Gaussian 09 GINC-KIMIK2022 CBGUSER 000278033 EM64L-G09RevD.01 25-Mar-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 359.95989999999983 0 1 AuxInfo=1/0/N:17,18,13,14,16,7,9,12,15,6,10,8,11,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26BrBrO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s7;s5s8;s3s4s9;s1s6;s7;s9;s2s10;s12s15;s13;s14s17;s4;s13;s14;s16;s17;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9997.inp" -scrdir="/scratch/" chk=000278033.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 000278033 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 79 79 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 12 13 13 14 14 15 16 17 17 18 12 15 11 8 11 19 10 25 26 7 8 12 9 13 10 11 14 15 16 17 20 18 21 16 22 18 23 24 1.9125 1.8976 1.2167 1.4092 1.4247 1.0266 1.4163 1.0151 1.0156 1.4706 1.4185 1.4152 1.4132 1.4094 1.4389 1.4746 1.4075 1.3956 1.3877 1.3928 1.0904 1.39 1.0948 1.4007 1.0947 1.4033 1.0912 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 10 10 25 7 7 8 6 6 9 4 4 6 7 7 11 5 5 8 3 3 4 1 1 6 7 7 17 9 9 18 2 2 10 12 12 15 13 13 18 14 14 17 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 18 18 18 11 19 19 25 26 26 8 12 12 9 13 13 6 10 10 11 14 14 8 15 15 4 9 9 6 16 16 17 20 20 18 21 21 10 16 16 15 22 22 18 23 23 17 24 24 123.0228 118.7083 117.1108 114.5357 116.5161 110.2808 117.6572 125.2168 117.1191 118.9375 123.2695 117.689 119.9892 119.5067 120.4872 121.2271 120.9945 117.6782 120.6758 121.2476 117.8831 117.0777 127.3185 115.5029 122.1674 115.521 122.054 120.6942 120.7206 118.546 119.9799 118.9451 121.0697 117.6411 120.4752 121.8666 119.0075 121.3029 119.6893 120.7843 119.6366 119.5778 119.3586 120.458 120.1697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 19 19 8 8 19 19 25 25 26 26 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 9 9 4 4 6 6 7 7 14 14 7 7 11 11 5 5 8 8 1 1 6 6 7 7 20 20 9 9 21 21 2 2 10 10 13 13 23 23 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 8 8 8 8 11 11 11 11 10 10 10 10 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 6 10 6 10 3 9 3 9 8 15 8 15 9 13 9 13 4 10 4 10 1 16 1 16 11 14 11 14 17 20 17 20 5 15 5 15 3 4 3 4 18 21 18 21 2 16 2 16 15 22 15 22 18 23 18 23 17 24 17 24 12 22 12 22 14 24 14 24 1.4068 -177.1074 168.74 -9.7743 170.017 -13.3649 2.4952 179.1132 -48.6415 136.5205 -179.4529 5.7092 -20.1441 156.0573 158.8638 -24.9348 15.5989 -165.9016 -163.4905 15.009 -16.1218 169.9721 162.8909 -11.0152 8.0883 -175.6379 -168.3252 7.9486 176.6859 -5.6233 -7.0683 170.6225 -5.6817 169.3258 175.8116 -9.1809 -175.5091 8.2779 8.0976 -168.1154 -3.3789 177.4467 173.0233 -6.1512 -4.7588 173.7412 -179.7363 -1.2363 -173.2255 6.5766 1.0597 -179.1382 1.6564 -178.7438 -176.0838 3.5161 -2.2519 179.0897 176.9046 -1.7538 -176.2478 3.9469 5.2941 -174.5112 3.1264 -178.2113 -176.4737 2.1887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 156 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 26 26 26 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= 7503 NPrTT= 38047 LenC2= 7005 LenP2D= 23775. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 198 RedAO= T EigKep= 3.21D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00590 0.01408 0.01457 0.01565 0.01642 0.01654 0.01719 0.01764 0.01774 0.01876 0.01978 0.02047 0.02061 0.02074 0.02106 0.02121 0.02131 0.02152 0.02160 0.02176 0.02242 0.02823 0.04199 0.15571 0.15716 0.15975 0.15988 0.15997 0.16002 0.16023 0.16111 0.17797 0.18273 0.21987 0.22603 0.23017 0.23622 0.24193 0.24533 0.24690 0.24934 0.24943 0.25460 0.26108 0.29453 0.31814 0.34269 0.34285 0.34605 0.34696 0.34888 0.35123 0.37397 0.37822 0.39023 0.40590 0.41244 0.41534 0.42180 0.43307 0.43781 0.44141 0.44608 0.44971 0.45090 0.45778 0.46081 0.46679 0.47801 0.54146 0.60902 0.84018 RFO step: Lambda=-1.10193420D-07. 1 2 0.00134530 0.00000099 0.00000092 0.00000037 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 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 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 3.73404 3.70538 2.39892 2.64927 2.64657 1.93924 2.65551 1.92986 1.92866 2.80799 2.71655 2.71009 2.71865 2.69703 2.71051 2.79856 2.67866 2.66290 2.65887 2.65830 2.05734 2.65132 2.06896 2.66008 2.06252 2.67715 2.07035 2.06890 2.20058 2.05016 2.01492 2.07185 2.04269 2.01032 2.03465 2.24539 2.00312 2.08492 2.16556 2.03162 2.10129 2.02232 2.15951 2.13044 2.12000 2.03255 2.08171 2.15896 2.04130 2.10070 2.18898 1.99327 2.18508 1.95690 2.13828 2.12355 2.09700 2.06247 2.10601 2.04768 2.12942 2.08877 2.07296 2.12137 2.09064 2.09824 2.09420 2.11074 2.07785 2.09459 2.07264 2.10587 2.10448 -0.02075 3.13267 2.91083 -0.21893 3.03719 -0.12669 0.10190 -3.06198 -0.79973 2.39638 2.94391 -0.14316 -0.18168 2.90796 2.95233 -0.24122 0.17741 -2.97699 -2.95766 0.17113 -0.16200 3.06829 2.97212 -0.08077 0.03612 -3.12724 -3.05743 0.06240 -3.13953 -0.01795 -0.04845 3.07313 -0.10459 2.98612 3.04928 -0.14320 -3.05056 0.11463 0.11177 -3.00622 -0.02981 3.12414 3.09118 -0.03805 -0.02056 3.10659 -3.10880 0.01835 -3.09481 0.06202 -0.03144 3.12540 0.00171 3.13851 -3.12025 0.01655 -0.01929 -3.14013 3.10936 -0.01149 -3.09076 0.03563 0.06515 -3.09165 0.03337 -3.12896 -3.10338 0.01748 -0.00001 0.00000 0.00004 -0.00002 -0.00001 0.00003 0.00008 0.00000 0.00001 -0.00003 -0.00001 -0.00002 -0.00004 -0.00002 0.00005 -0.00004 -0.00003 -0.00010 -0.00003 -0.00004 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00004 -0.00002 -0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00003 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00003 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00009 0.00003 -0.00004 -0.00005 0.00004 -0.00001 0.00008 0.00009 0.00006 0.00007 0.00005 0.00007 0.00006 0.00003 0.00000 0.00011 0.00004 0.00004 0.00005 0.00006 0.00000 0.00005 0.00000 0.00002 0.00002 0.00003 0.00001 0.00002 0.00013 -0.00005 -0.00005 -0.00010 -0.00011 -0.00013 -0.00002 0.00004 -0.00002 0.00000 0.00005 -0.00003 0.00004 -0.00008 0.00004 0.00011 0.00002 -0.00012 -0.00002 -0.00004 0.00006 0.00011 0.00003 -0.00014 0.00019 -0.00013 -0.00004 0.00004 0.00000 -0.00004 0.00003 -0.00002 -0.00001 0.00009 0.00003 -0.00012 0.00012 -0.00005 -0.00007 0.00001 -0.00003 0.00003 -0.00004 0.00002 0.00002 -0.00032 -0.00026 -0.00015 -0.00008 0.00050 0.00058 0.00033 0.00041 -0.00028 -0.00027 0.00036 0.00036 0.00061 0.00090 0.00055 0.00083 -0.00029 -0.00036 -0.00024 -0.00031 0.00080 0.00050 0.00073 0.00043 -0.00036 -0.00011 -0.00063 -0.00038 0.00004 0.00010 0.00032 0.00038 -0.00011 -0.00012 -0.00004 -0.00005 -0.00014 -0.00022 -0.00038 -0.00046 0.00018 0.00012 0.00042 0.00036 0.00005 0.00030 0.00006 0.00031 -0.00049 -0.00037 -0.00021 -0.00009 -0.00005 -0.00001 -0.00011 -0.00007 0.00011 -0.00003 0.00017 0.00003 0.00006 -0.00006 -0.00019 -0.00031 -0.00017 -0.00003 -0.00021 -0.00007 0.00001 0.00002 0.00006 -0.00007 -0.00009 0.00008 0.00016 -0.00001 0.00002 0.00004 0.00006 0.00005 -0.00003 0.00000 0.00007 -0.00015 -0.00007 -0.00024 -0.00005 -0.00009 -0.00004 -0.00008 0.00001 -0.00006 -0.00004 -0.00010 -0.00002 -0.00003 -0.00002 0.00002 -0.00002 -0.00028 -0.00029 -0.00024 -0.00001 0.00010 -0.00009 0.00006 0.00003 -0.00011 0.00003 -0.00007 0.00004 -0.00004 0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00011 0.00000 0.00011 0.00013 -0.00015 0.00008 0.00008 -0.00008 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00007 0.00009 -0.00004 -0.00001 0.00005 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00008 -0.00027 -0.00001 -0.00036 -0.00009 0.00018 -0.00001 0.00027 -0.00110 -0.00111 0.00037 0.00036 0.00088 0.00036 0.00135 0.00084 -0.00061 -0.00024 -0.00103 -0.00065 0.00101 0.00003 0.00148 0.00051 -0.00063 -0.00039 -0.00016 0.00008 0.00041 0.00053 -0.00008 0.00004 0.00065 0.00066 0.00029 0.00030 0.00040 0.00011 0.00017 -0.00012 -0.00005 -0.00017 0.00018 0.00006 -0.00017 0.00023 -0.00018 0.00021 -0.00090 -0.00082 -0.00003 0.00005 0.00006 -0.00001 -0.00006 -0.00013 0.00002 0.00011 0.00014 0.00024 0.00005 -0.00003 -0.00035 -0.00043 -0.00002 -0.00012 0.00005 -0.00005 0.00010 0.00005 0.00002 -0.00012 -0.00005 0.00007 0.00024 0.00007 0.00009 0.00011 0.00011 0.00012 0.00003 0.00002 0.00007 -0.00003 -0.00003 -0.00021 0.00000 -0.00003 -0.00005 -0.00003 0.00001 -0.00004 -0.00002 -0.00007 -0.00001 -0.00001 0.00011 -0.00003 -0.00007 -0.00038 -0.00041 -0.00037 -0.00003 0.00015 -0.00012 0.00006 0.00008 -0.00015 0.00007 -0.00015 0.00008 0.00006 0.00005 -0.00011 -0.00003 -0.00004 0.00006 0.00000 0.00004 -0.00003 0.00032 -0.00027 0.00004 0.00011 -0.00007 -0.00004 0.00005 -0.00001 -0.00004 0.00008 -0.00004 -0.00003 0.00008 -0.00006 -0.00002 0.00000 -0.00004 0.00004 -0.00005 0.00001 0.00004 -0.00025 -0.00053 -0.00016 -0.00044 0.00041 0.00076 0.00032 0.00067 -0.00137 -0.00138 0.00073 0.00072 0.00149 0.00126 0.00190 0.00168 -0.00091 -0.00060 -0.00126 -0.00096 0.00181 0.00053 0.00221 0.00094 -0.00100 -0.00051 -0.00080 -0.00031 0.00045 0.00063 0.00024 0.00042 0.00054 0.00054 0.00024 0.00025 0.00026 -0.00011 -0.00021 -0.00058 0.00013 -0.00005 0.00060 0.00041 -0.00012 0.00053 -0.00012 0.00052 -0.00139 -0.00118 -0.00024 -0.00004 0.00001 -0.00002 -0.00017 -0.00020 0.00012 0.00008 0.00031 0.00027 0.00010 -0.00010 -0.00054 -0.00074 -0.00019 -0.00015 -0.00016 -0.00012 3.73414 3.70543 2.39893 2.64915 2.64652 1.93931 2.65575 1.92994 1.92875 2.80809 2.71665 2.71021 2.71868 2.69705 2.71058 2.79853 2.67863 2.66269 2.65886 2.65828 2.05729 2.65129 2.06897 2.66004 2.06251 2.67708 2.07035 2.06889 2.20069 2.05013 2.01485 2.07147 2.04228 2.00995 2.03462 2.24554 2.00300 2.08497 2.16565 2.03147 2.10136 2.02217 2.15959 2.13051 2.12005 2.03244 2.08168 2.15893 2.04137 2.10070 2.18901 1.99324 2.18540 1.95662 2.13832 2.12367 2.09692 2.06243 2.10606 2.04767 2.12939 2.08885 2.07292 2.12134 2.09072 2.09818 2.09418 2.11074 2.07781 2.09462 2.07259 2.10588 2.10452 -0.02100 3.13214 2.91067 -0.21938 3.03760 -0.12593 0.10222 -3.06131 -0.80111 2.39500 2.94463 -0.14245 -0.18019 2.90922 2.95423 -0.23954 0.17650 -2.97759 -2.95892 0.17017 -0.16019 3.06882 2.97434 -0.07983 0.03512 -3.12775 -3.05823 0.06209 -3.13908 -0.01732 -0.04821 3.07355 -0.10405 2.98666 3.04952 -0.14295 -3.05030 0.11452 0.11156 -3.00680 -0.02968 3.12409 3.09178 -0.03764 -0.02068 3.10712 -3.10892 0.01888 -3.09620 0.06084 -0.03167 3.12536 0.00172 3.13848 -3.12042 0.01635 -0.01916 -3.14005 3.10967 -0.01122 -3.09065 0.03553 0.06461 -3.09239 0.03318 -3.12911 -3.10355 0.01736 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000019 0.009755 0.001345 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.419670e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 12 13 13 14 14 15 16 17 17 18 12 15 11 8 11 19 10 25 26 7 8 12 9 13 10 11 14 15 16 17 20 18 21 16 22 18 23 24 1.976 1.9608 1.2695 1.4019 1.4005 1.0262 1.4052 1.0212 1.0206 1.4859 1.4375 1.4341 1.4387 1.4272 1.4343 1.4809 1.4175 1.4091 1.407 1.4067 1.0887 1.403 1.0948 1.4077 1.0914 1.4167 1.0956 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 8 8 11 10 10 25 7 7 8 6 6 9 4 4 6 7 7 11 5 5 8 3 3 4 1 1 6 7 7 17 9 9 18 2 2 10 12 12 15 13 13 18 14 14 17 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 18 18 18 11 19 19 25 26 26 8 12 12 9 13 13 6 10 10 11 14 14 8 15 15 4 9 9 6 16 16 17 20 20 18 21 21 10 16 16 15 22 22 18 23 23 17 24 24 126.084 117.4655 115.4466 118.7085 117.0376 115.1826 116.577 128.6514 114.7704 119.457 124.0777 116.403 120.395 115.8704 123.7308 122.0654 121.467 116.4567 119.2733 123.6994 116.958 120.3611 125.4192 114.206 125.1958 112.1221 122.5145 121.6706 120.149 118.1708 120.6656 117.3235 122.0069 119.6776 118.7719 121.5455 119.785 120.2202 119.989 120.9366 119.0519 120.0109 118.7536 120.6576 120.578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 19 19 8 8 19 19 25 25 26 26 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 9 9 4 4 6 6 7 7 14 14 7 7 11 11 5 5 8 8 1 1 6 6 7 7 20 20 9 9 21 21 2 2 10 10 13 13 23 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 8 8 8 8 11 11 11 11 10 10 10 10 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 6 10 6 10 3 9 3 9 8 15 8 15 9 13 9 13 4 10 4 10 1 16 1 16 11 14 11 14 17 20 17 20 5 15 5 15 3 4 3 4 18 21 18 21 2 16 2 16 15 22 15 22 18 23 18 23 17 24 17 24 12 22 12 22 14 24 14 -1.1891 179.4888 166.7781 -12.544 174.0179 -7.259 5.8384 -175.4385 -45.8214 137.3023 168.6735 -8.2027 -10.4093 166.6136 169.1562 -13.8209 10.1647 -170.5688 -169.4616 9.8049 -9.2818 175.8 170.2902 -4.628 2.0693 -179.1776 -175.1778 3.5752 -179.8817 -1.0285 -2.7757 176.0775 -5.9925 171.0921 174.7106 -8.2048 -174.784 6.568 6.404 -172.244 -1.7081 179.0001 177.1116 -2.1803 -1.1779 177.9947 -178.1209 1.0516 -177.3196 3.5536 -1.8011 179.0721 0.0978 179.8231 -178.7773 0.948 -1.105 -179.9162 178.1531 -0.6581 -177.0873 2.0415 3.7329 -177.1383 1.9118 -179.2759 -177.8108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 359.95989999999983 AuxInfo=1/0/N:17,18,13,14,16,7,9,12,15,6,10,8,11,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26BrBrO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s7;s5s8;s3s4s9;s1s6;s7;s9;s2s10;s12s15;s13;s14s17;s4;s13;s14;s16;s17;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.650267 0.000000 6.677059 7.513292 0.000000 5.308713 5.281018 2.255742 0.000000 6.119233 3.049429 4.919409 2.858144 0.000000 2.922714 4.713250 4.099580 2.448666 3.774815 0.000000 3.330937 6.165991 3.660646 2.827437 4.936358 1.470617 0.000000 4.196207 4.173208 3.554457 1.409150 2.481131 1.418475 2.472119 0.000000 4.641105 6.956555 2.414554 2.452188 5.134214 2.484170 1.413221 2.846497 0.000000 4.710359 2.829449 4.708501 2.460415 1.416319 2.480670 3.792470 1.438943 4.283256 0.000000 5.523944 6.604994 1.216713 1.424722 4.281326 2.894943 2.516390 2.490735 1.474561 3.789506 0.000000 1.912499 4.162426 5.462453 3.699383 4.227661 1.415177 2.562374 2.417624 3.789152 2.812691 4.275675 0.000000 3.137207 7.021392 4.822911 4.208098 6.168240 2.534424 1.409428 3.754527 2.415529 4.943750 3.775361 3.101195 0.000000 5.483251 8.350184 2.883670 3.723069 6.488527 3.785333 2.454949 4.250254 1.407481 5.684153 2.466458 4.984196 2.798417 0.000000 4.127366 1.897613 5.927365 3.709284 2.450354 2.818154 4.277561 2.428269 5.108326 1.395574 4.909798 2.402615 5.178617 6.492247 0.000000 2.805375 2.873813 6.251062 4.204744 3.739017 2.452105 3.822032 2.809329 4.929966 2.444068 5.118746 1.387673 4.440433 6.219157 1.400665 0.000000 4.279684 8.387281 5.063048 5.038854 7.315675 3.801938 2.435251 4.887469 2.781689 6.179197 4.248095 4.469734 1.392792 2.411189 6.530944 5.824228 0.000000 5.329656 8.986306 4.270532 4.856808 7.466680 4.299771 2.830688 5.098286 2.422422 6.502035 3.747412 5.258400 2.431009 1.389956 7.103716 6.594933 1.403305 0.000000 6.179176 5.302978 2.452669 1.026644 2.502218 3.362890 3.853216 2.104648 3.380320 2.640823 2.101656 4.488094 5.234254 4.547467 4.002291 4.760411 6.037924 5.765252 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22.54768 22.56986 22.57927 22.61313 22.66764 22.67731 22.69168 22.72777 22.78956 22.79691 31.48267 31.49523 41.56732 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 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0.51031 0.21458 0.50862 0.22533 0.51752 0.24641 0.51793 0.24088 0.50208 0.19869 0.49324 0.20711 -1.2450 -0.5996 2.3967 2.7665 -109.9569 -121.9018 -125.4457 -15.4564 -1.1323 4.7792 9.1445 -2.8004 -6.3442 -15.4564 -1.1323 4.7792 174.5136 60.2382 51.4057 14.1155 23.4541 34.1563 45.4876 33.4973 41.3702 -12.5917 -4870.1806 -2400.9244 -305.1434 -134.6849 4.1189 -175.4753 -24.6840 29.6192 -92.6092 -1234.7712 -987.3201 -449.2354 4.0617 13.1705 -13.5159 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 0 359.95989999999983 AuxInfo=1/0/N:17,18,13,14,16,7,9,12,15,6,10,8,11,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26BrBrO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s7;s5s8;s3s4s9;s1s6;s7;s9;s2s10;s12s15;s13;s14s17;s4;s13;s14;s16;s17;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.679426 0.000000 7.062245 7.610363 0.000000 5.475574 5.320842 2.317362 0.000000 6.210918 3.204673 4.789790 2.736505 0.000000 3.037723 4.837355 4.219679 2.463994 3.791446 0.000000 3.537382 6.313304 3.735174 2.823150 4.920366 1.485922 0.000000 4.306818 4.251199 3.629943 1.401933 2.450138 1.437535 2.487131 0.000000 4.946615 7.059211 2.446174 2.419789 5.030403 2.525909 1.438650 2.846080 0.000000 4.806382 2.926864 4.711949 2.403658 1.405237 2.532543 3.836625 1.434342 4.272932 0.000000 5.826159 6.660350 1.269452 1.400505 4.123404 2.956203 2.554415 2.497922 1.480934 3.742405 0.000000 1.975969 4.235813 5.623445 3.715387 4.249299 1.434118 2.631844 2.418831 3.888717 2.844976 4.370281 0.000000 3.279503 7.266630 4.881485 4.239690 6.241305 2.573213 1.427205 3.819018 2.435717 5.068761 3.818802 3.193962 0.000000 5.839896 8.470126 2.860674 3.697676 6.378422 3.837728 2.491589 4.260557 1.417488 5.682808 2.464329 5.109780 2.815165 0.000000 4.175601 1.960805 5.981004 3.675316 2.481477 2.877396 4.354686 2.423963 5.148001 1.409145 4.910926 2.434925 5.341873 6.550775 0.000000 2.824550 2.912606 6.365805 4.190015 3.763827 2.491101 3.901994 2.797039 5.007271 2.458190 5.170367 1.407011 4.585354 6.325166 1.407652 0.000000 4.514448 8.631358 5.091368 5.065273 7.356363 3.858148 2.474662 4.950494 2.807654 6.289483 4.285150 4.594880 1.406714 2.426465 6.692177 5.987253 0.000000 5.674020 9.180470 4.263637 4.863847 7.431799 4.369397 2.884350 5.144695 2.450790 6.563909 3.769655 5.407508 2.456596 1.403018 7.226306 6.749589 1.416684 0.000000 6.320507 5.287738 2.490912 1.026200 2.327741 3.367210 3.843817 2.084603 3.342804 2.540864 2.061441 4.480549 5.263309 4.513131 3.920574 4.707621 6.060887 5.764437 0.000000 2.487131 7.092506 5.859259 4.916862 6.557137 2.821530 2.186997 4.214007 3.434951 5.271599 4.724542 2.927446 1.088696 3.902792 5.259415 4.279030 2.147123 3.427347 5.928768 0.000000 6.878778 9.089878 2.473381 3.985921 6.705689 4.678008 3.460205 4.838835 2.152365 6.212080 2.604241 6.022818 3.909019 1.094846 7.226150 7.157269 3.436662 2.189856 4.616687 4.996813 0.000000 2.843705 2.998779 7.440439 5.277439 4.646889 3.474249 4.797506 3.887431 5.994336 3.441196 6.239388 2.171820 5.277010 7.265116 2.169928 1.091441 6.677675 7.569125 5.770002 4.781499 8.142569 0.000000 4.794094 9.390616 6.165033 6.132545 8.335932 4.733453 3.456157 5.924452 3.902920 7.211954 5.379875 5.256068 2.162393 3.422346 7.485824 6.647356 1.095585 2.181722 7.136769 2.452760 4.353038 7.217221 0.000000 6.630031 10.272291 4.918717 5.831881 8.451297 5.464132 3.979094 6.208719 3.446047 7.631631 4.639317 6.484299 3.448398 2.175673 8.319328 7.836472 2.187153 1.094814 6.681735 4.326202 2.541621 8.638565 2.521662 0.000000 6.781232 4.050355 4.426216 2.644465 1.021238 4.127999 5.044131 2.747892 4.945784 2.096738 3.914610 4.807153 6.375330 6.200325 3.299988 4.501106 7.374787 7.317836 2.118976 6.792415 6.418321 5.433957 8.377055 8.286320 0.000000 6.725184 2.696527 5.751273 3.738342 1.020605 4.601145 5.832742 3.351114 6.023363 2.078514 5.125194 4.823192 7.116544 7.383988 2.668153 4.063980 8.285332 8.418091 3.265283 7.344462 7.716239 4.775574 9.240263 9.448196 1.723820 0.000000 0.3563947 0.1769078 0.1195117 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= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7503 NPrTT= 38047 LenC2= 6992 LenP2D= 23666. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 198 RedAO= T EigKep= 3.18D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 26 MxSgA2= 26. 1 Closed 1 1 1 -710.518065455738 -710.421255415244 0.096810040494 -710.664078959937 -0.242823544693 -710.763854214893 -0.099775254957 -710.796546901523 -0.032692686629 -710.799083685315 -0.002536783793 -710.799546571638 -0.000462886323 -710.799666660255 -0.000120088617 -710.799672539640 -0.000005879385 -710.799673686783 -0.000001147142 -710.799673797281 -0.000000110498 -710.799673809631 -0.000000012350 -710.799673811973 -0.000000002341 -710.799673812307 -0.000000000335 -710.799673812355 -0.000000000047 -710.799673812374 -0.000000000019 -710.799673812 16 6.903568376809e+02 -3.970866615774e+03 1.406488942138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153341. IVT= 138590 IEndB= 138590 NGot= 939524096 MDV= 745310956 LenX= 745310956 LenY= 745271311 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.89804093e-01 -2.35906861e-01 9.42941284e-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 35 35 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.002975644 -0.020358952 -0.007965185 -0.025727422 -0.004626327 0.001867261 0.042393850 0.059808060 -0.016881651 -0.004064998 -0.020487772 0.004998042 0.013895795 -0.001103981 0.005314856 0.009021734 -0.001073371 0.001241446 -0.010407608 0.001504120 -0.001141339 -0.011170512 0.010678809 0.000538905 0.000424191 0.008111310 -0.002028773 0.004678457 0.015072991 -0.004099019 -0.043447415 -0.036752674 0.013216546 0.000216337 0.003389243 0.006127771 -0.002542149 -0.010306283 0.003757128 0.004249944 0.010750456 -0.002258473 0.010342682 -0.002838890 -0.000553180 -0.014084905 -0.007235355 -0.001853770 0.005211589 -0.008517181 0.003919706 0.010553641 -0.000902713 -0.001894015 0.002767919 -0.001086490 -0.000880087 -0.000096208 0.000418638 -0.001395803 -0.001646624 0.001128584 0.000629047 0.001906812 0.000868192 -0.000351259 0.000861174 -0.002520584 0.001571773 0.004123671 0.000112448 0.000316811 0.006935305 0.008602377 0.003002516 -0.007370904 -0.002634656 -0.005199252 0.059808060 0.012851470 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -710.814616257539 -710.814656787791 -0.000040530252 -710.814653868534 0.000002919257 -710.814657329149 -0.000003460616 -710.814657434071 -0.000000104922 -710.814657449411 -0.000000015340 -710.814657451240 -0.000000001829 -710.814657451366 -0.000000000126 -710.814657451368 -0.000000000002 -710.814657451365 0.000000000004 -710.814657451 10 6.896612805728e+02 -3.945143998559e+03 1.393992612571e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153341. IVT= 138590 IEndB= 138590 NGot= 939524096 MDV= 745310956 LenX= 745310956 LenY= 745271311 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.742743 -14.059879 -14.036721 -10.014313 -9.985244 -9.984927 -9.981389 -9.981008 -9.957754 -9.949034 -9.937896 -9.933587 -9.923464 -9.921040 -9.918924 -9.918638 -0.961568 -0.900745 -0.861724 -0.817869 -0.797444 -0.779713 -0.752519 -0.724232 -0.705500 -0.688533 -0.671421 -0.615234 -0.597561 -0.585020 -0.550453 -0.525457 -0.516474 -0.508381 -0.480377 -0.467172 -0.453564 -0.428854 -0.420873 -0.416523 -0.410182 -0.401730 -0.392821 -0.372486 -0.370883 -0.358886 -0.356133 -0.344158 -0.326355 -0.319132 -0.317938 -0.311106 -0.282351 -0.278053 -0.264158 -0.262532 -0.253814 -0.239064 -0.217276 -0.212660 -0.197146 -0.091388 -0.083520 -0.076225 -0.055814 -0.050182 -0.024360 0.008294 0.011108 0.032854 0.037485 0.039359 0.047727 0.054142 0.057859 0.070767 0.096853 0.100683 0.111107 0.121055 0.128134 0.136115 0.142308 0.155827 0.161773 0.171939 0.180762 0.185469 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-0.05476 0.18817 -0.11419 0.11924 0.15854 -0.14225 0.00178 -0.16242 -0.03462 -0.05712 0.22247 0.06591 -0.34835 -0.19478 -0.07678 0.71709 0.40348 0.15561 0.29169 -0.07911 0.11938 0.10474 -0.00719 0.33659 0.35943 -0.10330 0.15129 -0.37611 0.03214 -0.14619 -0.29366 -0.45313 0.06237 -0.27311 -0.95993 0.62512 -0.58835 0.13192 -0.43666 0.03080 -1.11500 -0.14787 0.18433 0.02993 -0.01987 -1.93584 -0.60826 -0.48968 -0.34583 -0.49906 -0.34655 -0.73868 -0.80402 -0.30511 0.13836 0.14031 -0.32840 0.20914 0.08632 0.10690 -0.21958 0.32308 0.16185 0.05483 0.12030 -0.05882 -0.71277 -0.07820 -0.71712 0.33129 -0.00725 0.00615 -0.01069 0.00282 -0.00846 0.01697 0.01436 -0.00920 -0.02287 0.02143 0.02314 0.00981 0.00841 -0.03204 0.00630 -0.00270 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.21512 0.78824 1.35948 0.95950 1.33871 0.51133 0.21571 0.53799 0.01841 0.00959 0.02019 1.21453 0.78875 0.93089 1.36570 1.36029 0.17421 0.53173 0.55169 0.01122 0.02197 0.02220 1.13252 0.85918 0.97203 0.86411 1.25068 1.08741 1.03757 0.40625 0.26647 0.38016 1.15915 0.83105 0.82568 0.75976 0.98820 0.99349 1.14150 0.12880 0.15842 0.45801 1.15909 0.83130 0.81545 0.77738 1.00862 0.98206 1.14794 0.25746 0.24323 0.46728 1.17427 0.81384 0.74302 0.47995 0.91081 0.88506 0.82504 -0.17201 -0.31893 0.20552 1.17436 0.81377 0.74984 0.47536 0.89215 0.92516 0.77809 -0.16666 -0.16522 0.20180 1.17429 0.81387 0.75338 0.37731 0.89243 0.86330 0.83709 -0.05496 0.02233 0.20543 1.17431 0.81380 0.74800 0.50001 0.92947 0.89334 0.79755 -0.08390 -0.10519 0.23794 1.17429 0.81399 0.75498 0.32205 0.90932 0.84840 0.83956 -0.17915 -0.08971 0.18717 1.17449 0.81390 0.78782 0.23061 0.83979 0.91100 0.75299 0.21720 0.11913 0.17232 1.17447 0.81387 0.73143 0.79258 0.91297 0.76652 0.84740 0.19345 -0.04076 0.27113 1.17437 0.81394 0.75364 0.54737 0.92415 0.93837 0.75507 0.08336 0.11724 0.23022 1.17439 0.81397 0.75456 0.57942 0.91792 0.95742 0.73574 0.08150 0.11987 0.21306 1.17444 0.81394 0.73339 0.76276 0.74650 0.93488 0.86633 -0.05209 0.17480 0.28932 1.17434 0.81399 0.75283 0.51740 0.90838 0.92522 0.79806 -0.01353 0.11137 0.20564 1.17443 0.81409 0.75793 0.53235 0.92411 0.93160 0.74491 0.03344 0.09850 0.23588 1.17441 0.81412 0.75497 0.54415 0.94609 0.91120 0.75057 0.14623 -0.03210 0.23348 0.48421 0.17064 0.51270 0.26045 0.50896 0.21181 0.50897 0.21923 0.51538 0.25110 0.51495 0.24683 0.49317 0.19423 0.48799 0.18957 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 Br Br O N N C C C C C C C C C C C C C H H H H H H H H 0.025734 0.026816 -0.256368 -0.444062 -0.689807 0.453428 0.321339 0.115520 0.094678 0.419113 -0.019253 -0.463060 -0.337733 -0.347841 -0.444276 -0.193700 -0.247239 -0.243118 0.345153 0.226850 0.279226 0.271808 0.233522 0.238224 0.312602 0.322443 0.00000 -6.09113674e-01 -1.69513386e-01 6.45909051e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5482 -0.4309 1.6417 2.2974 -110.0163 -122.2246 -126.5803 -17.7706 0.1782 3.9533 9.5908 -2.6175 -6.9732 -17.7706 0.1782 3.9533 193.5190 67.8230 33.4390 11.2367 29.8580 21.5924 51.6770 39.1934 29.4625 -7.9457 -5074.1018 -2596.3184 -210.6158 -184.5186 10.7348 -245.6280 -1.2343 -1.1532 -62.2520 -1282.7406 -1022.5303 -478.2183 0.0064 3.2878 -16.0251 0 -710.8146575 4.448E-9 3.64E-5 7.1304893,-1.9460714,-5.1844178,-13.2120065,0.1324721,2.9392064 C01 [X(C13H8Br2N2O1)] -0.6091137 -0.1695134 0.6459091 @ 0.000012447 0.000011456 0.000033297 -0.000001543 -0.000002079 0.000008126 0.000006987 0.000042769 -0.000020224 0.000014823 -0.000036496 0.000031809 0.000010267 0.000098036 -0.000055450 0.000026941 -0.000015513 0.000003050 -0.000009938 0.000023474 -0.000037050 0.000046994 0.000031185 -0.000017358 0.000027137 0.000020521 0.000011884 -0.000091639 -0.000154519 0.000007356 -0.000019950 -0.000112460 0.000023269 -0.000043497 0.000014813 -0.000013266 0.000047060 0.000006134 0.000007290 -0.000018977 -0.000034014 0.000008827 0.000107356 0.000080904 0.000002574 -0.000011770 -0.000014518 0.000012540 -0.000017277 0.000018845 -0.000009732 -0.000031131 -0.000005161 -0.000005094 -0.000004816 0.000031066 -0.000017466 -0.000014487 0.000004461 -0.000012368 0.000005609 -0.000001110 -0.000009558 0.000008162 0.000006509 0.000000817 -0.000004215 0.000007036 0.000001824 -0.000010502 0.000000499 -0.000000640 -0.000019118 -0.000014891 0.000024956 -0.000014922 -0.000006945 0.000020585 359.95989999999983 AuxInfo=1/0/N:17,18,13,14,16,7,9,12,15,6,10,8,11,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26BrBrO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s7;s5s8;s3s4s9;s1s6;s7;s9;s2s10;s12s15;s13;s14s17;s4;s13;s14;s16;s17;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000278033 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H8Br2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 359.95989999999983 0 1 AuxInfo=1/0/N:17,18,13,14,16,7,9,12,15,6,10,8,11,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26BrBrO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s7;s5s8;s3s4s9;s1s6;s7;s9;s2s10;s12s15;s13;s14s17;s4;s13;s14;s16;s17;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28310.inp" -scrdir="/scratch/" chk=000278033-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278033 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 79 79 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000193 0.000047 0.016264 0.003147 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.334160e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1150.6754575032 198 454 198 61 61 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 26 26 26 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 0 359.95989999999983 AuxInfo=1/0/N:17,18,13,14,16,7,9,12,15,6,10,8,11,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26BrBrO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s7;s5s8;s3s4s9;s1s6;s7;s9;s2s10;s12s15;s13;s14s17;s4;s13;s14;s16;s17;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.679426 0.000000 7.062245 7.610363 0.000000 5.475574 5.320842 2.317361 0.000000 6.210918 3.204674 4.789790 2.736506 0.000000 3.037723 4.837355 4.219678 2.463994 3.791446 0.000000 3.537381 6.313304 3.735174 2.823150 4.920366 1.485923 0.000000 4.306818 4.251199 3.629943 1.401934 2.450138 1.437534 2.487131 0.000000 4.946615 7.059211 2.446173 2.419789 5.030404 2.525909 1.438650 2.846080 0.000000 4.806381 2.926864 4.711949 2.403658 1.405238 2.532542 3.836625 1.434342 4.272932 0.000000 5.826159 6.660350 1.269452 1.400504 4.123404 2.956203 2.554414 2.497922 1.480933 3.742405 0.000000 1.975968 4.235814 5.623445 3.715387 4.249300 1.434118 2.631844 2.418831 3.888717 2.844976 4.370280 0.000000 3.279503 7.266630 4.881485 4.239690 6.241305 2.573213 1.427205 3.819018 2.435717 5.068760 3.818801 3.193961 0.000000 5.839896 8.470126 2.860674 3.697676 6.378422 3.837728 2.491589 4.260557 1.417488 5.682808 2.464329 5.109780 2.815165 0.000000 4.175600 1.960806 5.981003 3.675317 2.481478 2.877395 4.354685 2.423962 5.148001 1.409145 4.910925 2.434925 5.341873 6.550775 0.000000 2.824549 2.912606 6.365805 4.190015 3.763827 2.491100 3.901993 2.797038 5.007271 2.458190 5.170366 1.407011 4.585354 6.325166 1.407652 0.000000 4.514448 8.631358 5.091368 5.065274 7.356363 3.858148 2.474663 4.950495 2.807654 6.289483 4.285150 4.594879 1.406714 2.426465 6.692177 5.987253 0.000000 5.674020 9.180471 4.263637 4.863848 7.431799 4.369398 2.884351 5.144696 2.450791 6.563909 3.769655 5.407508 2.456596 1.403018 7.226306 6.749589 1.416684 0.000000 6.320507 5.287738 2.490912 1.026200 2.327741 3.367210 3.843817 2.084603 3.342804 2.540865 2.061442 4.480549 5.263309 4.513131 3.920574 4.707621 6.060888 5.764438 0.000000 2.487131 7.092507 5.859259 4.916863 6.557137 2.821531 2.186997 4.214008 3.434951 5.271598 4.724541 2.927446 1.088695 3.902792 5.259414 4.279030 2.147122 3.427347 5.928768 0.000000 6.878777 9.089879 2.473381 3.985921 6.705689 4.678008 3.460205 4.838835 2.152365 6.212080 2.604242 6.022818 3.909019 1.094845 7.226150 7.157268 3.436662 2.189855 4.616687 4.996813 0.000000 2.843704 2.998780 7.440439 5.277439 4.646889 3.474249 4.797505 3.887431 5.994335 3.441196 6.239387 2.171820 5.277010 7.265115 2.169927 1.091441 6.677674 7.569125 5.770002 4.781499 8.142569 0.000000 4.794094 9.390616 6.165033 6.132545 8.335932 4.733454 3.456158 5.924452 3.902920 7.211954 5.379875 5.256068 2.162393 3.422347 7.485824 6.647355 1.095585 2.181722 7.136769 2.452759 4.353038 7.217220 0.000000 6.630031 10.272292 4.918716 5.831881 8.451297 5.464133 3.979095 6.208720 3.446047 7.631631 4.639317 6.484299 3.448398 2.175674 8.319328 7.836472 2.187153 1.094814 6.681735 4.326202 2.541621 8.638565 2.521663 0.000000 6.781232 4.050356 4.426216 2.644465 1.021238 4.127998 5.044131 2.747892 4.945784 2.096739 3.914610 4.807153 6.375330 6.200325 3.299988 4.501106 7.374787 7.317837 2.118975 6.792414 6.418321 5.433957 8.377054 8.286319 0.000000 6.725184 2.696527 5.751273 3.738342 1.020605 4.601144 5.832741 3.351114 6.023363 2.078514 5.125194 4.823193 7.116544 7.383988 2.668154 4.063980 8.285333 8.418092 3.265283 7.344462 7.716240 4.775574 9.240263 9.448196 1.723820 0.000000 C13H8Br2N2O 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 0 359.95989999999983 AuxInfo=1/0/N:17,18,13,14,16,7,9,12,15,6,10,8,11,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26BrBrO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s7;s5s8;s3s4s9;s1s6;s7;s9;s2s10;s12s15;s13;s14s17;s4;s13;s14;s16;s17;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3563948 0.1769078 0.1195117 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= 7503 NPrTT= 38047 LenC2= 6992 LenP2D= 23666. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 198 RedAO= T EigKep= 3.18D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 26 MxSgA2= 26. 1 Closed 1 1 1 -710.544103302918 -709.953281757549 0.590821545369 -710.441829741891 -0.488547984342 -710.658583405251 -0.216753663360 -710.808651980363 -0.150068575112 -710.808790188655 -0.000138208292 -710.813879802731 -0.005089614075 -710.814504631539 -0.000624828808 -710.814638913430 -0.000134281891 -710.814659158390 -0.000020244961 -710.814662480255 -0.000003321865 -710.814662980430 -0.000000500175 -710.814663032431 -0.000000052001 -710.814663036506 -0.000000004075 -710.814663036792 -0.000000000286 -710.814663036789 0.000000000003 -710.814663036805 -0.000000000016 -710.814663037 17 6.896613058746e+02 -3.945144271379e+03 1.393992844964e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153661. IVT= 138910 IEndB= 138910 NGot= 402653184 MDV= 208439724 LenX= 208439724 LenY= 208400079 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652722 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022810. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 79 vectors produced by pass 0 Test12= 1.03D-14 1.23D-09 XBig12= 8.39D+02 1.74D+01. AX will form 79 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.03D-14 1.23D-09 XBig12= 1.53D+02 1.41D+00. 78 vectors produced by pass 2 Test12= 1.03D-14 1.23D-09 XBig12= 1.17D+00 1.06D-01. 78 vectors produced by pass 3 Test12= 1.03D-14 1.23D-09 XBig12= 9.93D-04 2.41D-03. 72 vectors produced by pass 4 Test12= 1.03D-14 1.23D-09 XBig12= 1.94D-07 3.63D-05. 20 vectors produced by pass 5 Test12= 1.03D-14 1.23D-09 XBig12= 2.80D-11 3.61D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.23D-09 XBig12= 4.16D-15 7.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 407 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.568 -1.725 230.153 -3.127 6.745 73.070 592.491 9.946 515.902 -1.835 28.348 114.155 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1781.400S 2018-03-25T21:32:18.000+02:00 -18.74274 -14.05987 -14.03672 -10.01431 -9.98524 -9.98492 -9.98138 -9.98101 -9.95775 -9.94904 -9.93789 -9.93359 -9.92347 -9.92105 -9.91893 -9.91864 -0.96157 -0.90074 -0.86172 -0.81787 -0.79745 -0.77971 -0.75251 -0.72423 -0.70550 -0.68853 -0.67142 -0.61523 -0.59756 -0.58502 -0.55045 -0.52545 -0.51647 -0.50838 -0.48037 -0.46717 -0.45356 -0.42885 -0.42087 -0.41652 -0.41018 -0.40173 -0.39282 -0.37248 -0.37088 -0.35888 -0.35613 -0.34416 -0.32636 -0.31913 -0.31794 -0.31110 -0.28235 -0.27805 -0.26416 -0.26253 -0.25381 -0.23906 -0.21727 -0.21266 -0.19714 -0.09139 -0.08352 -0.07622 -0.05581 -0.05018 -0.02436 0.00830 0.01112 0.03288 0.03758 0.03940 0.04774 0.05420 0.05789 0.07078 0.09686 0.10068 0.11111 0.12106 0.12814 0.13612 0.14232 0.15582 0.16177 0.17194 0.18076 0.18547 0.19535 0.20169 0.21147 0.21762 0.23287 0.23998 0.24754 0.25089 0.25848 0.27559 0.27819 0.28893 0.29546 0.29744 0.31139 0.32086 0.33085 0.33938 0.34026 0.34451 0.35598 0.35833 0.35974 0.36738 0.36901 0.37272 0.38274 0.38500 0.39077 0.39613 0.40352 0.40801 0.41670 0.42099 0.42421 0.43145 0.43946 0.44501 0.46030 0.46876 0.47358 0.47784 0.49745 0.50275 0.52711 0.52967 0.53702 0.54424 0.56202 0.56885 0.58676 0.59242 0.61610 0.62594 0.62849 0.64065 0.68943 0.69294 0.69735 0.72894 0.75941 0.77662 0.79813 0.81231 0.82760 0.84937 0.85105 0.86794 0.91356 0.92174 0.93439 0.96357 0.97405 0.99471 1.00010 1.02438 1.03699 1.04830 1.07995 1.11041 1.11820 1.13937 1.15823 1.17713 1.21632 1.24317 1.30007 1.32154 1.41593 1.46229 1.48180 1.71160 7.71639 8.46325 22.22832 22.43353 22.50204 22.54184 22.56731 22.57733 22.60870 22.65742 22.66340 22.68873 22.71938 22.77089 22.77554 31.47257 31.49427 41.56660 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 Br Br O N N C C C C C C C C C C C C C H H H H H H H H 0.025745 0.026831 -0.256371 -0.444075 -0.689737 0.453459 0.321376 0.115582 0.094517 0.418958 -0.019266 -0.462976 -0.337786 -0.347837 -0.444168 -0.193741 -0.247215 -0.243129 0.345139 0.226880 0.279236 0.271806 0.233513 0.238233 0.312584 0.322443 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br O N N C C C C C C C C C C C C C 0.025745 0.026831 -0.256371 -0.098937 -0.054711 0.453459 0.321376 0.115582 0.094517 0.418958 -0.019266 -0.462976 -0.110906 -0.068601 -0.444168 0.078065 -0.013702 -0.004896 0.00000 6.14319935e-01 1.48831853e-01 6.46039443e-01 3.16567539e+02 -1.72528462e+00 2.30152673e+02 -3.12722146e+00 6.74515889e+00 7.30703651e+01 -3.4018 -0.0005 0.0003 0.0006 0.7453 3.6446 29.1598 57.0586 89.7988 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 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 29.1573 57.0529 89.7976 123.0229 124.3252 153.3567 164.0664 203.5176 213.1229 235.8853 257.7638 300.3803 324.9094 339.5467 348.4335 380.8915 423.5790 459.3049 484.6322 495.1597 532.4871 550.2376 582.6577 616.8114 626.5954 640.6907 658.6120 661.7160 722.8213 743.4691 758.8065 777.8037 789.2408 803.8424 849.3226 891.0756 899.5312 927.7394 982.2571 1008.8449 1039.5533 1056.8709 1081.8907 1118.6137 1153.0534 1183.8632 1202.8905 1255.9315 1275.5769 1283.7989 1315.8556 1368.1215 1381.4128 1401.9585 1407.6220 1440.4379 1460.7647 1484.2096 1562.5829 1566.0385 1582.9447 1614.5466 1626.8055 1648.2980 3136.8690 3152.3186 3169.3369 3187.6017 3210.6171 3487.1040 3499.8911 3626.6088 8.6539 7.1259 5.5088 9.8750 9.3658 9.3220 6.5036 8.3818 4.5249 10.1313 3.4556 7.8689 4.1035 1.5931 6.7359 5.0256 3.4161 6.9917 8.0435 4.5286 5.0549 4.1858 1.2705 5.5031 6.5150 6.7075 5.6804 3.1072 5.6882 4.0567 2.8083 2.0817 1.9446 2.7940 1.3883 3.9925 1.6661 7.1200 1.3833 1.3457 2.7017 2.2521 2.5182 2.6467 1.6267 1.1346 2.8930 1.5832 2.6992 2.6002 2.9143 6.2692 8.0786 2.8352 3.6376 2.8783 3.3824 3.1477 6.4582 7.5273 6.3094 5.9629 4.4908 1.2732 1.0868 1.0914 1.0992 1.0929 1.0926 1.0757 1.0459 1.1007 0.0043 0.0137 0.0262 0.0881 0.0853 0.1292 0.1031 0.2045 0.1211 0.3321 0.1353 0.4183 0.2552 0.1082 0.4818 0.4296 0.3611 0.8690 1.1131 0.6542 0.8445 0.7467 0.2541 1.2336 1.5071 1.6222 1.4517 0.8016 1.7510 1.3211 0.9527 0.7420 0.7137 1.0637 0.5900 1.8678 0.7943 3.6106 0.7864 0.8069 1.7202 1.4821 1.7366 1.9513 1.2742 0.9369 2.4663 1.4714 2.5876 2.5249 2.9730 6.9137 9.0830 3.2832 4.2466 3.5186 4.2525 4.0854 9.2907 10.8766 9.3148 9.1582 7.0024 2.0381 6.3005 6.3900 6.5052 6.5426 6.6358 7.7068 7.5483 8.5297 0.9130 1.3755 3.3464 0.5217 0.2481 0.0893 0.6991 1.4981 3.5257 5.6777 9.2710 11.9308 5.3042 28.6198 0.5618 4.2257 3.6742 2.6648 2.2218 2.4955 3.9435 6.6621 279.3813 10.4424 7.9636 13.7773 3.2084 5.1540 39.7788 53.9043 49.5366 55.6723 32.0184 12.5715 16.1567 24.0387 4.5567 13.4804 2.2065 0.5121 57.3975 8.7353 26.9812 1.1652 34.4016 0.4405 7.4201 2.8978 1.6006 42.2467 80.1501 62.5666 39.9850 52.5039 38.5129 60.6862 56.2019 26.3399 14.1003 37.8861 12.5548 114.5979 320.8770 206.8022 5.3552 7.4879 22.7213 0.8659 7.5531 48.3282 46.4037 34.6868 35 35 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.04 0.03 0.15 0.00 0.00 -0.11 0.02 -0.08 0.26 0.01 -0.02 0.12 -0.01 0.00 0.08 -0.02 0.00 0.01 -0.03 0.00 -0.07 -0.01 0.00 0.06 -0.01 -0.03 0.01 -0.01 0.00 0.04 0.01 -0.05 0.15 -0.01 0.00 0.01 -0.07 0.02 -0.26 -0.01 -0.04 -0.07 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.07 0.02 -0.35 -0.04 -0.02 -0.25 0.02 -0.02 0.17 -0.10 0.06 -0.35 0.02 -0.06 0.00 -0.01 0.00 -0.02 -0.10 0.04 -0.50 -0.05 -0.02 -0.31 0.02 0.04 0.14 -0.01 0.00 0.05 0.05 0.04 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