Gaussian 09 GINC-KIMIK2030 CBGUSER 000133030 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 187.02366099999995 0 1 AuxInfo=1/0/N:12,8,9,11,10,6,3,4,5,7,2,1/E:(8,9)/CRV:4.3,5.3,6.1,7.1,10.1,12.4/rA:21P4OO1OOO1O1CCC3C3CHHHHHHHHH/rB:s1;;s1;s1;;s1;;s2;s3s8s9;s6s8;s11;s8;s8;s9;s9;s12;s12;s12;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3573.inp" -scrdir="/scratch/" chk=000133030.chk nprocshared=4 mem=7GB #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 000133030 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 31 16 16 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 2 3 4 5 6 8 8 8 8 9 9 9 11 12 12 12 2 4 5 7 9 10 20 21 11 10 11 13 14 10 15 16 12 17 18 19 1.6215 1.6172 1.6171 1.5009 1.4118 1.2299 0.9809 0.9809 1.2297 1.5158 1.5147 1.0951 1.0952 1.5166 1.0937 1.0937 1.5072 1.0935 1.0928 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 4 4 5 1 1 1 10 10 10 11 11 13 2 2 2 10 10 15 3 3 8 6 6 8 11 11 11 17 17 18 1 1 1 1 1 1 2 4 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 4 5 7 5 7 7 9 20 21 11 13 14 13 14 14 10 15 16 15 16 16 8 9 9 8 12 12 17 18 19 18 19 19 103.6762 103.0716 114.886 103.2967 115.3172 114.9773 118.6485 118.9292 118.9364 116.618 107.7247 107.5811 107.6557 107.6246 109.5139 110.809 109.6877 109.7154 108.2219 108.2348 110.1462 122.7167 121.6012 115.6558 123.0721 120.8032 116.0926 109.7388 109.6009 109.5694 108.6977 109.0003 110.2163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 7 2 5 7 2 4 7 1 1 1 11 11 13 13 14 14 10 10 13 13 14 14 2 2 15 15 16 16 6 6 6 8 8 8 1 1 1 1 1 1 1 1 1 2 2 2 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 2 2 2 4 4 4 5 5 5 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 20 20 20 21 21 21 10 15 16 3 9 3 9 3 9 6 12 6 12 6 12 3 8 3 8 3 8 17 18 19 17 18 19 53.2799 -54.1477 -179.9909 175.0092 -77.7321 48.552 -173.8473 78.4377 -48.0629 -179.9968 60.579 -60.539 -1.0482 -179.2095 -122.1351 59.7036 119.8865 -58.2747 -3.5419 178.5077 117.5815 -60.3689 -124.4537 57.5959 2.6064 -179.21 122.9074 -58.9089 -117.7368 60.4469 4.3637 123.6591 -115.2834 -177.6358 -58.3405 62.7171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 126 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 21 21 21 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= 4465 NPrTT= 22433 LenC2= 3931 LenP2D= 12989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.97D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 81 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00095 0.00199 0.00323 0.00531 0.00753 0.01310 0.02550 0.02888 0.05312 0.06231 0.06536 0.06702 0.07166 0.07444 0.07484 0.08323 0.09688 0.11376 0.12042 0.12247 0.13226 0.13612 0.15530 0.15995 0.16043 0.16151 0.16702 0.17165 0.19371 0.21693 0.23294 0.23678 0.25000 0.26024 0.26752 0.27410 0.29250 0.31123 0.32181 0.33611 0.34132 0.34307 0.34389 0.34474 0.34502 0.34810 0.34862 0.36414 0.40433 0.42985 0.50788 0.53906 0.60535 0.85140 0.90566 0.99793 RFO step: Lambda=-7.44975372D-09. 1 2 0.00034412 0.00000008 0.00000007 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 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 3.29733 3.20272 3.29039 2.97500 2.75383 2.39024 1.92409 1.86980 2.37087 2.87971 2.94845 2.08661 2.07998 2.88476 2.09111 2.09762 2.86031 2.07909 2.09114 2.09182 1.81094 1.70289 2.02067 1.84868 2.01617 2.02629 2.13773 1.93978 2.00619 1.89644 1.92197 1.90342 1.87472 1.93438 1.93256 1.98785 1.84691 1.94171 1.90284 1.88898 1.89313 2.11169 2.15549 2.01568 2.09140 2.16453 2.02689 1.93121 1.92003 1.92043 1.92119 1.90816 1.86155 1.44737 -0.44646 -2.60798 -0.51520 1.26806 -2.74582 -2.76107 1.65980 -0.60365 -1.30974 2.88353 0.83082 -1.68210 1.43287 2.55218 -0.61604 0.42827 -2.73996 -1.37369 1.74002 0.70510 -2.46438 2.81831 -0.35116 0.29064 -2.82357 2.34866 -0.76556 -1.87855 1.29041 0.08841 2.21504 -2.02214 -3.02400 -0.89737 1.14863 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00006 0.00001 0.00000 0.00001 0.00003 0.00002 0.00001 -0.00002 -0.00003 0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00009 0.00000 0.00002 0.00003 -0.00007 -0.00001 0.00005 -0.00006 0.00009 -0.00002 0.00000 -0.00004 -0.00001 -0.00002 -0.00007 0.00003 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00005 0.00005 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00007 -0.00004 0.00030 0.00039 0.00033 0.00085 0.00087 0.00087 -0.00030 -0.00031 -0.00033 -0.00030 -0.00025 -0.00029 -0.00024 -0.00026 -0.00021 0.00027 0.00034 0.00028 0.00034 0.00022 0.00028 0.00019 0.00014 0.00020 0.00015 0.00021 0.00016 -0.00005 -0.00005 -0.00005 -0.00012 -0.00012 -0.00012 -0.00003 0.00003 -0.00001 0.00003 -0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00003 0.00004 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00005 -0.00007 0.00008 0.00010 -0.00004 -0.00003 -0.00001 -0.00008 0.00002 -0.00005 0.00002 0.00001 0.00000 -0.00002 0.00004 -0.00007 0.00000 0.00004 0.00000 0.00004 -0.00001 0.00002 -0.00005 0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00020 0.00013 0.00017 0.00012 0.00005 0.00007 -0.00088 -0.00083 -0.00084 -0.00020 -0.00016 -0.00017 0.00006 0.00004 0.00008 0.00005 0.00001 -0.00002 -0.00032 -0.00031 -0.00032 -0.00032 -0.00028 -0.00028 0.00004 0.00007 0.00000 0.00003 0.00001 0.00004 0.00007 0.00010 0.00009 0.00007 0.00010 0.00008 0.00000 -0.00002 0.00001 0.00003 0.00000 0.00004 -0.00001 0.00000 -0.00004 -0.00006 0.00008 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00002 0.00008 0.00012 -0.00001 -0.00010 -0.00002 -0.00003 -0.00005 0.00004 0.00000 0.00002 -0.00004 -0.00004 0.00002 -0.00013 0.00003 0.00005 0.00002 0.00005 -0.00001 0.00001 -0.00009 0.00009 0.00000 0.00004 -0.00004 0.00002 0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00017 0.00006 0.00014 0.00042 0.00044 0.00040 -0.00003 0.00004 0.00003 -0.00050 -0.00047 -0.00050 -0.00023 -0.00021 -0.00021 -0.00019 -0.00024 -0.00022 -0.00005 0.00002 -0.00005 0.00002 -0.00007 0.00000 0.00023 0.00021 0.00020 0.00017 0.00022 0.00020 0.00002 0.00004 0.00003 -0.00005 -0.00003 -0.00004 3.29733 3.20270 3.29039 2.97504 2.75382 2.39028 1.92409 1.86980 2.37083 2.87965 2.94853 2.08661 2.07997 2.88479 2.09112 2.09761 2.86032 2.07909 2.09113 2.09182 1.81084 1.70291 2.02075 1.84880 2.01616 2.02619 2.13772 1.93974 2.00614 1.89648 1.92197 1.90343 1.87468 1.93434 1.93258 1.98772 1.84694 1.94176 1.90286 1.88903 1.89312 2.11170 2.15539 2.01576 2.09140 2.16457 2.02686 1.93123 1.92006 1.92041 1.92119 1.90816 1.86154 1.44754 -0.44640 -2.60784 -0.51478 1.26850 -2.74542 -2.76111 1.65984 -0.60362 -1.31025 2.88306 0.83033 -1.68233 1.43266 2.55197 -0.61623 0.42802 -2.74018 -1.37374 1.74005 0.70505 -2.46435 2.81824 -0.35116 0.29088 -2.82336 2.34886 -0.76538 -1.87833 1.29061 0.08843 2.21508 -2.02211 -3.02405 -0.89740 1.14859 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000007 0.001602 0.000344 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.195763e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 2 3 4 5 6 8 8 8 8 9 9 9 11 12 12 12 2 4 5 7 9 10 20 21 11 10 11 13 14 10 15 16 12 17 18 19 1.7449 1.6948 1.7412 1.5743 1.4573 1.2649 1.0182 0.9895 1.2546 1.5239 1.5603 1.1042 1.1007 1.5265 1.1066 1.11 1.5136 1.1002 1.1066 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 4 4 5 1 1 1 10 10 10 11 11 13 2 2 2 10 10 15 3 3 8 6 6 8 11 11 11 17 17 18 1 1 1 1 1 1 2 4 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 4 5 7 5 7 7 9 20 21 11 13 14 13 14 14 10 15 16 15 16 16 8 9 9 8 12 12 17 18 19 18 19 19 103.7591 97.5684 115.7757 105.9214 115.5182 116.0979 122.4831 111.141 114.946 108.658 110.1205 109.0578 107.4136 110.8316 110.7274 113.8955 105.8201 111.2516 109.0247 108.2303 108.4685 120.991 123.5003 115.4898 119.8281 124.0185 116.1325 110.6504 110.0096 110.0327 110.0762 109.3298 106.6591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 4 5 7 2 5 7 2 4 7 1 1 1 11 11 13 13 14 14 10 10 13 13 14 14 2 2 15 15 16 16 6 6 6 8 8 1 1 1 1 1 1 1 1 1 2 2 2 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 2 2 2 4 4 4 5 5 5 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 9 9 9 20 20 20 21 21 21 10 15 16 3 9 3 9 3 9 6 12 6 12 6 12 3 8 3 8 3 8 17 18 19 17 18 82.928 -25.5801 -149.4264 -29.5186 72.6542 -157.324 -158.1979 95.0995 -34.5864 -75.0428 165.2142 47.6026 -96.377 82.0972 146.2292 -35.2966 24.5378 -156.988 -78.7067 99.6959 40.399 -141.1983 161.4771 -20.1203 16.6526 -161.7788 134.5682 -43.8632 -107.6333 73.9353 5.0657 126.9125 -115.8602 -173.2624 -51.4156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.02366099999995 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0.01670 0.01867 -0.06224 -0.07227 0.02553 -0.02728 -0.00215 0.02164 -0.00054 0.02112 -0.03617 0.01814 0.01021 -0.01544 0.00004 0.02214 -0.01462 -0.00648 -0.01303 0.02614 -0.03254 0.00598 -0.00789 0.02752 0.01506 -0.03141 0.00448 0.00210 -0.02975 -0.01528 0.62233 0.92289 0.39294 -0.01024 -0.76051 -0.15090 0.09944 -0.83921 -0.38568 0.15179 0.21422 0.01006 -0.00840 -0.05458 0.01757 0.05395 -0.05079 -0.01886 0.01582 0.02058 0.08478 0.04869 -0.04336 -0.08723 0.01609 -0.20549 -0.22390 -0.09522 -0.24793 -0.17517 -0.09358 -0.05019 0.11591 -0.02581 0.15516 -0.24273 0.01574 -0.11415 -0.33420 -0.06197 -0.02365 -0.03808 -0.18438 -0.15186 0.06431 -0.21050 0.10064 -0.67695 -0.10931 -0.22343 0.02916 1.03416 0.64680 -1.13226 -1.00362 -0.09315 0.20070 0.24467 0.25515 -0.09482 0.04018 -0.18581 -0.04766 0.10763 0.04062 -0.20211 -0.22173 -0.19108 0.06728 0.03803 0.00047 0.20012 -0.06392 0.08680 0.02945 0.00319 -0.36485 -0.04802 0.12764 0.10101 -0.06943 0.00352 -0.00253 0.00640 0.00115 0.00119 0.04326 0.00320 0.00023 0.00025 -0.00067 0.02366 -0.01498 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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|20 H 1S|2S|21 H 1S|2S 0.74216 1.22747 0.95176 1.02965 1.03400 0.08728 1.83322 1.83279 1.82984 0.16410 0.16480 0.16597 0.60405 0.59467 0.55919 0.28159 0.21380 0.27229 1.13224 0.85948 0.92911 0.94699 0.98554 1.16092 1.33294 0.21637 0.40228 0.51534 1.13256 0.85908 0.98601 0.85561 1.37070 1.08181 0.91288 0.40970 0.18031 0.31971 1.13215 0.85969 0.92083 0.93438 1.12728 1.20914 1.17959 0.41340 0.47534 0.44337 1.13215 0.85969 0.92088 0.93422 1.12731 1.21403 1.17482 0.41541 0.47931 0.43884 1.13254 0.85913 0.98208 0.85394 1.36386 1.09153 0.91937 0.41713 0.19466 0.32909 1.13260 0.85910 0.96280 0.97988 1.08517 1.08295 1.20871 0.40161 0.37989 0.48817 1.17415 0.81411 0.72795 0.64660 0.88697 0.91944 0.93061 0.09115 0.17716 0.20735 1.17425 0.81411 0.74383 0.62928 0.81332 0.85176 0.99265 0.03789 0.10716 0.16471 1.17457 0.81386 0.78934 0.33332 0.92410 0.87572 0.68025 0.04293 0.01679 0.16407 1.17462 0.81394 0.79462 0.31093 0.92292 0.87732 0.66689 0.05298 0.00820 0.16034 1.17417 0.81424 0.72988 0.69834 0.90593 0.92598 0.92641 0.18139 0.20738 0.19860 0.50693 0.24123 0.50740 0.24339 0.51266 0.23585 0.51237 0.23520 0.50767 0.22553 0.50971 0.26140 0.50896 0.25780 0.46450 0.12283 0.46464 0.12324 0.7372 -10.0315 0.0259 10.0586 -66.0623 -83.8445 -73.6138 -7.3245 0.2055 -0.0143 8.4446 -9.3376 0.8931 -7.3245 0.2055 -0.0143 -13.9263 2.3327 0.4433 -7.6655 -127.5905 -0.2834 -13.2640 0.6546 0.0020 0.3849 -3776.0320 -432.0834 -209.4304 -330.1416 4.8138 -49.5050 0.4894 -0.0805 -0.6707 -772.7748 -637.0642 -90.7384 -2.4774 -0.4372 -26.6344 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.02366099999995 AuxInfo=1/0/N:12,8,9,11,10,6,3,4,5,7,2,1/E:(8,9)/CRV:4.3,5.3,6.1,7.1,10.1,12.4/rA:21P4OO1OOO1O1CCC3C3CHHHHHHHHH/rB:s1;;s1;s1;;s1;;s2;s3s8s9;s6s8;s11;s8;s8;s9;s9;s12;s12;s12;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.744870 0.000000 3.337080 2.849388 0.000000 1.694806 2.706221 2.694399 0.000000 1.741197 2.622337 3.613309 2.742838 0.000000 5.974994 4.360430 4.103589 6.245241 6.155557 0.000000 1.574304 2.812833 4.842333 2.765801 2.814591 7.168684 0.000000 4.961576 3.851818 2.430437 4.925560 4.731412 2.440442 6.446918 0.000000 2.810577 1.457263 2.462048 3.508713 2.874508 3.324774 4.103559 2.579688 0.000000 3.482873 2.501239 1.264860 3.445194 3.505722 3.129259 4.979876 1.523879 1.526550 0.000000 5.778490 4.366543 3.296808 5.749250 5.892503 1.254611 7.131855 1.560250 3.272029 2.505571 0.000000 6.695562 5.414456 3.789344 6.320307 6.963160 2.447427 8.057300 2.608782 4.516457 3.458343 1.513613 0.000000 5.239158 4.118287 3.263078 5.492940 4.720872 2.621451 6.674311 1.104186 2.683032 2.167736 2.164433 3.424650 0.000000 5.507547 4.644838 2.574813 5.187650 5.183842 3.316710 7.054275 1.100679 3.474595 2.151523 2.206200 2.671209 1.814112 0.000000 3.687651 2.056050 3.231061 4.455316 3.867667 2.577151 4.777987 2.716372 1.106569 2.157811 2.918600 4.279586 2.700259 3.775412 0.000000 3.000786 2.127997 3.084245 3.914462 2.415668 3.961414 4.251586 2.932567 1.110011 2.150042 3.914846 5.245156 2.664665 3.735341 1.798563 0.000000 7.327159 5.930305 4.639753 7.006960 7.750937 2.605149 8.582092 3.548007 5.148886 4.290800 2.162419 1.100207 4.268775 3.748709 4.730068 5.959055 0.000000 6.272421 5.184759 3.212841 5.652348 6.671014 3.192339 7.634765 2.807173 4.487700 3.258884 2.159120 1.106581 3.824739 2.692834 4.470468 5.289227 1.808540 0.000000 7.441830 6.248118 4.367487 7.014244 7.511633 3.136695 8.875977 2.916568 5.216943 4.050636 2.159688 1.106945 3.591799 2.641131 5.043525 5.790988 1.800562 1.775434 0.000000 2.270201 2.666224 1.731046 1.018186 3.034348 5.516616 3.594306 4.077806 3.109252 2.664320 4.895057 5.376479 4.758424 4.262036 4.039417 3.633539 6.109220 4.682649 6.033346 0.000000 2.337530 3.518846 4.480445 3.256287 0.989454 7.126047 2.973851 5.642577 3.850524 4.458882 6.856947 7.915385 5.580023 6.024156 4.814619 3.301140 8.723953 7.597830 8.427601 3.719285 0.000000 1.9014300 0.3681557 0.3525345 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 22433 LenC2= 4041 LenP2D= 13488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.41D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 142 142 143 143 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -987.042539823836 -987.109778114870 -0.067238291034 -987.172128973332 -0.062350858462 -986.660127296804 0.512001676529 -987.596818059194 -0.936690762390 -987.610092906343 -0.013274847149 -987.612917061666 -0.002824155323 -987.614232475870 -0.001315414204 -987.614252473849 -0.000019997979 -987.614258149867 -0.000005676018 -987.614259195522 -0.000001045655 -987.614337814035 -0.000078618513 -987.614337733403 0.000000080632 -987.614337898532 -0.000000165129 -987.614337940803 -0.000000042272 -987.614337955737 -0.000000014934 -987.614337956033 -0.000000000296 -987.614337956081 -0.000000000048 -987.614337956108 -0.000000000027 -987.614337956 19 9.850883906274e+02 -4.009431693000e+03 1.197052856202e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.90022577e-01 -3.94668441e+00 1.01860081e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 15 8 8 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.002740689 0.016685105 0.000565629 -0.017546057 0.022822594 -0.000786401 0.006056787 0.027972024 -0.000243638 -0.003779360 -0.038449456 -0.047742232 -0.003467995 -0.038785481 0.048264322 -0.010428118 0.034654839 0.000390277 0.056466907 0.059982555 -0.000350748 0.006569846 -0.002989063 -0.000620078 -0.022320199 -0.016075538 0.001772341 -0.001531318 0.002671789 -0.003037387 -0.003364193 -0.010279268 0.003238130 -0.001880185 0.000081716 -0.003202347 0.000187777 -0.011308981 0.003496321 0.000817361 -0.011608685 -0.002824765 0.000444844 -0.010071233 0.006151530 -0.000032587 -0.009754471 -0.006300275 -0.003595588 0.002987604 0.000392643 -0.000943482 -0.009524275 -0.004062479 -0.000983835 -0.008553199 0.004868962 0.001098274 -0.000258854 -0.005743180 0.000971808 -0.000199723 0.005773374 0.059982555 0.017582236 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -987.677242704404 -987.677255671856 -0.000012967452 -987.677255492769 0.000000179087 -987.677255773728 -0.000000280958 -987.677255815218 -0.000000041490 -987.677255820017 -0.000000004799 -987.677255820295 -0.000000000278 -987.677255820365 -0.000000000070 -987.677255820379 -0.000000000014 -987.677255820 9 9.838053383262e+02 -4.033302334418e+03 1.209580287066e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.533759 -18.819402 -18.811886 -18.809812 -18.801888 -18.790025 -18.759568 -10.048263 -10.040008 -9.994577 -9.957320 -9.933045 -6.502184 -4.718709 -4.718556 -4.717872 -1.018342 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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 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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|20 H 1S|2S|21 H 1S|2S 0.74226 1.22731 0.95372 1.02841 1.04612 0.21779 1.83046 1.82867 1.82926 0.16487 0.16583 0.16562 0.56677 0.54212 0.54979 0.23879 0.23952 0.27708 1.13242 0.85938 0.93918 0.94091 1.02824 1.12467 1.25324 0.33303 0.39548 0.49490 1.13249 0.85922 0.96908 0.87574 1.19323 1.06181 1.12627 0.41850 0.35101 0.27157 1.13238 0.85942 0.94004 0.95726 1.13243 1.26322 1.03888 0.40881 0.54538 0.38697 1.13235 0.85956 0.93348 0.94980 1.08789 1.04108 1.31138 0.38894 0.41916 0.58356 1.13257 0.85911 0.98175 0.86057 1.21437 1.06771 1.07694 0.41145 0.36493 0.21396 1.13277 0.85898 0.97459 1.00076 1.03448 1.11482 1.15475 0.40277 0.44205 0.46487 1.17423 0.81412 0.72870 0.70532 0.85665 0.88775 0.96110 0.08283 0.14299 0.22490 1.17436 0.81415 0.74540 0.64174 0.85539 0.83216 0.92594 0.10147 0.12602 0.14452 1.17473 0.81385 0.80337 0.33782 0.82467 0.72883 0.87131 0.05186 0.09429 0.03165 1.17474 0.81391 0.80142 0.34322 0.82231 0.72845 0.86698 0.08242 0.11682 0.01347 1.17419 0.81431 0.72904 0.71053 0.90849 0.92530 0.90823 0.18187 0.20683 0.19390 0.50266 0.23454 0.50551 0.23413 0.50000 0.20059 0.49865 0.22951 0.50442 0.22981 0.50052 0.23814 0.50114 0.24917 0.43962 0.13876 0.46564 0.12768 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 P O O O O O O C C C C C H H H H H H H H H 1.385585 -0.501445 -0.258924 -0.664789 -0.707197 -0.183358 -0.580850 -0.578591 -0.361156 0.267642 0.236263 -0.752690 0.262802 0.260361 0.299409 0.271840 0.265769 0.261344 0.249689 0.421619 0.406679 0.00000 -1.94347888e+00 -2.33870996e+00 -7.96179921e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9398 -5.9444 -2.0237 7.9896 -79.2930 -76.4943 -86.0433 -11.4981 6.0326 -1.8521 1.3172 4.1159 -5.4331 -11.4981 6.0326 -1.8521 -114.4174 36.0291 -36.3600 -41.9305 -51.6110 -56.3501 -26.0896 12.0666 -12.4324 -11.4156 -2979.7140 -447.1991 -477.0852 -513.7300 -16.6401 -274.3673 2.1922 -36.7892 7.2467 -590.7697 -675.5174 -156.9192 -1.9710 -22.1078 -107.4154 0 -987.6772558 6.916E-9 1.206E-5 0.9792777,3.0600981,-4.0393758,-8.5485219,4.4850644,-1.3769718 C01 [X(C5H9O6P1)] -1.9434789 -2.33871 -0.7961799 @ -0.000015855 -0.000018669 -0.000020444 -0.000022330 -0.000004091 -0.000018173 0.000008584 -0.000005266 -0.000018539 0.000009119 -0.000004164 -0.000009355 0.000003352 -0.000002520 0.000014909 0.000002992 0.000004513 -0.000021088 0.000019711 0.000009588 -0.000002827 0.000016228 -0.000010743 -0.000008704 0.000030865 0.000013565 0.000012476 -0.000028505 -0.000013699 0.000018226 -0.000017829 0.000021785 0.000027151 0.000006430 0.000001619 -0.000004101 -0.000002307 0.000006049 0.000012118 -0.000001984 -0.000000785 0.000011154 -0.000002787 0.000009288 0.000000787 -0.000005448 0.000006099 0.000007248 0.000000028 0.000003229 -0.000007855 -0.000001722 -0.000006636 -0.000006137 0.000001292 -0.000003900 0.000001746 0.000001829 -0.000003028 0.000004006 -0.000001664 -0.000002234 0.000007400 187.02366099999995 AuxInfo=1/0/N:12,8,9,11,10,6,3,4,5,7,2,1/E:(8,9)/CRV:4.3,5.3,6.1,7.1,10.1,12.4/rA:21P4OO1OOO1O1CCC3C3CHHHHHHHHH/rB:s1;;s1;s1;;s1;;s2;s3s8s9;s6s8;s11;s8;s8;s9;s9;s12;s12;s12;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000133030 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H9O6P)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 187.02366099999995 0 1 AuxInfo=1/0/N:12,8,9,11,10,6,3,4,5,7,2,1/E:(8,9)/CRV:4.3,5.3,6.1,7.1,10.1,12.4/rA:21P4OO1OOO1O1CCC3C3CHHHHHHHHH/rB:s1;;s1;s1;;s1;;s2;s3s8s9;s6s8;s11;s8;s8;s9;s9;s12;s12;s12;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6526.inp" -scrdir="/scratch/" chk=000133030-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 000133030 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 31 16 16 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000124 0.000040 0.068286 0.024383 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.623309e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 852.2394874010 146 336 146 51 51 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.02366099999995 AuxInfo=1/0/N:12,8,9,11,10,6,3,4,5,7,2,1/E:(8,9)/CRV:4.3,5.3,6.1,7.1,10.1,12.4/rA:21P4OO1OOO1O1CCC3C3CHHHHHHHHH/rB:s1;;s1;s1;;s1;;s2;s3s8s9;s6s8;s11;s8;s8;s9;s9;s12;s12;s12;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.744870 0.000000 3.337079 2.849387 0.000000 1.694806 2.706221 2.694398 0.000000 1.741197 2.622336 3.613309 2.742839 0.000000 5.974994 4.360430 4.103589 6.245241 6.155557 0.000000 1.574305 2.812833 4.842333 2.765802 2.814591 7.168684 0.000000 4.961575 3.851817 2.430437 4.925560 4.731411 2.440442 6.446917 0.000000 2.810576 1.457262 2.462048 3.508713 2.874507 3.324775 4.103558 2.579688 0.000000 3.482873 2.501239 1.264860 3.445194 3.505722 3.129258 4.979876 1.523878 1.526550 0.000000 5.778490 4.366543 3.296808 5.749250 5.892503 1.254611 7.131855 1.560250 3.272029 2.505571 0.000000 6.695561 5.414456 3.789344 6.320307 6.963160 2.447427 8.057300 2.608782 4.516458 3.458342 1.513613 0.000000 5.239157 4.118287 3.263078 5.492940 4.720872 2.621451 6.674311 1.104185 2.683033 2.167735 2.164433 3.424650 0.000000 5.507547 4.644838 2.574813 5.187650 5.183842 3.316709 7.054275 1.100680 3.474596 2.151523 2.206200 2.671209 1.814112 0.000000 3.687650 2.056050 3.231061 4.455316 3.867667 2.577151 4.777987 2.716371 1.106569 2.157810 2.918599 4.279585 2.700259 3.775412 0.000000 3.000786 2.127996 3.084246 3.914462 2.415667 3.961414 4.251586 2.932567 1.110011 2.150042 3.914847 5.245156 2.664665 3.735342 1.798564 0.000000 7.327158 5.930305 4.639753 7.006960 7.750936 2.605148 8.582091 3.548007 5.148886 4.290800 2.162419 1.100207 4.268775 3.748709 4.730067 5.959055 0.000000 6.272420 5.184758 3.212841 5.652348 6.671014 3.192338 7.634765 2.807172 4.487700 3.258884 2.159120 1.106581 3.824739 2.692833 4.470468 5.289227 1.808540 0.000000 7.441829 6.248117 4.367487 7.014244 7.511632 3.136694 8.875977 2.916568 5.216943 4.050635 2.159687 1.106945 3.591799 2.641130 5.043524 5.790988 1.800562 1.775433 0.000000 2.270201 2.666223 1.731046 1.018186 3.034348 5.516616 3.594306 4.077805 3.109251 2.664320 4.895057 5.376478 4.758423 4.262036 4.039416 3.633538 6.109220 4.682649 6.033345 0.000000 2.337530 3.518846 4.480445 3.256288 0.989455 7.126047 2.973851 5.642576 3.850524 4.458882 6.856947 7.915385 5.580022 6.024156 4.814619 3.301139 8.723952 7.597830 8.427601 3.719286 0.000000 C5H9O6P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.02366099999995 AuxInfo=1/0/N:12,8,9,11,10,6,3,4,5,7,2,1/E:(8,9)/CRV:4.3,5.3,6.1,7.1,10.1,12.4/rA:21P4OO1OOO1O1CCC3C3CHHHHHHHHH/rB:s1;;s1;s1;;s1;;s2;s3s8s9;s6s8;s11;s8;s8;s9;s9;s12;s12;s12;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 1.9014301 0.3681557 0.3525345 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= 4465 NPrTT= 22433 LenC2= 4041 LenP2D= 13488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.41D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 142 142 142 142 142 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -987.130873539917 -987.198245332494 -0.067371792578 -987.029252389590 0.168992942904 -986.755302268601 0.273950120989 -987.660836347667 -0.905534079066 -987.661344454968 -0.000508107300 -987.674731108139 -0.013386653171 -987.676965422850 -0.002234314711 -987.677123442019 -0.000158019169 -987.677163571481 -0.000040129461 -987.677172911191 -0.000009339710 -987.677175932540 -0.000003021349 -987.677285713033 -0.000109780493 -987.677285800926 -0.000000087893 -987.677285842716 -0.000000041790 -987.677285935591 -0.000000092875 -987.677285949297 -0.000000013706 -987.677285950434 -0.000000001137 -987.677285950620 -0.000000000186 -987.677285950635 -0.000000000015 -987.677285950619 0.000000000016 -987.677285951 21 9.838052806431e+02 -4.033302460677e+03 1.209580406682e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 939524096 MDV= 881857019 LenX= 881857019 LenY= 881835262 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177125. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.34D-15 1.52D-09 XBig12= 1.76D+02 5.99D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.34D-15 1.52D-09 XBig12= 8.85D+01 2.06D+00. 63 vectors produced by pass 2 Test12= 7.34D-15 1.52D-09 XBig12= 1.53D-01 7.00D-02. 63 vectors produced by pass 3 Test12= 7.34D-15 1.52D-09 XBig12= 8.59D-05 9.45D-04. 46 vectors produced by pass 4 Test12= 7.34D-15 1.52D-09 XBig12= 1.39D-08 1.54D-05. 6 vectors produced by pass 5 Test12= 7.34D-15 1.52D-09 XBig12= 1.31D-12 1.51D-07. 2 vectors produced by pass 6 Test12= 7.34D-15 1.52D-09 XBig12= 3.28D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 3.66D-15 Solved reduced A of dimension 306 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.300 -1.299 88.153 1.236 0.270 75.067 198.576 -15.093 194.976 12.959 8.941 136.188 (Enter /mnt/data/applications/G09/g09/l716.exe) PT682.900S Sun Jul 9 07:26:12 2017 -76.53376 -18.81940 -18.81189 -18.80982 -18.80189 -18.79003 -18.75956 -10.04826 -10.04000 -9.99458 -9.95732 -9.93304 -6.50218 -4.71871 -4.71855 -4.71787 -1.01834 -0.99950 -0.99590 -0.95046 -0.94069 -0.89467 -0.76373 -0.71497 -0.67910 -0.59993 -0.54536 -0.52020 -0.51341 -0.49090 -0.47492 -0.47105 -0.44212 -0.43309 -0.42673 -0.40622 -0.39432 -0.38543 -0.38233 -0.36605 -0.35447 -0.35014 -0.34555 -0.31950 -0.29954 -0.29647 -0.27949 -0.26399 -0.25256 -0.24898 -0.24457 -0.12969 -0.09440 -0.07236 -0.00805 0.02385 0.05210 0.05693 0.06568 0.07948 0.08752 0.08988 0.09865 0.11122 0.12318 0.12788 0.14007 0.15065 0.15153 0.17573 0.18741 0.20870 0.21776 0.25200 0.25808 0.28457 0.31624 0.31837 0.32829 0.33061 0.34431 0.35060 0.37942 0.39587 0.40445 0.41457 0.43408 0.44827 0.45082 0.48264 0.49498 0.51674 0.56171 0.58298 0.59060 0.62537 0.64238 0.64602 0.67771 0.69203 0.71911 0.74532 0.75541 0.76321 0.79116 0.80773 0.80942 0.83582 0.86550 0.88019 0.89435 0.90363 0.93751 0.95560 0.99004 1.01983 1.04604 1.07089 1.08323 1.10540 1.12330 1.13192 1.22195 1.28279 1.35850 1.51056 1.54822 1.57811 1.65279 1.76291 4.56010 4.59583 4.69408 6.10493 22.30544 22.43702 22.53497 22.57118 22.59586 41.37643 41.42497 41.46163 41.46901 41.49735 41.54639 166.44358 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 P O O O O O O C C C C C H H H H H H H H H 1.385350 -0.501342 -0.258919 -0.664722 -0.707101 -0.183372 -0.580883 -0.578567 -0.361156 0.267601 0.236278 -0.752710 0.262812 0.260354 0.299394 0.271856 0.265780 0.261344 0.249687 0.421644 0.406672 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 P O O O O O O C C C C C 1.385350 -0.501342 -0.258919 -0.243078 -0.300429 -0.183372 -0.580883 -0.055401 0.210094 0.267601 0.236278 0.024101 0.00000 2.38162610e+00 4.42789228e-01 2.00294077e+00 1.30299622e+02 -1.29936297e+00 8.81527066e+01 1.23594656e+00 2.70237616e-01 7.50672080e+01 -4.9317 0.0013 0.0013 0.0026 2.9461 9.8589 21.2672 34.9407 55.5823 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 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