Gaussian 09 GINC-KIMIK2031 CBGUSER 000242827 EM64L-G09RevD.01 16-Jan-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 224.99410319999987 0 1 AuxInfo=1/0/N:12,10,9,6,11,8,7,5,1,2,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:19BrFO1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s5;s2s5;s1s6;s7;s8s9;s3s4;s11;s6;s4;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14200.inp" -scrdir="/scratch/" chk=000242827.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 000242827 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 19 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 4 5 5 6 6 7 8 9 9 10 11 12 12 12 8 7 11 5 11 14 6 7 8 13 9 10 10 15 16 12 17 18 19 1.9116 1.337 1.2121 1.4234 1.4196 1.0224 1.4074 1.4197 1.3951 1.1019 1.3927 1.3956 1.399 1.0915 1.0906 1.5017 1.0987 1.1046 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 4 4 6 5 5 8 2 2 5 1 1 6 7 7 10 8 8 9 3 3 4 11 11 11 17 17 18 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 12 12 12 11 14 14 6 7 7 8 13 13 5 9 9 6 10 10 10 15 15 9 16 16 4 12 12 17 18 19 18 19 19 125.6868 116.2144 118.0988 122.66 120.0066 117.3335 119.5805 119.8649 120.5545 119.6861 117.5951 122.7188 118.7195 118.8 122.4805 119.0543 120.6837 120.262 118.8325 121.1708 119.9968 122.4214 124.3024 113.2761 112.7306 109.6387 112.7273 106.6727 108.0491 106.6721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 14 14 5 5 14 14 4 4 7 7 4 4 6 6 5 5 13 13 2 2 5 5 1 1 6 6 7 7 15 15 3 3 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 6 7 6 7 3 12 3 12 8 13 8 13 2 9 2 9 1 10 1 10 10 15 10 15 9 16 9 16 8 16 8 16 17 18 19 17 18 19 0.019 -179.9831 -179.9889 0.009 -0.0016 -180.0 -179.9935 0.0081 179.9965 -0.0047 -0.0015 179.9973 0.0039 -179.9962 -179.9981 0.0018 -179.9995 0.0003 0.0017 -179.9985 179.999 -0.0007 -0.0009 179.9994 -179.9996 0.0005 0.0006 -179.9993 -0.0003 179.9996 179.9994 -0.0007 118.6848 0.0143 -118.6533 -61.3169 -179.9873 61.345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 114 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 19 19 19 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= 3655 NPrTT= 18594 LenC2= 3477 LenP2D= 12261. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 135 RedAO= T EigKep= 4.78D-04 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00744 0.01019 0.01382 0.01408 0.01432 0.01757 0.01927 0.02015 0.02072 0.02113 0.02123 0.02138 0.02150 0.02151 0.07170 0.07489 0.13682 0.15502 0.16000 0.16000 0.16002 0.16035 0.16083 0.18183 0.19781 0.22647 0.23266 0.23733 0.24773 0.24984 0.25076 0.25242 0.31786 0.33180 0.33294 0.33829 0.33949 0.34628 0.34779 0.35604 0.39432 0.40640 0.41922 0.43936 0.44494 0.45524 0.46108 0.47150 0.49340 0.54188 0.90289 RFO step: Lambda=-7.10376310D-07. 1 2 0.00054536 0.00000023 0.00000031 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.70752 2.68303 2.38824 2.67060 2.64949 1.93509 2.68503 2.68071 2.66214 2.06086 2.63691 2.66511 2.67444 2.06599 2.06396 2.88507 2.08933 2.07668 2.08933 2.23087 2.00625 2.04606 2.17878 2.05222 2.05219 2.07222 2.07675 2.13421 2.03868 2.08662 2.15789 2.06352 2.07273 2.14693 2.07110 2.09373 2.11835 2.06604 2.11485 2.10230 2.14890 2.15071 1.98357 1.94082 1.89551 1.94079 1.89965 1.88668 1.89964 -0.00001 3.14159 -3.14157 0.00002 -0.00001 -3.14158 3.14155 -0.00002 -3.14156 0.00005 0.00003 -3.14154 -0.00002 3.14157 3.14157 -0.00002 3.14158 -0.00002 -0.00003 3.14155 3.14159 0.00000 0.00000 -3.14159 3.14158 0.00000 0.00000 -3.14158 0.00001 3.14159 -3.14159 -0.00001 2.09007 0.00020 -2.08965 -1.05155 -3.14142 1.05192 0.00001 0.00009 -0.00047 0.00010 0.00010 -0.00001 0.00004 0.00003 0.00007 -0.00002 0.00015 0.00011 0.00004 -0.00002 0.00005 -0.00008 0.00003 0.00007 0.00003 0.00000 -0.00008 0.00008 0.00010 -0.00004 -0.00007 0.00006 -0.00002 -0.00003 0.00004 -0.00012 0.00008 0.00002 0.00000 -0.00002 -0.00006 0.00006 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00013 0.00000 0.00013 -0.00008 -0.00012 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00004 0.00023 -0.00005 -0.00002 -0.00021 0.00001 0.00014 -0.00017 -0.00007 0.00004 -0.00012 -0.00014 0.00013 -0.00009 -0.00003 -0.00021 -0.00005 -0.00004 -0.00005 -0.00029 -0.00011 0.00041 0.00006 0.00009 -0.00016 0.00004 -0.00006 0.00002 -0.00006 -0.00019 0.00025 0.00005 -0.00003 -0.00002 -0.00020 0.00013 0.00007 0.00009 -0.00012 0.00003 -0.00004 -0.00022 0.00026 0.00018 -0.00019 0.00018 -0.00006 -0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00008 -0.00009 0.00000 0.00008 -0.00008 -0.00008 -0.00055 0.00028 0.00039 -0.00003 -0.00002 0.00018 0.00016 -0.00006 0.00041 0.00030 -0.00001 -0.00002 0.00016 -0.00020 0.00011 0.00027 0.00011 0.00015 -0.00048 0.00032 0.00039 -0.00015 -0.00024 0.00021 -0.00003 -0.00018 0.00024 -0.00046 0.00021 0.00004 0.00002 -0.00006 -0.00014 0.00027 -0.00013 0.00002 0.00015 -0.00016 -0.00006 0.00007 -0.00001 0.00084 0.00001 0.00085 -0.00060 -0.00057 -0.00059 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00026 -0.00005 0.00016 -0.00021 0.00001 0.00022 -0.00004 0.00015 -0.00060 0.00026 0.00018 -0.00002 0.00012 0.00001 0.00009 -0.00003 0.00030 0.00016 0.00012 -0.00011 0.00013 -0.00040 0.00006 0.00023 0.00006 -0.00014 -0.00059 0.00073 0.00045 -0.00005 -0.00040 0.00025 -0.00009 -0.00015 0.00018 -0.00065 0.00046 0.00009 -0.00001 -0.00008 -0.00034 0.00040 -0.00006 0.00011 0.00002 -0.00013 -0.00010 -0.00015 0.00025 0.00102 -0.00017 0.00103 -0.00066 -0.00063 -0.00066 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00035 -0.00005 0.00025 -0.00029 0.00000 0.00030 3.70748 2.68319 2.38764 2.67086 2.64967 1.93507 2.68515 2.68072 2.66223 2.06083 2.63721 2.66527 2.67456 2.06588 2.06409 2.88467 2.08939 2.07691 2.08939 2.23073 2.00567 2.04679 2.17923 2.05216 2.05179 2.07247 2.07666 2.13406 2.03886 2.08597 2.15835 2.06361 2.07273 2.14685 2.07076 2.09412 2.11830 2.06615 2.11487 2.10217 2.14880 2.15056 1.98382 1.94185 1.89534 1.94181 1.89900 1.88604 1.89899 -0.00002 3.14158 -3.14158 0.00001 0.00001 3.14158 3.14157 -0.00004 -3.14156 0.00005 0.00003 -3.14154 -0.00002 3.14157 3.14157 -0.00002 3.14158 -0.00002 -0.00003 3.14155 -3.14159 0.00001 0.00000 -3.14159 3.14158 0.00000 0.00000 -3.14158 0.00001 3.14159 -3.14159 -0.00001 2.08973 0.00015 -2.08940 -1.05184 -3.14142 1.05222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000468 0.000071 0.002780 0.000545 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.736790e-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 1 2 3 4 4 4 5 5 6 6 7 8 9 9 10 11 12 12 12 8 7 11 5 11 14 6 7 8 13 9 10 10 15 16 12 17 18 19 1.9619 1.4198 1.2638 1.4132 1.402 1.024 1.4209 1.4186 1.4087 1.0906 1.3954 1.4103 1.4153 1.0933 1.0922 1.5267 1.1056 1.0989 1.1056 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0005|-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 = 0.0002|-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 = 0.0001|-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 5 5 11 4 4 6 5 5 8 2 2 5 1 1 6 7 7 10 8 8 9 3 3 4 11 11 11 17 17 18 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 12 12 12 11 14 14 6 7 7 8 13 13 5 9 9 6 10 10 10 15 15 9 16 16 4 12 12 17 18 19 18 19 19 127.8197 114.9498 117.2305 124.8348 117.5834 117.5818 118.7295 118.9892 122.2812 116.8076 119.5546 123.6378 118.2311 118.7588 123.0101 118.6655 119.9618 121.3728 118.3753 121.1717 120.4529 123.1231 123.2265 113.6504 111.2009 108.6048 111.1989 108.8421 108.0985 108.8414 -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 = 0.0|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 11 11 14 14 5 5 14 14 4 4 7 7 4 4 6 6 5 5 13 13 2 2 5 5 1 1 6 6 7 7 15 15 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 6 7 6 7 3 12 3 12 8 13 8 13 2 9 2 9 1 10 1 10 10 15 10 15 9 16 9 16 8 16 8 16 17 18 19 17 18 -0.0005 179.9996 -179.9988 0.0013 -0.0008 180.0008 179.9974 -0.0009 -179.9981 0.003 0.0017 -179.9971 -0.0012 179.9987 179.9989 -0.0012 179.9994 -0.0012 -0.0018 179.9976 -180.0001 0.0002 -0.0001 -179.9997 179.9993 0.0001 -0.0001 -179.9993 0.0007 179.9999 -179.9997 -0.0005 119.7524 0.0113 -119.7279 -60.2492 -179.9904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.99410319999987 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-0.01373 0.25273 0.10835 0.06790 -0.05045 0.01517 0.33083 -0.89049 -0.18809 -0.84330 0.85798 -0.27335 -0.04072 -0.39430 1.75341 -0.09429 0.19967 0.26281 -0.33235 -0.23642 0.39790 -0.41832 0.20436 0.00187 -0.23902 -0.03202 -0.28231 0.10609 0.06319 0.19266 -0.24224 -0.24062 -0.15839 0.07067 -0.06729 0.17293 -0.04076 -0.12520 0.09673 0.09532 -0.31931 -0.10907 0.11033 -0.24211 -0.16814 -0.21119 0.18569 0.12596 -0.54109 0.06034 -0.28468 -0.32977 -0.03646 -0.09801 0.26809 0.13924 -0.61987 -0.39808 -0.82429 -0.46160 -0.09051 -0.29057 -0.35977 -0.68227 0.58798 0.54346 -1.94720 -0.66063 0.68045 -0.61974 -0.00671 -0.28100 0.42329 -0.34917 -0.18809 0.08457 -0.08185 0.00286 -0.12231 -0.04412 -0.10986 0.02146 -0.01192 -0.12611 0.00304 -0.00589 0.00686 0.00161 -0.00581 -0.00076 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21280 0.79164 1.29118 1.02141 1.35831 0.45990 0.23515 0.55081 0.02495 0.01053 0.02023 1.13091 0.86138 1.02208 0.90903 1.37785 1.17255 1.39971 0.46223 0.34336 0.49677 1.13242 0.85926 0.97123 0.83938 1.31841 1.08966 1.01111 0.41186 0.21076 0.36947 1.15914 0.83114 0.82114 0.75340 0.95481 0.99062 1.17121 0.12725 0.16505 0.49268 1.17432 0.81410 0.76224 0.29577 0.81824 0.94516 0.83492 -0.06465 -0.09363 0.21841 1.17431 0.81400 0.75007 0.54180 0.92105 0.94412 0.77829 -0.05970 0.12201 0.20877 1.17434 0.81395 0.77592 0.27397 0.93337 0.73034 0.88559 0.03491 0.03512 0.19783 1.17443 0.81395 0.74214 0.69950 0.92504 0.81201 0.82956 0.01700 -0.03030 0.27762 1.17432 0.81414 0.75186 0.52507 0.91019 0.94674 0.78964 0.03377 0.13549 0.25237 1.17434 0.81410 0.75359 0.50555 0.95200 0.89837 0.78341 0.15968 -0.07867 0.22076 1.17452 0.81414 0.79694 0.21453 0.90974 0.85221 0.73679 0.04490 0.06165 0.14777 1.17415 0.81429 0.72487 0.72210 0.87893 0.94759 0.93287 0.15585 0.25874 0.20719 0.49436 0.17394 0.49219 0.18105 0.50989 0.22885 0.51337 0.23155 0.50662 0.24690 0.50284 0.22976 0.50661 0.24689 1.8215 -3.5498 0.0073 3.9899 -64.4971 -84.9441 -80.3386 -2.0625 -0.0004 0.0114 12.0962 -8.3508 -3.7453 -2.0625 -0.0004 0.0114 95.2091 -78.4834 0.2683 11.6000 -54.8402 0.1453 29.8448 -26.8265 0.0854 0.0453 -2219.1589 -1325.3427 -94.9500 219.9132 -0.4631 174.4780 1.4385 -0.3738 1.4848 -620.2780 -436.9209 -239.7656 0.4371 -0.0584 67.4925 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.99410319999987 AuxInfo=1/0/N:12,10,9,6,11,8,7,5,1,2,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:19BrFO1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s5;s2s5;s1s6;s7;s8s9;s3s4;s11;s6;s4;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.136387 0.000000 5.190055 5.007672 0.000000 5.417084 2.713308 2.345086 0.000000 4.238711 2.417613 2.959763 1.413219 0.000000 2.906634 3.710051 2.903293 2.511971 1.420858 0.000000 4.716847 1.419799 4.359512 2.422000 1.418570 2.428511 0.000000 1.961936 4.174494 4.270753 3.765362 2.434677 1.408742 2.754911 0.000000 4.237202 2.432572 5.383846 3.732054 2.480420 2.851086 1.395395 2.426738 0.000000 2.915590 3.719307 5.353534 4.270582 2.860734 2.477553 2.417583 1.410314 1.415253 0.000000 5.797170 4.099716 1.263803 1.402049 2.528406 3.085095 3.765133 4.486214 4.995023 5.298033 0.000000 7.323653 4.768065 2.458163 2.452340 3.824258 4.585241 4.838719 5.972246 6.179425 6.675334 1.526716 0.000000 3.028610 4.583992 2.196437 2.764332 2.170278 1.090561 3.417906 2.194287 3.941610 3.470508 2.802541 4.320665 0.000000 6.275122 2.237555 3.230557 1.024006 2.065589 3.383223 2.523547 4.499561 3.918660 4.745731 2.080434 2.530548 3.765567 0.000000 5.108563 2.657361 6.407055 4.582021 3.459320 3.944005 2.160129 3.431445 1.093272 2.192989 5.915459 6.985151 5.034428 4.577056 0.000000 3.023379 4.610078 6.366192 5.362643 3.952896 3.464308 3.413369 2.185514 2.182361 1.092202 6.375106 7.765095 4.372027 5.816535 2.537988 0.000000 7.799379 4.701299 3.181383 2.755570 4.116552 5.015638 4.958406 6.352733 6.317552 6.934760 2.184981 1.105625 4.869317 2.579436 7.040175 8.018898 0.000000 7.729276 5.832513 2.569866 3.370714 4.653395 5.183049 5.792009 6.591717 7.088185 7.444898 2.146868 1.098929 4.703901 3.599063 7.951324 8.521101 1.793000 0.000000 7.799343 4.701537 3.181234 2.755694 4.116645 5.015642 4.958569 6.352761 6.317701 6.934851 2.184957 1.105625 4.869236 2.579668 7.040357 8.018988 1.790056 1.792993 0.000000 0.9850035 0.3629755 0.2656860 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= 133 133 133 133 133 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3655 NPrTT= 18594 LenC2= 3473 LenP2D= 12221. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 135 RedAO= T EigKep= 5.37D-04 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 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= 133 133 133 133 133 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -551.366254405785 -551.292156260938 0.074098144847 -551.533408181292 -0.241251920354 -551.580885562952 -0.047477381660 -551.595786094700 -0.014900531748 -551.598518737245 -0.002732642545 -551.598700512692 -0.000181775447 -551.598714196029 -0.000013683337 -551.598715187861 -0.000000991832 -551.598715285017 -0.000000097156 -551.598715292819 -0.000000007803 -551.598715294467 -0.000000001648 -551.598715294537 -0.000000000070 -551.598715294574 -0.000000000037 -551.598715294573 0.000000000001 -551.598715295 15 5.407191879139e+02 -2.561630946430e+03 8.312897219142e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=43473333. IVT= 74883 IEndB= 74883 NGot= 939524096 MDV= 897308424 LenX= 897308424 LenY= 897289758 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= 9180 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 7.16623328e-01 -1.39661837e+00 2.85270707e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 9 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.007873681 0.017053308 -0.000039748 0.032245604 -0.052685842 0.000121380 -0.014340502 0.070940190 -0.000148073 -0.004781168 -0.000258487 0.000007627 0.008996403 -0.004306242 0.000006662 0.006346540 0.017353561 -0.000042394 -0.019792887 0.042509646 -0.000100705 0.001028666 -0.004168269 0.000010971 -0.002575069 -0.001663088 0.000003948 -0.013117907 -0.000911937 0.000003925 0.004181868 -0.068677414 0.000145370 0.019544235 0.003062752 -0.000010064 -0.003759688 -0.008376381 0.000018367 0.000443242 -0.000154624 0.000000201 0.001564877 -0.002506655 0.000005913 -0.001537077 0.000650130 -0.000001287 -0.001475464 -0.003879328 0.003423648 -0.003622036 -0.000090988 0.000000147 -0.001475959 -0.003890334 -0.003405888 0.070940190 0.017553166 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -551.610465259028 -551.610482768959 -0.000017509931 -551.610477386912 0.000005382047 -551.610484642242 -0.000007255330 -551.610484997813 -0.000000355572 -551.610485006308 -0.000000008495 -551.610485008260 -0.000000001952 -551.610485008379 -0.000000000119 -551.610485008421 -0.000000000042 -551.610485008418 0.000000000003 -551.610485008 10 5.401733408885e+02 -2.547246284405e+03 8.244031239664e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=43473333. IVT= 74883 IEndB= 74883 NGot= 939524096 MDV= 897308424 LenX= 897308424 LenY= 897289758 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= 9180 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 O O O O O O O O O O O O O O O O O O O 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 -24.300228 -18.756341 -14.062699 -10.026811 -10.007858 -9.986055 -9.974553 -9.939614 -9.935227 -9.930002 -9.917598 -1.126193 -0.970683 -0.885545 -0.813445 -0.759245 -0.721006 -0.689121 -0.674936 -0.608012 -0.573144 -0.544640 -0.516355 -0.484190 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22.747016 31.472846 41.524781 52.965162 37.168078 29.117361 22.044673 15.958863 15.956084 15.955938 15.957110 15.954561 15.955250 15.953685 15.954854 3.668059 2.456697 2.137076 1.480471 0.994409 1.613448 1.548673 1.623963 1.566199 1.684068 1.652169 1.894527 1.784152 1.628385 1.525833 1.355156 1.549009 1.769164 1.309541 1.546561 1.963518 1.671605 1.960241 1.421082 1.262708 2.224791 1.613346 1.201929 0.754170 1.236831 2.391937 1.620491 1.749835 1.606132 1.458471 1.965879 2.387278 0.355500 0.337671 1.062869 0.783868 1.793852 1.290406 1.613274 1.127652 1.469905 1.435285 1.597847 1.184380 1.446948 1.362177 1.696912 1.642163 1.620414 1.183367 1.249792 1.244132 1.374641 1.455811 1.266792 2.087576 1.634216 1.390504 1.255703 2.035548 1.340948 1.649677 2.009565 1.498557 2.610157 2.193178 2.195309 1.797847 1.451738 1.736426 1.141463 1.422140 3.364206 2.210344 2.140502 2.579477 2.116256 3.119961 2.246891 2.297971 2.159397 2.478071 2.150662 2.671911 2.442126 2.986857 2.622439 2.949272 3.350336 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0.12316 -0.58033 -0.14789 -0.70462 -0.08631 -0.79579 -0.32949 -0.36062 -0.75419 0.35777 0.54107 1.91168 0.53324 0.77972 -0.62281 0.31475 0.07398 0.35560 -0.26818 -0.17902 0.09822 -0.09182 -0.03031 -0.11658 -0.04343 -0.10235 -0.02290 -0.01116 -0.12732 -0.01400 -0.01032 0.00730 0.00152 -0.00725 -0.00313 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21447 0.78694 1.27659 1.02273 1.35862 0.45769 0.25230 0.55606 0.02361 0.01075 0.02036 1.13098 0.86134 1.02405 0.92137 1.34167 1.17213 1.40231 0.46678 0.38464 0.51063 1.13252 0.85919 0.97431 0.86371 1.32076 1.04646 1.00955 0.43562 0.22438 0.38330 1.15913 0.83114 0.82310 0.74146 0.96047 0.99989 1.16595 0.11197 0.16447 0.48147 1.17433 0.81411 0.76395 0.29516 0.82274 0.94145 0.82978 -0.07486 -0.11414 0.21476 1.17433 0.81403 0.75231 0.54310 0.91182 0.94157 0.77829 -0.03759 0.13701 0.21022 1.17445 0.81392 0.77270 0.34268 0.91015 0.71325 0.88313 0.02336 0.03369 0.20754 1.17451 0.81397 0.74490 0.69457 0.90733 0.79984 0.81976 0.00433 -0.00923 0.27338 1.17434 0.81415 0.75254 0.53346 0.90463 0.94530 0.78389 0.03171 0.12750 0.24870 1.17437 0.81413 0.75389 0.52102 0.95035 0.88529 0.78253 0.15832 -0.07652 0.22596 1.17459 0.81417 0.79554 0.24554 0.89554 0.84391 0.72510 0.06695 0.05207 0.16147 1.17418 0.81431 0.72491 0.72650 0.87118 0.94302 0.92793 0.15849 0.25062 0.20168 0.49924 0.16484 0.48937 0.17276 0.50804 0.22876 0.51120 0.23038 0.50438 0.25428 0.50454 0.22484 0.50438 0.25427 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br F O N C C C C C C C C H H H H H H H 0.019891 -0.215912 -0.249800 -0.439053 0.332709 -0.225079 0.125131 -0.223383 -0.316216 -0.189339 0.225123 -0.792810 0.335924 0.337874 0.263194 0.258418 0.241344 0.270626 0.241357 0.00000 4.69901743e-01 -1.44668192e+00 3.29216704e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1944 -3.6771 0.0084 3.8662 -65.5954 -85.9916 -80.6751 -2.5642 0.0033 0.0141 11.8253 -8.5709 -3.2544 -2.5642 0.0033 0.0141 92.2986 -83.1426 0.2806 8.1306 -60.2538 0.1615 30.8174 -28.7159 0.0924 0.0588 -2328.2970 -1347.0661 -95.6645 240.5963 -0.4591 201.2205 1.4342 -0.3944 1.4826 -643.2696 -455.3406 -244.0605 0.4504 -0.0544 76.9477 0 -551.610485 5.009E-9 1.263E-4 8.7918386,-6.3722826,-2.4195559,-1.9064262,0.0024655,0.010502 C01 [X(C8H7Br1F1N1O1)] 0.4699017 -1.4466819 0.0032922 @ 0.000000063 0.000009980 0.000000012 -0.000017699 -0.000105572 0.000000144 0.000105361 -0.000461123 0.000001922 0.000118792 -0.000097150 0.000000464 0.000042474 0.000050280 -0.000000236 -0.000018774 -0.000039015 0.000000185 0.000127388 0.000217792 -0.000000312 -0.000005309 0.000141071 -0.000000364 -0.000154449 -0.000200009 0.000000476 0.000004286 -0.000021819 0.000000040 0.000053896 0.000542253 -0.000002995 -0.000391028 0.000013796 0.000000152 -0.000011643 -0.000012672 0.000000065 -0.000086256 -0.000021474 0.000000220 -0.000018006 0.000040601 -0.000000115 -0.000047927 -0.000004083 0.000000047 0.000110330 -0.000038567 -0.000009900 0.000078309 0.000024449 -0.000000162 0.000110191 -0.000038740 0.000010358 224.99410319999987 AuxInfo=1/0/N:12,10,9,6,11,8,7,5,1,2,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:19BrFO1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s5;s2s5;s1s6;s7;s8s9;s3s4;s11;s6;s4;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000242827 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H7BrFNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.99410319999987 0 1 AuxInfo=1/0/N:12,10,9,6,11,8,7,5,1,2,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:19BrFO1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s5;s2s5;s1s6;s7;s8s9;s3s4;s11;s6;s4;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14400.inp" -scrdir="/scratch/" chk=000242827-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 000242827 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 19 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000519 0.000128 0.003364 0.001097 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.100999e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 631.0593496331 135 311 135 43 43 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.99410319999987 AuxInfo=1/0/N:12,10,9,6,11,8,7,5,1,2,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:19BrFO1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s5;s2s5;s1s6;s7;s8s9;s3s4;s11;s6;s4;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.136387 0.000000 5.190056 5.007672 0.000000 5.417084 2.713308 2.345085 0.000000 4.238711 2.417613 2.959763 1.413220 0.000000 2.906634 3.710050 2.903294 2.511971 1.420857 0.000000 4.716847 1.419798 4.359512 2.422000 1.418570 2.428511 0.000000 1.961936 4.174494 4.270753 3.765362 2.434676 1.408741 2.754912 0.000000 4.237202 2.432572 5.383846 3.732054 2.480420 2.851086 1.395396 2.426739 0.000000 2.915590 3.719307 5.353534 4.270582 2.860733 2.477552 2.417583 1.410314 1.415252 0.000000 5.797170 4.099715 1.263803 1.402049 2.528406 3.085096 3.765133 4.486214 4.995023 5.298033 0.000000 7.323654 4.768065 2.458163 2.452339 3.824258 4.585241 4.838718 5.972246 6.179425 6.675334 1.526715 0.000000 3.028610 4.583991 2.196438 2.764332 2.170278 1.090562 3.417906 2.194287 3.941610 3.470508 2.802541 4.320664 0.000000 6.275123 2.237555 3.230557 1.024006 2.065589 3.383223 2.523546 4.499561 3.918661 4.745730 2.080434 2.530548 3.765567 0.000000 5.108563 2.657361 6.407055 4.582021 3.459320 3.944005 2.160129 3.431445 1.093272 2.192989 5.915459 6.985151 5.034428 4.577056 0.000000 3.023379 4.610078 6.366192 5.362643 3.952895 3.464307 3.413369 2.185514 2.182361 1.092202 6.375106 7.765095 4.372026 5.816534 2.537988 0.000000 7.799380 4.701299 3.181383 2.755570 4.116553 5.015638 4.958406 6.352733 6.317553 6.934760 2.184981 1.105625 4.869317 2.579437 7.040175 8.018898 0.000000 7.729276 5.832513 2.569866 3.370714 4.653396 5.183049 5.792009 6.591716 7.088185 7.444898 2.146868 1.098930 4.703901 3.599063 7.951325 8.521101 1.793000 0.000000 7.799343 4.701536 3.181233 2.755694 4.116645 5.015642 4.958569 6.352760 6.317700 6.934850 2.184956 1.105625 4.869236 2.579668 7.040357 8.018987 1.790056 1.792993 0.000000 C8H7BrFNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.99410319999987 AuxInfo=1/0/N:12,10,9,6,11,8,7,5,1,2,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:19BrFO1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s5;s2s5;s1s6;s7;s8s9;s3s4;s11;s6;s4;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.9850036 0.3629754 0.2656860 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= 3655 NPrTT= 18594 LenC2= 3473 LenP2D= 12221. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 135 RedAO= T EigKep= 5.37D-04 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 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= 133 133 133 133 133 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -551.384414186517 -551.261874857035 0.122539329481 -551.539566980086 -0.277692123050 -551.594635569951 -0.055068589866 -551.606765820506 -0.012130250555 -551.610200649244 -0.003434828738 -551.610436051525 -0.000235402281 -551.610450970854 -0.000014919329 -551.610452301045 -0.000001330191 -551.610452418493 -0.000000117449 -551.610452430603 -0.000000012110 -551.610452434128 -0.000000003525 -551.610452434343 -0.000000000215 -551.610452434407 -0.000000000064 -551.610452434416 -0.000000000009 -551.610452434 15 5.401734069416e+02 -2.547246529754e+03 8.244033207446e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=43473553. IVT= 75103 IEndB= 75103 NGot= 939524096 MDV= 897308204 LenX= 897308204 LenY= 897289538 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= 9180 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523767 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=43404351. 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= 9180 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.59D-15 1.67D-09 XBig12= 3.05D+02 9.78D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.59D-15 1.67D-09 XBig12= 8.62D+01 2.32D+00. 57 vectors produced by pass 2 Test12= 6.59D-15 1.67D-09 XBig12= 6.09D-01 1.62D-01. 57 vectors produced by pass 3 Test12= 6.59D-15 1.67D-09 XBig12= 4.79D-04 2.97D-03. 47 vectors produced by pass 4 Test12= 6.59D-15 1.67D-09 XBig12= 1.33D-07 6.40D-05. 10 vectors produced by pass 5 Test12= 6.59D-15 1.67D-09 XBig12= 1.05D-11 5.74D-07. 2 vectors produced by pass 6 Test12= 6.59D-15 1.67D-09 XBig12= 2.22D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 287 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.682 -0.931 128.902 0.000 0.000 47.412 284.993 16.177 267.915 0.001 -0.001 68.903 (Enter /mnt/data/applications/G09/g09/l716.exe) PT637.600S 2018-01-16T14:43:53.000+01:00 -24.30023 -18.75635 -14.06270 -10.02682 -10.00785 -9.98605 -9.97454 -9.93961 -9.93522 -9.93000 -9.91760 -1.12620 -0.97069 -0.88554 -0.81344 -0.75924 -0.72100 -0.68912 -0.67494 -0.60800 -0.57314 -0.54464 -0.51635 -0.48419 -0.45303 -0.43787 -0.42871 -0.42612 -0.41128 -0.41059 -0.38028 -0.37377 -0.36348 -0.36197 -0.34553 -0.34018 -0.33418 -0.29901 -0.27448 -0.25807 -0.23309 -0.22184 -0.21524 -0.07356 -0.05884 -0.05182 -0.02468 0.00971 0.04680 0.05141 0.05524 0.06086 0.08653 0.09019 0.11569 0.12836 0.13713 0.14278 0.16513 0.16703 0.17789 0.19667 0.20004 0.21504 0.22155 0.23810 0.25419 0.25795 0.28102 0.28711 0.28730 0.33074 0.33330 0.33650 0.34138 0.35038 0.35116 0.36521 0.37444 0.37502 0.38173 0.39304 0.40898 0.40954 0.43709 0.44024 0.45293 0.48770 0.48874 0.50046 0.53103 0.55197 0.55960 0.58753 0.59475 0.64460 0.65692 0.70211 0.74570 0.74980 0.76805 0.80348 0.83350 0.87645 0.88975 0.89090 0.92302 0.94282 0.96985 0.99514 1.03390 1.03862 1.06068 1.09204 1.11264 1.15061 1.15989 1.21539 1.31603 1.37958 1.43099 1.64988 1.91227 7.57225 22.23967 22.39271 22.49495 22.55584 22.59683 22.60710 22.65667 22.74703 31.47284 41.52477 52.96516 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br F O N C C C C C C C C H H H H H H H 0.019950 -0.215931 -0.249672 -0.438781 0.332163 -0.224771 0.125008 -0.223295 -0.316173 -0.189325 0.224941 -0.792888 0.335924 0.337842 0.263205 0.258408 0.241377 0.270626 0.241390 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br F O N C C C C C C C C 0.019950 -0.215931 -0.249672 -0.100939 0.332163 0.111154 0.125008 -0.223295 -0.052968 0.069083 0.224941 -0.039494 0.00000 1.07384771e+00 1.07710755e+00 9.81148067e-06 1.65682351e+02 -9.31358201e-01 1.28901888e+02 3.45539613e-04 -3.52686486e-04 4.74119873e+01 -66.0077 0.0002 0.0006 0.0010 1.3625 3.1226 4.2757 68.5491 88.0494 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 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 -65.9972 68.5469 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