Gaussian 09 GINC-KIMIK2131 CBGUSER 000033188 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 295.5174999999998 0 1 AuxInfo=1/0/N:14,15,16,17,9,10,12,13,11,4,5,6,7,3,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:27BrClC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6s7;s4;s5;s1s3;s6;s7;s9;s10;s12s14;s13s15;s9;s10;s11;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20250.inp" -scrdir="/scratch/" chk=000033188.chk nprocshared=8 mem=31GB #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 000033188 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 79 35 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 34.9688527 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 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 (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 1 2 3 3 3 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 11 8 4 5 11 6 9 7 10 8 12 8 13 14 18 15 19 20 21 16 22 17 23 16 24 17 25 26 27 1.9409 1.7572 1.4049 1.4048 1.505 1.4122 1.4048 1.4121 1.4048 1.4049 1.4048 1.4049 1.4048 1.3949 1.0841 1.3949 1.0842 1.0916 1.0917 1.395 1.0861 1.3949 1.0861 1.3913 1.0862 1.3912 1.0863 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 6 3 3 7 4 4 8 5 5 8 2 2 6 4 4 14 5 5 15 1 1 1 3 3 20 6 6 16 7 7 17 9 9 16 10 10 17 12 12 14 13 13 15 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 11 11 6 9 9 7 10 10 8 12 12 8 13 13 6 7 7 14 18 18 15 19 19 3 20 21 20 21 21 16 22 22 17 23 23 16 24 24 17 25 25 14 26 26 15 27 27 121.3905 119.2857 119.3238 119.3004 121.4282 119.2714 119.3091 121.4222 119.2688 119.3071 119.2647 121.4282 119.3049 119.2729 121.4222 119.3055 119.3065 121.388 120.7399 123.7437 115.5047 120.7375 123.7356 115.515 109.1744 107.7527 107.7646 114.4266 114.4406 102.831 120.7455 122.8732 116.3813 120.7333 122.8808 116.3858 119.9927 120.0335 119.9732 119.9898 120.0317 119.9779 119.9857 120.0177 119.9965 119.9978 120.0078 119.9944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 11 4 4 11 11 4 4 4 5 5 5 3 3 9 9 3 3 6 6 3 3 10 10 3 3 7 7 4 4 12 12 4 4 8 8 5 5 13 13 5 5 8 8 4 4 18 18 5 5 19 19 6 6 22 22 7 7 23 23 9 9 24 24 10 10 25 25 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 4 5 5 5 5 11 11 11 11 11 11 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 6 9 6 9 7 10 7 10 1 20 21 1 20 21 8 12 8 12 14 18 14 18 8 13 8 13 15 19 15 19 2 7 2 7 16 22 16 22 2 6 2 6 17 23 17 23 16 24 16 24 17 25 17 25 14 26 14 26 15 27 15 27 12 26 12 26 13 27 13 27 0.0119 -179.9911 -179.9663 0.0307 -0.002 179.9952 179.9761 -0.0267 -89.9982 149.172 30.8564 90.0232 -30.8066 -149.1222 -0.0116 179.9913 179.9913 -0.0057 -179.9929 1.3113 0.0041 -178.6917 -0.008 179.9948 179.9948 -0.0025 -179.9876 -1.2978 0.0096 178.6994 -179.9805 0.0017 0.0165 179.9987 0.0035 179.9842 -179.9935 -0.0128 179.9904 0.0081 -0.0124 -179.9947 -0.0053 -179.9824 179.9975 0.0204 0.0 -179.7081 178.7984 -0.9097 -0.0089 179.7109 -178.8016 0.9182 0.0006 179.9238 -179.9814 -0.0582 0.0062 -179.9207 179.9847 0.0578 -0.0023 -179.9255 179.7059 -0.2173 0.001 179.9279 -179.7189 0.2079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 162 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 27 27 27 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= 7875 NPrTT= 39431 LenC2= 7302 LenP2D= 24585. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 199 RedAO= T EigKep= 8.84D-05 NBF= 199 NBsUse= 199 1.00D-06 EigRej= -1.00D+00 NBFU= 199 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00700 0.01476 0.01700 0.01983 0.02003 0.02003 0.02004 0.02006 0.02011 0.02058 0.02087 0.02088 0.02091 0.02092 0.02093 0.02114 0.02167 0.02169 0.02173 0.02173 0.02183 0.02186 0.05514 0.06946 0.12198 0.14958 0.15988 0.15999 0.15999 0.15999 0.16000 0.16000 0.16016 0.16054 0.16482 0.21752 0.22000 0.22000 0.22383 0.22580 0.24436 0.24460 0.24879 0.24963 0.24979 0.24998 0.25191 0.28754 0.31564 0.34621 0.34907 0.35248 0.35255 0.35263 0.35265 0.35271 0.35407 0.35497 0.35522 0.37629 0.39868 0.41305 0.41530 0.41837 0.43842 0.44331 0.44609 0.44813 0.45056 0.45789 0.45797 0.45803 0.45840 0.46760 0.52396 RFO step: Lambda=-4.59554298D-06. 1 2 3 0.00117519 0.00000191 0.00000000 0.00000194 0.00000123 0.00000123 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 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 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 3.93830 3.46802 2.70831 2.70840 2.81730 2.76473 2.72599 2.76476 2.72603 2.67890 2.72273 2.67888 2.72272 2.62776 2.06670 2.62776 2.06667 2.07150 2.07153 2.62467 2.06565 2.62465 2.06565 2.71154 2.06960 2.71154 2.06960 2.06920 2.06920 2.09556 2.09344 2.09369 2.09824 2.13428 2.05060 2.09818 2.13441 2.05053 2.05641 2.08229 2.14449 2.05644 2.08233 2.14441 2.06226 2.06218 2.15868 2.12366 2.08385 2.07498 2.12369 2.08390 2.07490 1.97459 1.78937 1.78933 1.98797 1.98789 1.91488 2.11224 2.06689 2.10404 2.11224 2.06688 2.10404 2.10131 2.09376 2.08806 2.10132 2.09376 2.08805 2.09571 2.09770 2.08971 2.09570 2.09771 2.08971 0.07512 -3.05442 -3.03283 0.12081 -0.07512 3.05425 3.03283 -0.12098 -1.58788 2.66078 0.44654 1.58731 -0.44721 -2.66145 -0.02256 3.11795 3.10754 -0.03513 -3.12783 0.05428 0.02550 -3.07558 0.02256 -3.11798 -3.10739 0.03525 3.12788 -0.05429 -0.02561 3.07540 3.12218 -0.03165 -0.01829 3.11107 0.01918 -3.12942 -3.12355 0.01104 -3.12218 0.03165 0.01832 -3.11103 -0.01924 3.12940 3.12346 -0.01109 0.00096 -3.12985 3.10224 -0.02857 -0.00093 3.12986 -3.10215 0.02865 0.00789 3.13727 -3.12655 0.00284 -0.00791 -3.13724 3.12648 -0.00285 -0.01836 3.13539 3.11249 -0.01695 0.01840 -3.13540 -3.11243 0.01695 0.00047 -0.00031 0.00031 0.00023 -0.00025 -0.00032 -0.00026 -0.00034 -0.00030 0.00003 -0.00028 0.00005 -0.00028 0.00024 -0.00009 0.00025 -0.00008 0.00001 -0.00001 0.00019 -0.00002 0.00020 -0.00003 -0.00033 0.00000 -0.00033 0.00000 0.00000 0.00000 0.00001 0.00006 -0.00007 -0.00010 -0.00002 0.00011 -0.00006 -0.00009 0.00015 0.00008 0.00008 -0.00015 0.00006 0.00006 -0.00012 -0.00002 0.00002 0.00001 -0.00010 0.00022 -0.00012 -0.00011 0.00021 -0.00009 -0.00010 -0.00010 -0.00010 0.00019 0.00021 -0.00017 -0.00008 0.00025 -0.00018 -0.00008 0.00026 -0.00018 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00005 -0.00006 0.00001 0.00007 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00002 -0.00004 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00279 0.00060 -0.00036 -0.00031 -0.00121 -0.00087 -0.00054 -0.00085 -0.00051 -0.00017 -0.00035 -0.00018 -0.00035 0.00017 -0.00005 0.00017 -0.00006 -0.00001 0.00001 0.00013 -0.00010 0.00012 -0.00010 -0.00034 -0.00012 -0.00035 -0.00012 -0.00011 -0.00011 0.00021 -0.00018 -0.00002 -0.00009 -0.00061 0.00069 -0.00012 -0.00053 0.00065 -0.00025 -0.00007 0.00032 -0.00023 -0.00005 0.00028 -0.00013 -0.00018 0.00030 -0.00055 0.00049 0.00005 -0.00053 0.00051 0.00001 -0.00039 -0.00143 -0.00146 0.00119 0.00114 0.00044 -0.00026 0.00062 -0.00036 -0.00026 0.00061 -0.00035 0.00003 0.00024 -0.00027 0.00003 0.00024 -0.00028 0.00015 0.00015 -0.00030 0.00015 0.00015 -0.00030 0.00200 0.00225 0.00110 0.00135 -0.00200 -0.00233 -0.00110 -0.00143 0.00032 0.00163 -0.00105 -0.00058 0.00072 -0.00196 -0.00029 -0.00002 -0.00053 -0.00027 0.00015 0.00050 0.00039 0.00074 0.00029 0.00001 0.00061 0.00033 -0.00012 -0.00051 -0.00045 -0.00083 -0.00031 -0.00150 -0.00058 -0.00178 -0.00016 0.00004 0.00012 0.00032 0.00031 0.00150 0.00060 0.00179 0.00013 -0.00006 -0.00016 -0.00035 -0.00010 0.00032 -0.00044 -0.00002 0.00012 -0.00031 0.00049 0.00006 0.00045 0.00050 0.00024 0.00028 -0.00046 -0.00048 -0.00027 -0.00029 -0.00032 -0.00037 -0.00074 -0.00079 0.00034 0.00037 0.00077 0.00079 0.00276 -0.00119 0.00114 0.00088 -0.00040 -0.00035 -0.00028 -0.00043 -0.00041 0.00004 -0.00053 0.00010 -0.00050 0.00044 -0.00029 0.00045 -0.00022 -0.00005 -0.00014 0.00031 0.00000 0.00036 -0.00002 -0.00054 0.00007 -0.00052 0.00007 0.00006 0.00006 -0.00008 0.00040 -0.00041 -0.00029 0.00036 -0.00007 -0.00010 -0.00004 0.00014 0.00041 0.00039 -0.00080 0.00030 0.00026 -0.00056 -0.00005 0.00017 -0.00008 -0.00012 0.00102 -0.00092 -0.00021 0.00088 -0.00068 -0.00044 -0.00084 -0.00072 0.00098 0.00124 -0.00061 -0.00027 0.00119 -0.00092 -0.00028 0.00121 -0.00093 0.00001 -0.00010 0.00009 -0.00002 -0.00010 0.00012 0.00007 -0.00031 0.00024 0.00011 -0.00032 0.00021 -0.00192 -0.00225 0.00127 0.00095 0.00189 0.00273 -0.00129 -0.00045 -0.00083 -0.00011 -0.00122 0.00235 0.00307 0.00197 0.00013 -0.00044 0.00045 -0.00013 -0.00039 0.00032 -0.00070 0.00000 -0.00008 0.00058 -0.00088 -0.00022 0.00020 -0.00031 0.00102 0.00050 -0.00275 0.00177 -0.00216 0.00237 0.00093 -0.00003 0.00032 -0.00063 0.00273 -0.00180 0.00205 -0.00248 -0.00077 0.00007 -0.00007 0.00077 0.00074 0.00074 0.00008 0.00008 -0.00084 -0.00077 -0.00036 -0.00029 -0.00090 -0.00091 0.00006 0.00005 0.00098 0.00082 0.00014 -0.00002 0.00007 0.00009 0.00008 0.00009 -0.00019 -0.00003 -0.00025 -0.00009 0.00555 -0.00059 0.00078 0.00057 -0.00161 -0.00121 -0.00082 -0.00128 -0.00092 -0.00012 -0.00087 -0.00007 -0.00085 0.00062 -0.00034 0.00062 -0.00028 -0.00006 -0.00014 0.00044 -0.00010 0.00048 -0.00012 -0.00088 -0.00004 -0.00086 -0.00005 -0.00004 -0.00004 0.00014 0.00022 -0.00043 -0.00037 -0.00025 0.00062 -0.00022 -0.00057 0.00080 0.00016 0.00031 -0.00048 0.00007 0.00022 -0.00029 -0.00019 -0.00001 0.00022 -0.00067 0.00150 -0.00087 -0.00074 0.00139 -0.00068 -0.00083 -0.00227 -0.00218 0.00216 0.00237 -0.00018 -0.00053 0.00180 -0.00128 -0.00054 0.00182 -0.00129 0.00003 0.00015 -0.00018 0.00001 0.00014 -0.00016 0.00022 -0.00016 -0.00006 0.00026 -0.00017 -0.00008 0.00008 0.00000 0.00238 0.00230 -0.00011 0.00040 -0.00239 -0.00188 -0.00051 0.00152 -0.00228 0.00177 0.00380 0.00000 -0.00016 -0.00046 -0.00009 -0.00039 -0.00024 0.00081 -0.00031 0.00074 0.00021 0.00058 -0.00027 0.00011 0.00008 -0.00082 0.00057 -0.00033 -0.00306 0.00028 -0.00275 0.00059 0.00076 0.00002 0.00044 -0.00030 0.00304 -0.00030 0.00265 -0.00069 -0.00063 0.00002 -0.00024 0.00041 0.00064 0.00106 -0.00035 0.00006 -0.00072 -0.00109 0.00013 -0.00024 -0.00045 -0.00042 0.00029 0.00033 0.00052 0.00034 -0.00013 -0.00031 -0.00025 -0.00028 -0.00066 -0.00070 0.00015 0.00033 0.00052 0.00070 3.94385 3.46743 2.70909 2.70897 2.81569 2.76351 2.72518 2.76347 2.72511 2.67878 2.72185 2.67881 2.72186 2.62838 2.06635 2.62838 2.06639 2.07144 2.07140 2.62511 2.06554 2.62513 2.06554 2.71066 2.06955 2.71068 2.06955 2.06916 2.06916 2.09570 2.09366 2.09326 2.09787 2.13403 2.05122 2.09796 2.13384 2.05133 2.05657 2.08261 2.14401 2.05651 2.08255 2.14412 2.06207 2.06218 2.15890 2.12299 2.08536 2.07411 2.12295 2.08529 2.07422 1.97376 1.78710 1.78715 1.99014 1.99027 1.91470 2.11171 2.06870 2.10276 2.11170 2.06871 2.10275 2.10135 2.09390 2.08788 2.10133 2.09390 2.08789 2.09593 2.09754 2.08964 2.09596 2.09753 2.08963 0.07521 -3.05442 -3.03045 0.12311 -0.07523 3.05465 3.03044 -0.12287 -1.58839 2.66229 0.44426 1.58908 -0.44342 -2.66145 -0.02272 3.11748 3.10746 -0.03552 -3.12807 0.05509 0.02519 -3.07483 0.02277 -3.11740 -3.10766 0.03536 3.12796 -0.05511 -0.02504 3.07507 3.11912 -0.03137 -0.02104 3.11166 0.01995 -3.12940 -3.12310 0.01073 -3.11914 0.03135 0.02097 -3.11172 -0.01987 3.12942 3.12322 -0.01067 0.00160 -3.12880 3.10189 -0.02851 -0.00164 3.12878 -3.10201 0.02841 0.00743 3.13685 -3.12625 0.00317 -0.00740 -3.13690 3.12635 -0.00316 -0.01861 3.13510 3.11183 -0.01765 0.01855 -3.13507 -3.11191 0.01765 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000470 0.000121 0.008208 0.001176 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.760932e-06 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 1 2 3 3 3 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 11 8 4 5 11 6 9 7 10 8 12 8 13 14 18 15 19 20 21 16 22 17 23 16 24 17 25 26 27 2.0841 1.8352 1.4332 1.4332 1.4909 1.463 1.4425 1.463 1.4426 1.4176 1.4408 1.4176 1.4408 1.3906 1.0936 1.3906 1.0936 1.0962 1.0962 1.3889 1.0931 1.3889 1.0931 1.4349 1.0952 1.4349 1.0952 1.095 1.095 -DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-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 4 4 5 3 3 6 3 3 7 4 4 8 5 5 8 2 2 6 4 4 14 5 5 15 1 1 1 3 3 20 6 6 16 7 7 17 9 9 16 10 10 17 12 12 14 13 13 15 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 11 11 6 9 9 7 10 10 8 12 12 8 13 13 6 7 7 14 18 18 15 19 19 3 20 21 20 21 21 16 22 22 17 23 23 16 24 24 17 25 25 14 26 26 15 27 27 120.0669 119.9452 119.9598 120.2206 122.2851 117.4909 120.2169 122.2927 117.4868 117.8234 119.3065 122.87 117.8255 119.3088 122.8657 118.1588 118.1545 123.6832 121.6768 119.3959 118.8875 121.6785 119.3986 118.8829 113.1356 102.5236 102.5212 113.9025 113.8979 109.7146 121.0222 118.4242 120.5523 121.0225 118.4237 120.5525 120.3964 119.9635 119.6373 120.3968 119.9637 119.6366 120.0755 120.1894 119.7314 120.0746 120.1898 119.7318 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 11 11 4 4 11 11 4 4 4 5 5 5 3 3 9 9 3 3 6 6 3 3 10 10 3 3 7 7 4 4 12 12 4 4 8 8 5 5 13 13 5 5 8 8 4 4 18 18 5 5 19 19 6 6 22 22 7 7 23 23 9 9 24 24 10 10 25 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 4 5 5 5 5 11 11 11 11 11 11 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 6 9 6 9 7 10 7 10 1 20 21 1 20 21 8 12 8 12 14 18 14 18 8 13 8 13 15 19 15 19 2 7 2 7 16 22 16 22 2 6 2 6 17 23 17 23 16 24 16 24 17 25 17 25 14 26 14 26 15 27 15 27 12 26 12 26 13 27 13 4.3043 -175.0052 -173.7683 6.9221 -4.3041 174.9958 173.7683 -6.9318 -90.9789 152.4513 25.5847 90.9464 -25.6234 -152.49 -1.2929 178.6451 178.0491 -2.0129 -179.2114 3.1099 1.4612 -176.2176 1.2926 -178.6472 -178.0403 2.0199 179.2143 -3.1107 -1.4676 176.2074 178.8877 -1.8135 -1.0479 178.2509 1.0992 -179.3025 -178.9661 0.6323 -178.8876 1.8136 1.0499 -178.2489 -1.1024 179.3014 178.961 -0.6353 0.0551 -179.3274 177.7453 -1.6372 -0.0532 179.328 -177.7399 1.6414 0.4519 179.7525 -179.1379 0.1626 -0.4535 -179.7507 179.1342 -0.163 -1.0519 179.6443 178.3326 -0.9711 1.0542 -179.6454 -178.329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 295.5174999999998 AuxInfo=1/0/N:14,15,16,17,9,10,12,13,11,4,5,6,7,3,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:27BrClC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6s7;s4;s5;s1s3;s6;s7;s9;s10;s12s14;s13s15;s9;s10;s11;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.934245 0.000000 2.819694 4.544654 0.000000 3.587362 4.046966 1.404937 0.000000 3.588051 4.046866 1.404833 2.450200 0.000000 4.781116 2.734660 2.431052 1.412180 2.827959 0.000000 4.781528 2.734644 2.431010 2.828058 1.412109 2.450200 0.000000 5.260107 1.757220 2.787435 2.431121 2.431002 1.404920 1.404884 0.000000 3.735476 5.162583 2.450600 1.404774 3.739254 2.430552 4.232765 3.710913 0.000000 3.736788 5.162534 2.450500 3.739293 1.404846 4.232737 2.430519 3.710854 4.901100 0.000000 1.940853 6.049648 1.504994 2.511464 2.511864 3.807134 3.807380 4.292428 2.875875 2.876531 0.000000 5.801819 3.016029 3.710835 2.430483 4.232681 1.404790 3.739285 2.450600 2.785767 5.637493 4.941723 0.000000 5.802542 3.015887 3.710825 4.232785 2.430527 3.739248 1.404794 2.450500 5.637525 2.785850 4.942173 4.901100 0.000000 4.980860 5.308767 3.724771 2.433624 4.883812 2.808465 5.081019 4.213327 1.394949 6.148939 4.270465 2.412774 6.456419 0.000000 4.982130 5.308652 3.724623 4.883810 2.433621 5.080931 2.808372 4.213199 6.148888 1.394908 4.271085 6.456349 2.412817 7.317400 0.000000 5.886569 4.406329 4.213344 2.808466 5.081012 2.433721 4.883910 3.724830 2.412843 6.456461 5.128636 1.394966 6.148990 1.391264 7.448537 0.000000 5.887443 4.406138 4.213097 5.080911 2.808321 4.883713 2.433524 3.724596 6.456297 2.412722 5.129040 6.148840 1.394905 7.448427 1.391207 7.317400 0.000000 3.291589 6.169492 2.755734 2.200120 4.155028 3.438996 4.924464 4.624241 1.084093 5.101580 2.570350 3.867334 6.309334 2.103199 6.444044 3.362458 6.957533 0.000000 3.293114 6.169492 2.755536 4.154951 2.200193 4.924395 3.439014 4.624203 5.101443 1.084197 2.570924 6.309237 3.867532 6.443967 2.103363 6.957605 3.362525 5.070300 0.000000 2.500126 6.576662 2.194418 3.401486 2.718428 4.586042 4.105064 4.846877 3.873630 2.577377 1.091643 5.802578 5.030817 5.259561 3.895938 6.081536 4.949701 3.539916 1.969476 0.000000 2.500335 6.576579 2.194634 2.718222 3.401762 4.104866 4.586197 4.846843 2.577029 3.874062 1.091705 5.030378 5.802873 3.895478 5.259973 4.949347 6.081753 1.969399 3.540243 1.706700 0.000000 6.772118 2.607593 4.617938 3.435741 4.913993 2.192982 4.141595 2.741873 3.870274 6.298375 5.936174 1.086055 5.086235 3.370959 6.944504 2.114667 6.429156 4.950325 7.074530 6.751509 6.081446 0.000000 6.772778 2.607510 4.618018 4.914189 3.435845 4.141654 2.193104 2.741889 6.298494 3.870401 5.936638 5.086341 1.086102 6.944659 3.371033 6.429380 2.114701 7.074686 4.950568 6.081945 6.751829 5.037800 0.000000 5.456227 6.357954 4.602342 3.416265 5.849018 3.894706 6.140764 5.299560 2.154673 7.051913 4.889797 3.397349 7.525239 1.086249 8.276157 2.150718 8.481713 2.405766 7.240894 5.870034 4.330993 4.258146 8.029783 0.000000 5.457757 6.357861 4.602208 5.849030 3.416292 6.140702 3.894640 5.299458 7.051878 2.154639 4.890485 7.525192 3.397407 8.276175 1.086275 8.481847 2.150738 7.241000 2.405931 4.331476 5.870501 8.029653 4.258223 9.199300 0.000000 6.877856 4.981212 5.299454 3.894585 6.140565 3.416117 5.848851 4.602099 3.397432 7.525102 6.186143 2.154413 7.051673 2.150859 8.481605 1.086120 8.275894 4.247463 8.042516 7.144760 5.945374 2.421116 7.225267 2.476954 9.526713 0.000000 6.878781 4.980957 5.299208 6.140459 3.894442 5.848633 3.415904 4.601834 7.524933 3.397312 6.186576 7.051505 2.154255 8.481484 2.150786 8.275871 1.086121 8.042442 4.247548 5.945785 7.145004 7.225022 2.420990 9.526570 2.476952 9.198700 0.000000 0.4219967 0.2925443 0.1830701 -9.92725 -9.92621 -9.92616 -9.91196 -9.91195 -9.91149 -9.91147 -9.91096 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6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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0.81367 0.75586 0.41800 0.94409 0.92300 0.79315 -0.05984 -0.24831 0.18585 1.17424 0.81367 0.75586 0.41796 0.94410 0.92302 0.79318 -0.05969 -0.24826 0.18577 1.17423 0.81370 0.75536 0.35821 0.93384 0.92809 0.80319 -0.14347 -0.46802 0.18419 1.17423 0.81370 0.75536 0.35815 0.93386 0.92810 0.80321 -0.14345 -0.46798 0.18415 1.17434 0.81366 0.73116 0.82841 0.97232 0.77162 0.84121 0.63107 -0.02987 0.26578 1.17431 0.81394 0.75191 0.54774 0.92438 0.95029 0.76638 0.01927 0.18866 0.24667 1.17431 0.81394 0.75190 0.54780 0.92438 0.95022 0.76638 0.01945 0.18862 0.24665 1.17427 0.81408 0.70950 0.94947 0.98746 0.87831 0.79349 0.40931 0.13490 0.15201 1.17432 0.81396 0.75189 0.54921 0.92026 0.95708 0.75902 0.06072 0.22736 0.24112 1.17432 0.81396 0.75188 0.54922 0.92027 0.95706 0.75905 0.06066 0.22732 0.24111 1.17437 0.81405 0.75569 0.52490 0.94668 0.92785 0.75223 0.12618 0.02598 0.23596 1.17437 0.81405 0.75569 0.52486 0.94668 0.92785 0.75227 0.12613 0.02601 0.23594 1.17437 0.81408 0.75580 0.52136 0.94636 0.92646 0.75469 0.10989 0.01079 0.23445 1.17437 0.81408 0.75580 0.52131 0.94639 0.92647 0.75472 0.10992 0.01070 0.23442 0.52156 0.22790 0.52152 0.22805 0.51621 0.17752 0.51617 0.17759 0.51660 0.21097 0.51658 0.21100 0.52029 0.24076 0.52027 0.24077 0.52017 0.23962 0.52017 0.23963 0.0004 0.0247 -1.7154 1.7156 -96.0651 -114.4880 -119.3618 -0.0033 0.0017 7.0796 13.9065 -4.5164 -9.3901 -0.0033 0.0017 7.0796 0.0215 65.8779 -36.5648 0.0172 18.7961 -15.1423 0.0084 9.0652 -30.6334 0.0021 -2684.3997 -3112.8741 -309.5649 -0.1957 0.0465 -0.2122 150.8496 0.0237 70.8751 -947.8448 -642.6255 -551.8842 55.0817 0.0184 -0.0357 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 0 295.5174999999998 AuxInfo=1/0/N:14,15,16,17,9,10,12,13,11,4,5,6,7,3,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:27BrClC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6s7;s4;s5;s1s3;s6;s7;s9;s10;s12s14;s13s15;s9;s10;s11;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.358361 0.000000 3.001249 4.681033 0.000000 3.800990 4.156754 1.433177 0.000000 3.800860 4.156735 1.433225 2.483214 0.000000 5.094474 2.798759 2.511016 1.463030 2.889255 0.000000 5.094375 2.798687 2.511026 2.889208 1.463046 2.499656 0.000000 5.579290 1.835197 2.846240 2.467016 2.467046 1.417613 1.417601 0.000000 3.897160 5.279217 2.518617 1.442533 3.817872 2.483903 4.329858 3.768748 0.000000 3.896965 5.279110 2.518769 3.817935 1.442552 4.329914 2.483880 3.768746 5.031971 0.000000 2.084060 6.166796 1.490850 2.531747 2.531975 3.873489 3.873634 4.333614 2.952649 2.953206 0.000000 6.133956 3.092765 3.817482 2.505987 4.329687 1.440804 3.824199 2.510502 2.834607 5.770282 5.034751 0.000000 6.133833 3.092541 3.817526 4.329637 2.506025 3.824162 1.440799 2.510436 5.770221 2.834591 5.035024 5.020071 0.000000 5.159202 5.412045 3.790661 2.474118 4.956387 2.850569 5.166456 4.267447 1.390553 6.269745 4.341183 2.446523 6.578206 0.000000 5.159004 5.411853 3.790796 4.956418 2.474156 5.166476 2.850544 4.267410 6.269730 1.390552 4.341740 6.578238 2.446502 7.427701 0.000000 6.166691 4.476874 4.307118 2.874106 5.167027 2.463265 4.962588 3.772235 2.451874 6.585859 5.222719 1.388916 6.261171 1.434887 7.563634 0.000000 6.166541 4.476632 4.307221 5.167021 2.874162 4.962578 2.463257 3.772181 6.585826 2.451877 5.223165 6.261185 1.388907 7.563622 1.434885 7.424851 0.000000 3.289135 6.272902 2.757634 2.196746 4.178537 3.479582 4.982527 4.655465 1.093649 5.176795 2.599528 3.927301 6.400459 2.144540 6.510904 3.436961 7.042082 0.000000 3.288916 6.272836 2.757876 4.178704 2.196782 4.982657 3.479574 4.655506 5.176899 1.093635 2.600300 6.400588 3.927267 6.511012 2.144479 7.042193 3.436916 5.088204 0.000000 2.556503 6.655685 2.179131 3.431926 2.707140 4.643066 4.132682 4.859140 3.986597 2.622546 1.096192 5.893842 5.073735 5.362843 3.930991 6.188980 5.000090 3.629348 2.014223 0.000000 2.556477 6.655502 2.179088 2.706615 3.432189 4.132232 4.643163 4.858963 2.621392 3.987333 1.096208 5.073030 5.894125 3.929799 5.363604 4.999092 6.189544 2.012682 3.630397 1.792771 0.000000 7.107202 2.599831 4.690386 3.488845 4.958455 2.184055 4.155275 2.740140 3.927668 6.370407 6.001372 1.093093 5.127437 3.443890 6.999437 2.160424 6.464119 5.020270 7.116184 6.800700 6.106123 0.000000 7.107086 2.599519 4.690398 4.958364 3.488877 4.155188 2.184048 2.740037 6.370319 3.927656 6.001582 5.127390 1.093097 6.999374 3.443877 6.464070 2.160422 7.116042 5.020238 6.106750 6.800872 4.999036 0.000000 5.587473 6.466582 4.673851 3.464104 5.930358 3.945524 6.236152 5.362287 2.157381 7.183622 4.973572 3.432241 7.656306 1.095183 8.396577 2.193748 8.607493 2.466038 7.318240 5.998442 4.387914 4.342310 8.093079 0.000000 5.587243 6.466373 4.674003 5.930405 3.464138 6.236178 3.945498 5.362249 7.183620 2.157382 4.974205 7.656340 3.432217 8.396586 1.095183 8.607509 2.193738 7.318145 2.465959 4.389241 5.999360 8.093139 4.342294 9.330364 0.000000 7.162538 5.057218 5.402011 3.968981 6.237614 3.457037 5.937951 4.664747 3.437156 7.663871 6.287127 2.158144 7.174065 2.194599 8.606740 1.094975 8.392379 4.329911 8.135953 7.260121 5.999233 2.495188 7.269059 2.519552 9.661741 0.000000 7.162376 5.056933 5.402114 6.237600 3.969036 5.937926 3.457031 4.664681 7.663834 3.437160 6.287596 7.174063 2.158140 8.606722 2.194601 8.392369 1.094975 8.135840 4.329856 6.000285 7.260731 7.269091 2.495192 9.661721 2.519544 9.324494 0.000000 0.4152644 0.2647375 0.1684212 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= 194 194 194 194 194 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7875 NPrTT= 39431 LenC2= 7282 LenP2D= 24352. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 199 RedAO= T EigKep= 1.03D-04 NBF= 199 NBsUse= 199 1.00D-06 EigRej= -1.00D+00 NBFU= 199 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= 193 193 193 193 193 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1049.88319817365 -1049.93032122946 -0.047123055807 -1050.02417324544 -0.093852015974 -1049.70509643449 0.319076810948 -1050.13073404894 -0.425637614447 -1050.15501208422 -0.024278035286 -1050.15694843466 -0.001936350435 -1050.15705196771 -0.000103533051 -1050.15708277372 -0.000030806013 -1050.15708774181 -0.000004968094 -1050.15708819988 -0.000000458067 -1050.15708822881 -0.000000028931 -1050.15708823004 -0.000000001231 -1050.15708823012 -0.000000000078 -1050.15708823013 -0.000000000006 -1050.15708823 15 1.038136543453e+03 -4.839125232190e+03 1.560275014243e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=202155043. IVT= 140193 IEndB= 140193 NGot= 4160749568 MDV= 3962594426 LenX= 3962594426 LenY= 3962554384 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= 19900 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.72584529e-04 9.73497239e-03 -6.74879818e-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 35 17 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 -0.000017292 -0.020732941 0.027405570 -0.000000030 0.027823667 0.003909973 -0.000134661 -0.026089881 -0.011539782 0.012069965 -0.020005886 -0.003449705 -0.011949595 -0.020107660 -0.003456973 0.004618721 0.027351566 0.004195021 -0.004647873 0.027429254 0.004196886 -0.000032588 -0.018012431 -0.002531523 -0.034306669 -0.004519228 0.000128354 0.034234041 -0.004594463 0.000132925 0.000062663 0.014029352 -0.026870440 -0.033814356 0.008279842 0.001037733 0.033787702 0.008257702 0.001047420 0.003755170 -0.027719746 -0.003911454 -0.003742396 -0.027784842 -0.003945055 0.004503767 0.027844069 0.003700864 -0.004410688 0.027920915 0.003716342 0.005934145 -0.005831550 -0.000188988 -0.005929414 -0.005759977 -0.000184818 0.008533990 0.001361743 0.002520471 -0.008505652 0.001397465 0.002548754 0.006592592 0.004699355 0.000690222 -0.006597089 0.004662298 0.000683475 -0.004870430 -0.003877842 -0.000502136 0.004856928 -0.003862301 -0.000494743 -0.004851891 0.003924804 0.000580615 0.004860938 0.003916714 0.000580990 0.034306669 0.013767417 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1050.18027387120 -1050.18043486951 -0.000160998308 -1050.18041857838 0.000016291132 -1050.18043803071 -0.000019452335 -1050.18043901027 -0.000000979562 -1050.18043907118 -0.000000060903 -1050.18043908408 -0.000000012899 -1050.18043908514 -0.000000001065 -1050.18043908528 -0.000000000139 -1050.18043908528 0.000000000000 -1050.18043908529 -0.000000000015 -1050.18043909 11 1.036939189101e+03 -4.787894946085e+03 1.535246150495e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=202155043. IVT= 140193 IEndB= 140193 NGot= 4160749568 MDV= 3962594426 LenX= 3962594426 LenY= 3962554384 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= 19900 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.72954 -1.21473 -1.13477 -0.22728 -0.71043 -0.85428 -0.20886 0.50900 -0.19081 0.43717 0.17092 0.26951 0.69781 0.07078 0.34740 -0.09719 -0.46329 0.43704 -0.35167 1.44757 -0.11830 0.46639 -1.03512 -0.57797 -0.22550 -1.44091 -0.35364 1.72727 -1.69366 0.24956 -1.46002 -0.73446 -0.27698 0.46033 0.52967 0.00482 0.52470 -0.23929 -0.26481 0.29855 -1.03167 0.05382 -0.39296 0.29511 0.28450 0.72016 -0.25148 -0.01019 1.20964 -0.40188 -0.78966 -1.34645 -0.87360 0.29320 0.47815 0.01456 1.05988 -1.85137 1.95337 -0.35299 -0.45864 0.29904 -1.78201 -0.06481 -0.96473 -1.17530 -1.85585 -1.84539 -0.00074 -0.00959 0.04334 0.11016 -0.07180 -0.04575 -0.05516 0.07105 0.03312 0.04996 -0.00253 0.05801 -0.03451 0.01379 -0.02020 0.08168 0.02857 0.03241 -0.09233 -0.00581 -0.01528 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.21557 0.76989 1.35200 1.21218 1.07522 0.55107 0.45287 0.33005 0.03951 0.02754 0.02269 0.74383 1.22401 0.97488 1.00951 1.09045 0.92432 1.80336 1.78220 1.80191 0.22697 0.22902 0.22775 0.93384 0.66027 0.90844 0.93694 0.58347 0.96365 1.17433 0.81379 0.74888 0.40765 0.91730 0.88064 0.80001 0.04733 -0.14540 0.21118 1.17436 0.81374 0.75151 0.49981 0.92610 0.89903 0.77409 -0.05744 -0.27373 0.20058 1.17436 0.81374 0.75151 0.49988 0.92608 0.89901 0.77410 -0.05745 -0.27380 0.20056 1.17432 0.81378 0.75144 0.42650 0.91907 0.90577 0.79168 -0.13753 -0.45142 0.19995 1.17432 0.81378 0.75144 0.42649 0.91908 0.90577 0.79167 -0.13748 -0.45138 0.19995 1.17448 0.81365 0.73392 0.84619 0.96313 0.73456 0.82646 0.54485 -0.02355 0.26656 1.17436 0.81397 0.75196 0.56080 0.91185 0.94597 0.76187 0.03525 0.17467 0.24845 1.17436 0.81397 0.75197 0.56081 0.91184 0.94599 0.76186 0.03523 0.17478 0.24845 1.17441 0.81406 0.71835 0.92026 0.98396 0.85051 0.76648 0.38304 0.12148 0.19627 1.17437 0.81399 0.75313 0.55443 0.90820 0.95298 0.75490 0.08102 0.20743 0.24025 1.17437 0.81399 0.75313 0.55444 0.90820 0.95299 0.75489 0.08100 0.20742 0.24025 1.17441 0.81409 0.75559 0.54236 0.94337 0.91468 0.74497 0.11901 0.01657 0.23818 1.17441 0.81409 0.75560 0.54233 0.94336 0.91469 0.74497 0.11896 0.01658 0.23818 1.17441 0.81412 0.75521 0.53816 0.94324 0.91296 0.74973 0.10343 0.00620 0.23875 1.17441 0.81412 0.75521 0.53817 0.94325 0.91296 0.74973 0.10348 0.00615 0.23875 0.51672 0.23280 0.51673 0.23271 0.51284 0.19008 0.51284 0.19014 0.51232 0.21655 0.51232 0.21656 0.51536 0.24973 0.51536 0.24974 0.51524 0.24833 0.51524 0.24833 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 Br Cl 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 -0.048589 -0.024821 0.144294 0.291941 0.292012 0.606440 0.606362 -0.880242 -0.379167 -0.379257 -0.928826 -0.440695 -0.440674 -0.263248 -0.263164 -0.236225 -0.236238 0.250477 0.250569 0.297081 0.297020 0.271131 0.271126 0.234911 0.234909 0.236434 0.236438 0.00000 -9.23209606e-05 2.75325115e-01 -6.86281839e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0002 0.6998 -1.7444 1.8795 -93.7650 -119.3807 -120.4469 -0.0022 0.0025 7.3166 17.4325 -8.1831 -9.2493 -0.0022 0.0025 7.3166 -0.0043 93.7791 -26.8245 -0.0016 22.5676 -7.5957 -0.0029 12.8328 -27.3416 -0.0053 -2725.5051 -3528.0827 -279.2681 -0.0513 0.0035 -0.0650 150.7666 -0.0404 82.0200 -1014.8837 -659.6607 -602.6280 51.7813 0.0014 -0.0008 0 -1050.1804391 3.394E-9 2.981E-4 12.9606315,-6.0839705,-6.8766609,-0.0016576,0.0018426,5.4397243 C01 [X(C15H10Br1Cl1)] -0.0000923 0.2753251 -0.6862818 @ 0.000000604 -0.000273734 0.000379453 -0.000010861 -0.000303085 -0.000078908 0.000022910 -0.000531803 0.000121047 -0.000656155 0.000495578 0.000060108 0.000646715 0.000485165 0.000072383 -0.000266724 -0.000444095 -0.000061064 0.000267853 -0.000456290 -0.000064757 -0.000008807 0.000464700 0.000168568 0.000689448 -0.000225214 -0.000081611 -0.000715200 -0.000234592 -0.000089315 0.000010804 0.000890591 -0.000535550 0.000731070 0.000139744 -0.000030134 -0.000728015 0.000141873 -0.000029618 -0.000228471 0.000435323 0.000046445 0.000230643 0.000442718 0.000045867 -0.000177732 -0.000429216 -0.000021799 0.000182208 -0.000433769 -0.000021271 -0.000163930 0.000098290 0.000011251 0.000144876 0.000080483 0.000001574 -0.000034775 -0.000169099 0.000025313 0.000062696 -0.000169086 0.000023170 -0.000209072 -0.000020619 0.000013685 0.000210724 -0.000025138 0.000012795 0.000000056 -0.000000576 0.000014021 -0.000001251 -0.000002290 0.000014353 0.000012710 0.000022013 0.000002485 -0.000012323 0.000022130 0.000001510 295.5174999999998 AuxInfo=1/0/N:14,15,16,17,9,10,12,13,11,4,5,6,7,3,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:27BrClC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6s7;s4;s5;s1s3;s6;s7;s9;s10;s12s14;s13s15;s9;s10;s11;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000033188 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C15H10BrCl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 295.5174999999998 0 1 AuxInfo=1/0/N:14,15,16,17,9,10,12,13,11,4,5,6,7,3,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:27BrClC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6s7;s4;s5;s1s3;s6;s7;s9;s10;s12s14;s13s15;s9;s10;s11;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20948.inp" -scrdir="/scratch/" chk=000033188-Freq.chk nprocshared=8 mem=31GB #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 000033188 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 79 35 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 34.9688527 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 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 (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| 0.000832 0.000306 0.013648 0.003731 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.777125e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1165.5292305501 199 455 199 62 62 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 27 27 27 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 0 295.5174999999998 AuxInfo=1/0/N:14,15,16,17,9,10,12,13,11,4,5,6,7,3,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:27BrClC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6s7;s4;s5;s1s3;s6;s7;s9;s10;s12s14;s13s15;s9;s10;s11;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.358360 0.000000 3.001248 4.681033 0.000000 3.800990 4.156754 1.433178 0.000000 3.800859 4.156736 1.433225 2.483214 0.000000 5.094473 2.798759 2.511016 1.463029 2.889256 0.000000 5.094375 2.798687 2.511026 2.889208 1.463047 2.499656 0.000000 5.579290 1.835197 2.846241 2.467015 2.467046 1.417613 1.417601 0.000000 3.897159 5.279216 2.518617 1.442532 3.817872 2.483903 4.329857 3.768748 0.000000 3.896964 5.279110 2.518768 3.817935 1.442552 4.329914 2.483880 3.768746 5.031970 0.000000 2.084060 6.166796 1.490850 2.531748 2.531975 3.873489 3.873634 4.333614 2.952649 2.953206 0.000000 6.133955 3.092764 3.817482 2.505986 4.329687 1.440804 3.824199 2.510501 2.834607 5.770281 5.034751 0.000000 6.133832 3.092541 3.817525 4.329636 2.506025 3.824162 1.440799 2.510435 5.770220 2.834591 5.035024 5.020070 0.000000 5.159202 5.412044 3.790662 2.474118 4.956387 2.850569 5.166456 4.267446 1.390553 6.269745 4.341183 2.446522 6.578205 0.000000 5.159004 5.411853 3.790796 4.956418 2.474156 5.166476 2.850544 4.267410 6.269730 1.390552 4.341740 6.578238 2.446502 7.427701 0.000000 6.166690 4.476873 4.307118 2.874105 5.167027 2.463265 4.962587 3.772235 2.451873 6.585858 5.222719 1.388916 6.261171 1.434887 7.563634 0.000000 6.166540 4.476632 4.307220 5.167020 2.874161 4.962577 2.463256 3.772180 6.585825 2.451876 5.223164 6.261184 1.388907 7.563621 1.434884 7.424850 0.000000 3.289134 6.272902 2.757635 2.196746 4.178537 3.479582 4.982527 4.655465 1.093648 5.176795 2.599528 3.927301 6.400459 2.144540 6.510905 3.436960 7.042081 0.000000 3.288916 6.272836 2.757875 4.178704 2.196781 4.982657 3.479574 4.655506 5.176898 1.093635 2.600300 6.400588 3.927267 6.511012 2.144478 7.042193 3.436915 5.088204 0.000000 2.556502 6.655684 2.179131 3.431927 2.707139 4.643066 4.132683 4.859141 3.986597 2.622545 1.096192 5.893842 5.073735 5.362843 3.930991 6.188980 5.000089 3.629349 2.014223 0.000000 2.556477 6.655502 2.179089 2.706616 3.432189 4.132232 4.643164 4.858963 2.621392 3.987333 1.096208 5.073030 5.894126 3.929799 5.363605 4.999092 6.189544 2.012683 3.630397 1.792771 0.000000 7.107201 2.599831 4.690386 3.488845 4.958456 2.184054 4.155275 2.740140 3.927668 6.370407 6.001372 1.093094 5.127436 3.443890 6.999437 2.160425 6.464119 5.020270 7.116183 6.800700 6.106123 0.000000 7.107086 2.599519 4.690398 4.958364 3.488878 4.155188 2.184048 2.740037 6.370319 3.927656 6.001582 5.127390 1.093097 6.999374 3.443878 6.464070 2.160422 7.116042 5.020238 6.106750 6.800873 4.999035 0.000000 5.587473 6.466583 4.673852 3.464104 5.930358 3.945524 6.236153 5.362288 2.157381 7.183623 4.973572 3.432241 7.656306 1.095184 8.396578 2.193748 8.607493 2.466037 7.318240 5.998443 4.387914 4.342311 8.093079 0.000000 5.587243 6.466373 4.674003 5.930405 3.464138 6.236178 3.945498 5.362250 7.183620 2.157383 4.974206 7.656340 3.432218 8.396586 1.095183 8.607509 2.193738 7.318146 2.465959 4.389242 5.999361 8.093139 4.342295 9.330365 0.000000 7.162537 5.057217 5.402012 3.968981 6.237614 3.457037 5.937951 4.664747 3.437156 7.663871 6.287126 2.158144 7.174064 2.194599 8.606741 1.094976 8.392379 4.329911 8.135953 7.260121 5.999233 2.495189 7.269059 2.519552 9.661742 0.000000 7.162376 5.056933 5.402114 6.237601 3.969037 5.937926 3.457031 4.664681 7.663834 3.437160 6.287596 7.174063 2.158141 8.606722 2.194601 8.392369 1.094976 8.135841 4.329855 6.000286 7.260732 7.269091 2.495192 9.661721 2.519544 9.324494 0.000000 C15H10BrCl 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 0 295.5174999999998 AuxInfo=1/0/N:14,15,16,17,9,10,12,13,11,4,5,6,7,3,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:27BrClC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6s7;s4;s5;s1s3;s6;s7;s9;s10;s12s14;s13s15;s9;s10;s11;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4152644 0.2647375 0.1684213 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= 7875 NPrTT= 39431 LenC2= 7282 LenP2D= 24352. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 199 RedAO= T EigKep= 1.03D-04 NBF= 199 NBsUse= 199 1.00D-06 EigRej= -1.00D+00 NBFU= 199 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= 193 193 193 193 193 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1049.95225250952 -1049.98738639332 -0.035133883807 -1050.07182377240 -0.084437379077 -1049.76080875087 0.311015021529 -1050.15363106072 -0.392822309845 -1050.17846320971 -0.024832148997 -1050.18020925927 -0.001746049558 -1050.18038669500 -0.000177435727 -1050.18041397194 -0.000027276939 -1050.18042006756 -0.000006095619 -1050.18042050599 -0.000000438432 -1050.18042053627 -0.000000030284 -1050.18042053812 -0.000000001844 -1050.18042053824 -0.000000000119 -1050.18042053826 -0.000000000026 -1050.18042053823 0.000000000033 -1050.18042054 16 1.036939344012e+03 -4.787895093635e+03 1.535246098535e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=202155367. IVT= 140517 IEndB= 140517 NGot= 4160749568 MDV= 3962594102 LenX= 3962594102 LenY= 3962554060 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= 19900 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 4160749095 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=202023151. 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= 19900 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 82 vectors produced by pass 0 Test12= 1.01D-14 1.19D-09 XBig12= 1.09D+03 2.78D+01. AX will form 82 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.01D-14 1.19D-09 XBig12= 2.69D+02 3.30D+00. 81 vectors produced by pass 2 Test12= 1.01D-14 1.19D-09 XBig12= 2.02D+00 2.04D-01. 81 vectors produced by pass 3 Test12= 1.01D-14 1.19D-09 XBig12= 2.30D-03 6.91D-03. 68 vectors produced by pass 4 Test12= 1.01D-14 1.19D-09 XBig12= 4.04D-07 7.94D-05. 13 vectors produced by pass 5 Test12= 1.01D-14 1.19D-09 XBig12= 4.85D-11 7.89D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.19D-09 XBig12= 9.57D-15 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 409 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.045 -0.002 291.022 7.299 0.001 88.193 579.262 0.005 638.593 38.888 0.002 152.789 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1356.800S Tue May 2 21:28:00 2017 -100.71674 -9.98171 -9.95968 -9.94281 -9.94280 -9.94158 -9.94157 -9.93949 -9.92301 -9.92300 -9.92180 -9.92180 -9.92105 -9.92104 -9.92059 -9.92058 -9.19579 -7.02127 -7.00802 -7.00756 -0.83522 -0.79242 -0.79048 -0.75838 -0.73301 -0.70991 -0.69908 -0.69037 -0.66335 -0.61819 -0.59869 -0.58002 -0.55050 -0.52841 -0.50241 -0.49767 -0.46313 -0.43617 -0.42982 -0.42596 -0.41076 -0.40782 -0.39344 -0.38890 -0.38837 -0.37065 -0.36686 -0.35430 -0.34934 -0.33939 -0.32234 -0.31555 -0.31473 -0.30819 -0.28102 -0.28008 -0.26206 -0.24869 -0.24014 -0.23941 -0.23595 -0.19323 -0.11811 -0.06650 -0.06224 -0.04727 -0.02853 -0.00298 0.00534 0.03754 0.04430 0.06075 0.07968 0.09658 0.10190 0.10704 0.12380 0.12584 0.13122 0.13681 0.13716 0.14490 0.15135 0.16654 0.17246 0.18859 0.20043 0.20942 0.21192 0.22358 0.22453 0.22803 0.24130 0.25273 0.25375 0.27065 0.27552 0.28457 0.28630 0.29872 0.30323 0.32562 0.33318 0.33808 0.34201 0.34631 0.34709 0.35118 0.35892 0.36422 0.36679 0.37217 0.37438 0.37550 0.38551 0.38845 0.40074 0.40116 0.40298 0.40506 0.42375 0.43136 0.44254 0.45671 0.45739 0.46614 0.47707 0.49220 0.49713 0.49754 0.51188 0.52448 0.53332 0.53757 0.54411 0.55577 0.58605 0.60109 0.61755 0.61937 0.62393 0.63628 0.64979 0.67934 0.68483 0.70933 0.71974 0.72622 0.80414 0.84009 0.85959 0.86074 0.89304 0.92180 0.94055 0.96067 0.96471 0.97677 0.97989 0.99527 1.00486 1.04267 1.04925 1.10190 1.12337 1.13641 1.15016 1.15905 1.19093 1.20443 1.25202 1.25596 1.25805 1.30433 1.32427 1.35131 1.44708 1.46282 5.87272 5.90399 5.96638 6.42058 8.87124 22.23672 22.43500 22.48522 22.54893 22.56146 22.57494 22.60505 22.61615 22.65617 22.68058 22.69692 22.74627 22.76069 22.77571 22.80707 217.78283 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 Br Cl 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 -0.048686 -0.024825 0.144120 0.292144 0.292217 0.606456 0.606379 -0.880320 -0.379178 -0.379268 -0.928683 -0.440728 -0.440708 -0.263278 -0.263194 -0.236223 -0.236235 0.250447 0.250540 0.297075 0.297014 0.271132 0.271127 0.234909 0.234908 0.236427 0.236430 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Cl C C C C C C C C C C C C C C C -0.048686 -0.024825 0.144120 0.292144 0.292217 0.606456 0.606379 -0.880320 -0.128730 -0.128729 -0.334593 -0.169596 -0.169581 -0.028369 -0.028287 0.000204 0.000194 0.00000 -3.44250140e-01 1.45682041e-04 6.54430427e-01 2.51044596e+02 -1.72247297e-03 2.91021965e+02 7.29868183e+00 5.62538525e-04 8.81926451e+01 -11.6609 -0.0012 0.0014 0.0019 5.6514 8.3363 41.3569 41.8535 80.4110 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.2882 41.8512 80.4110 107.8701 130.5074 154.3722 228.9356 236.5606 244.7535 336.9661 366.5869 370.0853 390.5633 404.6539 420.6181 472.5228 501.7331 503.1163 564.2374 579.2387 604.7967 607.8485 654.0259 661.8766 719.5209 753.8281 769.2915 782.9142 811.1753 825.8883 874.8927 897.9738 899.1743 936.8155 938.7168 968.3811 969.4236 995.5160 995.9071 1032.7757 1037.5605 1058.9935 1109.6324 1122.4275 1175.6697 1178.6180 1189.8329 1201.2109 1242.1797 1273.9371 1298.5638 1334.6857 1343.8801 1379.2185 1394.7666 1430.8046 1442.6084 1449.7098 1472.8661 1505.9899 1541.0802 1557.7101 1561.4697 1620.7199 1631.6141 3096.3073 3136.4101 3136.4451 3150.5273 3151.4363 3164.2077 3166.5484 3171.2852 3176.5746 3177.5846 8.8051 11.6314 7.3768 3.6515 4.8623 7.2650 12.8169 4.5426 6.1243 6.9309 2.7720 7.9410 3.7869 6.6901 5.4817 2.8258 5.2816 3.4200 5.3868 4.3437 7.0443 3.6667 5.9907 3.2318 5.9488 3.2440 1.3455 1.6473 2.3488 1.5385 1.6225 7.2417 4.3346 2.3560 4.0079 1.3596 1.3763 1.3373 1.3590 2.4299 2.0057 5.5047 2.4209 1.2304 1.3744 1.1221 1.1264 1.1610 1.3676 2.1894 1.9466 4.7786 4.9525 1.5448 5.5339 7.1881 2.7327 2.2846 1.7211 1.4739 6.4031 7.7217 7.4590 6.0887 5.9626 1.0584 1.0858 1.0857 1.0897 1.0892 1.0992 1.0953 1.1043 1.0994 1.0991 0.0088 0.0120 0.0281 0.0250 0.0488 0.1020 0.3958 0.1498 0.2162 0.4637 0.2195 0.6408 0.3403 0.6454 0.5714 0.3717 0.7834 0.5101 1.0104 0.8587 1.5181 0.7982 1.5098 0.8342 1.8145 1.0861 0.4692 0.5949 0.9106 0.6183 0.7317 3.4405 2.0649 1.2182 2.0809 0.7512 0.7621 0.7809 0.7942 1.5271 1.2722 3.6372 1.7562 0.9133 1.1193 0.9184 0.9395 0.9870 1.2433 2.0935 1.9339 5.0155 5.2699 1.7313 6.3428 8.6701 3.3508 2.8290 2.1998 1.9696 8.9597 11.0392 10.7151 9.4230 9.3523 5.9785 6.2932 6.2928 6.3728 6.3736 6.4844 6.4705 6.5433 6.5363 6.5384 0.5436 0.8387 2.1657 0.0074 0.2685 3.2106 0.2874 0.0556 2.2025 3.4601 0.5088 28.4514 13.3055 1.4145 0.0075 0.2039 81.1822 0.0134 18.4561 0.0912 6.9006 4.1208 10.9520 15.4148 6.4198 0.2416 0.1509 161.9565 5.9480 2.9402 0.0511 95.7843 0.6351 2.4250 1.1656 0.0256 2.4691 0.0008 0.5996 0.7476 8.5947 47.1599 0.0343 1.9596 4.4954 2.3540 0.8019 91.1066 0.1268 48.0487 17.7751 1.9300 2.2851 0.3066 0.0325 11.1871 13.4328 21.7031 37.4220 4.9325 8.6671 29.7446 1.7254 4.0627 2.7251 14.3594 0.6811 6.4011 12.1032 5.9120 7.6388 19.1479 0.3116 46.2469 0.2627 35 17 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 0.00 0.22 0.00 0.00 0.04 0.00 0.00 -0.14 0.00 0.05 -0.12 -0.01 -0.05 -0.12 0.01 0.05 -0.06 -0.02 -0.05 -0.06 0.02 0.00 -0.03 0.00 0.11 -0.15 -0.01 -0.11 -0.15 0.01 0.00 -0.17 0.00 0.12 -0.03 -0.06 -0.12 -0.03 0.06 0.17 -0.12 -0.04 -0.17 -0.12 0.05 0.17 -0.06 -0.07 -0.17 -0.06 0.07 0.10 -0.20 0.00 -0.10 -0.20 0.00 0.05 -0.25 -0.16 -0.05 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