Gaussian 09 GINC-KIMIK2028 CBGUSER 000252786 EM64L-G09RevD.01 15-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 301.50219999999985 0 1 AuxInfo=1/0/N:17,13,12,10,11,16,8,6,5,7,15,14,9,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24BrClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s5;s7;s6;s8;s4s11;s1s10s14;s2s12;s13s16;s10;s11;s12;s13;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23587.inp" -scrdir="/scratch/" chk=000252786.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 000252786 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 16 17 15 16 9 14 23 24 6 7 10 8 12 9 11 9 13 15 18 14 19 16 20 17 21 15 17 22 1.8954 1.7269 1.2021 1.3799 1.0065 1.0043 1.471 1.4328 1.3845 1.4328 1.3847 1.5208 1.3687 1.497 1.3823 1.4013 1.0911 1.435 1.0888 1.4082 1.0878 1.4098 1.0919 1.4117 1.3912 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 23 6 6 7 5 5 8 5 5 9 6 6 9 3 3 7 5 5 15 7 7 14 6 6 16 8 8 17 4 4 11 1 1 10 2 2 12 13 13 16 4 4 4 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 23 24 24 7 10 10 8 12 12 9 11 11 9 13 13 7 8 8 15 18 18 14 19 19 16 20 20 17 21 21 11 15 15 10 14 14 12 17 17 16 22 22 122.8638 120.4799 116.6473 108.5513 131.1561 120.2926 108.716 130.7672 120.5167 108.7996 122.4561 128.7443 109.4024 121.3525 129.2451 126.9719 128.4975 104.5306 117.8577 121.4878 120.6545 117.675 121.4417 120.8833 116.924 122.0788 120.9971 118.585 120.8981 120.517 120.5438 120.1382 119.3179 120.9451 116.6543 122.4007 117.8801 118.7018 123.4181 119.2036 120.0639 120.7325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 24 24 7 7 10 10 6 6 10 10 6 6 7 7 5 5 12 12 5 5 8 8 5 5 11 11 5 5 9 9 6 6 13 13 6 6 9 9 5 5 18 18 7 7 19 19 6 6 20 20 8 8 21 21 4 4 11 11 2 2 12 12 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 14 14 14 14 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 9 9 9 9 11 11 11 11 9 9 9 9 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 11 15 11 15 8 12 8 12 9 11 9 11 15 18 15 18 9 13 9 13 16 20 16 20 3 8 3 8 14 19 14 19 3 7 3 7 17 21 17 21 1 14 1 14 4 15 4 15 2 17 2 17 16 22 16 22 1 10 1 10 13 22 13 22 179.451 -0.6726 0.5772 -179.5464 0.0006 179.9954 -179.9759 0.019 0.0088 -179.9816 179.9882 -0.0021 179.9837 -0.0214 0.0096 -179.9955 -0.0099 179.9854 179.9947 -0.0101 -179.9874 0.0113 0.0069 -179.9943 179.9785 -0.0142 -0.0319 179.9753 -0.0039 179.9739 -179.9922 -0.0144 -179.978 0.0146 0.0273 -179.9801 0.0062 -179.9923 -179.9996 0.0018 -179.9855 -0.0114 0.0196 179.9937 179.8796 0.0023 -0.0984 -179.9757 -179.9993 -0.0004 0.0019 -179.9992 0.0003 -179.9996 179.9988 -0.001 0.1028 -179.8724 179.9806 0.0055 179.9956 -0.0045 -0.0032 179.9966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 144 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 24 24 24 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= 7140 NPrTT= 36140 LenC2= 6415 LenP2D= 21645. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 1.96D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00647 0.01207 0.01468 0.01603 0.01677 0.01730 0.01779 0.01820 0.01949 0.01953 0.01958 0.02001 0.02041 0.02090 0.02096 0.02097 0.02140 0.02184 0.02191 0.02201 0.02217 0.14148 0.16000 0.16000 0.16000 0.16003 0.16014 0.16156 0.17756 0.20142 0.22509 0.23349 0.23976 0.24379 0.24807 0.25000 0.25000 0.25000 0.25011 0.25040 0.27344 0.29027 0.30850 0.31967 0.34602 0.34684 0.34850 0.34907 0.34962 0.35073 0.36214 0.38543 0.39348 0.41480 0.43458 0.44530 0.45992 0.46432 0.46899 0.47025 0.47188 0.47924 0.48616 0.49755 0.50772 0.93717 RFO step: Lambda=-3.38453640D-06. 1 2 0.00086110 0.00000062 0.00000054 0.00000024 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 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 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 3.71693 3.43912 2.38593 2.61700 1.92335 1.92005 2.80074 2.69644 2.65445 2.70327 2.65632 2.85099 2.63486 2.83802 2.65152 2.66853 2.06764 2.70903 2.07154 2.67564 2.06721 2.67921 2.06870 2.70398 2.66821 2.06628 2.10352 2.10337 2.07629 1.89392 2.30511 2.08416 1.89313 2.29143 2.09862 1.90204 2.13433 2.24682 1.90315 2.12121 2.25883 2.22118 2.22947 1.83254 2.06539 2.12900 2.08879 2.08592 2.10125 2.09601 2.04652 2.13643 2.10023 2.07499 2.10275 2.10545 2.10486 2.13232 2.04600 2.06191 2.07071 2.15056 2.06165 2.06900 2.15253 2.07251 2.11379 2.09688 3.14010 -0.00185 0.00221 -3.13975 -0.00004 3.14157 3.14146 -0.00011 0.00000 -3.14159 -3.14152 0.00008 -3.14152 0.00000 -0.00003 3.14149 0.00007 -3.14154 -3.14154 0.00003 3.14155 -0.00004 -0.00002 3.14158 3.14130 0.00004 -0.00030 -3.14156 0.00001 3.14152 -3.14158 -0.00007 -3.14132 -0.00007 0.00028 3.14154 -0.00002 3.14158 3.14156 -0.00003 3.14145 -0.00011 -0.00008 3.14155 3.14111 -0.00014 -0.00040 3.14153 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14158 3.14158 0.00000 0.00057 -3.14105 -3.14137 0.00019 -3.14158 0.00000 0.00002 -3.14159 0.00000 0.00035 -0.00062 -0.00002 -0.00008 -0.00018 0.00007 0.00014 -0.00005 0.00020 0.00021 -0.00013 -0.00021 -0.00018 -0.00024 0.00010 -0.00012 0.00029 -0.00010 -0.00010 -0.00019 0.00031 0.00000 -0.00002 -0.00036 -0.00014 0.00018 -0.00007 -0.00011 -0.00005 0.00007 -0.00002 0.00000 0.00004 -0.00004 -0.00004 0.00004 0.00000 -0.00008 0.00006 0.00002 -0.00007 -0.00010 0.00017 0.00005 -0.00009 0.00004 -0.00003 -0.00018 0.00021 -0.00024 0.00006 0.00017 -0.00001 -0.00016 0.00017 0.00011 -0.00012 0.00001 0.00020 -0.00014 -0.00006 -0.00010 -0.00028 0.00039 -0.00017 0.00015 0.00002 0.00001 0.00002 -0.00002 -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 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00015 0.00095 0.00047 -0.00011 -0.00009 -0.00012 -0.00001 0.00010 -0.00004 -0.00003 0.00001 -0.00076 -0.00005 -0.00040 -0.00003 -0.00029 -0.00008 -0.00025 -0.00004 -0.00043 -0.00010 -0.00017 -0.00004 0.00015 -0.00017 -0.00008 -0.00042 0.00011 0.00031 -0.00012 0.00009 0.00003 -0.00005 0.00004 0.00001 -0.00002 0.00014 -0.00012 -0.00010 0.00014 -0.00004 -0.00001 -0.00028 0.00029 -0.00036 0.00023 0.00013 -0.00005 -0.00023 0.00028 -0.00044 0.00019 0.00025 -0.00007 -0.00013 0.00019 0.00009 0.00015 -0.00024 -0.00034 -0.00016 0.00049 -0.00027 -0.00042 0.00069 -0.00034 0.00031 0.00003 0.00020 0.00022 -0.00018 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00016 0.00092 -0.00071 0.00002 -0.00009 -0.00030 0.00027 0.00027 -0.00002 0.00058 0.00053 -0.00012 -0.00033 -0.00037 -0.00044 0.00042 -0.00031 0.00090 -0.00024 0.00001 -0.00051 0.00084 0.00002 -0.00014 -0.00068 -0.00036 0.00133 -0.00054 -0.00078 -0.00007 0.00025 -0.00018 0.00005 0.00003 -0.00008 -0.00017 0.00008 0.00010 -0.00031 0.00026 0.00006 -0.00024 -0.00027 0.00050 0.00044 -0.00063 0.00019 -0.00004 -0.00111 0.00115 -0.00078 0.00007 0.00072 0.00002 -0.00103 0.00101 0.00049 -0.00063 0.00014 0.00097 -0.00053 -0.00044 -0.00028 -0.00097 0.00125 -0.00067 0.00071 -0.00004 0.00059 0.00082 -0.00089 -0.00067 0.00004 -0.00013 0.00021 0.00004 0.00029 0.00016 0.00014 0.00001 -0.00020 -0.00012 -0.00001 0.00007 -0.00036 -0.00026 -0.00020 -0.00011 0.00025 0.00017 0.00005 -0.00002 0.00114 -0.00049 0.00128 -0.00035 -0.00004 0.00006 -0.00019 -0.00010 -0.00112 0.00051 -0.00123 0.00041 0.00008 0.00000 0.00020 0.00012 0.00007 0.00005 -0.00001 -0.00003 0.00028 0.00006 0.00018 -0.00003 -0.00003 0.00002 0.00005 0.00010 -0.00001 -0.00004 0.00007 0.00004 -0.00031 -0.00029 -0.00009 -0.00007 0.00000 0.00004 -0.00004 -0.00001 0.00031 0.00187 -0.00024 -0.00009 -0.00018 -0.00042 0.00026 0.00037 -0.00006 0.00054 0.00054 -0.00087 -0.00038 -0.00077 -0.00047 0.00013 -0.00039 0.00065 -0.00028 -0.00042 -0.00060 0.00067 -0.00002 0.00001 -0.00085 -0.00045 0.00091 -0.00044 -0.00047 -0.00019 0.00034 -0.00015 0.00000 0.00006 -0.00007 -0.00019 0.00022 -0.00002 -0.00041 0.00040 0.00002 -0.00025 -0.00055 0.00079 0.00008 -0.00041 0.00033 -0.00010 -0.00133 0.00143 -0.00122 0.00025 0.00097 -0.00004 -0.00116 0.00120 0.00058 -0.00048 -0.00010 0.00063 -0.00068 0.00005 -0.00055 -0.00139 0.00194 -0.00101 0.00102 -0.00001 0.00079 0.00104 -0.00108 -0.00083 0.00004 -0.00013 0.00021 0.00004 0.00028 0.00016 0.00014 0.00001 -0.00019 -0.00011 -0.00001 0.00008 -0.00035 -0.00025 -0.00020 -0.00010 0.00024 0.00016 0.00005 -0.00003 0.00111 -0.00048 0.00125 -0.00034 -0.00005 0.00006 -0.00020 -0.00009 -0.00110 0.00051 -0.00121 0.00040 0.00008 0.00000 0.00020 0.00012 0.00009 0.00005 0.00000 -0.00004 0.00031 0.00007 0.00020 -0.00003 -0.00002 0.00002 0.00005 0.00010 -0.00001 -0.00004 0.00007 0.00004 -0.00036 -0.00032 -0.00012 -0.00008 0.00000 0.00004 -0.00004 -0.00001 3.71724 3.44099 2.38569 2.61691 1.92317 1.91963 2.80100 2.69681 2.65439 2.70382 2.65686 2.85012 2.63447 2.83725 2.65105 2.66866 2.06725 2.70968 2.07126 2.67523 2.06660 2.67988 2.06868 2.70399 2.66736 2.06584 2.10444 2.10293 2.07582 1.89373 2.30545 2.08401 1.89314 2.29149 2.09855 1.90185 2.13454 2.24680 1.90274 2.12160 2.25885 2.22093 2.22893 1.83333 2.06548 2.12859 2.08912 2.08583 2.09992 2.09744 2.04530 2.13669 2.10120 2.07494 2.10159 2.10666 2.10544 2.13184 2.04591 2.06254 2.07003 2.15061 2.06110 2.06761 2.15447 2.07150 2.11482 2.09687 3.14089 -0.00081 0.00113 -3.14057 0.00000 3.14144 -3.14152 -0.00007 0.00028 -3.14143 -3.14138 0.00009 3.14147 -0.00011 -0.00004 3.14157 -0.00028 3.14139 3.14144 -0.00007 -3.14140 0.00012 0.00003 3.14155 -3.14077 -0.00044 0.00095 3.14128 -0.00004 3.14158 3.14140 -0.00016 3.14076 0.00044 -0.00092 -3.14124 0.00006 3.14158 -3.14143 0.00009 3.14154 -0.00006 -0.00007 3.14151 3.14142 -0.00006 -0.00020 3.14150 3.14157 0.00002 0.00005 -3.14150 -0.00002 3.14156 -3.14154 0.00004 0.00022 -3.14137 -3.14148 0.00012 -3.14158 0.00003 -0.00002 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000622 0.000121 0.004223 0.000861 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.312203e-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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 16 17 15 16 9 14 23 24 6 7 10 8 12 9 11 9 13 15 18 14 19 16 20 17 21 15 17 22 1.9669 1.8199 1.2626 1.3849 1.0178 1.016 1.4821 1.4269 1.4047 1.4305 1.4057 1.5087 1.3943 1.5018 1.4031 1.4121 1.0941 1.4336 1.0962 1.4159 1.0939 1.4178 1.0947 1.4309 1.412 1.0934 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001 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 14 14 23 6 6 7 5 5 8 5 5 9 6 6 9 3 3 7 5 5 15 7 7 14 6 6 16 8 8 17 4 4 11 1 1 10 2 2 12 13 13 16 4 4 4 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 23 24 24 7 10 10 8 12 12 9 11 11 9 13 13 7 8 8 15 18 18 14 19 19 16 20 20 17 21 21 11 15 15 10 14 14 12 17 17 16 22 22 120.5229 120.5142 118.9625 108.5134 132.073 119.4135 108.4686 131.2892 120.2422 108.9788 122.2879 128.7333 109.0426 121.5363 129.4212 127.2641 127.7394 104.9966 118.3384 121.9828 119.6788 119.5145 120.3929 120.0926 117.2568 122.4086 120.3346 118.888 120.4785 120.6335 120.5998 122.1727 117.2275 118.1386 118.6432 123.2182 118.124 118.5452 123.3308 118.7461 121.1113 120.1426 -DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 23 23 24 24 7 7 10 10 6 6 10 10 6 6 7 7 5 5 12 12 5 5 8 8 5 5 11 11 5 5 9 9 6 6 13 13 6 6 9 9 5 5 18 18 7 7 19 19 6 6 20 20 8 8 21 21 4 4 11 11 2 2 12 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 14 14 14 14 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 9 9 9 9 11 11 11 11 9 9 9 9 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 11 15 11 15 8 12 8 12 9 11 9 11 15 18 15 18 9 13 9 13 16 20 16 20 3 8 3 8 14 19 14 19 3 7 3 7 17 21 17 21 1 14 1 14 4 15 4 15 2 17 2 17 16 22 16 22 1 10 1 10 13 22 13 179.9146 -0.106 0.1263 -179.8942 -0.0024 179.9989 -180.0076 -0.0064 0.0 -179.9998 -179.9956 0.0047 180.004 0.0001 -0.0017 179.9944 0.0038 180.0031 180.0027 0.002 -180.0027 -0.0023 -0.0014 179.999 -180.0168 0.0023 -0.0171 180.002 0.0004 179.996 180.0007 -0.0037 180.0155 -0.0038 0.0163 -180.0029 -0.0011 179.9994 -180.0021 -0.0015 179.9919 -0.0063 -0.0043 179.9975 179.9726 -0.0079 -0.023 179.9965 180.0001 0.0 -0.0002 -180.0004 -0.0003 180.0006 -180.0008 0.0 0.0328 -179.9691 -179.9871 0.0111 -179.9993 -0.0002 0.0009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 301.50219999999985 AuxInfo=1/0/N:17,13,12,10,11,16,8,6,5,7,15,14,9,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24BrClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s5;s7;s6;s8;s4s11;s1s10s14;s2s12;s13s16;s10;s11;s12;s13;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.489482 0.000000 7.055616 6.875182 0.000000 2.996894 9.433042 5.493338 0.000000 4.154320 5.285145 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71558 -18.76723 -14.02766 -9.99492 -9.98035 -9.97535 -9.96676 -9.93564 -9.93100 -9.92690 -9.92639 -9.92568 -9.92510 -9.92320 -9.92196 -9.91791 -9.19671 -7.02194 -7.00881 -7.00792 -0.99247 -0.87692 -0.84363 -0.81889 -0.79561 -0.77166 -0.72550 -0.71143 -0.69344 -0.66174 -0.61175 -0.59646 -0.56125 -0.54358 -0.52811 -0.50044 -0.48908 -0.46427 -0.44471 -0.43365 -0.41917 -0.41408 -0.41138 -0.40469 -0.40316 -0.38401 -0.37387 -0.36432 -0.36333 -0.35180 -0.33366 -0.32603 -0.31970 -0.29801 -0.29356 -0.27994 -0.27655 -0.25203 -0.24000 -0.23177 -0.21421 -0.18738 -0.11615 -0.07462 -0.04471 -0.04341 -0.01102 0.01065 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-0.96938 -0.42508 -0.46035 -0.60580 -0.14740 0.90953 0.05495 0.07689 -0.18225 -0.05239 0.02318 -0.11193 0.11120 -0.23710 0.47200 0.01384 0.30902 -0.07636 0.06549 -0.30335 -0.45718 -0.24787 0.00006 0.00573 0.00823 -0.14088 0.00732 -0.02375 -0.02993 -0.05228 0.01517 0.00775 0.00307 -0.03390 -0.00313 0.01358 0.00583 -0.00125 -0.01016 0.00753 -0.01569 0.02099 -0.00147 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 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 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 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 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 1.21220 0.79569 1.17632 1.14387 1.35808 0.35827 0.32264 0.54794 0.01621 0.01486 0.02224 0.74382 1.22404 0.97443 1.00978 1.08830 0.92615 1.79421 1.79271 1.80200 0.22748 0.22759 0.22762 0.82067 0.80172 0.91133 0.75010 0.72378 0.95860 1.13244 0.85920 0.97543 0.83651 1.34589 1.10140 0.96001 0.38691 0.18303 0.33300 1.15900 0.83137 0.81373 0.75249 0.95842 1.00034 1.21104 0.17689 0.24381 0.55232 1.17425 0.81376 0.74877 0.42697 0.90819 0.92292 0.81229 -0.08281 -0.22210 0.22463 1.17434 0.81368 0.75737 0.43434 0.92211 0.93452 0.75768 -0.11811 -0.21504 0.21262 1.17432 0.81368 0.75065 0.46681 0.93211 0.91149 0.77867 -0.07026 -0.23579 0.22817 1.17428 0.81373 0.74929 0.45332 0.92911 0.90593 0.80155 -0.03789 -0.24082 0.23809 1.17453 0.81361 0.79167 0.30122 0.93426 0.88704 0.69242 0.43518 0.10504 0.16385 1.17431 0.81395 0.74945 0.53734 0.90844 0.96106 0.77424 0.07137 0.16021 0.21199 1.17426 0.81399 0.74417 0.59219 0.93057 0.93208 0.79048 0.21030 0.20859 0.23262 1.17428 0.81397 0.74536 0.54283 0.90279 0.95701 0.79345 0.00997 0.20696 0.22573 1.17436 0.81396 0.75441 0.57192 0.93236 0.95836 0.73345 0.05444 0.20834 0.21278 1.17438 0.81400 0.76668 0.27244 0.84594 0.93367 0.79553 -0.04877 -0.46659 0.16439 1.17435 0.81396 0.73158 0.74771 0.87933 0.82773 0.88227 0.21472 -0.01779 0.30136 1.17441 0.81389 0.75796 0.60844 0.88506 0.88037 0.81867 -0.01031 -0.02809 0.24985 1.17433 0.81408 0.75004 0.51436 0.95191 0.89705 0.78722 0.17471 -0.06275 0.23179 0.51406 0.22571 0.51331 0.20644 0.51451 0.21420 0.51358 0.20559 0.51318 0.22517 0.49149 0.18849 0.50015 0.18444 -2.9865 0.6383 0.0239 3.0541 -90.4697 -118.5293 -117.4665 2.0951 -0.1362 -0.0080 18.3521 -9.7075 -8.6447 2.0951 -0.1362 -0.0080 -90.1838 -75.1642 0.0982 -4.1644 -99.8002 0.7104 13.6307 -41.9123 0.0221 0.0653 -5344.2773 -2114.1799 -132.9038 52.3914 -4.1606 88.2649 0.0874 -0.6523 0.0671 -1287.1131 -1116.7444 -365.7289 -0.2769 -0.2262 29.1060 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.50219999999985 AuxInfo=1/0/N:17,13,12,10,11,16,8,6,5,7,15,14,9,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24BrClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s5;s7;s6;s8;s4s11;s1s10s14;s2s12;s13s16;s10;s11;s12;s13;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.631285 0.000000 7.183930 7.036399 0.000000 3.160074 9.627857 5.524030 0.000000 4.226653 5.412856 3.610317 4.247892 0.000000 5.550578 4.081757 3.611183 5.702337 1.482089 0.000000 4.742650 6.438175 2.485343 3.710619 1.426896 2.361275 0.000000 6.586267 4.594568 2.484097 6.090417 2.363517 1.430511 2.388334 0.000000 6.232065 6.077144 1.262582 5.061883 2.390054 2.388244 1.508678 1.501816 0.000000 2.912499 6.032692 4.875237 3.767499 1.404675 2.638125 2.444960 3.745916 3.717857 0.000000 4.264284 7.774549 3.146659 2.448279 2.470957 3.695852 1.394305 3.756900 2.617741 2.861899 0.000000 6.137780 2.783180 4.884683 6.849974 2.630946 1.405664 3.741603 2.459222 3.721131 3.350899 5.029587 0.000000 7.923916 4.105784 3.166763 7.478864 3.702166 2.472808 3.768816 1.403123 2.626872 5.038475 5.109335 2.872428 0.000000 2.935030 8.250484 4.562971 1.384857 2.863045 4.320230 2.443066 4.779324 3.891881 2.501083 1.433556 5.470010 6.179161 0.000000 1.966914 7.442020 5.225206 2.464860 2.418746 3.860443 2.775742 4.723202 4.268220 1.412125 2.445305 4.735481 6.099182 1.430887 0.000000 7.551452 1.819904 5.225234 8.096261 3.849848 2.409073 4.713251 2.774691 4.259443 4.736006 6.083117 1.415890 2.434996 6.711596 6.096259 0.000000 8.355938 2.785943 4.562805 8.397507 4.294851 2.836347 4.759808 2.429180 3.875480 5.450833 6.150152 2.489047 1.417778 7.040177 6.695732 1.411958 0.000000 2.986195 5.645484 5.795232 4.636669 2.190520 2.982289 3.452887 4.306827 4.580352 1.094148 3.955711 3.222257 5.454266 3.479634 2.172857 4.634739 5.593400 0.000000 5.133088 8.590028 2.969096 2.699152 3.461292 4.523665 2.166182 4.283941 2.902114 3.957993 1.096213 5.907747 5.525729 2.198328 3.448228 6.837331 6.712831 5.051887 0.000000 5.728817 2.902482 5.802531 6.949785 2.976002 2.195633 4.300849 3.467012 4.583437 3.224236 5.446092 1.093919 3.965956 5.611534 4.631799 2.183097 3.470077 2.743267 6.424786 0.000000 8.749879 4.974484 3.003431 7.970549 4.534865 3.464506 4.305008 2.173780 2.920106 5.919467 5.534261 3.967080 1.094710 6.747495 6.859455 3.434963 2.188645 6.434582 5.750422 5.060661 0.000000 9.438303 2.905039 5.325099 9.465845 5.387419 3.929398 5.800927 3.429965 4.802655 6.537639 7.182710 3.468867 2.192649 8.116131 7.789112 2.177096 1.093430 6.640977 7.685717 4.355527 2.540566 0.000000 2.667371 10.100329 6.495567 1.017792 4.842454 6.323536 4.533139 6.870824 5.952649 4.091461 3.373397 7.356522 8.271886 2.094146 2.684597 8.670039 9.097566 4.785688 3.713837 7.315064 8.833265 10.180951 0.000000 4.167786 10.258452 5.438393 1.016045 4.845884 6.235109 4.038233 6.411720 5.208599 4.589515 2.654822 7.476785 7.758019 2.092622 3.382786 8.644069 8.797777 5.530868 2.472313 7.688941 8.121954 9.836413 1.752075 0.000000 0.5512328 0.1597242 0.1238404 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= 186 186 186 186 186 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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= 7140 NPrTT= 36140 LenC2= 6392 LenP2D= 21492. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 1.99D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 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= 186 186 186 186 186 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1101.82172025372 -1101.75239777221 0.069322481503 -1101.93855756700 -0.186159794789 -1101.67150413198 0.267053435022 -1102.07601903352 -0.404514901540 -1102.08941632536 -0.013397291837 -1102.09808806446 -0.008671739103 -1102.09870376523 -0.000615700766 -1102.09871484866 -0.000011083428 -1102.09872463640 -0.000009787744 -1102.09872506593 -0.000000429531 -1102.09872517286 -0.000000106934 -1102.09872518375 -0.000000010887 -1102.09872518453 -0.000000000774 -1102.09872518467 -0.000000000141 -1102.09872518468 -0.000000000011 -1102.09872518468 0.000000000000 -1102.09872518 17 1.089738301735e+03 -4.856384967892e+03 1.527851276472e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=179030537. IVT= 132661 IEndB= 132661 NGot= 939524096 MDV= 764144155 LenX= 764144155 LenY= 764106465 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.17498771e+00 2.51130627e-01 9.41304784e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.012570748 0.024932948 0.000000180 0.030362957 0.032048200 0.000002642 -0.001725424 -0.089278925 0.000009303 -0.000547431 -0.008755894 0.000211468 0.006300332 -0.014669396 -0.000008402 -0.007516685 -0.012542115 0.000003966 0.022939224 0.006272360 0.000002114 -0.011230177 0.006490665 -0.000003079 -0.003704790 0.084745885 -0.000007832 -0.000658182 0.010694581 0.000026064 -0.016469783 0.004620619 0.000025783 0.000867708 0.004545441 -0.000000927 0.009251268 -0.007249977 0.000002490 -0.008325175 -0.011319808 -0.000175411 0.008533760 -0.007047465 0.000025499 -0.018216725 -0.009474915 0.000003992 0.006758030 -0.013555998 -0.000005144 -0.000505628 0.002504232 -0.000003124 -0.001908847 -0.004156367 -0.000000612 0.000264864 0.004213546 -0.000000992 0.000251135 -0.002113251 0.000002090 0.002952356 0.001067834 -0.000000080 -0.003166494 0.009594276 -0.000056842 -0.001935544 -0.011566477 -0.000053145 0.089278925 0.017084242 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1102.11315799813 -1102.11320268433 -0.000044686199 -1102.11317108425 0.000031600079 -1102.11324239326 -0.000071309004 -1102.11324558189 -0.000003188636 -1102.11324568475 -0.000000102857 -1102.11324575482 -0.000000070067 -1102.11324575619 -0.000000001372 -1102.11324575639 -0.000000000203 -1102.11324575643 -0.000000000037 -1102.11324575645 -0.000000000017 -1102.11324576 11 1.088853396024e+03 -4.823288294592e+03 1.511792725661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=179030537. IVT= 132661 IEndB= 132661 NGot= 939524096 MDV= 764144155 LenX= 764144155 LenY= 764106465 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= 18721 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.28117 -0.00131 1.38860 0.67801 -0.00019 0.69887 0.09817 -0.00004 0.19429 0.38028 -0.57827 -0.23571 0.09670 0.50400 0.31429 0.18004 -0.77990 -0.47868 0.70597 -0.00002 -0.40297 0.02056 -0.12810 -0.00023 0.11698 0.00004 0.28053 0.01940 -0.00022 0.03791 0.38215 0.00004 -0.04445 -0.37228 0.03882 -0.00075 -0.26873 0.07324 -0.00107 0.24002 0.15201 0.00170 0.10473 0.03621 0.08451 0.38998 0.00026 0.06417 0.00054 -0.28006 0.00156 0.49152 -0.00457 0.53273 0.19451 0.00158 -0.00557 -0.00165 0.43555 0.08851 0.00257 0.36421 0.15777 0.27063 -0.20559 0.02283 0.27756 0.20569 0.00010 0.32820 -1.36820 0.00400 -0.07719 -0.14801 1.30683 -1.78964 0.33941 0.41728 0.42946 0.63826 -1.02610 -0.30441 -0.35421 -0.51531 -0.01120 0.51545 0.76154 0.07739 -0.18561 -0.03845 0.08864 -0.13666 -0.14566 -0.20438 0.53793 -0.07236 0.33154 -0.04084 0.10928 -0.08744 0.61084 0.21781 0.00001 -0.00587 0.00813 -0.05148 -0.00430 -0.02509 -0.02827 -0.05264 0.01223 0.00644 0.00724 -0.02555 -0.00060 0.01576 0.01065 0.00058 -0.00838 0.00634 -0.00937 0.01799 -0.00143 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 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 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 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 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 1.21428 0.78809 1.19217 1.10838 1.35790 0.39065 0.32185 0.55682 0.01755 0.01458 0.02274 0.74384 1.22401 0.97471 1.01013 1.08966 0.92880 1.79320 1.79208 1.80219 0.22797 0.22806 0.22787 0.80274 0.78837 0.91055 0.77235 0.75513 0.97448 1.13255 0.85911 0.97975 0.86233 1.34673 1.05979 0.95216 0.40535 0.20972 0.34661 1.15902 0.83138 0.81237 0.76182 0.95232 0.99307 1.21171 0.18152 0.23979 0.54881 1.17427 0.81378 0.74800 0.44650 0.90066 0.91963 0.80913 -0.09024 -0.21510 0.22588 1.17436 0.81371 0.75569 0.45511 0.91321 0.92910 0.75869 -0.11376 -0.21008 0.21564 1.17433 0.81372 0.75007 0.47245 0.92450 0.91042 0.78228 -0.07445 -0.24690 0.22995 1.17430 0.81376 0.74855 0.46967 0.92192 0.90297 0.79846 -0.03956 -0.24940 0.23808 1.17460 0.81365 0.78927 0.34531 0.92575 0.86988 0.68042 0.44263 0.09043 0.17936 1.17434 0.81397 0.75041 0.54917 0.89810 0.95742 0.77010 0.06038 0.16356 0.21727 1.17429 0.81400 0.74416 0.59899 0.91965 0.92959 0.78646 0.21347 0.20657 0.23452 1.17432 0.81400 0.74638 0.55571 0.89420 0.95356 0.78643 0.00592 0.20612 0.22843 1.17439 0.81398 0.75494 0.57845 0.92102 0.95578 0.73069 0.05730 0.20750 0.21432 1.17440 0.81404 0.76604 0.29191 0.84869 0.92410 0.79323 -0.05213 -0.44157 0.17077 1.17446 0.81397 0.73419 0.74921 0.86307 0.80228 0.87106 0.22023 -0.01787 0.29409 1.17454 0.81391 0.75492 0.64406 0.85805 0.85159 0.80791 -0.02648 -0.02940 0.24975 1.17437 0.81410 0.75159 0.52853 0.95121 0.88718 0.77973 0.16929 -0.05970 0.23552 0.51184 0.22619 0.51011 0.21210 0.51098 0.21807 0.51133 0.20585 0.51055 0.22717 0.48668 0.18695 0.49292 0.18687 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 Br Cl O N C C C C C C C C C C C C C H H H H H H H 0.015004 -0.046153 -0.154111 -0.691821 0.267492 0.308312 0.263630 0.221236 -0.311309 -0.354715 -0.621700 -0.365065 -0.408364 0.710521 -0.504674 -0.098853 -0.231816 0.261964 0.277789 0.270947 0.282822 0.262283 0.326372 0.320208 0.00000 -1.26604985e+00 2.17764527e-01 1.76744987e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2180 0.5535 0.0045 3.2652 -91.1679 -119.8747 -118.2335 1.8671 -0.0260 -0.0024 18.5908 -10.1160 -8.4748 1.8671 -0.0260 -0.0024 -100.2648 -78.5194 -0.0242 -7.0623 -110.8397 0.1306 12.5862 -44.0679 -0.0076 0.0168 -5534.5300 -2207.9493 -134.4730 47.0987 -0.6141 81.7420 -0.0585 0.0902 -0.0797 -1334.0132 -1153.2158 -383.0060 -0.1054 0.0039 28.0506 0 -1102.1132458 8.774E-9 2.402E-4 13.8218275,-7.5210158,-6.3008117,1.3881525,-0.0193316,-0.0017736 C01 [X(C13H7Br1Cl1N1O1)] -1.2660498 0.2177645 0.0017674 @ -0.000069887 -0.000059251 -0.000002988 0.000278554 0.000216625 -0.000000085 0.000032525 0.000621430 -0.000015196 0.000001113 0.000171875 0.000061023 0.000031447 0.000246019 0.000000165 -0.000131954 -0.000071945 0.000000470 -0.000223102 -0.000363782 -0.000012368 0.000270741 -0.000485916 -0.000013755 -0.000002911 -0.000255222 0.000041793 0.000063038 -0.000032228 0.000004072 0.000148268 -0.000197090 0.000000719 0.000267833 0.000707139 0.000001602 -0.000315627 -0.000046894 -0.000001224 -0.000117036 0.000077629 -0.000026533 -0.000071458 0.000118532 0.000000765 -0.000659197 -0.000955995 -0.000000176 0.000566142 0.000544675 0.000000168 0.000022548 -0.000133487 0.000000046 0.000205456 0.000033567 -0.000001819 -0.000001448 -0.000200670 0.000000226 -0.000156137 -0.000040081 -0.000000411 -0.000123445 0.000090799 0.000000413 -0.000057065 -0.000157816 -0.000017777 0.000041604 0.000172085 -0.000019130 301.50219999999985 AuxInfo=1/0/N:17,13,12,10,11,16,8,6,5,7,15,14,9,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24BrClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s5;s7;s6;s8;s4s11;s1s10s14;s2s12;s13s16;s10;s11;s12;s13;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000252786 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C13H7BrClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 301.50219999999985 0 1 AuxInfo=1/0/N:17,13,12,10,11,16,8,6,5,7,15,14,9,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24BrClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s5;s7;s6;s8;s4s11;s1s10s14;s2s12;s13s16;s10;s11;s12;s13;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23969.inp" -scrdir="/scratch/" chk=000252786-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 000252786 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000979 0.000255 0.005334 0.001594 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.482051e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1120.5289409552 193 443 193 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 24 24 24 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 0 301.50219999999985 AuxInfo=1/0/N:17,13,12,10,11,16,8,6,5,7,15,14,9,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24BrClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s5;s7;s6;s8;s4s11;s1s10s14;s2s12;s13s16;s10;s11;s12;s13;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.631285 0.000000 7.183930 7.036398 0.000000 3.160074 9.627857 5.524029 0.000000 4.226653 5.412856 3.610317 4.247892 0.000000 5.550578 4.081757 3.611183 5.702337 1.482089 0.000000 4.742650 6.438175 2.485343 3.710619 1.426896 2.361275 0.000000 6.586267 4.594568 2.484097 6.090418 2.363517 1.430511 2.388335 0.000000 6.232065 6.077143 1.262582 5.061883 2.390054 2.388243 1.508678 1.501816 0.000000 2.912500 6.032692 4.875236 3.767498 1.404674 2.638124 2.444959 3.745916 3.717856 0.000000 4.264285 7.774549 3.146658 2.448279 2.470957 3.695852 1.394305 3.756900 2.617741 2.861899 0.000000 6.137781 2.783180 4.884683 6.849974 2.630946 1.405664 3.741604 2.459222 3.721130 3.350899 5.029587 0.000000 7.923917 4.105785 3.166763 7.478865 3.702166 2.472809 3.768816 1.403123 2.626872 5.038475 5.109335 2.872428 0.000000 2.935031 8.250483 4.562971 1.384857 2.863044 4.320229 2.443066 4.779324 3.891880 2.501082 1.433555 5.470010 6.179161 0.000000 1.966915 7.442019 5.225205 2.464861 2.418745 3.860443 2.775742 4.723202 4.268220 1.412125 2.445305 4.735481 6.099182 1.430887 0.000000 7.551453 1.819904 5.225233 8.096261 3.849848 2.409074 4.713251 2.774690 4.259442 4.736006 6.083117 1.415890 2.434996 6.711595 6.096258 0.000000 8.355939 2.785943 4.562805 8.397507 4.294851 2.836348 4.759809 2.429180 3.875479 5.450833 6.150152 2.489047 1.417778 7.040177 6.695731 1.411958 0.000000 2.986195 5.645484 5.795231 4.636668 2.190519 2.982289 3.452887 4.306827 4.580351 1.094148 3.955710 3.222257 5.454266 3.479634 2.172856 4.634739 5.593400 0.000000 5.133089 8.590028 2.969096 2.699153 3.461292 4.523665 2.166183 4.283942 2.902115 3.957993 1.096214 5.907748 5.525730 2.198329 3.448229 6.837331 6.712832 5.051887 0.000000 5.728817 2.902481 5.802531 6.949785 2.976002 2.195632 4.300849 3.467012 4.583437 3.224236 5.446092 1.093919 3.965957 5.611534 4.631798 2.183097 3.470077 2.743267 6.424786 0.000000 8.749880 4.974485 3.003431 7.970550 4.534866 3.464507 4.305008 2.173780 2.920106 5.919467 5.534261 3.967080 1.094710 6.747495 6.859455 3.434963 2.188645 6.434582 5.750422 5.060661 0.000000 9.438304 2.905039 5.325099 9.465845 5.387420 3.929398 5.800927 3.429964 4.802655 6.537639 7.182710 3.468866 2.192649 8.116131 7.789112 2.177095 1.093430 6.640976 7.685717 4.355527 2.540567 0.000000 2.667371 10.100329 6.495567 1.017792 4.842455 6.323536 4.533139 6.870825 5.952649 4.091462 3.373397 7.356523 8.271887 2.094147 2.684598 8.670040 9.097566 4.785688 3.713838 7.315064 8.833265 10.180951 0.000000 4.167786 10.258451 5.438392 1.016045 4.845883 6.235108 4.038233 6.411720 5.208598 4.589514 2.654822 7.476785 7.758019 2.092622 3.382787 8.644068 8.797777 5.530868 2.472312 7.688941 8.121954 9.836413 1.752076 0.000000 C13H7BrClNO 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 0 301.50219999999985 AuxInfo=1/0/N:17,13,12,10,11,16,8,6,5,7,15,14,9,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24BrClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s5;s7;s6;s8;s4s11;s1s10s14;s2s12;s13s16;s10;s11;s12;s13;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.5512328 0.1597242 0.1238404 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= 7140 NPrTT= 36140 LenC2= 6392 LenP2D= 21492. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 1.99D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 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= 186 186 186 186 186 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1101.85565171662 -1101.22416739645 0.631484320169 -1101.78368901428 -0.559521617830 -1102.09193907362 -0.308250059332 -1102.09231591660 -0.000376842982 -1102.08888206080 0.003433855799 -1102.11267482064 -0.023792759836 -1102.11322553695 -0.000550716318 -1102.11323988131 -0.000014344360 -1102.11325412457 -0.000014243259 -1102.11325502831 -0.000000903733 -1102.11325549067 -0.000000462367 -1102.11325551597 -0.000000025299 -1102.11325551789 -0.000000001914 -1102.11325551852 -0.000000000631 -1102.11325551852 0.000000000001 -1102.11325551850 0.000000000018 -1102.11325552 17 1.088853627431e+03 -4.823289045256e+03 1.511793221351e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=179030849. IVT= 132973 IEndB= 132973 NGot= 939524096 MDV= 764143843 LenX= 764143843 LenY= 764106153 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523659 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=178905369. 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 73 vectors produced by pass 0 Test12= 1.08D-14 1.33D-09 XBig12= 1.10D+03 2.24D+01. AX will form 73 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.08D-14 1.33D-09 XBig12= 2.00D+02 2.26D+00. 72 vectors produced by pass 2 Test12= 1.08D-14 1.33D-09 XBig12= 1.62D+00 1.40D-01. 72 vectors produced by pass 3 Test12= 1.08D-14 1.33D-09 XBig12= 2.01D-03 4.26D-03. 69 vectors produced by pass 4 Test12= 1.08D-14 1.33D-09 XBig12= 6.93D-07 8.11D-05. 18 vectors produced by pass 5 Test12= 1.08D-14 1.33D-09 XBig12= 1.03D-10 2.52D-06. 2 vectors produced by pass 6 Test12= 1.08D-14 1.33D-09 XBig12= 2.57D-14 3.45D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 378 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.122 -13.383 212.237 0.007 0.009 62.030 643.368 -37.983 505.802 -0.016 0.015 91.545 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1455S 2018-02-15T17:56:43.000+01:00 -100.71420 -18.76841 -14.03484 -9.99967 -9.98799 -9.98540 -9.97791 -9.94421 -9.93862 -9.93464 -9.93395 -9.93366 -9.93332 -9.93188 -9.93023 -9.92696 -9.19324 -7.01896 -7.00542 -7.00480 -0.95866 -0.87464 -0.83360 -0.81064 -0.78683 -0.76518 -0.72706 -0.71085 -0.69341 -0.66471 -0.61381 -0.59834 -0.56309 -0.54473 -0.52971 -0.50268 -0.48843 -0.46352 -0.44337 -0.43621 -0.41780 -0.41482 -0.41049 -0.40083 -0.40035 -0.37989 -0.36999 -0.36514 -0.35177 -0.35048 -0.33372 -0.32781 -0.31495 -0.29576 -0.29172 -0.27911 -0.27722 -0.25336 -0.24172 -0.23606 -0.21570 -0.19258 -0.12660 -0.07990 -0.06373 -0.05240 -0.02368 -0.01837 0.00094 0.01892 0.04285 0.04351 0.05912 0.08475 0.09389 0.09901 0.11177 0.11236 0.12144 0.12753 0.14154 0.15664 0.15835 0.17960 0.18061 0.19756 0.20954 0.23036 0.23736 0.24378 0.25268 0.26382 0.26922 0.27353 0.28427 0.28628 0.29857 0.30311 0.31044 0.31358 0.32949 0.33423 0.34069 0.34725 0.35174 0.35993 0.36406 0.36764 0.37150 0.37294 0.38336 0.38881 0.38915 0.40010 0.41059 0.42517 0.42917 0.43181 0.43713 0.45221 0.45302 0.46298 0.47530 0.47559 0.50370 0.50902 0.51176 0.52999 0.53629 0.53840 0.54546 0.58849 0.60010 0.61677 0.62765 0.63931 0.65107 0.67782 0.68215 0.71717 0.73489 0.77500 0.77541 0.78321 0.78599 0.80835 0.82238 0.84739 0.86786 0.89761 0.91434 0.93858 0.94785 0.97131 0.99035 1.01555 1.02179 1.02661 1.06852 1.11517 1.12330 1.14878 1.15923 1.17344 1.20845 1.22512 1.27627 1.33285 1.35987 1.41176 1.42985 1.70032 5.86413 5.89825 5.89970 7.88301 8.81510 22.21731 22.41336 22.47337 22.55917 22.57314 22.60090 22.60506 22.67236 22.68752 22.70921 22.71983 22.76966 22.80040 31.47778 41.54484 217.71603 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 Br Cl O N C C C C C C C C C C C C C H H H H H H H 0.014912 -0.046093 -0.154127 -0.691782 0.267304 0.308251 0.263704 0.221514 -0.311342 -0.354577 -0.621707 -0.365003 -0.408538 0.710363 -0.504415 -0.098922 -0.231908 0.261963 0.277772 0.270945 0.282815 0.262289 0.326381 0.320199 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 O N C C C C C C C C C C C C C 0.014912 -0.046093 -0.154127 -0.045202 0.267304 0.308251 0.263704 0.221514 -0.311342 -0.092614 -0.343934 -0.094058 -0.125723 0.710363 -0.504415 -0.098922 0.030381 0.00000 -1.28325262e+00 -5.15288994e-02 -1.76593938e-03 3.29121706e+02 -1.33825241e+01 2.12236672e+02 6.93877886e-03 8.58062568e-03 6.20300833e+01 -2.2051 -0.0022 -0.0017 -0.0012 4.2753 4.3863 56.1541 70.0061 85.5474 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 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 56.1503 69.9997 85.5451 99.7572 177.9177 195.5936 210.2554 222.3364 249.6067 251.6329 278.1195 321.3061 350.2960 419.6128 424.1901 427.3462 440.4796 469.2207 469.8138 527.7384 574.8128 590.9578 599.2995 624.0729 668.1473 706.3662 725.6892 760.5022 763.3455 800.4932 847.8532 857.1291 884.1660 895.6842 914.1380 971.1021 973.4270 1012.8801 1046.8685 1058.2474 1088.3806 1120.9155 1185.8383 1206.7491 1249.4523 1263.4606 1305.2477 1361.6834 1388.3999 1405.6347 1444.0118 1466.7343 1489.3401 1576.7868 1584.9031 1599.6024 1621.7917 1632.0247 1644.6505 3136.6253 3152.1247 3155.7107 3161.1809 3176.9329 3544.0142 3690.0765 7.2644 6.3477 20.0421 8.8026 5.3186 10.0159 5.2924 20.6308 5.6625 6.3538 11.1782 6.4908 4.9511 5.8618 1.2702 2.1960 2.9153 4.1974 1.2495 7.7193 6.2677 7.5013 7.0893 4.7675 7.9268 5.1665 6.7307 3.1965 6.6912 2.0613 1.8109 7.8559 1.4109 1.6442 1.9102 1.4389 3.7543 3.0021 1.6683 2.5716 2.5182 2.1104 2.4955 2.7643 1.2761 1.3355 4.3413 8.0829 3.4201 4.0459 2.8642 7.7408 4.9692 8.6467 7.8461 8.7423 2.8996 2.8061 2.7731 1.0922 1.0901 1.0928 1.0929 1.0962 1.0458 1.1034 0.0135 0.0183 0.0864 0.0516 0.0992 0.2258 0.1378 0.6009 0.2079 0.2370 0.5094 0.3948 0.3580 0.6081 0.1347 0.2363 0.3333 0.5445 0.1625 1.2667 1.2201 1.5435 1.5002 1.0940 2.0849 1.5188 2.0884 1.0893 2.2972 0.7782 0.7670 3.4005 0.6499 0.7772 0.9405 0.7995 2.0959 1.8146 1.0773 1.6968 1.7575 1.5623 2.0676 2.3717 1.1737 1.2561 4.3577 8.8302 3.8844 4.7099 3.5188 9.8115 6.4942 12.6661 11.6120 13.1796 4.4934 4.4036 4.4195 6.3313 6.3817 6.4116 6.4349 6.5188 7.7395 8.8526 1.4090 0.4030 0.0376 5.0030 0.0504 2.2395 0.8374 0.5525 7.5447 0.6525 0.1495 1.5457 3.9344 18.4913 95.4822 5.1579 0.2351 7.2531 204.0666 1.9687 3.8976 7.6047 12.7059 5.7592 11.6632 13.9520 4.8049 0.1060 16.1935 42.7901 3.3326 74.4331 25.0785 0.2260 40.9006 2.9403 105.0129 21.3573 13.7325 54.4292 17.2876 35.6412 26.1498 11.8635 10.2882 7.1053 28.5055 16.7914 44.2646 15.0427 32.8569 179.6110 153.1203 22.1920 213.0721 236.1102 143.7168 107.5403 206.8151 7.2826 2.2835 0.9041 1.1742 1.8418 144.7618 38.6993 35 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.10 0.00 0.00 -0.19 0.00 0.00 0.12 0.00 0.00 -0.41 0.00 0.00 0.05 0.00 0.00 0.09 0.00 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 0.09 0.00 0.00 0.06 0.00 0.00 -0.17 0.00 0.00 0.02 0.00 0.00 0.18 0.00 0.00 -0.22 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.11 0.00 0.00 0.16 0.00 0.00 -0.24 0.00 0.00 -0.05 0.00 0.00 0.23 0.00 0.00 0.10 0.00 0.00 -0.43 0.00 0.00 -0.52 0.00 0.00 0.09 0.00 0.00 0.07 0.00 0.00 0.13 0.00 0.00 0.11 0.00 0.00 -0.28 0.00 0.00 -0.22 0.00 0.00 -0.16 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.28 0.00 0.00 -0.07 0.00 0.00 -0.23 0.00 0.00 0.18 0.00 0.00 -0.04 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 0.20 0.00 0.00 -0.34 0.00 0.00 0.03 0.00 0.00 -0.37 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