.00092 0.00092 0.00363 0.00363 0.00054 0.00022 0.00065 0.00033 -0.00004 -0.00005 -0.00017 -0.00019 0.00006 -0.00027 0.00043 0.00010 -0.00016 -0.00011 -0.00057 -0.00051 -0.00063 -0.00035 -0.00063 -0.00034 0.00013 0.00038 0.00013 0.00038 0.00060 0.00041 0.00023 0.00005 -0.00039 -0.00013 -0.00037 -0.00012 0.00005 -0.00015 0.00000 -0.00020 0.00019 0.00021 -0.00007 -0.00005 0.00034 0.00055 0.00010 0.00030 0.00008 -0.00008 0.00027 0.00010 -0.00030 -0.00013 -0.00031 -0.00015 -0.00246 -0.00245 -0.00272 -0.00246 -0.00244 -0.00271 3.92212 3.47404 2.38869 2.67238 2.64978 1.93765 2.86217 2.86102 2.08005 2.69638 2.64497 2.78863 2.66216 2.70104 2.65340 2.66376 2.69661 2.06327 2.65400 2.06607 2.67923 2.06988 2.69553 2.67600 2.07050 2.67785 2.06976 2.07043 2.88599 2.08954 2.07707 2.08959 2.24207 2.00346 2.03764 1.93920 1.94043 1.75774 1.81617 2.00449 2.00997 1.90566 2.24629 2.13108 1.90171 2.09035 2.29094 1.91140 2.26171 2.10997 1.88977 2.29192 2.10130 2.07649 2.13838 2.06817 2.05547 2.13143 2.09627 2.07130 2.10715 2.10454 2.15119 2.07517 2.05682 2.07088 2.11410 2.09820 2.05636 2.07068 2.15614 2.10395 2.09072 2.08851 2.10896 2.08838 2.08585 2.15722 2.14613 1.97983 1.94108 1.89509 1.94352 1.89850 1.88538 1.89944 -0.03403 3.11109 3.11251 -0.02555 -0.00589 3.13518 3.13067 -0.01145 2.07905 -1.08150 -0.01060 3.11204 -2.22366 0.89897 -2.07958 1.07703 0.00923 -3.11734 2.21886 -0.90771 0.00824 3.13111 -3.11588 0.00698 -3.12636 0.03383 -0.00590 -3.12890 -0.00226 3.11760 -3.12223 -0.00237 -0.00189 -3.13767 3.11614 -0.01964 -0.00464 -3.12731 3.12346 0.00079 3.12451 -0.03799 -0.00059 3.12010 -3.11932 0.01844 -0.00165 3.13610 -3.13813 -0.00004 -0.01439 3.12371 3.13898 -0.00414 -0.00830 3.13176 0.00128 3.13859 -3.11944 0.01787 0.00027 -3.13979 -3.13799 0.00515 0.00235 -3.13888 -3.13543 0.00652 -0.00220 3.13903 -3.13952 0.00171 2.07592 -0.01243 -2.10342 -1.06516 3.12969 1.03869 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000025 0.009377 0.001514 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.016876e-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 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 16 16 17 18 19 19 19 5 15 18 13 18 27 6 8 20 7 10 9 11 9 12 14 13 21 15 22 16 23 15 17 24 17 25 26 19 28 29 30 2.0744 1.8386 1.2641 1.4142 1.402 1.0254 1.5147 1.5141 1.1008 1.4269 1.3996 1.4757 1.4088 1.4293 1.4041 1.4096 1.427 1.0919 1.4043 1.0933 1.4177 1.0953 1.4263 1.416 1.0956 1.417 1.0953 1.0956 1.5271 1.1057 1.0991 1.1057 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 13 13 18 1 1 1 6 6 8 5 5 7 6 6 9 5 5 9 7 7 8 6 6 13 7 7 15 8 8 16 4 4 10 9 9 17 2 2 11 12 12 17 14 14 16 3 3 4 18 18 18 28 28 29 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 18 27 27 6 8 20 8 20 20 7 10 10 9 11 11 9 12 12 8 14 14 13 21 21 15 22 22 16 23 23 10 15 15 17 24 24 11 13 13 17 25 25 16 26 26 4 19 19 28 29 30 29 30 30 128.4448 114.7805 116.774 111.1695 111.24 100.758 104.0533 114.7704 115.0868 109.1874 128.7022 122.1015 108.9624 119.7715 131.2554 109.5169 129.586 120.8916 108.2769 131.3156 120.3966 118.9745 122.5154 118.5018 117.753 122.1167 120.1295 118.6753 120.7226 120.5909 123.2682 118.8935 117.8379 118.6513 121.1239 120.2245 117.816 118.6238 123.5601 120.55 119.7951 119.6544 120.835 119.6615 119.5034 123.5953 122.9485 113.4563 111.2359 108.5629 111.3631 108.7756 108.0208 108.823 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 18 18 27 27 13 13 27 27 1 1 8 8 20 20 1 1 6 6 20 20 5 5 10 10 5 5 7 7 6 6 11 11 6 6 9 9 5 5 12 12 5 5 9 9 7 7 8 8 6 6 21 21 7 7 22 22 8 8 23 23 4 4 10 10 9 9 24 24 12 12 25 25 3 3 3 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 13 13 13 13 18 18 18 18 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 19 10 15 10 15 3 19 3 19 7 10 7 10 7 10 9 12 9 12 9 12 9 11 9 11 13 21 13 21 8 14 8 14 15 22 15 22 7 14 7 14 16 23 16 23 17 24 17 24 4 15 4 15 2 13 2 13 17 25 17 25 2 11 2 11 16 26 16 26 14 26 14 26 28 29 30 28 29 -2.0303 178.1869 178.281 -1.5017 -0.3051 179.6653 179.3783 -0.6513 119.2725 -61.8066 -0.5568 178.3641 -127.2024 51.7185 -119.3053 61.5554 0.4762 -178.6631 126.9235 -52.2158 0.4415 179.3868 -178.5643 0.3809 -179.1251 1.9415 -0.3282 -179.2616 -0.1329 178.6408 -178.9151 -0.1414 -0.0987 -179.7689 178.5744 -1.0958 -0.2298 -179.162 178.9972 0.0651 179.0139 -2.1984 -0.0408 178.7469 -178.7578 1.0329 -0.1078 179.6828 -179.7794 0.0055 -0.8028 178.9821 179.8476 -0.2285 -0.4754 179.4485 0.0624 179.8162 -178.7269 1.0269 -0.0045 -179.9278 -179.7991 0.2776 0.1301 -179.8395 -179.6625 0.3679 -0.1089 179.8607 -179.863 0.1066 119.0823 -0.5715 -120.3613 -60.8883 179.4579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 325.5235999999998 AuxInfo=1/0/N:19,17,16,14,12,11,10,18,9,8,7,6,15,13,5,1,2,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:30BrClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1;s5;s6;s5;s7s8;s6;s7;s8;s4s10;s9;s2s11s13;s12;s14s16;s3s4;s18;s5;s10;s11;s12;s14;s16;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.047018 0.000000 5.241800 5.242985 0.000000 5.736414 2.998007 2.310451 0.000000 1.971251 5.981147 4.937595 5.079613 0.000000 2.879387 4.489507 4.095048 3.721811 1.511557 0.000000 3.866069 3.960543 5.197280 4.235831 2.407293 1.431395 0.000000 2.881076 6.305826 6.305167 6.081480 1.509240 2.371881 2.349797 0.000000 3.868564 5.275725 6.423178 5.681216 2.408462 2.354082 1.468888 1.430489 0.000000 3.472756 4.035091 2.776940 2.479965 2.604484 1.378880 2.454712 3.727538 3.669074 0.000000 5.036746 2.675926 5.285579 3.753223 3.716841 2.439756 1.384247 3.710616 2.600462 2.850673 0.000000 3.486319 7.621275 7.541906 7.453996 2.613001 3.734436 3.665178 1.383567 2.447760 5.064565 4.977842 0.000000 4.757341 2.726807 2.906442 1.423462 3.860413 2.407144 2.813116 4.720820 4.258484 1.418986 2.466997 6.102328 0.000000 5.044865 5.866439 7.742390 6.802546 3.721550 3.715872 2.600494 2.445751 1.386249 4.983704 3.297444 2.844246 5.388781 0.000000 5.381165 1.726194 4.296617 2.449651 4.258978 2.763468 2.391030 4.683205 3.817897 2.437227 1.403537 6.036320 1.410959 4.674879 0.000000 4.758925 8.031132 8.697072 8.338667 3.851157 4.705856 4.231382 2.396572 2.784790 6.082275 5.359611 1.408191 6.934058 2.439082 6.602104 0.000000 5.399998 7.272232 8.782194 8.060231 4.274072 4.697839 3.824660 2.780937 2.399145 6.048632 4.679872 2.438617 6.637075 1.407542 6.035682 1.394359 0.000000 5.914504 4.388944 1.212303 1.419998 5.493805 4.376645 5.219072 6.721910 6.585428 3.002221 4.989400 8.040458 2.530473 7.818059 3.784133 9.079716 8.983179 0.000000 7.321662 5.015193 2.402382 2.440727 6.992458 5.849208 6.597464 8.207168 8.003884 4.480625 6.191478 9.534277 3.810396 9.189887 4.867719 10.552495 10.400816 1.501889 0.000000 2.514777 6.550750 4.871275 5.382609 1.112538 2.195579 3.193775 2.197482 3.196126 2.978363 4.431492 2.996381 4.292586 4.438092 4.847451 4.294495 4.867240 5.591086 7.080512 0.000000 3.347981 4.916031 2.069127 2.730963 2.895585 2.160235 3.454900 4.271427 4.511753 1.098860 3.949497 5.502033 2.190244 5.875827 3.438537 6.667999 6.821756 2.695310 4.174407 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2.183457 8.092497 9.357835 5.377652 6.421281 2.692130 5.054256 0.000000 5.587002 9.284683 9.888886 9.482620 4.805200 5.790913 5.365360 3.421953 3.913477 7.179367 6.507837 2.180081 8.088181 3.450598 7.752809 1.095262 2.177931 10.248456 11.741411 5.145724 7.723785 6.601522 2.519455 4.351907 0.000000 6.560462 8.052750 10.014652 9.026100 5.403182 5.774447 4.786297 3.907312 3.424948 7.123643 5.477279 3.449038 7.622826 2.177377 6.869597 2.176584 1.095611 10.064444 11.445065 6.015365 7.949052 5.171033 4.354668 2.509753 2.498501 0.000000 6.736476 2.425497 3.231907 1.025376 5.944256 4.500695 4.748829 6.814572 6.224362 3.377941 3.956547 8.218165 2.065618 7.228695 2.553086 8.999355 8.566330 2.076618 2.519062 6.316031 3.738284 4.626052 8.817095 7.133073 10.086126 9.399159 0.000000 7.811970 4.828674 3.176299 2.757762 7.565536 6.327820 6.925212 8.701854 8.368841 4.991950 6.352410 10.072999 4.118069 9.500695 4.989298 11.030266 10.773432 2.185827 1.105713 7.809742 4.810273 7.091055 10.491892 9.513406 12.087269 11.673264 2.579092 0.000000 7.823114 6.007308 2.564596 3.368949 7.602157 6.568714 7.432135 8.905974 8.810654 5.169163 7.112507 10.216850 4.658921 10.059662 5.813967 11.311538 11.239072 2.146822 1.099146 7.597293 4.666531 7.983562 10.486826 10.222848 12.325948 12.209948 3.588356 1.792504 0.000000 8.222791 4.778336 3.184427 2.750816 7.589144 6.344492 6.924337 8.710370 8.365330 5.011679 6.334515 10.076949 4.115341 9.482696 4.967328 11.021050 10.754516 2.187446 1.105742 7.656901 4.852684 7.061713 10.506761 9.485986 12.076916 11.646829 2.558094 1.789342 1.793058 0.000000 0.3803619 0.1753443 0.1252957 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= 211 212 212 212 212 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9730 NPrTT= 48932 LenC2= 8508 LenP2D= 27609. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 221 RedAO= T EigKep= 2.55D-04 NBF= 221 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 221 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= 211 211 212 212 212 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1180.28246655703 -1180.24194880889 0.040517748138 -1180.49751346313 -0.255564654232 -1180.49525327430 0.002260188824 -1180.60758906390 -0.112335789603 -1180.61832824385 -0.010739179948 -1180.61891618624 -0.000587942388 -1180.61902178089 -0.000105594651 -1180.61902792217 -0.000006141277 -1180.61902869179 -0.000000769620 -1180.61902884573 -0.000000153937 -1180.61902886581 -0.000000020088 -1180.61902886675 -0.000000000940 -1180.61902886690 -0.000000000151 -1180.61902886697 -0.000000000066 -1180.61902886692 0.000000000046 -1180.61902887 16 1.167755605064e+03 -5.550820969365e+03 1.809415845168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=306535444. IVT= 167785 IEndB= 167785 NGot= 939524096 MDV= 638459066 LenX= 638459066 LenY= 638409784 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= 24531 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.38261707e-01 -1.21563685e+00 -2.14809447e-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 35 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.001663054 0.018880373 0.015956355 0.029484756 -0.038676363 0.004389786 -0.024442484 0.066014449 -0.019231937 -0.001560844 0.002601373 -0.000391617 0.000865537 -0.010039214 -0.018571809 -0.011985677 -0.008885275 -0.001639319 -0.008226511 0.017613210 -0.001646994 0.009123191 -0.006870098 -0.000760246 0.011830063 0.012160042 -0.000680111 0.006773494 0.012075402 -0.000876074 0.002529489 -0.007321574 0.001058034 -0.006292388 0.005870947 -0.001758114 0.015270892 0.006848319 -0.000204623 -0.006391674 -0.008663645 0.000743950 -0.023430828 0.022343708 -0.002351397 -0.009722881 0.010374820 -0.001119636 -0.003419127 -0.013605870 0.001134735 0.013989394 -0.065287240 0.018429395 0.018748743 0.005704660 -0.000822826 -0.000290930 -0.000639028 0.006690874 -0.000896787 -0.007010920 0.000450798 0.000394268 -0.002877879 0.000104608 -0.000825114 0.004378696 -0.000125174 0.000489339 -0.005744060 0.000417847 -0.004266335 0.000673507 -0.000156817 -0.003604671 -0.002265819 0.000174966 -0.000704380 0.000703085 -0.001264708 -0.000932810 -0.002965333 0.004283418 -0.003483560 -0.000500382 0.000014581 -0.000685219 -0.004889891 -0.002247943 0.066014449 0.013918845 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1180.63447134386 -1180.63448941986 -0.000018075995 -1180.63448630087 0.000003118992 -1180.63448988989 -0.000003589028 -1180.63448997311 -0.000000083218 -1180.63448998306 -0.000000009948 -1180.63448998415 -0.000000001091 -1180.63448998423 -0.000000000082 -1180.63448998422 0.000000000014 -1180.63448998 9 1.166910979170e+03 -5.512270356940e+03 1.790505872702e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=306535444. IVT= 167785 IEndB= 167785 NGot= 939524096 MDV= 638459066 LenX= 638459066 LenY= 638409784 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= 24531 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.728203 -18.752179 -14.057060 -10.022459 -9.985552 -9.982293 -9.973143 -9.935417 -9.934240 -9.933944 -9.930407 -9.929168 -9.922712 -9.921201 -9.920896 -9.920574 -9.918847 -9.914025 -9.207149 -7.032574 -7.019428 -7.018953 -0.966239 -0.884643 -0.833928 -0.810953 -0.777393 -0.751422 -0.728352 -0.703598 -0.692405 -0.687439 -0.658562 -0.627172 -0.606122 -0.561943 -0.556760 -0.537304 -0.529085 -0.497044 -0.476956 -0.452171 -0.440677 -0.429567 -0.420950 -0.417121 -0.410404 -0.405330 -0.401374 -0.388729 -0.382494 -0.373961 -0.369891 -0.359092 -0.354308 -0.341125 -0.336530 -0.330939 -0.319230 -0.312787 -0.306483 -0.295991 -0.291626 -0.252510 -0.245809 -0.239842 -0.236338 -0.230566 -0.217354 -0.199745 -0.102800 -0.079142 -0.049406 -0.041897 -0.041005 -0.019420 -0.001333 0.042774 0.049840 0.054923 0.057936 0.081091 0.089730 0.094599 0.097300 0.115971 0.119286 0.123937 0.125183 0.135824 0.142726 0.149160 0.153005 0.158282 0.169916 0.174666 0.188094 0.199733 0.202256 0.212408 0.213153 0.235141 0.237951 0.242232 0.254270 0.258136 0.262438 0.267893 0.275287 0.276173 0.290990 0.296979 0.300059 0.312785 0.315677 0.318362 0.327991 0.328430 0.339123 0.349136 0.351277 0.357911 0.361088 0.368161 0.368939 0.370178 0.384656 0.389984 0.394261 0.403274 0.404168 0.413908 0.422606 0.423474 0.430548 0.442533 0.443979 0.452525 0.476260 0.486865 0.488501 0.498145 0.502131 0.513698 0.522019 0.523174 0.534428 0.536250 0.555194 0.573174 0.593457 0.595651 0.605069 0.617363 0.633676 0.645751 0.665910 0.676072 0.683576 0.698871 0.711996 0.727838 0.753409 0.762228 0.763181 0.787424 0.831997 0.839142 0.866115 0.884651 0.902802 0.922566 0.934275 0.944334 0.967491 0.981336 0.991661 1.007427 1.013309 1.023992 1.041774 1.072041 1.128886 1.131374 1.142303 1.163930 1.190109 1.200763 1.208748 1.220406 1.231045 1.272118 1.334340 1.360341 1.391322 1.443523 1.456668 1.677272 5.854387 5.890359 5.912207 6.556301 8.835048 22.251586 22.397251 22.430540 22.502834 22.566882 22.593020 22.601372 22.605079 22.628189 22.658247 22.692636 22.718272 22.734193 22.780222 22.806636 31.481150 41.531839 217.741949 137.016859 29.117318 22.044486 15.958793 15.955433 15.956084 15.957842 15.953314 15.951934 15.952299 15.952252 15.952544 15.952605 15.955167 15.955441 15.954436 15.956157 15.954828 21.398266 20.479763 20.496683 20.498016 2.453856 2.077301 1.539559 2.229118 1.801507 1.424990 1.437990 1.291179 1.526718 1.760084 1.707301 1.622470 1.551222 1.543576 1.556130 1.519960 1.559573 1.492408 1.227130 1.547750 1.507000 1.397325 1.100115 1.329657 1.551480 1.166524 1.330888 1.441461 1.256304 1.324445 1.240490 1.781865 1.809777 1.340518 1.475093 1.104743 1.511005 1.458314 1.684937 2.326924 1.619362 1.043048 1.392168 0.845311 1.211266 1.048404 2.393997 1.522727 1.382790 1.506389 1.688715 1.748142 2.675342 1.424082 1.786380 0.592950 0.920019 0.808440 0.473093 1.281888 1.351456 1.253115 1.257745 1.366615 1.840622 1.346254 1.115632 1.231732 1.322010 1.284329 1.428752 1.404185 1.239407 1.599998 1.392884 1.630810 1.573867 1.238945 1.549610 1.410232 1.726582 1.222765 1.400490 1.374283 1.263055 1.487024 1.566129 1.248680 1.313106 1.428320 2.065271 1.309801 1.313563 1.590980 1.407431 1.612886 1.931338 1.565000 2.091368 1.574829 1.811276 1.768717 1.829319 1.796212 2.405446 1.544117 2.265758 2.222859 1.639293 1.965474 1.774087 2.006146 2.178341 1.560758 2.205033 1.314158 1.481195 3.080655 2.021439 1.877343 1.764711 2.158354 2.029361 1.588236 1.872557 2.073528 2.346743 2.221727 2.432842 2.735405 2.125116 2.576837 3.003583 2.774945 2.349875 2.954112 3.094913 2.368659 2.710315 2.484390 2.616054 2.669102 2.430131 2.464048 2.497564 2.923526 2.778602 2.697916 2.753503 2.852289 2.816222 2.817551 2.910030 2.967211 3.076077 2.900306 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0.04239 0.04851 0.27758 -0.09959 0.10885 -0.07590 -0.12871 -0.02677 -0.01841 0.09207 0.26403 0.22591 0.09409 0.36419 0.14215 -0.14390 0.00975 0.31878 0.14375 -0.17240 -0.28505 0.05525 0.06180 -0.03839 -0.02852 -0.02200 0.02259 -0.26270 0.08065 -0.13961 -0.36569 -0.74935 0.47205 -0.11973 -0.56841 -0.03819 -0.55937 0.07444 0.67507 -0.47957 -0.27612 -0.16289 0.53009 0.21962 1.92618 -1.00303 0.23098 0.03741 -0.25056 -0.27179 -0.18858 -0.25400 0.00139 0.34872 -0.18917 -0.13492 -0.09130 0.25832 0.29809 0.09971 -0.05529 0.14874 -0.00696 -0.01365 -0.00454 -0.09086 -0.05477 -0.03122 -0.09914 -0.02269 -0.01610 0.00017 -0.02187 -0.12696 0.00781 -0.00230 -0.00829 -0.00064 0.00772 -0.00187 -0.00257 -0.00486 0.00460 -0.00807 -0.01107 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.21640 0.77138 1.35978 1.16038 1.11769 0.56610 0.39447 0.35175 0.03199 0.02453 0.02395 0.74383 1.22402 0.97481 1.00986 1.08717 0.93485 1.79609 1.78880 1.80256 0.22770 0.22846 0.22785 0.83928 0.74473 0.91536 0.83190 0.70558 0.97912 1.13252 0.85919 0.97397 0.86451 1.30058 1.06538 1.01143 0.41599 0.24617 0.38093 1.15913 0.83112 0.82319 0.74606 0.96409 1.00296 1.15729 0.12742 0.15994 0.47458 1.17447 0.81390 0.71329 0.92007 0.89725 0.84989 0.81149 0.23807 0.15096 0.25220 1.17435 0.81369 0.75123 0.42690 0.92589 0.88869 0.78522 -0.16231 -0.20280 0.20977 1.17432 0.81372 0.75289 0.46163 0.91014 0.91825 0.78816 -0.06699 -0.19293 0.21145 1.17436 0.81375 0.75345 0.40732 0.91252 0.89588 0.78821 -0.11524 -0.17689 0.20055 1.17435 0.81373 0.75484 0.44840 0.91003 0.92085 0.77791 -0.07076 -0.12853 0.20863 1.17431 0.81389 0.74623 0.62096 0.92259 0.94729 0.76552 0.10905 0.20742 0.21582 1.17431 0.81399 0.74677 0.54676 0.89740 0.95203 0.78571 0.11921 0.16953 0.22537 1.17437 0.81400 0.75187 0.57262 0.91677 0.94671 0.75318 0.04056 0.18627 0.22838 1.17434 0.81403 0.76178 0.27743 0.82628 0.92971 0.82687 -0.08249 -0.39501 0.18657 1.17436 0.81404 0.74958 0.55390 0.91422 0.93825 0.76736 0.04721 0.18468 0.24272 1.17445 0.81385 0.73476 0.76828 0.88685 0.78514 0.86665 0.18634 -0.04789 0.26451 1.17442 0.81415 0.75598 0.52754 0.93717 0.90776 0.75701 0.13704 -0.01880 0.24354 1.17443 0.81412 0.75686 0.52709 0.92608 0.92202 0.74938 0.07023 0.04697 0.23857 1.17458 0.81417 0.79489 0.24721 0.90510 0.83190 0.72902 0.05800 0.06648 0.15924 1.17418 0.81430 0.72473 0.72739 0.86354 0.94999 0.92806 0.15075 0.25931 0.20462 0.50638 0.16765 0.50073 0.16414 0.51104 0.22060 0.51408 0.23024 0.51564 0.24264 0.51515 0.25276 0.51539 0.25413 0.48848 0.19289 0.50440 0.25355 0.50468 0.22566 0.50465 0.25539 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 Br Cl O N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.018417 -0.061978 -0.250655 -0.445784 -0.821586 0.389372 0.229351 0.346070 0.190557 -0.523079 -0.431082 -0.384733 0.680495 -0.386325 -0.432938 -0.235805 -0.225760 0.219419 -0.796849 0.325975 0.335127 0.268363 0.255679 0.241713 0.232086 0.230483 0.318632 0.242056 0.269654 0.239961 0.00000 3.50845845e-02 -1.43936481e+00 -4.42094727e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0892 -3.6585 -1.1237 3.8282 -97.5045 -131.5849 -130.9383 -6.2110 3.7438 -3.7097 22.5048 -11.5757 -10.9291 -6.2110 3.7438 -3.7097 12.0665 -56.5189 -38.7973 -54.6749 -48.6905 -13.2592 2.6580 -3.7672 -17.3875 13.4765 -5734.5740 -2590.8770 -328.6260 145.7290 71.7136 258.1234 -93.6680 25.6143 -76.2173 -1605.7153 -1279.9941 -478.2579 -34.2607 29.1733 79.9361 0 -1180.63449 8.95E-9 5.737E-5 16.7317464,-8.6062282,-8.1255182,-4.6177143,2.7834127,-2.7580674 C01 [X(C15H11Br1Cl1N1O1)] 0.0350846 -1.4393648 -0.4420947 @ 0.000006886 0.000086719 0.000110617 -0.000042177 0.000053633 -0.000010570 -0.000033218 0.000095980 -0.000009715 -0.000077031 -0.000022920 -0.000002247 -0.000000234 -0.000195973 -0.000287551 -0.000059468 -0.000001037 0.000063932 0.000001810 -0.000016118 0.000003462 0.000019593 -0.000022291 0.000064543 0.000022467 0.000042346 0.000001947 0.000057040 0.000011190 0.000000361 -0.000035951 0.000119648 -0.000018826 0.000012633 0.000010860 0.000003921 -0.000025326 0.000086514 -0.000021552 -0.000002782 -0.000003035 0.000000969 0.000046035 -0.000229384 0.000026143 -0.000017833 0.000007288 -0.000003721 -0.000000305 -0.000007130 0.000004722 0.000029570 -0.000044791 0.000028197 0.000115538 0.000004888 -0.000028693 -0.000000054 0.000065030 0.000081061 0.000006150 -0.000011409 0.000001186 0.000013289 -0.000028923 -0.000001122 -0.000012931 0.000001481 0.000002171 -0.000006719 -0.000006586 -0.000003364 0.000002988 0.000011798 -0.000000267 0.000004487 -0.000007698 0.000002525 0.000031946 0.000021770 -0.000016308 -0.000028186 0.000008436 0.000015683 -0.000003444 -0.000014704 -0.000003956 -0.000024773 -0.000015584 -0.000003550 325.5235999999998 AuxInfo=1/0/N:19,17,16,14,12,11,10,18,9,8,7,6,15,13,5,1,2,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:30BrClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1;s5;s6;s5;s7s8;s6;s7;s8;s4s10;s9;s2s11s13;s12;s14s16;s3s4;s18;s5;s10;s11;s12;s14;s16;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000249663 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H11BrClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 325.5235999999998 0 1 AuxInfo=1/0/N:19,17,16,14,12,11,10,18,9,8,7,6,15,13,5,1,2,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:30BrClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1;s5;s6;s5;s7s8;s6;s7;s8;s4s10;s9;s2s11s13;s12;s14s16;s3s4;s18;s5;s10;s11;s12;s14;s16;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5611.inp" -scrdir="/scratch/" chk=000249663-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 000249663 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 79 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000278 0.000057 0.068288 0.012890 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.444015e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1374.2189913302 221 507 221 70 70 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 30 30 30 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 0 325.5235999999998 AuxInfo=1/0/N:19,17,16,14,12,11,10,18,9,8,7,6,15,13,5,1,2,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:30BrClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1;s5;s6;s5;s7s8;s6;s7;s8;s4s10;s9;s2s11s13;s12;s14s16;s3s4;s18;s5;s10;s11;s12;s14;s16;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.236472 0.000000 5.363422 5.343987 0.000000 5.853483 3.013888 2.350493 0.000000 2.074365 6.105417 5.109183 5.120460 0.000000 2.977697 4.609906 4.251621 3.753870 1.514702 0.000000 3.946522 4.095188 5.347145 4.261829 2.398098 1.426855 0.000000 2.978441 6.445520 6.486455 6.127587 1.514089 2.387586 2.354469 0.000000 3.953188 5.413152 6.592701 5.716434 2.404469 2.362604 1.475664 1.429334 0.000000 3.576518 4.136602 2.899474 2.500033 2.627624 1.399617 2.473336 3.763169 3.699314 0.000000 5.134162 2.786140 5.412711 3.758808 3.731892 2.452954 1.408822 3.738631 2.627575 2.870435 0.000000 3.592182 7.779822 7.744821 7.521052 2.640718 3.770783 3.690419 1.404098 2.464804 5.120242 5.024665 0.000000 4.861679 2.815552 2.981246 1.414155 3.890533 2.435219 2.849433 4.766349 4.302380 1.427004 2.494178 6.167938 0.000000 5.146738 6.007719 7.931671 6.851096 3.741489 3.746325 2.628903 2.463503 1.409597 5.034522 3.335292 2.863472 5.450765 0.000000 5.471064 1.838639 4.390622 2.446048 4.269501 2.771272 2.408232 4.706867 3.840343 2.443640 1.404350 6.079721 1.426256 4.711998 0.000000 4.868083 8.198491 8.911093 8.412553 3.887019 4.752764 4.271670 2.427320 2.818290 6.149179 5.418141 1.417740 7.012322 2.463754 6.657622 0.000000 5.513130 7.422302 8.989537 8.121871 4.308711 4.740576 3.860975 2.811780 2.430258 6.111468 4.726949 2.461764 6.709298 1.416016 6.081906 1.417038 0.000000 6.057075 4.374964 1.264053 1.402044 5.606128 4.464591 5.285319 6.831755 6.670130 3.070427 5.019309 8.175434 2.535962 7.912990 3.789056 9.215766 9.099147 0.000000 7.516736 4.925454 2.455529 2.449950 7.130547 5.952020 6.663107 8.331858 8.089143 4.570202 6.203986 9.687347 3.826192 9.275769 4.859378 10.697210 10.512595 1.527100 0.000000 2.523353 6.709504 5.064204 5.427882 1.100829 2.214360 3.228217 2.217580 3.235152 2.994660 4.490757 3.018582 4.331943 4.501772 4.890500 4.340587 4.933624 5.721352 7.236732 0.000000 3.470089 4.986833 2.169653 2.732913 2.945453 2.189509 3.473902 4.325682 4.550330 1.091856 3.962055 5.579337 2.171516 5.934846 3.429935 6.752567 6.898399 2.763270 4.281308 3.030591 0.000000 6.005363 2.892334 6.439462 4.615996 4.592673 3.459356 2.194928 4.295420 2.968864 3.963377 1.093266 5.431959 3.474241 3.199114 2.169969 5.549623 4.608826 5.946233 7.018689 5.378212 5.054837 0.000000 3.461729 8.615234 7.951420 8.037788 2.937434 4.316687 4.530648 2.177754 3.460774 5.558742 5.915493 1.095316 6.751486 3.958654 6.852544 2.188659 3.456033 8.533157 10.059628 3.036532 5.823645 6.420235 0.000000 6.008247 5.584248 8.277477 6.908153 4.590787 4.285955 2.955139 3.463758 2.187226 5.426304 3.181095 3.959070 5.564632 1.095637 4.580520 3.455050 2.183457 8.092496 9.357835 5.377651 6.421281 2.692130 5.054255 0.000000 5.587003 9.284683 9.888885 9.482619 4.805200 5.790913 5.365360 3.421953 3.913477 7.179366 6.507837 2.180082 8.088181 3.450597 7.752809 1.095262 2.177930 10.248456 11.741411 5.145724 7.723785 6.601521 2.519455 4.351907 0.000000 6.560463 8.052750 10.014651 9.026100 5.403182 5.774447 4.786297 3.907312 3.424948 7.123642 5.477279 3.449038 7.622826 2.177377 6.869598 2.176584 1.095611 10.064443 11.445065 6.015365 7.949052 5.171033 4.354667 2.509754 2.498500 0.000000 6.736476 2.425498 3.231908 1.025376 5.944256 4.500695 4.748829 6.814572 6.224362 3.377942 3.956547 8.218165 2.065618 7.228695 2.553086 8.999356 8.566330 2.076617 2.519062 6.316030 3.738284 4.626051 8.817095 7.133072 10.086126 9.399159 0.000000 7.811969 4.828674 3.176299 2.757762 7.565535 6.327820 6.925212 8.701854 8.368840 4.991950 6.352410 10.072998 4.118069 9.500695 4.989298 11.030265 10.773432 2.185827 1.105714 7.809741 4.810273 7.091054 10.491891 9.513405 12.087269 11.673263 2.579092 0.000000 7.823113 6.007308 2.564596 3.368948 7.602157 6.568714 7.432135 8.905974 8.810653 5.169163 7.112507 10.216849 4.658921 10.059662 5.813966 11.311538 11.239071 2.146822 1.099145 7.597292 4.666531 7.983561 10.486826 10.222847 12.325947 12.209948 3.588356 1.792504 0.000000 8.222790 4.778337 3.184427 2.750816 7.589144 6.344492 6.924337 8.710370 8.365329 5.011679 6.334515 10.076948 4.115340 9.482697 4.967328 11.021051 10.754516 2.187446 1.105742 7.656900 4.852684 7.061713 10.506761 9.485985 12.076916 11.646829 2.558094 1.789342 1.793058 0.000000 C15H11BrClNO 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 0 325.5235999999998 AuxInfo=1/0/N:19,17,16,14,12,11,10,18,9,8,7,6,15,13,5,1,2,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:30BrClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1;s5;s6;s5;s7s8;s6;s7;s8;s4s10;s9;s2s11s13;s12;s14s16;s3s4;s18;s5;s10;s11;s12;s14;s16;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3803618 0.1753443 0.1252957 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9730 NPrTT= 48932 LenC2= 8508 LenP2D= 27609. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 221 RedAO= T EigKep= 2.55D-04 NBF= 221 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 221 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= 211 212 212 212 212 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1180.31288694398 -1179.55999789700 0.752889046976 -1180.23719622894 -0.677198331934 -1180.60088053269 -0.363684303754 -1180.60919263413 -0.008312101440 -1180.63271052527 -0.023517891142 -1180.63418735663 -0.001476831353 -1180.63436546091 -0.000178104280 -1180.63442559634 -0.000060135433 -1180.63444199883 -0.000016402494 -1180.63445794795 -0.000015949112 -1180.63446158899 -0.000003641049 -1180.63446197872 -0.000000389727 -1180.63446208464 -0.000000105915 -1180.63446208899 -0.000000004353 -1180.63446208915 -0.000000000156 -1180.63446208923 -0.000000000081 -1180.63446208921 0.000000000016 -1180.63446209 18 1.166910767546e+03 -5.512269474263e+03 1.790505253298e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=306535804. IVT= 168145 IEndB= 168145 NGot= 939524096 MDV= 638458706 LenX= 638458706 LenY= 638409424 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= 24531 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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=306376870. 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= 24531 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 92 vectors produced by pass 0 Test12= 1.14D-14 1.08D-09 XBig12= 8.40D+02 2.02D+01. AX will form 92 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.14D-14 1.08D-09 XBig12= 1.50D+02 2.31D+00. 90 vectors produced by pass 2 Test12= 1.14D-14 1.08D-09 XBig12= 8.40D-01 8.25D-02. 90 vectors produced by pass 3 Test12= 1.14D-14 1.08D-09 XBig12= 6.91D-04 2.40D-03. 78 vectors produced by pass 4 Test12= 1.14D-14 1.08D-09 XBig12= 1.92D-07 3.87D-05. 14 vectors produced by pass 5 Test12= 1.14D-14 1.08D-09 XBig12= 2.42D-11 3.15D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.08D-09 XBig12= 3.69D-15 4.42D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 456 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.636 -16.379 230.574 -8.665 -8.451 97.441 578.587 -18.768 498.478 -23.116 -36.845 167.375 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2240.700S Sat Feb 3 06:40:22 2018 -100.72822 -18.75218 -14.05706 -10.02246 -9.98555 -9.98229 -9.97315 -9.93542 -9.93424 -9.93395 -9.93041 -9.92918 -9.92272 -9.92121 -9.92090 -9.92058 -9.91885 -9.91402 -9.20717 -7.03259 -7.01945 -7.01897 -0.96624 -0.88465 -0.83393 -0.81096 -0.77740 -0.75143 -0.72836 -0.70360 -0.69241 -0.68744 -0.65857 -0.62718 -0.60613 -0.56195 -0.55676 -0.53731 -0.52909 -0.49705 -0.47696 -0.45217 -0.44068 -0.42957 -0.42095 -0.41712 -0.41041 -0.40533 -0.40138 -0.38873 -0.38250 -0.37396 -0.36989 -0.35909 -0.35431 -0.34113 -0.33653 -0.33095 -0.31923 -0.31279 -0.30649 -0.29599 -0.29163 -0.25251 -0.24581 -0.23985 -0.23634 -0.23057 -0.21736 -0.19975 -0.10280 -0.07915 -0.04941 -0.04190 -0.04101 -0.01942 -0.00133 0.04267 0.04985 0.05493 0.05776 0.08107 0.08973 0.09460 0.09730 0.11596 0.11928 0.12393 0.12519 0.13582 0.14272 0.14914 0.15300 0.15828 0.16991 0.17465 0.18808 0.19972 0.20226 0.21241 0.21316 0.23512 0.23794 0.24225 0.25427 0.25812 0.26242 0.26788 0.27526 0.27617 0.29099 0.29699 0.30005 0.31276 0.31565 0.31835 0.32799 0.32844 0.33911 0.34914 0.35127 0.35791 0.36107 0.36814 0.36894 0.37018 0.38465 0.38993 0.39426 0.40327 0.40414 0.41391 0.42260 0.42346 0.43054 0.44251 0.44398 0.45252 0.47625 0.48685 0.48847 0.49811 0.50216 0.51369 0.52205 0.52316 0.53442 0.53627 0.55519 0.57317 0.59347 0.59565 0.60509 0.61737 0.63368 0.64575 0.66591 0.67605 0.68354 0.69886 0.71199 0.72783 0.75341 0.76223 0.76317 0.78741 0.83198 0.83912 0.86611 0.88464 0.90278 0.92256 0.93427 0.94432 0.96750 0.98131 0.99163 1.00739 1.01330 1.02401 1.04177 1.07205 1.12885 1.13136 1.14231 1.16399 1.19007 1.20077 1.20876 1.22044 1.23104 1.27210 1.33433 1.36032 1.39132 1.44350 1.45668 1.67725 5.85436 5.89035 5.91218 6.55627 8.83502 22.25158 22.39725 22.43054 22.50283 22.56688 22.59302 22.60137 22.60508 22.62818 22.65824 22.69263 22.71827 22.73419 22.78022 22.80663 31.48115 41.53184 217.74193 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 Br Cl O N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.018431 -0.062008 -0.250651 -0.445802 -0.821542 0.389317 0.229416 0.346073 0.190511 -0.523040 -0.431143 -0.384736 0.680623 -0.386358 -0.433026 -0.235771 -0.225740 0.219445 -0.796872 0.325989 0.335099 0.268362 0.255701 0.241730 0.232073 0.230481 0.318639 0.242053 0.269654 0.239954 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Cl O N C C C C C C C C C C C C C C C -0.018431 -0.062008 -0.250651 -0.127163 -0.495553 0.389317 0.229416 0.346073 0.190511 -0.187941 -0.162781 -0.129035 0.680623 -0.144628 -0.433026 -0.003698 0.004741 0.219445 -0.045211 0.00000 3.40095916e-01 1.44612208e+00 2.47820696e-01 3.31635511e+02 -1.63791406e+01 2.30573890e+02 -8.66505105e+00 -8.45127857e+00 9.74412570e+01 -79.5854 -5.9947 -4.5566 -1.6817 0.0018 0.0020 0.0021 29.3433 54.0443 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -79.5825 29.3404 54.0406 65.9890 76.2155 89.6817 111.8469 126.4811 156.2433 187.0904 224.6924 241.9230 257.6552 280.7757 324.5678 373.8155 401.3946 430.4564 443.6741 472.3282 481.6403 528.5063 575.9750 578.3525 588.6328 609.2662 640.5766 671.5346 676.3089 707.5856 745.1206 755.1446 766.5404 774.8339 788.8448 842.7735 874.3163 884.4268 925.8621 946.7408 954.1617 956.5650 990.2313 1003.2831 1007.2777 1028.2705 1032.3983 1099.2390 1121.1155 1140.1578 1168.1756 1173.6423 1197.5254 1208.1463 1231.4003 1241.1204 1289.2396 1314.8012 1355.2047 1378.1634 1386.6378 1435.9053 1440.7889 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