Gaussian 09 GINC-KIMIK2125 CBGUSER 000078553 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.05459999999994 0 1 AuxInfo=1/0/N:10,8,9,5,6,7,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:19BrSC3CC3C3CC3C3C3HHHHHHHHH/rB:;s2;s2;s3;s3;s1s4;s5;s6;s8s9;s4;s4;s5;s6;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22832.inp" -scrdir="/scratch/" chk=000078553.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078553 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 32 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 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 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 (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 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 7 3 4 5 6 7 11 12 8 13 9 14 15 16 10 17 10 18 19 1.9505 1.7823 1.8152 1.3949 1.395 1.5152 1.0957 1.0957 1.3948 1.0872 1.3949 1.0873 1.094 1.0939 1.3949 1.086 1.3949 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 5 2 2 2 7 7 11 3 3 8 3 3 9 1 1 1 4 4 15 5 5 10 6 6 10 8 8 9 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 4 5 6 6 7 11 12 11 12 12 8 13 13 9 14 14 4 15 16 15 16 16 10 17 17 10 18 18 9 19 19 101.7268 120.0004 120.0028 119.9967 109.9682 109.0991 108.7694 110.6076 110.68 107.6565 120.008 121.046 118.9459 119.9914 121.055 118.9536 109.3163 105.8805 106.2309 112.6185 112.5638 109.8137 119.9955 120.0176 119.987 120.0055 120.0093 119.9852 120.0029 119.9983 119.9988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 3 3 3 2 2 6 6 2 2 5 5 2 2 2 11 11 11 12 12 12 3 3 13 13 3 3 14 14 5 5 17 17 6 6 18 18 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 5 6 7 11 12 8 13 8 13 9 14 9 14 1 15 16 1 15 16 1 15 16 10 17 10 17 10 18 10 18 9 19 9 19 8 19 8 19 90.0011 -90.0163 179.9981 -58.5283 58.6446 179.9926 -0.0485 0.01 179.969 -179.9839 0.0397 -0.0013 -179.9777 -177.6116 -60.2147 64.5889 61.8206 179.2175 -55.9789 -57.4083 59.9886 -175.2078 -0.0145 179.9858 -179.9744 0.0259 -0.0029 -179.9873 179.974 -0.0104 0.0103 179.9948 -179.99 -0.0055 -0.0016 -179.9861 179.9828 -0.0017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 114 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= 3321 NPrTT= 15974 LenC2= 3173 LenP2D= 10818. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 127 RedAO= T EigKep= 1.03D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Using GEDIIS/GDIIS optimizer. local minimum Step number 97 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00369 0.00763 0.01331 0.01680 0.01811 0.02013 0.02108 0.02169 0.02194 0.02347 0.02910 0.03693 0.04579 0.05021 0.05273 0.09168 0.11021 0.12336 0.14114 0.14329 0.14609 0.15118 0.15910 0.15958 0.16488 0.16949 0.17607 0.18471 0.20845 0.21473 0.22077 0.23115 0.23616 0.30827 0.33991 0.34368 0.34741 0.35012 0.35095 0.35228 0.35277 0.35679 0.36239 0.36810 0.39878 0.41793 0.43528 0.47122 0.48590 0.54069 RFO step: Lambda=-3.43075527D-07. 1 2 3 0.00240719 0.00000326 0.00000000 0.00000325 0.00000162 0.00000162 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 A31 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 3.86777 3.49072 3.58973 2.67339 2.67708 2.87653 2.07983 2.08191 2.67176 2.06952 2.67035 2.07002 2.07731 2.07831 2.67211 2.07035 2.67259 2.07026 2.06955 1.79264 2.15127 2.03596 2.09480 1.91791 1.91404 1.81697 1.96316 1.95254 1.89339 2.08999 2.11099 2.08216 2.09179 2.09248 2.09889 1.91203 1.83429 1.82918 1.96732 1.97276 1.93757 2.10311 2.08292 2.09713 2.10100 2.08438 2.09771 2.08552 2.09888 2.09878 -0.59668 2.59677 -1.20692 0.95959 2.98258 -3.09711 0.03366 -0.00905 3.12172 3.08491 -0.06490 -0.00660 3.12677 -3.13644 -1.10075 1.11410 1.00904 3.04473 -1.02360 -1.12727 0.90843 3.12328 0.01510 -3.13500 -3.11585 0.01724 0.01640 -3.13943 -3.11694 0.01042 -0.00539 3.13697 -3.13841 0.00395 -0.01042 3.13041 -3.13766 0.00317 -0.00007 0.00003 0.00008 0.00004 0.00000 -0.00008 -0.00009 0.00009 -0.00004 0.00007 -0.00008 -0.00001 -0.00002 -0.00003 0.00003 0.00003 0.00007 0.00003 0.00001 -0.00004 -0.00002 -0.00001 0.00003 -0.00004 0.00006 0.00004 -0.00003 -0.00004 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00003 -0.00004 0.00002 -0.00002 0.00005 0.00001 -0.00007 0.00002 -0.00002 0.00002 0.00000 -0.00003 -0.00003 0.00006 0.00003 -0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00003 -0.00003 -0.00005 0.00001 0.00001 -0.00001 0.00005 -0.00001 0.00004 -0.00002 0.00001 0.00004 -0.00003 0.00000 -0.00005 -0.00004 0.00001 0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00051 -0.00008 0.00031 0.00019 0.00002 -0.00010 -0.00027 0.00036 -0.00004 0.00009 -0.00021 -0.00002 -0.00016 0.00000 -0.00002 0.00005 0.00007 0.00005 0.00005 -0.00006 0.00000 -0.00002 0.00004 -0.00027 0.00080 -0.00004 0.00013 -0.00009 -0.00052 -0.00007 0.00008 -0.00001 0.00003 0.00022 -0.00024 0.00040 -0.00034 0.00047 0.00011 -0.00017 -0.00042 -0.00009 0.00006 0.00003 -0.00009 -0.00031 0.00042 0.00016 -0.00035 0.00019 0.00400 0.00356 0.00084 0.00136 0.00110 -0.00071 -0.00068 -0.00024 -0.00022 -0.00021 0.00099 -0.00063 0.00057 -0.00242 -0.00252 -0.00316 -0.00335 -0.00344 -0.00408 -0.00269 -0.00279 -0.00343 0.00127 -0.00007 0.00124 -0.00010 0.00049 0.00154 -0.00072 0.00033 -0.00142 -0.00101 -0.00007 0.00034 0.00053 0.00013 -0.00052 -0.00093 -0.00029 0.00016 -0.00017 -0.00012 -0.00005 0.00001 0.00003 -0.00005 -0.00002 0.00010 0.00007 0.00000 0.00003 -0.00005 0.00007 0.00001 0.00008 -0.00001 -0.00002 -0.00009 -0.00005 -0.00003 0.00004 0.00017 -0.00004 0.00038 -0.00035 -0.00042 0.00032 -0.00006 0.00006 0.00000 0.00006 0.00002 -0.00008 -0.00021 0.00022 0.00020 -0.00012 -0.00035 0.00031 0.00009 0.00000 -0.00010 -0.00008 0.00003 0.00005 -0.00006 0.00004 0.00002 -0.00176 -0.00100 -0.00146 -0.00181 -0.00127 0.00036 0.00063 -0.00043 -0.00016 -0.00053 -0.00008 0.00021 0.00066 -0.00036 -0.00029 -0.00025 -0.00019 -0.00012 -0.00009 -0.00003 0.00003 0.00007 0.00059 -0.00057 0.00032 -0.00085 -0.00015 -0.00023 -0.00060 -0.00068 -0.00052 -0.00024 0.00065 0.00093 0.00030 0.00002 0.00038 0.00010 -0.00080 0.00007 0.00014 0.00006 -0.00004 -0.00009 -0.00023 0.00032 -0.00005 0.00019 -0.00015 -0.00002 -0.00014 -0.00005 0.00005 0.00006 0.00015 0.00005 0.00003 -0.00015 -0.00005 -0.00005 0.00009 -0.00010 0.00076 0.00034 -0.00023 -0.00051 -0.00020 -0.00012 0.00014 -0.00001 0.00009 0.00024 -0.00032 0.00019 -0.00012 0.00067 -0.00001 -0.00052 -0.00011 -0.00001 0.00006 -0.00007 -0.00017 -0.00028 0.00046 0.00010 -0.00031 0.00021 0.00224 0.00256 -0.00062 -0.00046 -0.00017 -0.00035 -0.00004 -0.00068 -0.00037 -0.00073 0.00092 -0.00042 0.00123 -0.00278 -0.00282 -0.00342 -0.00353 -0.00357 -0.00417 -0.00272 -0.00276 -0.00336 0.00187 -0.00064 0.00156 -0.00094 0.00034 0.00131 -0.00132 -0.00035 -0.00194 -0.00126 0.00059 0.00127 0.00083 0.00014 -0.00014 -0.00083 3.86698 3.49079 3.58987 2.67345 2.67704 2.87645 2.07959 2.08222 2.67171 2.06971 2.67020 2.07000 2.07717 2.07826 2.67216 2.07040 2.67274 2.07031 2.06958 1.79250 2.15122 2.03590 2.09489 1.91781 1.91481 1.81731 1.96293 1.95204 1.89319 2.08986 2.11113 2.08214 2.09187 2.09273 2.09856 1.91221 1.83418 1.82984 1.96731 1.97224 1.93746 2.10310 2.08297 2.09706 2.10083 2.08410 2.09817 2.08562 2.09857 2.09899 -0.59444 2.59933 -1.20754 0.95914 2.98241 -3.09746 0.03362 -0.00973 3.12135 3.08418 -0.06398 -0.00702 3.12800 -3.13923 -1.10356 1.11069 1.00550 3.04116 -1.02777 -1.12999 0.90567 3.11992 0.01696 -3.13564 -3.11429 0.01629 0.01675 -3.13812 -3.11825 0.01007 -0.00733 3.13571 -3.13782 0.00522 -0.00959 3.13055 -3.13780 0.00234 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000036 0.009387 0.002407 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.287269e-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 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 7 3 4 5 6 7 11 12 8 13 9 14 15 16 10 17 10 18 19 2.0467 1.8472 1.8996 1.4147 1.4166 1.5222 1.1006 1.1017 1.4138 1.0951 1.4131 1.0954 1.0993 1.0998 1.414 1.0956 1.4143 1.0955 1.0952 -DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0001|-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 3 2 2 5 2 2 2 7 7 11 3 3 8 3 3 9 1 1 1 4 4 15 5 5 10 6 6 10 8 8 9 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 4 5 6 6 7 11 12 11 12 12 8 13 13 9 14 14 4 15 16 15 16 16 10 17 17 10 18 18 9 19 19 102.7107 123.2585 116.6516 120.0234 109.8881 109.6666 104.1045 112.4807 111.8725 108.4835 119.7474 120.951 119.2987 119.8505 119.8905 120.2573 109.5511 105.0972 104.8042 112.7192 113.0309 111.0148 120.4993 119.3423 120.1565 120.3786 119.4264 120.1899 119.4915 120.2571 120.2514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 4 4 3 3 3 2 2 6 6 2 2 5 5 2 2 2 11 11 11 12 12 12 3 3 13 13 3 3 14 14 5 5 17 17 6 6 18 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 5 6 7 11 12 8 13 8 13 9 14 9 14 1 15 16 1 15 16 1 15 16 10 17 10 17 10 18 10 18 9 19 9 19 8 19 8 -34.1872 148.7842 -69.1514 54.9807 170.8894 -177.4513 1.9287 -0.5186 178.8614 176.7524 -3.7187 -0.378 179.1509 -179.705 -63.0682 63.8333 57.8135 174.4503 -58.6482 -64.5876 52.0492 178.9507 0.865 -179.622 -178.5253 0.9877 0.9398 -179.876 -178.5873 0.5968 -0.3087 179.7351 -179.8177 0.2261 -0.597 179.3592 -179.7749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 0 208.05459999999994 AuxInfo=1/0/N:10,8,9,5,6,7,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:19BrSC3CC3C3CC3C3C3HHHHHHHHH/rB:;s2;s2;s3;s3;s1s4;s5;s6;s8s9;s4;s4;s5;s6;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.506062 0.000000 5.610551 1.782336 0.000000 2.838229 1.815240 2.790515 0.000000 6.263028 2.758419 1.394943 3.568455 0.000000 6.233612 2.758499 1.394999 3.568684 2.416121 0.000000 1.950520 2.733029 4.160134 1.515193 4.934120 4.934301 0.000000 7.372154 4.058639 2.416093 4.756816 1.394808 2.789947 6.198564 0.000000 7.347327 4.058708 2.416053 4.757080 2.789690 1.394940 6.198817 2.416027 0.000000 7.856725 4.572136 2.789800 5.251231 2.415898 2.416098 6.742574 1.394895 1.394852 0.000000 3.023131 2.407713 2.943146 1.095652 3.292244 3.886875 2.159833 4.411235 4.871209 5.089621 0.000000 2.982475 2.403218 2.939166 1.095659 3.884414 3.287812 2.160748 4.869091 4.407966 5.087135 1.768939 0.000000 6.154205 2.911880 2.166145 3.634961 1.087208 3.408337 4.821400 2.143684 3.876766 3.393970 3.180807 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0.07721 -0.12682 0.00002 0.00131 0.00534 0.00004 -0.03494 -0.01867 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|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 1.21244 0.76902 1.21008 1.36486 1.09021 0.41785 0.55130 0.29745 0.02698 0.02390 0.02078 0.74099 1.22743 0.97676 1.00867 1.06551 0.86745 1.78887 1.81332 1.79580 0.21208 0.20846 0.21161 0.58319 0.89269 0.66409 0.25123 0.93943 0.52469 1.17435 0.81401 0.74432 0.58781 0.85458 0.94366 0.81670 0.03391 0.04308 0.18855 1.17427 0.81418 0.72103 0.75037 0.83802 0.97288 0.87342 0.04326 0.29049 0.15754 1.17439 0.81403 0.75810 0.50492 0.89458 0.94070 0.78710 0.02878 0.16479 0.17580 1.17439 0.81403 0.75809 0.50520 0.89495 0.93775 0.78957 0.03152 0.14790 0.18973 1.17436 0.81418 0.72420 0.80593 0.82907 0.98363 0.81678 0.08123 0.28927 0.14488 1.17439 0.81413 0.75826 0.49730 0.89270 0.94130 0.79053 0.05082 0.09338 0.19932 1.17439 0.81413 0.75825 0.49743 0.89239 0.94291 0.78910 0.04868 0.10637 0.18838 1.17439 0.81414 0.75807 0.51435 0.91115 0.92025 0.79023 0.16601 -0.03453 0.21890 0.51143 0.19940 0.51118 0.19895 0.51748 0.22328 0.51742 0.22330 0.51141 0.19412 0.51152 0.19359 0.51966 0.24261 0.51957 0.24274 0.51985 0.24198 -2.1321 0.0270 0.4316 2.1755 -78.2537 -70.6152 -81.0891 0.7168 -7.2389 0.6805 -1.6011 6.0375 -4.4364 0.7168 -7.2389 0.6805 -232.3227 1.1163 -1.9119 -65.6169 1.8000 -10.3049 -53.1429 -0.0692 -1.2592 -0.9792 -3990.5166 -319.9254 -425.7345 23.2614 -251.5971 15.4765 8.7677 -93.8299 4.4936 -670.1285 -687.5781 -134.5633 0.4038 -50.0061 -0.1064 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.05459999999994 AuxInfo=1/0/N:10,8,9,5,6,7,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:19BrSC3CC3C3CC3C3C3HHHHHHHHH/rB:;s2;s2;s3;s3;s1s4;s5;s6;s8s9;s4;s4;s5;s6;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.684336 0.000000 5.215063 1.847208 0.000000 2.931114 1.899603 2.926571 0.000000 5.086246 2.877470 1.414697 3.233321 0.000000 6.332975 2.786883 1.416647 4.178947 2.452305 0.000000 2.046738 2.809431 3.381449 1.522196 3.646887 4.407646 0.000000 6.113051 4.180114 2.446456 4.604754 1.413834 2.825054 4.804808 0.000000 7.189232 4.118522 2.448775 5.312544 2.827855 1.413087 5.411500 2.443074 0.000000 7.096248 4.677754 2.833505 5.491610 2.455129 2.453224 5.581677 1.414018 1.414274 0.000000 3.093669 2.495403 3.056320 1.100596 2.892271 4.448135 2.193076 4.220627 5.404810 5.319116 0.000000 3.150316 2.417069 3.849532 1.101699 4.256038 5.038572 2.186397 5.651506 6.262086 6.524554 1.787140 0.000000 4.516076 3.051907 2.189596 2.828929 1.095144 3.450908 3.405335 2.171101 3.922734 3.440649 2.161578 3.794483 0.000000 6.731667 2.879020 2.180246 4.500861 3.443756 1.095407 4.711728 3.920348 2.180977 3.446136 4.981004 5.205128 4.357077 0.000000 2.563108 3.049876 3.865428 2.194986 4.431000 4.651613 1.099264 5.561552 5.747833 6.141970 3.117767 2.520839 4.356777 4.712639 0.000000 2.559103 3.061677 2.986609 2.199212 3.072436 3.898950 1.099793 4.020896 4.691540 4.745442 2.572957 3.118048 3.005676 4.360733 1.812461 0.000000 6.364655 5.048569 3.435580 5.184658 2.171933 3.920611 5.360222 1.095579 3.438616 2.180880 4.612623 6.220280 2.486675 5.015883 6.225686 4.558963 0.000000 8.120417 4.957398 3.438275 6.273708 3.923365 2.172136 6.303124 3.438755 1.095534 2.181431 6.446391 7.185089 5.018255 2.503319 6.516664 5.581013 4.348754 0.000000 7.974123 5.772596 3.928659 6.542064 3.447362 3.445756 6.562348 2.181606 2.181776 1.095156 6.317750 7.588910 4.342751 4.351396 7.128473 5.662295 2.516229 2.516920 0.000000 1.5713725 0.3114024 0.2774829 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= 125 125 125 125 125 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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= 3321 NPrTT= 15974 LenC2= 3192 LenP2D= 10936. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 127 RedAO= T EigKep= 1.14D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 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= 126 126 126 126 126 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -720.996980722495 -721.045411917386 -0.048431194892 -721.154713221838 -0.109301304451 -721.155504387551 -0.000791165713 -721.161223942689 -0.005719555138 -721.161528988861 -0.000305046173 -721.161547193488 -0.000018204627 -721.161550053029 -0.000002859541 -721.161550072913 -0.000000019884 -721.161550079214 -0.000000006301 -721.161550079463 -0.000000000249 -721.161550079472 -0.000000000009 -721.161550079463 0.000000000009 -721.161550079 13 7.101593646726e+02 -2.754922239024e+03 7.915098327319e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=34153521. IVT= 68753 IEndB= 68753 NGot= 4160749568 MDV= 4127644560 LenX= 4127644560 LenY= 4127627990 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= 8128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.38823517e-01 1.06382827e-02 1.69801413e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.016232701 -0.001737859 0.019372158 0.006318298 0.003326639 -0.045199966 -0.001524964 -0.000352442 0.006004091 0.007903491 -0.001796244 0.024312066 0.001638875 0.013803335 0.000075854 0.001690135 -0.013717511 -0.001680495 -0.006914016 0.001218902 -0.013792070 -0.006154033 0.008475547 0.003154601 -0.006057904 -0.008991956 0.002050615 -0.011841772 -0.000439051 0.005933124 0.000341462 0.004024509 0.003634125 0.000639903 -0.004550801 0.002981835 0.004798013 0.003415366 -0.002456679 0.004806346 -0.002961408 -0.002869300 -0.000552411 -0.003237804 -0.003861518 -0.000193298 0.003823372 -0.002967375 -0.002605850 0.005728162 0.001577025 -0.002485080 -0.005794609 0.000783757 -0.006039895 -0.000236146 0.002948152 0.045199966 0.009168900 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -721.173666637404 -721.174783737589 -0.001117100186 -721.174784988889 -0.000001251300 -721.174787151438 -0.000002162549 -721.174789429444 -0.000002278006 -721.174789500205 -0.000000070761 -721.174789500808 -0.000000000603 -721.174789501196 -0.000000000388 -721.174789501236 -0.000000000040 -721.174789501239 -0.000000000003 -721.174789501 10 7.094946411801e+02 -2.751996146252e+03 7.903175438054e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=34153521. IVT= 68753 IEndB= 68753 NGot= 4160749568 MDV= 4127644560 LenX= 4127644560 LenY= 4127627990 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= 8128 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 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 -88.101189 -9.962203 -9.950465 -9.950342 -9.921905 -9.920408 -9.920141 -9.919682 -9.916526 -7.702072 -5.725469 -5.720378 -5.711211 -0.795745 -0.767925 -0.729248 -0.689887 -0.686491 -0.630381 -0.572413 -0.558429 -0.533246 -0.474994 -0.443679 -0.420302 -0.415267 -0.392434 -0.390772 -0.386828 -0.361308 -0.347356 -0.340919 -0.320100 -0.313131 -0.291133 -0.258616 -0.246276 -0.244405 -0.239285 -0.200345 -0.068461 -0.051188 -0.047947 0.002593 0.013546 0.035078 0.039377 0.053641 0.083836 0.099896 0.111897 0.115198 0.124972 0.132604 0.143273 0.148021 0.158486 0.187445 0.192648 0.207825 0.214655 0.242380 0.253252 0.264260 0.265001 0.276762 0.293249 0.307479 0.314544 0.328380 0.346361 0.353333 0.358039 0.368633 0.378691 0.390258 0.400866 0.405102 0.412271 0.425663 0.432470 0.435636 0.447563 0.466519 0.473845 0.485183 0.507878 0.550857 0.579350 0.604324 0.605114 0.623211 0.627083 0.666815 0.733804 0.751454 0.831890 0.881809 0.906245 0.909235 0.934211 0.966248 0.986495 1.002276 1.048632 1.076459 1.105621 1.126286 1.157849 1.195532 1.259997 1.317430 1.471326 5.127789 5.141167 5.222006 6.158514 7.465937 22.272545 22.464591 22.525050 22.536817 22.590057 22.624926 22.652142 22.759450 191.686996 121.096135 15.958760 15.957214 15.956312 15.955229 15.955962 15.955484 15.956171 15.956277 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57.403202 57.407097 57.406597 57.379501 57.393010 57.394642 57.381251 495.248755 7.094946411801D+02 PT6152.800S 2017-06-13T09:40:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br S C C C C C C C C H H H H H H H H H 0.015118 0.227718 -0.200960 -0.635451 -0.243195 -0.243120 -0.663524 -0.212106 -0.212027 -0.232969 0.289167 0.289869 0.259237 0.259280 0.294467 0.294888 0.237739 0.237693 0.238176 0.00000 -9.92041 -9.92014 -9.91968 -9.91653 -7.70207 -5.72547 -5.72038 -5.71121 -0.79574 -0.76793 -0.72925 -0.68989 -0.68649 -0.63038 -0.57241 -0.55843 -0.53325 -0.47499 -0.44368 -0.42030 -0.41527 -0.39243 -0.39077 -0.38683 -0.36131 -0.34736 -0.34092 -0.32010 -0.31313 -0.29113 -0.25862 -0.24628 -0.24441 -0.23929 -0.20034 -0.06846 -0.05119 -0.04795 0.00259 0.01355 0.03508 0.03938 0.05364 0.08384 0.09990 0.11190 0.11520 0.12497 0.13260 0.14327 0.14802 0.15849 0.18744 0.19265 0.20783 0.21465 0.24238 0.25325 0.26426 0.26500 0.27676 0.29325 0.30748 0.31454 0.32838 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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 H 1S 2S 12 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|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 1.21443 0.76777 1.14678 1.15570 1.34756 0.37622 0.38992 0.56347 0.02461 0.02640 0.02570 0.74107 1.22731 0.97825 1.00758 1.07971 0.86479 1.78816 1.79528 1.81131 0.21228 0.21184 0.20904 0.57124 0.65356 0.86241 0.28463 0.55838 0.93592 1.17446 0.81404 0.74530 0.61982 0.84330 0.86484 0.85370 0.04389 0.04895 0.14891 1.17437 0.81420 0.72244 0.76700 0.86769 0.85747 0.91060 0.21500 0.14562 0.15639 1.17437 0.81412 0.75228 0.52201 0.91730 0.86653 0.83298 0.07053 0.04769 0.18741 1.17440 0.81411 0.75437 0.53210 0.89348 0.88404 0.83282 -0.03368 0.22290 0.18732 1.17451 0.81415 0.73423 0.77459 0.83534 0.81585 0.92026 0.21421 0.16025 0.15348 1.17443 0.81415 0.75697 0.52367 0.89425 0.87790 0.82808 -0.01053 0.18812 0.18558 1.17443 0.81417 0.75813 0.51396 0.91025 0.86172 0.82738 0.09530 0.06962 0.18140 1.17442 0.81419 0.75588 0.52447 0.91892 0.86524 0.82017 0.13615 0.09787 0.12981 0.50953 0.21737 0.50683 0.20586 0.51602 0.25204 0.51378 0.23645 0.50841 0.19658 0.50866 0.18713 0.51535 0.25256 0.51529 0.25250 0.51518 0.25117 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br S C C C C C C C C H H H H H H H H H -0.038540 0.207251 -0.157202 -0.630783 -0.185214 -0.261866 -0.596869 -0.232612 -0.206367 -0.237119 0.273105 0.287318 0.231944 0.249774 0.295011 0.304215 0.232091 0.232212 0.233652 0.00000 -7.84285618e-01 -8.70386467e-02 2.45703117e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9935 -0.2212 0.0625 2.0067 -77.3493 -80.1426 -76.0554 -6.3231 3.4226 5.5582 0.4998 -2.2935 1.7937 -6.3231 3.4226 5.5582 -203.4901 -6.6763 0.8696 -65.4836 -22.8859 1.6659 -48.1492 -0.6633 1.3656 -3.7654 -3034.3795 -857.9508 -295.9077 -366.8072 185.8996 -265.4150 38.0004 125.1736 28.7702 -643.0499 -555.3732 -188.8641 42.0973 49.2090 -93.5306 0 -721.1747895 4.935E-9 6.252E-5 0.3715761,-1.7051314,1.3335553,-4.7010582,2.5446364,4.132352 C01 [X(C8H9Br1S1)] -0.7842856 -0.0870386 0.0245703 @ -0.000040472 -0.000061820 -0.000020243 -0.000029054 -0.000077382 -0.000048642 -0.000061275 0.000017039 -0.000035540 -0.000177461 0.000113458 0.000064725 -0.000084108 -0.000038221 0.000065833 0.000000026 0.000066824 -0.000047060 0.000081686 0.000059369 0.000042499 0.000111742 0.000107740 -0.000139345 0.000050100 -0.000019898 -0.000080567 -0.000014513 -0.000069084 0.000122637 0.000090924 -0.000005849 -0.000088240 0.000093653 -0.000023419 -0.000025462 0.000050236 0.000014180 0.000055287 -0.000049788 -0.000009020 0.000023890 0.000019611 0.000024597 0.000015392 -0.000019201 -0.000074567 0.000017792 -0.000016116 -0.000002053 0.000054813 -0.000009336 -0.000047376 -0.000003784 0.000003346 0.000025480 0.000026016 208.05459999999994 AuxInfo=1/0/N:10,8,9,5,6,7,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:19BrSC3CC3C3CC3C3C3HHHHHHHHH/rB:;s2;s2;s3;s3;s1s4;s5;s6;s8s9;s4;s4;s5;s6;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000078553 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H9BrS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.05459999999994 0 1 AuxInfo=1/0/N:10,8,9,5,6,7,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:19BrSC3CC3C3CC3C3C3HHHHHHHHH/rB:;s2;s2;s3;s3;s1s4;s5;s6;s8s9;s4;s4;s5;s6;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21008.inp" -scrdir="/scratch/" chk=000078553-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000078553 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 32 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 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 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 (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| 0.000204 0.000074 0.107918 0.038985 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.631687e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 531.0091616536 127 283 127 40 40 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 0 208.05459999999994 AuxInfo=1/0/N:10,8,9,5,6,7,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:19BrSC3CC3C3CC3C3C3HHHHHHHHH/rB:;s2;s2;s3;s3;s1s4;s5;s6;s8s9;s4;s4;s5;s6;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.684336 0.000000 5.215063 1.847208 0.000000 2.931114 1.899603 2.926570 0.000000 5.086246 2.877471 1.414697 3.233321 0.000000 6.332975 2.786883 1.416648 4.178947 2.452304 0.000000 2.046738 2.809431 3.381449 1.522196 3.646887 4.407646 0.000000 6.113051 4.180114 2.446456 4.604755 1.413834 2.825055 4.804809 0.000000 7.189232 4.118522 2.448775 5.312544 2.827854 1.413087 5.411500 2.443074 0.000000 7.096248 4.677755 2.833506 5.491610 2.455129 2.453224 5.581677 1.414018 1.414275 0.000000 3.093670 2.495403 3.056319 1.100596 2.892271 4.448135 2.193077 4.220627 5.404810 5.319116 0.000000 3.150316 2.417069 3.849532 1.101699 4.256038 5.038573 2.186397 5.651506 6.262086 6.524554 1.787141 0.000000 4.516076 3.051908 2.189596 2.828929 1.095145 3.450909 3.405336 2.171101 3.922735 3.440649 2.161578 3.794483 0.000000 6.731666 2.879020 2.180246 4.500861 3.443755 1.095406 4.711728 3.920348 2.180976 3.446136 4.981004 5.205128 4.357078 0.000000 2.563108 3.049875 3.865428 2.194986 4.430999 4.651613 1.099263 5.561553 5.747834 6.141970 3.117767 2.520840 4.356777 4.712639 0.000000 2.559103 3.061677 2.986609 2.199212 3.072436 3.898951 1.099793 4.020896 4.691541 4.745443 2.572958 3.118048 3.005676 4.360733 1.812461 0.000000 6.364654 5.048569 3.435580 5.184658 2.171932 3.920611 5.360222 1.095579 3.438616 2.180879 4.612623 6.220280 2.486674 5.015882 6.225686 4.558962 0.000000 8.120417 4.957398 3.438275 6.273708 3.923364 2.172136 6.303124 3.438755 1.095533 2.181431 6.446391 7.185090 5.018256 2.503319 6.516664 5.581013 4.348754 0.000000 7.974122 5.772596 3.928659 6.542064 3.447361 3.445755 6.562348 2.181605 2.181776 1.095156 6.317749 7.588910 4.342750 4.351395 7.128473 5.662295 2.516229 2.516920 0.000000 C8H9BrS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.05459999999994 AuxInfo=1/0/N:10,8,9,5,6,7,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:19BrSC3CC3C3CC3C3C3HHHHHHHHH/rB:;s2;s2;s3;s3;s1s4;s5;s6;s8s9;s4;s4;s5;s6;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;; 1.5713723 0.3114024 0.2774829 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= 3321 NPrTT= 15974 LenC2= 3192 LenP2D= 10936. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 127 RedAO= T EigKep= 1.14D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 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= 126 126 126 126 126 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -721.002136758981 -721.037149540633 -0.035012781652 -721.164808386826 -0.127658846193 -721.165336828247 -0.000528441422 -721.174090967716 -0.008754139469 -721.174726079435 -0.000635111719 -721.174745991886 -0.000019912451 -721.174751468836 -0.000005476949 -721.174751631512 -0.000000162676 -721.174751704161 -0.000000072649 -721.174751706729 -0.000000002568 -721.174751707199 -0.000000000470 -721.174751707204 -0.000000000005 -721.174751707 13 7.094948774756e+02 -2.751996723890e+03 7.903179330533e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=34153729. IVT= 68961 IEndB= 68961 NGot= 4160749568 MDV= 4127644352 LenX= 4127644352 LenY= 4127627782 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= 8128 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= 4160749247 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=34090604. 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= 8128 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. 58 vectors produced by pass 0 Test12= 5.80D-15 1.67D-09 XBig12= 3.01D+02 7.94D+00. AX will form 58 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.80D-15 1.67D-09 XBig12= 4.40D+01 1.25D+00. 57 vectors produced by pass 2 Test12= 5.80D-15 1.67D-09 XBig12= 4.05D-01 8.22D-02. 57 vectors produced by pass 3 Test12= 5.80D-15 1.67D-09 XBig12= 9.85D-05 1.56D-03. 36 vectors produced by pass 4 Test12= 5.80D-15 1.67D-09 XBig12= 2.55D-08 2.01D-05. 4 vectors produced by pass 5 Test12= 5.80D-15 1.67D-09 XBig12= 1.86D-12 1.23D-07. 2 vectors produced by pass 6 Test12= 5.80D-15 1.67D-09 XBig12= 7.10D-16 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 271 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.918 -5.726 112.235 -20.576 -9.840 74.063 285.541 -5.095 227.926 -56.197 -31.652 132.093 (Enter /mnt/data/applications/G09/g09/l716.exe) PT396.600S 2017-06-13T09:41:10.000+02:00 -88.10117 -9.96220 -9.95046 -9.95033 -9.92189 -9.92040 -9.92014 -9.91968 -9.91652 -7.70205 -5.72545 -5.72036 -5.71119 -0.79574 -0.76793 -0.72925 -0.68988 -0.68649 -0.63038 -0.57241 -0.55842 -0.53324 -0.47500 -0.44368 -0.42030 -0.41526 -0.39243 -0.39077 -0.38682 -0.36131 -0.34735 -0.34091 -0.32010 -0.31313 -0.29113 -0.25861 -0.24628 -0.24441 -0.23928 -0.20033 -0.06846 -0.05118 -0.04794 0.00259 0.01355 0.03505 0.03935 0.05364 0.08384 0.09989 0.11190 0.11520 0.12497 0.13261 0.14328 0.14802 0.15848 0.18746 0.19265 0.20785 0.21466 0.24239 0.25326 0.26428 0.26500 0.27678 0.29327 0.30749 0.31456 0.32838 0.34637 0.35334 0.35804 0.36865 0.37869 0.39026 0.40087 0.40512 0.41228 0.42566 0.43247 0.43563 0.44756 0.46652 0.47380 0.48519 0.50790 0.55086 0.57936 0.60432 0.60512 0.62322 0.62710 0.66680 0.73384 0.75147 0.83189 0.88181 0.90625 0.90924 0.93421 0.96625 0.98653 1.00229 1.04863 1.07646 1.10563 1.12628 1.15785 1.19553 1.26000 1.31745 1.47132 5.12784 5.14120 5.22206 6.15854 7.46597 22.27255 22.46459 22.52506 22.53682 22.59006 22.62493 22.65215 22.75945 191.68702 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 S C C C C C C C C H H H H H H H H H -0.038522 0.207132 -0.156973 -0.630716 -0.185244 -0.261909 -0.596896 -0.232592 -0.206398 -0.237149 0.273084 0.287300 0.231936 0.249769 0.295013 0.304202 0.232077 0.232221 0.233664 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br S C C C C C C C C -0.038522 0.207132 -0.156973 -0.070332 0.046691 -0.012140 0.002320 -0.000515 0.025824 -0.003486 0.00000 7.69821630e-01 -1.62742823e-01 -6.24994702e-02 1.71917698e+02 -5.72620220e+00 1.12235418e+02 -2.05756579e+01 -9.84036855e+00 7.40633481e+01 -25.6008 -6.3649 -5.8766 -0.0017 0.0012 0.0018 8.6785 35.0960 88.7885 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 -25.2348 34.9662 88.7657 164.9928 174.1254 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