Gaussian 09 GINC-KIMIK2030 CBGUSER 000278039 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 280.05589999999984 0 1 AuxInfo=1/0/N:16,17,12,14,9,15,13,6,8,5,11,7,10,1,4,3,2/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:26BrO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s3s5;s6;s5;s2s3s8;s1s7;s6;s4s9;s8;s11s13;s12;s14s16;s9;s3;s12;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-905.inp" -scrdir="/scratch/" chk=000278039.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 000278039 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 1.0078250 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 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 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 11 12 12 13 14 14 15 16 16 17 11 10 7 10 19 13 25 26 6 7 9 8 12 11 10 14 13 18 15 16 20 15 17 21 22 17 23 24 1.9009 1.2193 1.4083 1.4189 1.0278 1.4178 1.0107 1.0109 1.4675 1.4181 1.4048 1.4099 1.4111 1.4136 1.4795 1.4083 1.4034 1.0911 1.3809 1.3908 1.0902 1.4192 1.39 1.0952 1.0904 1.4048 1.0907 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 13 13 25 6 6 7 5 5 8 3 3 5 6 6 10 5 5 13 2 2 3 1 1 7 6 6 16 4 4 9 8 8 17 11 11 13 12 12 17 14 14 16 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 19 19 25 26 26 7 9 9 8 12 12 5 11 11 10 14 14 13 18 18 3 8 8 7 15 15 16 20 20 9 15 15 17 21 21 13 22 22 17 23 23 16 24 24 122.4783 120.6273 116.8938 115.8241 115.8287 111.5992 118.8508 122.2975 118.8516 119.3351 122.0547 118.6102 121.1088 119.6733 119.2177 121.545 120.5055 117.9493 121.0994 119.1057 119.7897 117.3518 125.9678 116.6804 116.7976 121.1666 122.0356 120.5197 119.6377 119.8423 120.3519 119.4686 120.0185 120.1057 118.8238 121.0705 118.7763 120.9003 120.3186 120.537 119.9157 119.5473 119.7218 120.3101 119.968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 19 19 7 7 19 19 25 25 26 26 7 7 9 9 6 6 9 9 6 6 7 7 5 5 12 12 5 5 8 8 3 3 5 5 6 6 14 14 6 6 10 10 5 5 18 18 1 1 7 7 6 6 20 20 4 4 9 9 8 8 21 21 12 12 23 23 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 7 7 7 7 10 10 10 10 13 13 13 13 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 12 12 12 12 11 11 11 11 10 10 10 10 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 5 11 5 11 2 8 2 8 9 15 9 15 8 12 8 12 3 11 3 11 13 18 13 18 10 14 10 14 16 20 16 20 1 15 1 15 2 3 2 3 17 21 17 21 4 15 4 15 13 22 13 22 17 23 17 23 11 22 11 22 16 24 16 24 14 24 14 24 0.0987 179.9291 179.7967 -0.373 -179.8369 0.1499 0.4546 -179.5587 25.5143 -159.0961 159.0323 -25.5781 0.4619 -179.5043 -179.4398 0.594 -0.4065 179.7624 179.4987 -0.3325 -179.7314 -0.5679 0.3669 179.5304 -0.2191 179.9217 179.7483 -0.1109 -179.9429 0.2296 0.0907 -179.7368 0.1891 -179.6592 -179.9773 0.1744 179.9017 -0.0838 -0.2356 179.7789 0.0378 -179.9935 -179.8263 0.1423 175.1295 -0.2347 -4.0283 -179.3925 -179.8805 0.9182 -0.0387 -179.2401 0.0027 -179.953 179.8299 -0.1259 -175.3394 3.8668 0.0658 179.272 0.0572 179.9912 -179.9107 0.0233 -0.0778 179.988 179.8782 -0.0561 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 7140 NPrTT= 36684 LenC2= 6612 LenP2D= 22561. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 189 RedAO= T EigKep= 3.12D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00599 0.01287 0.01455 0.01511 0.01538 0.01631 0.01701 0.01740 0.01775 0.01820 0.01833 0.01954 0.02035 0.02042 0.02055 0.02063 0.02090 0.02098 0.02116 0.02127 0.02161 0.02167 0.04198 0.15720 0.15993 0.16000 0.16000 0.16000 0.16002 0.16003 0.16025 0.16048 0.18466 0.22004 0.22599 0.22987 0.23618 0.23827 0.24361 0.24604 0.24994 0.25003 0.25053 0.25284 0.27390 0.33694 0.34218 0.34714 0.34731 0.34764 0.34829 0.34940 0.35252 0.38342 0.39185 0.39968 0.41190 0.41712 0.42567 0.42742 0.43203 0.43583 0.44036 0.44539 0.44732 0.45836 0.45879 0.46149 0.47150 0.48368 0.52492 0.88204 RFO step: Lambda=-7.25337337D-07. 1 2 3 0.00081256 0.00000150 0.00000000 0.00013148 0.00013148 0.00013148 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 3.72117 2.40270 2.64967 2.64563 1.93882 2.63837 1.91877 1.91858 2.79002 2.71025 2.67717 2.70591 2.69372 2.68262 2.80831 2.67982 2.67584 2.06813 2.64283 2.65535 2.06748 2.69774 2.65305 2.06894 2.06767 2.68328 2.07052 2.06916 2.19656 2.06733 2.01929 2.10887 2.11198 2.06229 2.05640 2.14670 2.08008 2.08903 2.13986 2.05430 2.09571 2.12532 2.06215 2.12298 2.10883 2.05137 2.12825 2.08821 2.06672 2.10465 2.17285 2.00569 2.08330 2.06005 2.13983 2.11438 2.09845 2.07036 2.11650 2.09526 2.07143 2.10237 2.05104 2.12977 2.08463 2.09761 2.10095 2.10355 2.08723 2.09241 2.08294 2.10203 2.09821 0.00012 3.14154 -3.14137 0.00005 -3.13984 -0.00044 0.00166 3.14105 -0.00675 3.13565 -3.13858 0.00381 0.00031 -3.14140 -3.14098 0.00049 -0.00004 -3.14146 3.14127 -0.00016 -3.14135 0.00088 0.00055 -3.14041 -0.00067 3.14123 3.14104 -0.00025 -3.14128 0.00035 0.00020 -3.14137 0.00008 3.14137 3.14150 -0.00039 3.14001 0.00071 -0.00188 -3.14118 0.00015 3.14159 -3.14115 0.00029 -3.14120 -0.00040 -0.00023 3.14057 -3.14134 -0.00001 0.00055 -3.14131 -0.00005 3.14159 3.14151 -0.00003 3.14066 -0.00066 -0.00015 -3.14147 0.00001 3.14156 -3.14143 0.00012 -0.00006 3.14158 3.14149 -0.00006 -0.00004 -0.00022 -0.00024 0.00001 0.00008 0.00006 -0.00001 -0.00003 0.00005 -0.00003 0.00020 0.00004 0.00009 -0.00005 0.00007 0.00006 -0.00009 -0.00004 0.00003 0.00000 -0.00002 0.00008 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00011 -0.00006 -0.00005 -0.00001 -0.00002 0.00002 -0.00008 0.00010 -0.00002 -0.00001 0.00008 -0.00007 0.00008 -0.00015 0.00007 0.00003 0.00001 -0.00004 -0.00005 0.00003 0.00002 0.00001 0.00012 -0.00013 0.00000 0.00005 -0.00005 0.00006 -0.00001 -0.00005 0.00006 -0.00009 0.00003 0.00003 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00006 0.00004 -0.00006 0.00003 0.00004 0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00006 -0.00004 0.00007 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00021 -0.00004 0.00031 -0.00003 0.00052 0.00026 0.00026 0.00000 -0.00009 0.00012 0.00001 0.00005 0.00017 0.00009 0.00006 -0.00012 0.00001 0.00004 0.00003 0.00001 -0.00005 0.00005 -0.00001 0.00004 0.00006 0.00001 0.00002 0.00006 0.00007 -0.00014 -0.00084 -0.00083 -0.00098 0.00005 -0.00003 -0.00002 -0.00003 -0.00002 0.00005 0.00001 -0.00013 0.00012 0.00011 -0.00003 -0.00008 -0.00006 0.00002 0.00005 0.00002 0.00016 -0.00019 0.00011 0.00009 -0.00020 -0.00003 -0.00001 0.00004 0.00000 -0.00010 0.00008 -0.00001 0.00010 -0.00009 0.00008 0.00000 -0.00008 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00033 -0.00036 -0.00026 -0.00028 -0.00129 0.00087 -0.00136 0.00080 0.00482 0.00415 -0.00420 -0.00487 0.00023 0.00038 0.00003 0.00017 -0.00026 -0.00024 -0.00006 -0.00004 0.00018 0.00011 -0.00003 -0.00010 0.00034 0.00020 0.00021 0.00007 -0.00017 -0.00008 -0.00003 0.00006 0.00002 0.00009 -0.00001 0.00006 0.00140 -0.00086 0.00154 -0.00073 -0.00007 0.00003 -0.00021 -0.00011 -0.00059 0.00008 -0.00052 0.00015 0.00006 0.00011 -0.00001 0.00004 -0.00001 0.00004 -0.00009 -0.00005 0.00060 0.00055 -0.00006 -0.00011 0.00004 0.00005 -0.00007 -0.00006 0.00000 -0.00001 -0.00004 -0.00005 -0.00024 -0.00021 -0.00049 -0.00007 0.00018 -0.00005 -0.00017 -0.00020 0.00019 -0.00004 0.00040 0.00008 0.00018 -0.00010 0.00012 0.00008 -0.00018 -0.00014 0.00001 -0.00005 -0.00009 0.00018 -0.00002 0.00001 -0.00005 -0.00005 0.00003 -0.00001 0.00037 -0.00021 -0.00016 -0.00003 -0.00011 0.00013 -0.00033 0.00039 -0.00006 0.00005 0.00029 -0.00034 0.00019 -0.00040 0.00022 0.00013 0.00006 -0.00019 -0.00015 0.00011 0.00004 0.00006 0.00034 -0.00041 0.00002 0.00015 -0.00017 0.00029 0.00000 -0.00030 0.00021 -0.00032 0.00011 0.00015 -0.00005 -0.00010 0.00006 -0.00007 0.00002 -0.00004 0.00004 0.00000 -0.00013 0.00013 0.00000 0.00004 0.00020 0.00000 0.00016 -0.00022 -0.00016 -0.00017 -0.00011 -0.00002 -0.00027 0.00114 0.00089 -0.00022 -0.00021 -0.00026 -0.00025 0.00015 -0.00001 0.00019 0.00003 -0.00028 -0.00055 -0.00032 -0.00059 0.00011 0.00005 0.00010 0.00005 -0.00005 -0.00007 -0.00005 -0.00006 -0.00004 0.00012 0.00011 0.00028 0.00014 0.00007 0.00019 0.00013 -0.00004 -0.00001 -0.00009 -0.00006 0.00005 0.00030 0.00032 0.00057 -0.00014 0.00002 -0.00030 -0.00014 0.00004 -0.00002 0.00005 -0.00001 0.00026 0.00010 0.00001 -0.00015 0.00002 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00004 0.00006 -0.00031 -0.00043 -0.00054 0.00024 0.00016 0.00047 0.00009 0.00006 0.00020 -0.00013 0.00052 0.00008 0.00022 0.00008 0.00021 0.00014 -0.00029 -0.00013 0.00005 -0.00002 -0.00008 0.00013 0.00003 0.00000 -0.00002 0.00002 0.00004 0.00001 0.00043 -0.00014 -0.00029 0.00003 -0.00004 0.00005 -0.00028 0.00036 -0.00008 0.00002 0.00027 -0.00029 0.00019 -0.00053 0.00034 0.00024 0.00004 -0.00028 -0.00022 0.00013 0.00009 0.00009 0.00051 -0.00060 0.00012 0.00025 -0.00037 0.00026 0.00000 -0.00026 0.00022 -0.00042 0.00019 0.00014 0.00005 -0.00020 0.00013 -0.00007 -0.00006 -0.00004 0.00006 -0.00003 -0.00012 0.00012 0.00000 -0.00029 -0.00015 -0.00026 -0.00013 -0.00151 0.00072 -0.00154 0.00069 0.00481 0.00388 -0.00305 -0.00398 0.00002 0.00017 -0.00023 -0.00008 -0.00011 -0.00025 0.00012 -0.00001 -0.00010 -0.00044 -0.00035 -0.00069 0.00045 0.00026 0.00030 0.00011 -0.00022 -0.00015 -0.00007 0.00000 -0.00003 0.00021 0.00011 0.00034 0.00154 -0.00079 0.00173 -0.00060 -0.00011 0.00002 -0.00029 -0.00017 -0.00054 0.00038 -0.00020 0.00072 -0.00008 0.00013 -0.00031 -0.00010 0.00003 0.00002 -0.00004 -0.00006 0.00086 0.00064 -0.00005 -0.00026 0.00006 0.00004 -0.00007 -0.00009 -0.00002 0.00000 -0.00001 0.00001 3.72086 2.40227 2.64913 2.64587 1.93897 2.63884 1.91886 1.91864 2.79021 2.71012 2.67769 2.70600 2.69395 2.68270 2.80852 2.67996 2.67555 2.06801 2.64288 2.65533 2.06739 2.69787 2.65307 2.06894 2.06766 2.68330 2.07056 2.06917 2.19699 2.06719 2.01900 2.10890 2.11194 2.06234 2.05612 2.14706 2.08000 2.08905 2.14012 2.05401 2.09591 2.12479 2.06249 2.12322 2.10887 2.05110 2.12803 2.08834 2.06681 2.10474 2.17336 2.00509 2.08343 2.06030 2.13946 2.11463 2.09844 2.07011 2.11672 2.09484 2.07163 2.10252 2.05109 2.12958 2.08476 2.09753 2.10089 2.10351 2.08729 2.09239 2.08283 2.10216 2.09820 -0.00017 3.14139 3.14155 -0.00007 -3.14135 0.00028 0.00012 -3.14144 -0.00194 3.13952 3.14156 -0.00017 0.00033 -3.14123 -3.14121 0.00042 -0.00015 3.14148 3.14139 -0.00017 -3.14145 0.00044 0.00020 -3.14110 -0.00022 3.14149 3.14134 -0.00013 -3.14150 0.00020 0.00012 -3.14136 0.00005 3.14158 -3.14158 -0.00005 3.14155 -0.00008 -0.00015 3.14141 0.00004 -3.14158 -3.14144 0.00012 3.14145 -0.00002 -0.00043 3.14129 -3.14142 0.00012 0.00023 -3.14141 -0.00002 -3.14158 3.14147 -0.00009 3.14152 -0.00002 -0.00020 3.14145 0.00007 -3.14159 -3.14150 0.00003 -0.00008 3.14157 3.14148 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000244 0.000052 0.003762 0.000813 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.175946e-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 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 11 12 12 13 14 14 15 16 16 17 11 10 7 10 19 13 25 26 6 7 9 8 12 11 10 14 13 18 15 16 20 15 17 21 22 17 23 24 1.9692 1.2715 1.4021 1.4 1.026 1.3962 1.0154 1.0153 1.4764 1.4342 1.4167 1.4319 1.4255 1.4196 1.4861 1.4181 1.416 1.0944 1.3985 1.4051 1.0941 1.4276 1.4039 1.0948 1.0942 1.4199 1.0957 1.095 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 7 7 10 13 13 25 6 6 7 5 5 8 3 3 5 6 6 10 5 5 13 2 2 3 1 1 7 6 6 16 4 4 9 8 8 17 11 11 13 12 12 17 14 14 16 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 19 19 25 26 26 7 9 9 8 12 12 5 11 11 10 14 14 13 18 18 3 8 8 7 15 15 16 20 20 9 15 15 17 21 21 13 22 22 17 23 23 16 24 24 125.8537 118.4492 115.697 120.8295 121.0077 118.1605 117.8231 122.9969 119.1799 119.6924 122.6048 117.7028 120.0756 121.7719 118.1525 121.6378 120.8273 117.5349 121.9397 119.6459 118.4144 120.5873 124.4952 114.9174 119.3645 118.0324 122.6031 121.1448 120.2322 118.623 121.2662 120.0494 118.6843 120.457 117.516 122.027 119.4404 120.1839 120.3757 120.5243 119.5892 119.8865 119.3438 120.4377 120.2185 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 19 19 7 7 19 19 25 25 26 26 7 7 9 9 6 6 9 9 6 6 7 7 5 5 12 12 5 5 8 8 3 3 5 5 6 6 14 14 6 6 10 10 5 5 18 18 1 1 7 7 6 6 20 20 4 4 9 9 8 8 21 21 12 12 23 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 7 7 7 7 10 10 10 10 13 13 13 13 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 12 12 12 12 11 11 11 11 10 10 10 10 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 5 11 5 11 2 8 2 8 9 15 9 15 8 12 8 12 3 11 3 11 13 18 13 18 10 14 10 14 16 20 16 20 1 15 1 15 2 3 2 3 17 21 17 21 4 15 4 15 13 22 13 22 17 23 17 23 11 22 11 22 16 24 16 24 14 24 14 0.0069 179.9971 180.0127 0.0029 -179.8993 -0.0252 0.095 -180.0309 -0.3865 179.6593 180.1728 0.2186 0.018 -179.9891 -179.9647 0.0283 -0.002 180.0074 179.9813 -0.0092 -179.9859 0.0502 0.0317 -179.9323 -0.0383 179.9792 179.9683 -0.0141 -179.9819 0.0199 0.0113 -179.987 0.0044 179.9874 -180.0052 -0.0222 179.9092 0.0407 -0.1078 180.0236 0.0084 -180.0002 -179.9747 0.0167 180.0224 -0.0227 -0.0132 179.9416 -179.9855 -0.0008 0.0313 -179.984 -0.0027 -180.0001 179.9955 -0.0018 179.9468 -0.0378 -0.0086 180.0068 0.0006 -180.002 -179.9905 0.0069 -0.0034 179.9992 179.994 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 280.05589999999984 AuxInfo=1/0/N:16,17,12,14,9,15,13,6,8,5,11,7,10,1,4,3,2/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:26BrO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s3s5;s6;s5;s2s3s8;s1s7;s6;s4s9;s8;s11s13;s12;s14s16;s9;s3;s12;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.942129 0.000000 3.005295 2.256022 0.000000 5.316940 7.706290 5.637521 0.000000 4.170075 4.119231 2.461294 3.738101 0.000000 5.308823 3.659628 2.854951 4.962245 1.467491 0.000000 2.834575 3.555192 1.408290 4.229772 1.418105 2.484532 0.000000 5.385728 2.407177 2.467215 6.200622 2.483684 1.409910 2.842557 0.000000 4.685872 5.521415 3.729271 2.447607 1.404784 2.515937 2.430436 3.781653 0.000000 4.403535 1.219298 1.418876 6.530330 2.902933 2.521754 2.478399 1.479468 4.306723 0.000000 1.900932 4.695481 2.439808 3.701793 2.442616 3.778500 1.413612 4.256167 2.786009 3.757461 0.000000 6.621628 4.830618 4.265641 5.243724 2.518461 1.411070 3.789161 2.425755 2.967022 3.798084 4.959909 0.000000 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22.78452 22.81537 31.48144 31.52518 41.58336 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 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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-0.0426 -11.2003 -2.6540 -4.5515 -3.5813 66.2933 -132.5983 4.9176 -13.0229 -79.9887 18.8250 33.7676 -13.7166 11.0431 13.4266 -3449.3338 -2067.7364 -128.9037 296.5723 -85.3308 142.0049 -42.2906 -19.7128 -11.4038 -968.5178 -762.6188 -414.7778 -55.8814 -48.0836 71.8741 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 0 280.05589999999984 AuxInfo=1/0/N:16,17,12,14,9,15,13,6,8,5,11,7,10,1,4,3,2/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:26BrO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s3s5;s6;s5;s2s3s8;s1s7;s6;s4s9;s8;s11s13;s12;s14s16;s9;s3;s12;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.137126 0.000000 3.167139 2.321244 0.000000 5.341264 7.816413 5.663788 0.000000 4.273118 4.212890 2.457336 3.753880 0.000000 5.424920 3.726221 2.827491 4.993439 1.476413 0.000000 2.938418 3.633759 1.402145 4.261643 1.434202 2.492663 0.000000 5.516760 2.442388 2.433438 6.250369 2.514867 1.431908 2.855209 0.000000 4.763757 5.627093 3.741541 2.450810 1.416698 2.542638 2.458703 3.828862 0.000000 4.539815 1.271453 1.400009 6.582281 2.942818 2.547796 2.495112 1.486095 4.358233 0.000000 1.969158 4.784487 2.465225 3.715754 2.448135 3.787018 1.419581 4.274787 2.794744 3.781756 0.000000 6.753341 4.887145 4.251727 5.302544 2.545540 1.425458 3.819412 2.445419 3.016060 3.827234 4.991628 0.000000 4.247728 6.433857 4.267638 1.396165 2.476807 3.843570 2.865494 4.991148 1.415996 5.211396 2.440597 4.431958 0.000000 6.868666 2.869400 3.721243 7.469713 3.821425 2.478411 4.272925 1.418097 5.019306 2.483538 5.692483 2.821639 6.281553 0.000000 2.902065 6.064958 3.754213 2.446097 2.851125 4.326906 2.471950 5.162667 2.446133 4.965669 1.398526 5.257937 1.427583 6.557865 0.000000 7.882942 5.105363 5.087507 6.687377 3.830656 2.465414 4.957000 2.818631 4.420787 4.303717 6.236008 1.405149 5.836482 2.437426 6.620982 0.000000 7.940874 4.273101 4.882636 7.664220 4.339658 2.863589 5.148356 2.449566 5.264582 3.784793 6.539086 2.453041 6.642686 1.403931 7.188312 1.419933 0.000000 5.857989 6.284551 4.629186 2.671389 2.176829 2.776963 3.451938 4.196597 1.094410 5.019699 3.889083 2.690007 2.162775 5.174280 3.432317 4.042225 5.121621 0.000000 2.639466 2.497660 1.025978 6.218376 3.376903 3.853462 2.095055 3.356938 4.550695 2.063570 2.655911 5.277517 4.842257 4.535996 4.049812 6.083659 5.783297 5.512099 0.000000 7.049523 5.864304 4.922104 4.681854 2.787901 2.190749 4.204896 3.446399 2.702846 4.729856 5.158241 1.094063 4.060497 3.915384 5.127607 2.155066 3.434029 2.013697 5.936120 0.000000 7.173518 2.493721 4.019425 8.393146 4.669389 3.450498 4.860140 2.155050 5.956071 2.633841 6.255605 3.915777 7.146011 1.094836 7.264719 3.446124 2.190882 6.202574 4.649905 5.009721 0.000000 2.981308 6.950320 4.630103 2.693018 3.945235 5.420816 3.456906 6.223833 3.443516 5.919931 2.166055 6.333558 2.194291 7.627890 1.094166 7.705329 8.281548 4.342388 4.748512 6.145796 8.301547 0.000000 8.872596 6.178733 6.157958 7.152095 4.710209 3.452782 5.934799 3.914297 5.069204 5.399329 7.152451 2.166879 6.470486 3.430502 7.400190 1.095672 2.183380 4.483281 7.162124 2.470284 4.358279 8.463526 0.000000 8.960678 4.931342 5.853915 8.716041 5.434608 3.958525 6.214304 3.444173 6.337175 4.657265 7.614418 3.443610 7.724496 2.174276 8.282994 2.186355 1.094952 6.133247 6.703710 4.332447 2.539296 9.376074 2.516981 0.000000 6.271937 8.274947 6.248425 1.015368 4.083526 5.115079 4.863866 6.473020 2.672973 7.012531 4.540820 5.144559 2.105533 7.574969 3.371368 6.468941 7.581728 2.460143 6.907520 4.354728 8.565010 3.705726 6.786725 8.587650 0.000000 5.393130 8.482727 6.244591 1.015269 4.579173 5.899895 4.860123 7.093891 3.372370 7.285224 4.047709 6.293370 2.107247 8.362396 2.659286 7.685076 8.626823 3.683609 6.672255 5.695678 9.247690 2.473805 8.165953 9.688779 1.742059 0.000000 0.5669688 0.2528767 0.1748783 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= 185 185 185 185 185 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 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= 36684 LenC2= 6605 LenP2D= 22476. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 189 RedAO= T EigKep= 2.85D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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= 184 184 184 184 184 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -697.758959622825 -697.551507279033 0.207452343792 -697.842018185047 -0.290510906014 -697.984908439793 -0.142890254746 -698.031439364198 -0.046530924405 -698.037033046294 -0.005593682096 -698.037986072936 -0.000953026641 -698.038060181812 -0.000074108876 -698.038070530802 -0.000010348990 -698.038071953462 -0.000001422660 -698.038072086800 -0.000000133338 -698.038072100236 -0.000000013436 -698.038072100978 -0.000000000742 -698.038072101193 -0.000000000215 -698.038072101173 0.000000000020 -698.038072101203 -0.000000000029 -698.038072101 16 6.864436587228e+02 -3.770547201383e+03 1.310880602618e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=164757428. IVT= 128033 IEndB= 128033 NGot= 939524096 MDV= 778196074 LenX= 778196074 LenY= 778159912 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= 17955 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.83615995e-01 -2.15760017e+00 4.07881282e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.016867331 0.020852215 0.000007474 0.047176501 0.058013807 0.001124048 0.009800271 -0.025377639 -0.000523149 0.004705664 0.008294574 0.007783146 0.005254403 -0.000311182 0.000519527 -0.011474044 -0.001436377 0.000090898 0.001462188 0.016650227 0.000271987 0.000601220 0.007953304 0.000022435 -0.000976107 -0.002544099 0.000123304 -0.045852330 -0.033855664 -0.000716348 0.012412630 -0.004495052 0.000621305 -0.005011964 -0.005479551 -0.000150640 -0.008802577 -0.012243654 -0.005836432 0.004657870 0.011172200 0.000184816 -0.007532902 -0.007309657 -0.000128056 0.003865816 -0.010953018 -0.000097552 0.010426332 -0.000682928 0.000085358 -0.002094039 -0.002300616 -0.000256420 0.001986397 -0.003297818 0.000116513 0.000910347 -0.002819359 -0.000020108 -0.001664570 0.000756411 -0.000014946 -0.002596546 0.000452720 -0.000197930 0.001058523 -0.003245986 -0.000056962 0.004073178 -0.000263404 0.000021619 0.005820390 -0.010252272 -0.001481945 -0.011339319 0.002722817 -0.001491942 0.058013807 0.012561934 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -698.050749108210 -698.050835333364 -0.000086225154 -698.050825782526 0.000009550839 -698.050836936370 -0.000011153845 -698.050837026791 -0.000000090421 -698.050837106365 -0.000000079574 -698.050837108734 -0.000000002370 -698.050837108809 -0.000000000075 -698.050837108856 -0.000000000047 -698.050837108841 0.000000000015 -698.050837109 10 6.857734586573e+02 -3.749186908487e+03 1.300634528146e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=164757428. IVT= 128033 IEndB= 128033 NGot= 939524096 MDV= 778196074 LenX= 778196074 LenY= 778159912 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= 17955 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.729369 -14.046159 -14.022886 -10.002523 -9.973735 -9.970371 -9.969731 -9.939209 -9.938125 -9.927110 -9.926112 -9.921456 -9.919668 -9.916983 -9.916671 -9.913495 -0.947012 -0.876964 -0.856717 -0.797127 -0.792091 -0.758562 -0.715695 -0.699737 -0.678820 -0.671399 -0.604304 -0.592709 -0.578316 -0.543317 -0.518147 -0.512158 -0.495093 -0.482365 -0.463737 -0.436183 -0.417896 -0.407160 -0.402242 -0.401768 -0.393501 -0.385630 -0.376570 -0.359843 -0.351655 -0.340152 -0.337579 -0.316428 -0.314670 -0.309126 -0.292559 -0.272078 -0.261233 -0.238633 -0.233242 -0.215119 -0.204994 -0.175876 -0.083915 -0.071812 -0.060441 -0.036530 -0.015006 0.021312 0.031269 0.043322 0.048745 0.053146 0.077908 0.078860 0.087706 0.100847 0.111298 0.127227 0.131658 0.142619 0.147926 0.161133 0.166124 0.178057 0.190642 0.198729 0.201884 0.208131 0.226404 0.234856 0.243648 0.249954 0.250650 0.265808 0.273570 0.279293 0.283791 0.287956 0.310799 0.313210 0.315663 0.328049 0.331506 0.335844 0.339290 0.355333 0.359723 0.364600 0.368812 0.371952 0.381496 0.384416 0.386727 0.388009 0.393968 0.402898 0.420536 0.420989 0.426812 0.434901 0.438370 0.447770 0.458235 0.477704 0.482076 0.487863 0.504836 0.509828 0.524129 0.528042 0.547796 0.554953 0.579058 0.598560 0.603973 0.618425 0.640341 0.655467 0.658519 0.670060 0.681588 0.705515 0.714259 0.729964 0.775516 0.804306 0.818433 0.843911 0.856933 0.866578 0.880377 0.902725 0.915971 0.933944 0.960161 0.973110 0.987069 1.012273 1.024369 1.047570 1.053636 1.091112 1.100323 1.144126 1.147113 1.168685 1.178191 1.242133 1.264417 1.275363 1.319131 1.367618 1.430568 1.475101 1.506350 1.724882 7.995453 22.237636 22.440773 22.502860 22.550427 22.571895 22.576421 22.631551 22.663618 22.680126 22.712446 22.735389 22.766823 22.796601 31.475316 31.514877 41.581346 29.117579 22.043504 22.047108 15.955884 15.956101 15.956863 15.954002 15.953382 15.953381 15.953796 15.952339 15.955396 15.954140 15.953268 15.955502 15.953990 2.359345 2.051491 1.871436 1.555680 1.319175 1.158310 1.471557 1.652205 1.763873 1.612470 1.519537 1.576550 1.649087 1.467909 1.544842 1.331405 1.397670 1.526218 1.322273 1.441229 1.393263 1.482527 1.088139 1.398463 1.230526 1.356091 1.601160 1.112368 2.019579 1.457429 1.067901 1.508690 1.282959 1.571707 0.962777 0.785290 1.279833 1.207383 1.491104 1.283476 2.383448 1.714122 1.501959 1.542336 1.483115 1.628057 1.609493 1.922803 0.723095 0.635405 0.276869 0.689828 1.257475 1.731522 1.277208 1.237599 1.344675 1.198941 1.571735 2.078209 1.512207 1.621312 1.439771 1.332951 1.481750 1.216610 1.486425 1.307169 2.053049 1.594621 1.196659 1.247844 1.147526 1.572702 1.573132 1.316398 1.800562 1.286568 1.436860 1.341932 1.639307 2.125126 1.693506 1.634736 1.461366 1.743933 1.437918 1.754595 1.697116 1.452174 2.438882 2.176336 1.827899 1.504010 1.850065 2.608161 1.460561 1.930280 2.282005 1.343029 2.061202 2.296274 1.544171 1.417248 2.462851 2.063299 1.607006 2.657115 2.395800 1.623415 1.786904 2.238226 2.699019 2.509621 2.546778 2.681185 2.821979 2.252239 2.691463 2.033399 2.285734 2.717799 2.466554 2.108713 2.549771 2.594624 2.498965 2.662429 2.744442 2.558409 2.580043 3.062874 2.607727 2.917780 2.916794 2.877960 2.870783 2.813258 2.979437 2.754682 2.957990 2.989869 2.596962 2.945806 2.702168 2.867262 2.773314 2.990446 2.783291 2.786615 2.961344 3.402328 3.011949 3.418310 3.362941 5.215488 3.529116 57.407762 57.405189 57.410141 57.399778 57.403862 57.402524 57.404334 57.401887 57.398271 57.398316 57.396414 57.385478 57.378081 80.071841 80.071369 105.842625 6.857734586573D+02 PT1544.700S 2018-03-25T21:07:45.000+02:00 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 O N N C C C C C C C C C C C C C H H H H H H H H H 0.034218 -0.227485 -0.474121 -0.641965 0.365033 0.304113 0.452491 0.103110 -0.590557 0.000580 -0.443085 -0.362966 0.422411 -0.358534 -0.444599 -0.249806 -0.236977 0.219801 0.327420 0.222451 0.276714 0.249511 0.233609 0.239252 0.288865 0.290514 0.00000 -9.97037 -9.96973 -9.93921 -9.93812 -9.92711 -9.92611 -9.92146 -9.91967 -9.91698 -9.91667 -9.91350 -0.94701 -0.87696 -0.85672 -0.79713 -0.79209 -0.75856 -0.71569 -0.69974 -0.67882 -0.67140 -0.60430 -0.59271 -0.57832 -0.54332 -0.51815 -0.51216 -0.49509 -0.48236 -0.46374 -0.43618 -0.41790 -0.40716 -0.40224 -0.40177 -0.39350 -0.38563 -0.37657 -0.35984 -0.35165 -0.34015 -0.33758 -0.31643 -0.31467 -0.30913 -0.29256 -0.27208 -0.26123 -0.23863 -0.23324 -0.21512 -0.20499 -0.17588 -0.08391 -0.07181 -0.06044 -0.03653 -0.01501 0.02131 0.03127 0.04332 0.04875 0.05315 0.07791 0.07886 0.08771 0.10085 0.11130 0.12723 0.13166 0.14262 0.14793 0.16113 0.16612 0.17806 0.19064 0.19873 0.20188 0.20813 0.22640 0.23486 0.24365 0.24995 0.25065 0.26581 0.27357 0.27929 0.28379 0.28796 0.31080 0.31321 0.31566 0.32805 0.33151 0.33584 0.33929 0.35533 0.35972 0.36460 0.36881 0.37195 0.38150 0.38442 0.38673 0.38801 0.39397 0.40290 0.42054 0.42099 0.42681 0.43490 0.43837 0.44777 0.45823 0.47770 0.48208 0.48786 0.50484 0.50983 0.52413 0.52804 0.54780 0.55495 0.57906 0.59856 0.60397 0.61843 0.64034 0.65547 0.65852 0.67006 0.68159 0.70552 0.71426 0.72996 0.77552 0.80431 0.81843 0.84391 0.85693 0.86658 0.88038 0.90273 0.91597 0.93394 0.96016 0.97311 0.98707 1.01227 1.02437 1.04757 1.05364 1.09111 1.10032 1.14413 1.14711 1.16868 1.17819 1.24213 1.26442 1.27536 1.31913 1.36762 1.43057 1.47510 1.50635 1.72488 7.99545 22.23764 22.44077 22.50286 22.55043 22.57190 22.57642 22.63155 22.66362 22.68013 22.71245 22.73539 22.76682 22.79660 31.47532 31.51488 41.58135 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.72937 -14.04616 -14.02289 -10.00252 -9.97373 -9.97037 -9.96973 -9.93921 -9.93812 -9.92711 -9.92611 -9.92146 -9.91967 -9.91698 -9.91667 -9.91350 -0.94701 -0.87696 -0.85672 -0.79713 -0.79209 -0.75856 -0.71569 -0.69974 -0.67882 -0.67140 -0.60430 -0.59271 -0.57832 -0.54332 -0.51815 -0.51216 -0.49509 -0.48236 -0.46374 -0.43618 -0.41790 -0.40716 -0.40224 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2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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|25 H 1S|2S|26 H 1S|2S 1.21460 0.78853 1.29279 1.00408 1.36273 0.47817 0.23525 0.55685 0.02003 0.01114 0.02096 1.13251 0.85919 0.97126 0.86459 1.22535 1.10888 1.04191 0.38746 0.28461 0.38800 1.15914 0.83105 0.82476 0.76208 0.98219 0.99349 1.14891 0.11760 0.15281 0.46145 1.15901 0.83144 0.80871 0.75792 0.96738 0.95769 1.23396 0.21638 0.20983 0.57182 1.17429 0.81379 0.74845 0.45938 0.91285 0.90452 0.80324 -0.16419 -0.23020 0.22325 1.17435 0.81375 0.75109 0.46848 0.90551 0.92645 0.77060 -0.15985 -0.15844 0.21512 1.17426 0.81390 0.75264 0.33264 0.88743 0.87167 0.84794 -0.19564 -0.10061 0.18439 1.17431 0.81380 0.74903 0.50014 0.93003 0.89611 0.79238 -0.10351 -0.10115 0.23630 1.17423 0.81404 0.73613 0.58842 0.90023 0.92885 0.82514 0.17604 0.22751 0.26767 1.17448 0.81392 0.78647 0.23032 0.83636 0.91325 0.75544 0.19958 0.13168 0.17633 1.17445 0.81392 0.73335 0.74312 0.90406 0.78175 0.85649 0.06604 0.05623 0.28940 1.17435 0.81400 0.75023 0.55007 0.92873 0.92622 0.76582 0.06856 0.13936 0.24650 1.17440 0.81403 0.76416 0.31268 0.90925 0.86680 0.79135 -0.21903 -0.17625 0.18508 1.17439 0.81397 0.75518 0.57465 0.92383 0.95614 0.72910 0.09862 0.10852 0.21607 1.17429 0.81407 0.74359 0.56990 0.93532 0.88915 0.81824 0.18447 0.11851 0.24151 1.17442 0.81409 0.75602 0.53626 0.92129 0.93793 0.74121 0.01442 0.10524 0.24071 1.17440 0.81414 0.75458 0.54065 0.94325 0.91379 0.75074 0.14550 -0.04114 0.24338 0.51732 0.26704 0.48208 0.18307 0.51922 0.26066 0.50883 0.21134 0.51139 0.24273 0.51576 0.25459 0.51519 0.24913 0.49475 0.19427 0.49470 0.19135 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 O N N C C C C C C C C C C C C C H H H H H H H H H 0.014873 -0.263776 -0.433486 -0.714147 0.354611 0.292946 0.431387 0.112564 -0.638252 -0.017813 -0.418801 -0.363842 0.577535 -0.350464 -0.489029 -0.241586 -0.239291 0.215635 0.334853 0.220124 0.279829 0.245879 0.229644 0.235680 0.310975 0.313953 0.00000 -1.29642015e+00 -2.52825453e+00 -5.99923720e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2952 -6.4262 -0.0152 7.2218 -88.7365 -101.3301 -113.7140 -0.5743 0.0483 0.0375 12.5237 -0.0699 -12.4538 -0.5743 0.0483 0.0375 51.9734 -151.0661 -0.0466 -23.3175 -96.1651 -0.2161 34.3848 -15.1851 -0.1755 -0.1766 -3497.8682 -2092.2927 -129.0396 353.9494 1.0203 177.2913 0.4541 0.3308 0.0672 -965.9555 -790.0136 -422.9946 0.6253 0.5864 76.6558 0 -698.0508371 5.393E-9 1.039E-4 9.3110729,-0.0519806,-9.2590923,-0.426956,0.0359054,0.0278754 C01 [X(C13H9Br1N2O1)] -1.2964201 -2.5282545 -0.0059992 @ 0.000026072 -0.000034571 -0.000000682 -0.000159633 -0.000160232 -0.000123128 -0.000155776 -0.000364100 -0.000071855 -0.000115831 -0.000054297 -0.000091613 0.000045677 0.000136021 0.000006426 -0.000088822 0.000052004 0.000004338 0.000146150 0.000070056 -0.000012731 -0.000099354 -0.000085598 -0.000096116 -0.000214137 -0.000189335 -0.000002649 0.000249290 0.000387814 0.000298886 -0.000000546 0.000178792 -0.000023313 0.000087847 -0.000006175 0.000011573 0.000232273 -0.000044519 0.000047629 0.000008154 0.000005486 -0.000014180 -0.000040642 -0.000003711 0.000008089 -0.000029672 -0.000034674 -0.000005168 0.000051523 0.000019941 0.000010453 -0.000016297 0.000031904 -0.000022385 -0.000035543 0.000071411 0.000007571 0.000034309 0.000007866 0.000001629 0.000004912 -0.000000491 0.000002520 0.000007553 0.000001778 0.000002963 0.000011434 -0.000009213 -0.000000687 0.000005354 -0.000004949 0.000000278 0.000013595 0.000014260 0.000038502 0.000032112 0.000014532 0.000023648 280.05589999999984 AuxInfo=1/0/N:16,17,12,14,9,15,13,6,8,5,11,7,10,1,4,3,2/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:26BrO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s3s5;s6;s5;s2s3s8;s1s7;s6;s4s9;s8;s11s13;s12;s14s16;s9;s3;s12;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000278039 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H9BrN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.05589999999984 0 1 AuxInfo=1/0/N:16,17,12,14,9,15,13,6,8,5,11,7,10,1,4,3,2/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:26BrO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s3s5;s6;s5;s2s3s8;s1s7;s6;s4s9;s8;s11s13;s12;s14s16;s9;s3;s12;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1401.inp" -scrdir="/scratch/" chk=000278039-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 000278039 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 1.0078250 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 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| 0.000385 0.000107 0.005927 0.001256 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.398909e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1064.7280980681 189 439 189 58 58 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 0 280.05589999999984 AuxInfo=1/0/N:16,17,12,14,9,15,13,6,8,5,11,7,10,1,4,3,2/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:26BrO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s3s5;s6;s5;s2s3s8;s1s7;s6;s4s9;s8;s11s13;s12;s14s16;s9;s3;s12;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.137126 0.000000 3.167140 2.321243 0.000000 5.341264 7.816413 5.663788 0.000000 4.273117 4.212889 2.457335 3.753880 0.000000 5.424920 3.726221 2.827490 4.993439 1.476413 0.000000 2.938419 3.633759 1.402146 4.261642 1.434201 2.492662 0.000000 5.516760 2.442388 2.433437 6.250368 2.514866 1.431908 2.855209 0.000000 4.763757 5.627092 3.741541 2.450811 1.416698 2.542637 2.458703 3.828861 0.000000 4.539815 1.271453 1.400008 6.582281 2.942818 2.547796 2.495113 1.486096 4.358233 0.000000 1.969159 4.784488 2.465226 3.715754 2.448135 3.787018 1.419582 4.274787 2.794744 3.781756 0.000000 6.753341 4.887145 4.251726 5.302545 2.545541 1.425458 3.819412 2.445418 3.016060 3.827234 4.991629 0.000000 4.247728 6.433857 4.267638 1.396165 2.476807 3.843569 2.865494 4.991148 1.415997 5.211396 2.440596 4.431958 0.000000 6.868665 2.869400 3.721243 7.469714 3.821425 2.478411 4.272925 1.418098 5.019306 2.483538 5.692483 2.821640 6.281553 0.000000 2.902065 6.064957 3.754213 2.446096 2.851124 4.326905 2.471949 5.162666 2.446133 4.965669 1.398525 5.257937 1.427583 6.557865 0.000000 7.882942 5.105363 5.087507 6.687377 3.830656 2.465414 4.957000 2.818631 4.420787 4.303717 6.236009 1.405149 5.836482 2.437427 6.620982 0.000000 7.940874 4.273101 4.882636 7.664221 4.339658 2.863590 5.148356 2.449566 5.264582 3.784794 6.539087 2.453041 6.642687 1.403931 7.188312 1.419934 0.000000 5.857989 6.284550 4.629185 2.671390 2.176829 2.776962 3.451938 4.196596 1.094410 5.019699 3.889083 2.690007 2.162775 5.174280 3.432317 4.042224 5.121621 0.000000 2.639466 2.497660 1.025979 6.218376 3.376903 3.853462 2.095055 3.356938 4.550695 2.063569 2.655912 5.277518 4.842257 4.535995 4.049812 6.083659 5.783297 5.512099 0.000000 7.049524 5.864304 4.922104 4.681855 2.787902 2.190749 4.204897 3.446399 2.702846 4.729856 5.158241 1.094063 4.060497 3.915384 5.127607 2.155066 3.434029 2.013697 5.936121 0.000000 7.173518 2.493720 4.019424 8.393146 4.669388 3.450498 4.860139 2.155050 5.956070 2.633841 6.255605 3.915777 7.146011 1.094836 7.264718 3.446124 2.190883 6.202574 4.649904 5.009721 0.000000 2.981308 6.950320 4.630103 2.693017 3.945234 5.420815 3.456906 6.223833 3.443516 5.919932 2.166055 6.333558 2.194290 7.627890 1.094167 7.705329 8.281548 4.342388 4.748513 6.145797 8.301546 0.000000 8.872596 6.178733 6.157958 7.152095 4.710209 3.452783 5.934799 3.914297 5.069204 5.399330 7.152450 2.166879 6.470486 3.430503 7.400190 1.095672 2.183381 4.483280 7.162124 2.470283 4.358280 8.463525 0.000000 8.960678 4.931342 5.853914 8.716041 5.434607 3.958525 6.214304 3.444173 6.337174 4.657265 7.614418 3.443609 7.724496 2.174276 8.282994 2.186355 1.094952 6.133246 6.703710 4.332446 2.539297 9.376074 2.516981 0.000000 6.271937 8.274947 6.248425 1.015369 4.083526 5.115078 4.863866 6.473019 2.672973 7.012532 4.540820 5.144559 2.105533 7.574969 3.371368 6.468940 7.581728 2.460143 6.907520 4.354728 8.565009 3.705727 6.786724 8.587649 0.000000 5.393131 8.482727 6.244592 1.015269 4.579174 5.899895 4.860123 7.093891 3.372371 7.285225 4.047709 6.293370 2.107247 8.362396 2.659286 7.685076 8.626823 3.683609 6.672256 5.695678 9.247690 2.473805 8.165953 9.688779 1.742059 0.000000 C13H9BrN2O 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 0 280.05589999999984 AuxInfo=1/0/N:16,17,12,14,9,15,13,6,8,5,11,7,10,1,4,3,2/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:26BrO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s3s5;s6;s5;s2s3s8;s1s7;s6;s4s9;s8;s11s13;s12;s14s16;s9;s3;s12;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5669688 0.2528767 0.1748783 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= 36684 LenC2= 6605 LenP2D= 22476. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 189 RedAO= T EigKep= 2.85D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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= 185 185 185 185 185 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -697.778681574723 -697.092130452515 0.686551122209 -697.700652202547 -0.608521750033 -697.948595828357 -0.247943625809 -698.036138176148 -0.087542347792 -698.046007573283 -0.009869397134 -698.050421844081 -0.004414270798 -698.050846759660 -0.000424915579 -698.050923429197 -0.000076669537 -698.050933126672 -0.000009697475 -698.050934179269 -0.000001052596 -698.050934754914 -0.000000575646 -698.050934818357 -0.000000063442 -698.050934838141 -0.000000019784 -698.050934838353 -0.000000000213 -698.050934838435 -0.000000000082 -698.050934838463 -0.000000000028 -698.050934838 17 6.857726674469e+02 -3.749185104773e+03 1.300633404420e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=164757736. IVT= 128341 IEndB= 128341 NGot= 939524096 MDV= 778195766 LenX= 778195766 LenY= 778159604 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= 17955 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= 939523643 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=164637399. 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= 17955 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= 9.38D-15 1.23D-09 XBig12= 8.04D+02 1.81D+01. AX will form 79 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.38D-15 1.23D-09 XBig12= 1.71D+02 1.88D+00. 78 vectors produced by pass 2 Test12= 9.38D-15 1.23D-09 XBig12= 1.08D+00 1.11D-01. 78 vectors produced by pass 3 Test12= 9.38D-15 1.23D-09 XBig12= 8.79D-04 2.94D-03. 67 vectors produced by pass 4 Test12= 9.38D-15 1.23D-09 XBig12= 1.87D-07 3.42D-05. 16 vectors produced by pass 5 Test12= 9.38D-15 1.23D-09 XBig12= 1.76D-11 3.70D-07. 2 vectors produced by pass 6 Test12= 9.38D-15 1.23D-09 XBig12= 3.94D-15 7.30D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 398 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.016 -15.481 224.109 0.020 -0.014 63.947 530.321 -49.159 519.642 0.036 -0.036 95.170 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1640.800S 2018-03-25T21:14:45.000+02:00 -18.72938 -14.04618 -14.02289 -10.00254 -9.97375 -9.97038 -9.96975 -9.93924 -9.93815 -9.92712 -9.92614 -9.92148 -9.91969 -9.91700 -9.91669 -9.91352 -0.94702 -0.87697 -0.85672 -0.79714 -0.79210 -0.75857 -0.71570 -0.69975 -0.67883 -0.67141 -0.60432 -0.59272 -0.57832 -0.54333 -0.51816 -0.51217 -0.49510 -0.48237 -0.46375 -0.43619 -0.41791 -0.40717 -0.40226 -0.40178 -0.39351 -0.38564 -0.37658 -0.35986 -0.35166 -0.34016 -0.33760 -0.31644 -0.31467 -0.30914 -0.29256 -0.27208 -0.26124 -0.23864 -0.23325 -0.21512 -0.20500 -0.17588 -0.08392 -0.07183 -0.06045 -0.03655 -0.01502 0.02130 0.03128 0.04333 0.04884 0.05313 0.07790 0.07886 0.08769 0.10081 0.11127 0.12721 0.13163 0.14261 0.14790 0.16110 0.16606 0.17801 0.19051 0.19867 0.20185 0.20805 0.22633 0.23485 0.24360 0.24971 0.25061 0.26574 0.27351 0.27917 0.28373 0.28776 0.31066 0.31317 0.31564 0.32806 0.33147 0.33580 0.33922 0.35534 0.35972 0.36461 0.36877 0.37189 0.38147 0.38436 0.38671 0.38791 0.39388 0.40289 0.42048 0.42088 0.42676 0.43488 0.43836 0.44776 0.45825 0.47776 0.48206 0.48781 0.50482 0.50980 0.52413 0.52799 0.54781 0.55498 0.57905 0.59858 0.60395 0.61847 0.64033 0.65547 0.65853 0.67003 0.68162 0.70551 0.71430 0.72996 0.77554 0.80427 0.81843 0.84387 0.85692 0.86659 0.88039 0.90272 0.91596 0.93391 0.96017 0.97309 0.98698 1.01222 1.02429 1.04758 1.05359 1.09094 1.10034 1.14408 1.14706 1.16860 1.17818 1.24212 1.26443 1.27526 1.31910 1.36754 1.43057 1.47509 1.50636 1.72488 7.99544 22.23762 22.44075 22.50284 22.55041 22.57188 22.57640 22.63153 22.66360 22.68010 22.71243 22.73537 22.76680 22.79658 31.47531 31.51486 41.58133 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 O N N C C C C C C C C C C C C C H H H H H H H H H 0.014869 -0.263760 -0.433216 -0.714131 0.354829 0.292554 0.430687 0.112353 -0.638068 -0.017936 -0.418716 -0.363599 0.577670 -0.350300 -0.489080 -0.241580 -0.239209 0.215662 0.334859 0.220137 0.279819 0.245905 0.229662 0.235666 0.310976 0.313947 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 O N N C C C C C C C C C C C C C 0.014869 -0.263760 -0.098357 -0.089207 0.354829 0.292554 0.430687 0.112353 -0.422406 -0.017936 -0.418716 -0.143462 0.577670 -0.070482 -0.243175 -0.011918 -0.003542 0.00000 -3.37748620e-01 2.82098564e+00 5.99812029e-03 2.75015645e+02 -1.54807278e+01 2.24108947e+02 1.95993344e-02 -1.35454854e-02 6.39472462e+01 -0.0007 -0.0001 0.0004 4.1598 9.4206 11.7047 43.6249 86.0695 127.5051 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 43.6187 86.0575 127.5044 135.5258 161.4996 191.5917 207.7778 238.7831 247.0048 308.4927 330.4658 358.4543 381.8908 382.9618 392.7759 422.5357 465.9894 474.2928 495.9037 555.0430 578.6515 609.0435 631.5731 649.9540 652.6278 732.9533 734.8865 744.7628 780.2883 785.4980 792.3959 846.2538 861.7787 871.7612 891.7711 919.8330 977.0116 1007.9814 1024.5397 1042.7851 1051.7763 1085.5732 1135.4665 1173.9967 1190.4265 1252.9067 1263.7438 1277.3851 1321.9195 1328.0845 1377.5910 1392.0907 1412.6876 1440.5453 1445.8519 1488.6627 1501.9430 1555.7203 1576.2395 1610.5697 1625.9819 1640.5414 1649.7246 3131.2500 3144.8893 3149.9915 3157.9996 3160.0765 3170.9388 3489.0037 3570.9144 3710.4428 8.1027 4.7991 13.4403 6.3138 4.3547 5.1007 4.4205 10.9543 4.2496 7.9678 1.0427 1.2269 5.9246 6.2524 6.1506 3.1999 4.0387 6.4751 5.6838 3.7722 6.5118 2.8270 7.1908 2.3534 5.8375 6.0915 2.8087 1.5378 7.6002 1.7518 2.7462 1.4986 4.8702 2.1704 1.5169 6.9266 1.3787 1.3409 2.4065 2.0396 1.7790 3.0482 2.2894 1.1939 1.4635 1.8985 1.5903 2.5627 2.8037 2.2897 4.9156 7.8287 2.9814 3.0071 2.9055 3.6706 4.2552 7.0936 6.3289 5.7842 6.5263 1.4731 2.9260 1.0858 1.0905 1.0897 1.0927 1.0933 1.1001 1.0761 1.0451 1.1041 0.0091 0.0209 0.1287 0.0683 0.0669 0.1103 0.1124 0.3680 0.1528 0.4468 0.0671 0.0929 0.5091 0.5403 0.5591 0.3366 0.5167 0.8582 0.8235 0.6847 1.2847 0.6178 1.6900 0.5858 1.4649 1.9281 0.8937 0.5026 2.7264 0.6368 1.0159 0.6323 2.1310 0.9718 0.7107 3.4530 0.7754 0.8027 1.4883 1.3067 1.1595 2.1165 1.7391 0.9695 1.2220 1.7559 1.4964 2.4637 2.8866 2.3795 5.4963 8.9387 3.5056 3.6766 3.5787 4.7927 5.6556 10.1154 9.2645 8.8400 10.1659 2.3359 4.6919 6.2724 6.3543 6.3705 6.4204 6.4323 6.5170 7.7180 7.8518 8.9559 0.5822 1.1129 0.1417 0.0775 0.6882 8.3844 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