Gaussian 09 GINC-KIMIK2068 CBGUSER 000074422 EM64L-G09RevD.01 6-Jun-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 204.09269999999992 0 1 AuxInfo=1/0/N:15,13,14,7,9,8,12,10,11,6,4,5,3,1,2/E:(2,3)(8,9)(11,12)(14,15)/CRV:7.3,8.3,9.3,10.1,11.1,12.1/rA:29OOOO1O1O1CCCC3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s4s8;s2s5s8;s3s6s9;s1;s2;s3;s7;s7;s8;s9;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11510.inp" -scrdir="/scratch/" chk=000074422.chk nprocshared=4 mem=3GB #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 000074422 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 5 6 7 7 7 7 8 8 8 9 9 9 13 13 13 14 14 14 15 15 15 10 13 11 14 12 15 10 11 12 8 9 16 17 10 11 18 12 19 20 21 22 23 24 25 26 27 28 29 1.3672 1.4313 1.3656 1.431 1.3663 1.4312 1.2238 1.2243 1.2233 1.5367 1.5308 1.0974 1.0979 1.5221 1.521 1.0972 1.5122 1.0951 1.0954 1.0941 1.0941 1.0932 1.0942 1.0942 1.0933 1.0942 1.0942 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 10 11 12 8 8 8 9 9 16 7 7 7 10 10 11 7 7 7 12 12 19 1 1 4 2 2 5 3 3 6 1 1 1 21 21 22 2 2 2 24 24 25 3 3 3 27 27 28 1 2 3 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 14 15 9 16 17 16 17 17 10 11 18 11 18 18 12 19 20 19 20 20 4 8 8 5 8 8 6 9 9 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 115.5776 115.5414 115.4981 112.7042 110.5214 109.5275 109.318 109.0577 105.4466 109.7502 109.6184 110.8818 112.7956 106.9939 106.7464 111.943 110.6847 110.1374 107.1472 107.7432 109.0691 125.5038 109.4791 125.0146 125.7285 109.6936 124.5635 125.8883 108.8467 125.2638 110.2519 110.21 108.1135 110.7443 108.7302 108.7231 110.2208 110.2615 108.1186 110.7328 108.7161 108.7232 110.249 110.2446 108.1188 110.7218 108.7193 108.7195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 13 13 10 10 10 14 14 11 11 11 15 15 12 12 12 9 9 9 16 16 16 17 17 17 8 8 8 16 16 16 17 17 17 7 7 11 11 18 18 7 7 10 10 18 18 7 7 19 19 20 20 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 13 13 13 11 11 14 14 14 12 12 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 8 21 22 23 5 8 24 25 26 6 9 27 28 29 10 11 18 10 11 18 10 11 18 12 19 20 12 19 20 12 19 20 1 4 1 4 1 4 2 5 2 5 2 5 3 6 3 6 3 6 0.0023 -179.4377 61.1674 -61.3889 179.9056 0.0152 -178.6531 61.362 -61.1936 -179.9318 -0.0027 179.6233 61.2735 -61.2758 -180.0 -58.4724 65.9305 -176.464 178.8775 -56.7196 60.8858 63.1242 -172.4729 -54.8674 177.698 58.2349 -62.4559 -58.98 -178.4431 60.8661 55.8354 -63.6278 175.6814 -60.2111 120.3454 177.2509 -2.1925 60.1693 -119.2741 59.3771 -119.3101 -178.0112 3.3016 -60.7832 120.5296 178.9578 -1.4132 -59.52 120.1089 57.7191 -122.6519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 174 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6325 LenP2D= 20833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.64D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00111 0.00240 0.00360 0.00515 0.00739 0.01277 0.01283 0.02097 0.02147 0.02278 0.03626 0.03731 0.04020 0.04262 0.04538 0.04678 0.04829 0.05278 0.05445 0.06067 0.08338 0.09304 0.09748 0.10273 0.10294 0.10690 0.10768 0.10783 0.12410 0.12923 0.13793 0.14985 0.15983 0.16001 0.16014 0.16026 0.16062 0.16145 0.16258 0.16303 0.18757 0.20965 0.21983 0.23079 0.24524 0.24963 0.24991 0.25118 0.25691 0.26029 0.26962 0.27602 0.28547 0.29566 0.30274 0.30815 0.33869 0.33915 0.34138 0.34195 0.34326 0.34331 0.34336 0.34338 0.34356 0.34392 0.34409 0.34447 0.34456 0.34624 0.36077 0.37567 0.40906 0.41734 0.47123 0.50624 0.51935 0.84490 0.91891 0.94028 RFO step: Lambda=-1.48764704D-08. 1 2 3 0.00134881 0.00000128 0.00000000 0.00000118 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2.63277 2.80629 2.62970 2.80547 2.64257 2.80231 2.36563 2.36146 2.36927 2.93691 2.91449 2.08800 2.08800 2.89014 2.89903 2.09084 2.86733 2.09289 2.08481 2.08360 2.08400 2.07591 2.08405 2.08341 2.07577 2.08447 2.08465 2.07668 2.01729 2.02383 2.01802 2.00448 1.87836 1.89748 1.90496 1.91067 1.86254 1.95249 1.95768 1.88902 1.93905 1.86115 1.85858 1.94412 1.93721 1.94188 1.88326 1.90175 1.85231 2.15168 1.92547 2.20521 2.15452 1.92439 2.20346 2.14024 1.92882 2.21400 1.91956 1.92306 1.82789 1.90726 1.94297 1.94207 1.92229 1.92003 1.82747 1.90929 1.94203 1.94158 1.92497 1.92570 1.82811 1.90352 1.94031 1.94058 0.01240 3.11270 1.04675 -1.05685 3.13618 -0.03223 -3.13296 1.07153 -1.03440 -3.12219 -0.01746 3.10861 1.06156 -1.04257 -3.13245 -1.10532 1.08713 3.13242 3.05279 -1.03795 1.00735 1.04163 -3.04910 -1.00381 2.93310 0.83415 -1.22436 -1.23953 2.94471 0.88619 0.79323 -1.30571 2.91895 -1.88828 1.21045 2.19225 -0.99221 0.17384 -3.01061 -2.99146 0.19241 -0.79168 2.39219 1.22831 -1.87100 2.89269 -0.26525 -1.26005 1.86520 0.74386 -2.41408 0.00001 0.00002 -0.00004 0.00003 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 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 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00004 -0.00006 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00002 -0.00004 0.00003 0.00004 0.00001 0.00003 -0.00001 -0.00005 0.00004 0.00002 -0.00002 -0.00002 -0.00004 0.00000 0.00005 -0.00002 0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00003 0.00000 0.00003 0.00001 -0.00003 -0.00001 0.00001 0.00004 0.00001 0.00002 -0.00004 0.00000 -0.00002 -0.00004 0.00004 0.00000 -0.00001 -0.00003 0.00004 0.00012 0.00020 0.00031 0.00033 0.00030 0.00010 0.00016 -0.00037 -0.00035 -0.00034 -0.00002 -0.00003 0.00129 0.00131 0.00123 -0.00009 -0.00002 -0.00009 -0.00011 -0.00004 -0.00011 -0.00011 -0.00004 -0.00011 0.00080 0.00078 0.00077 0.00082 0.00079 0.00078 0.00086 0.00084 0.00083 -0.00078 -0.00070 -0.00082 -0.00074 -0.00082 -0.00074 0.00062 0.00068 0.00068 0.00074 0.00070 0.00076 0.00019 0.00019 0.00017 0.00016 0.00022 0.00021 0.00000 0.00001 -0.00007 0.00003 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00005 0.00003 -0.00001 -0.00001 0.00004 0.00003 0.00001 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00003 0.00004 0.00004 0.00001 0.00006 -0.00002 -0.00007 -0.00001 0.00004 -0.00004 0.00005 0.00006 -0.00006 -0.00006 0.00002 -0.00001 0.00000 -0.00005 -0.00002 0.00005 -0.00002 -0.00002 0.00004 0.00001 0.00006 -0.00006 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00002 -0.00001 -0.00006 0.00001 -0.00001 0.00000 0.00037 0.00035 0.00034 0.00006 0.00003 -0.00040 -0.00040 -0.00040 0.00000 0.00006 0.00132 0.00131 0.00128 -0.00019 -0.00010 -0.00017 -0.00019 -0.00011 -0.00017 -0.00021 -0.00013 -0.00020 -0.00024 -0.00019 -0.00024 -0.00022 -0.00017 -0.00022 -0.00028 -0.00023 -0.00029 -0.00037 -0.00037 -0.00040 -0.00040 -0.00033 -0.00032 0.00004 0.00001 0.00012 0.00008 0.00005 0.00001 -0.00003 0.00002 -0.00006 0.00000 -0.00004 0.00002 0.00001 -0.00004 -0.00003 -0.00004 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00003 0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00004 0.00000 0.00007 -0.00004 -0.00001 0.00010 -0.00004 -0.00009 0.00001 -0.00004 0.00000 0.00000 -0.00003 0.00008 -0.00003 0.00000 0.00004 -0.00001 0.00007 -0.00006 0.00001 0.00003 -0.00004 0.00000 0.00004 0.00003 -0.00002 -0.00004 0.00000 0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00003 -0.00004 0.00007 0.00002 -0.00002 -0.00008 0.00005 0.00011 0.00019 0.00068 0.00068 0.00065 0.00016 0.00019 -0.00076 -0.00076 -0.00074 -0.00001 0.00003 0.00261 0.00262 0.00251 -0.00028 -0.00013 -0.00026 -0.00030 -0.00015 -0.00028 -0.00032 -0.00017 -0.00031 0.00057 0.00059 0.00053 0.00060 0.00062 0.00056 0.00058 0.00061 0.00054 -0.00115 -0.00107 -0.00123 -0.00114 -0.00115 -0.00106 0.00066 0.00068 0.00080 0.00082 0.00075 0.00077 0.00016 0.00021 0.00011 0.00016 0.00018 0.00023 2.63278 2.80625 2.62967 2.80543 2.64257 2.80230 2.36563 2.36148 2.36928 2.93694 2.91450 2.08799 2.08800 2.89017 2.89904 2.09086 2.86734 2.09289 2.08480 2.08360 2.08400 2.07592 2.08405 2.08341 2.07577 2.08448 2.08464 2.07669 2.01731 2.02386 2.01805 2.00447 1.87838 1.89750 1.90497 1.91064 1.86255 1.95256 1.95763 1.88901 1.93914 1.86111 1.85850 1.94413 1.93717 1.94188 1.88326 1.90172 1.85239 2.15164 1.92547 2.20525 2.15451 1.92446 2.20340 2.14025 1.92885 2.21397 1.91956 1.92310 1.82792 1.90724 1.94294 1.94207 1.92232 1.92004 1.82749 1.90926 1.94203 1.94155 1.92494 1.92577 1.82813 1.90350 1.94022 1.94063 0.01251 3.11290 1.04744 -1.05617 3.13683 -0.03207 -3.13278 1.07076 -1.03516 -3.12293 -0.01747 3.10863 1.06418 -1.03995 -3.12994 -1.10560 1.08700 3.13216 3.05249 -1.03809 1.00706 1.04131 -3.04927 -1.00411 2.93366 0.83475 -1.22384 -1.23894 2.94533 0.88675 0.79381 -1.30511 2.91949 -1.88944 1.20938 2.19102 -0.99335 0.17269 -3.01167 -2.99080 0.19309 -0.79089 2.39301 1.22906 -1.87023 2.89285 -0.26505 -1.25994 1.86535 0.74404 -2.41386 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.007176 0.001349 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.895992e-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 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 5 6 7 7 7 7 8 8 8 9 9 9 13 13 13 14 14 14 15 15 15 10 13 11 14 12 15 10 11 12 8 9 16 17 10 11 18 12 19 20 21 22 23 24 25 26 27 28 29 1.3932 1.485 1.3916 1.4846 1.3984 1.4829 1.2518 1.2496 1.2538 1.5541 1.5423 1.1049 1.1049 1.5294 1.5341 1.1064 1.5173 1.1075 1.1032 1.1026 1.1028 1.0985 1.1028 1.1025 1.0984 1.1031 1.1031 1.0989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 10 11 12 8 8 8 9 9 16 7 7 7 10 10 11 7 7 7 12 12 19 1 1 4 2 2 5 3 3 6 1 1 1 21 21 22 2 2 2 24 24 25 3 3 3 27 27 28 1 2 3 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 14 15 9 16 17 16 17 17 10 11 18 11 18 18 12 19 20 19 20 20 4 8 8 5 8 8 6 9 9 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 115.582 115.9571 115.6241 114.8484 107.6219 108.7177 109.1462 109.4736 106.7159 111.8692 112.1666 108.2328 111.0993 106.6361 106.489 111.3899 110.9942 111.2614 107.903 108.9623 106.1295 123.282 110.3212 126.3492 123.4449 110.2594 126.2492 122.6266 110.5135 126.8531 109.9827 110.1833 104.7305 109.2779 111.3243 111.2724 110.1392 110.0097 104.7064 109.3941 111.2699 111.2444 110.2929 110.3347 104.7431 109.0636 111.1715 111.187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 13 13 10 10 10 14 14 11 11 11 15 15 12 12 12 9 9 9 16 16 16 17 17 17 8 8 8 16 16 16 17 17 17 7 7 11 11 18 18 7 7 10 10 18 18 7 7 19 19 20 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 10 10 13 13 13 11 11 14 14 14 12 12 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 4 8 21 22 23 5 8 24 25 26 6 9 27 28 29 10 11 18 10 11 18 10 11 18 12 19 20 12 19 20 12 19 20 1 4 1 4 1 4 2 5 2 5 2 5 3 6 3 6 3 0.7105 178.3446 59.9745 -60.553 179.6901 -1.8469 -179.5056 61.394 -59.267 -178.8884 -1.0001 178.11 60.8231 -59.7351 -179.4759 -63.3303 62.288 179.4747 174.9118 -59.47 57.7168 59.6811 -174.7007 -57.5139 168.054 47.7935 -70.1509 -71.02 168.7196 50.7751 45.4485 -74.8119 167.2436 -108.1907 69.3535 125.6065 -56.8493 9.9605 -172.4953 -171.3982 11.0244 -45.3602 137.0624 70.3768 -107.2006 165.7387 -15.1979 -72.1955 106.8678 42.6199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.09269999999992 AuxInfo=1/0/N:15,13,14,7,9,8,12,10,11,6,4,5,3,1,2/E:(2,3)(8,9)(11,12)(14,15)/CRV:7.3,8.3,9.3,10.1,11.1,12.1/rA:29OOOO1O1O1CCCC3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s4s8;s2s5s8;s3s6s9;s1;s2;s3;s7;s7;s8;s9;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.721235 0.000000 5.406487 5.562423 0.000000 2.304390 4.190090 5.530221 0.000000 4.182613 2.305783 5.602551 2.586661 0.000000 4.937182 5.060294 2.307093 5.819499 5.867126 0.000000 2.852592 2.843942 3.706493 3.476847 3.464371 2.822289 0.000000 2.360873 2.361811 4.896097 2.439681 2.434163 4.348745 1.536731 0.000000 3.463855 3.571377 2.342724 3.574595 3.620692 2.432994 1.530811 2.553603 0.000000 1.367167 3.719910 5.139803 1.223802 2.833761 4.980609 2.501819 1.522085 2.985051 0.000000 3.718680 1.365633 5.236226 2.842203 1.224330 5.051397 2.498871 1.520953 3.058899 2.534547 0.000000 4.538482 4.671286 1.366254 5.008545 5.063920 1.223316 2.521974 3.896414 1.512236 4.360956 4.442035 0.000000 1.431293 6.026383 6.122765 2.711900 5.109324 5.943522 4.183191 3.693809 4.492114 2.367992 4.899044 5.471087 0.000000 6.025287 1.430979 6.305301 5.114507 2.713887 6.078701 4.162683 3.693269 4.598738 4.898022 2.365968 5.615806 7.257203 0.000000 6.604143 6.774139 1.431182 6.923245 7.001160 2.716165 4.885356 6.202601 3.676885 6.482573 6.583720 2.366098 7.263266 7.470290 0.000000 3.847057 2.501508 3.999275 4.405152 3.829128 2.767580 1.097374 2.179016 2.158484 3.461992 2.721746 2.754842 5.222718 3.748735 5.028793 0.000000 2.551444 3.799553 3.989437 3.888642 4.404809 2.706101 1.097893 2.166752 2.155526 2.762190 3.448444 2.726459 3.827704 5.171803 5.006145 1.746818 0.000000 2.588561 2.591498 5.818879 3.100161 3.099368 4.927006 2.183434 1.097200 3.504101 2.120564 2.116323 4.698345 3.937266 3.947633 7.054587 2.535669 2.483312 0.000000 3.001753 4.280053 2.564469 3.033118 3.770873 3.098381 2.174154 2.798950 1.095112 2.625213 3.454416 2.112495 3.752356 5.309433 3.915897 3.073214 2.522435 3.790205 0.000000 4.191524 3.170605 2.559627 3.717842 3.102058 3.118508 2.167468 2.823892 1.095415 3.390157 2.739376 2.120482 5.207686 3.919490 3.919457 2.500070 3.065883 3.834809 1.784108 0.000000 2.080841 6.274009 7.023712 2.711664 5.152138 6.896413 4.862213 4.053738 5.260464 2.667368 5.089764 6.380746 1.094140 7.422986 8.228069 5.862569 4.629481 4.169216 4.549917 5.842946 0.000000 2.080304 6.313426 5.636443 2.714079 5.176223 5.841824 4.381020 4.060205 4.305177 2.668334 5.119697 5.214680 1.094113 7.465756 6.757521 5.472279 4.130113 4.552527 3.378043 4.973369 1.800626 0.000000 2.053442 6.772268 6.552441 3.782859 6.090974 6.143215 4.692996 4.412350 5.085049 3.277082 5.752258 5.849629 1.093204 8.075239 7.555079 5.678740 4.096904 4.511743 4.391442 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2.470371 0.000000 3.960907 4.333385 2.737545 2.405303 3.642322 3.088929 2.197531 2.796070 1.107508 2.753428 3.376411 2.135887 4.707491 5.381962 4.098592 3.093908 2.629474 3.817355 0.000000 4.952742 4.159562 2.527862 3.617587 2.563936 3.250199 2.197674 2.966059 1.103233 3.673807 2.927945 2.146462 5.996080 4.908450 3.972471 2.470044 3.093663 3.929047 1.767081 0.000000 2.130755 4.352646 7.699680 2.720571 6.035534 7.234894 5.221596 4.138302 5.692631 2.723619 4.843205 6.833740 1.102592 5.506816 8.924313 6.154546 5.173094 4.306701 5.007444 6.238852 0.000000 2.133441 5.224444 6.839825 2.722281 6.345571 6.120640 4.712762 4.126160 5.100353 2.730975 5.247487 5.921476 1.102805 6.560499 7.879661 5.734605 4.346252 4.361089 4.391722 5.899210 1.798549 0.000000 2.059531 5.243784 8.173143 3.801292 6.741989 7.185275 5.360807 4.457559 6.158064 3.312944 5.527446 7.095265 1.098525 6.561323 9.262076 6.204144 4.988132 4.260857 5.661471 6.895522 1.817520 1.817134 0.000000 5.578246 2.132526 7.725902 5.273461 2.737861 7.907556 5.235976 4.143261 5.727882 4.867017 2.741291 7.136171 6.651699 1.102833 9.153172 5.152826 6.167914 4.276259 5.942062 5.201727 6.376897 7.352887 7.243908 0.000000 5.462449 2.130637 7.001137 4.447772 2.729877 7.607335 5.147787 4.137482 5.193003 4.481290 2.723852 6.640417 6.313401 1.102491 8.466851 5.341009 6.127320 4.676774 5.149120 4.583551 5.882240 6.843781 7.109108 1.799781 0.000000 5.155919 2.058781 8.322824 4.796642 3.808446 8.552613 5.814259 4.458036 6.232727 4.597694 3.313828 7.738849 5.885762 1.098449 9.799959 6.052549 6.628277 4.649093 6.126034 5.863443 5.350707 6.652600 6.478371 1.817067 1.816508 0.000000 8.112328 8.363623 2.133164 7.083562 6.602551 2.717206 5.102132 6.574194 4.139605 7.158301 7.045806 2.736843 8.966029 9.177798 1.103053 5.051386 5.151264 7.255629 4.702015 4.302310 9.514954 8.473077 9.722843 9.335199 8.836252 10.154533 0.000000 7.644016 8.443845 2.133760 6.504462 7.068930 2.715316 5.201234 6.569398 4.115285 6.768520 7.249640 2.729657 8.232209 9.391031 1.103148 5.513908 5.057251 7.323146 4.273774 4.560995 8.780995 7.560663 9.004294 9.743013 9.041726 10.260506 1.796814 0.000000 8.481288 8.567022 2.058189 7.006831 6.931522 3.795641 5.779100 7.060481 4.453124 7.390555 7.372804 3.317127 9.153461 9.262529 1.098934 5.959690 5.966852 7.928094 4.672484 4.457039 9.541834 8.575547 10.033256 9.565511 8.738648 10.189700 1.816581 1.816828 0.000000 0.7648450 0.3103088 0.2468505 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= 176 176 176 176 176 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6263 LenP2D= 20460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.99D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -801.335497564178 -801.431343467106 -0.095845902928 -801.528770160223 -0.097426693117 -800.922578118418 0.606192041805 -801.670789686182 -0.748211567764 -801.709987830968 -0.039198144786 -801.714744991946 -0.004757160978 -801.715333830055 -0.000588838110 -801.715360824507 -0.000026994451 -801.715364319062 -0.000003494555 -801.715348827761 0.000015491301 -801.715348883643 -0.000000055883 -801.715348939315 -0.000000055671 -801.715349012760 -0.000000073445 -801.715349022877 -0.000000010117 -801.715349023297 -0.000000000420 -801.715349023379 -0.000000000083 -801.715349023428 -0.000000000049 -801.715349023 18 7.991687026998e+02 -3.988257902827e+03 1.333241828185e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.97390654e-01 3.49799272e-02 3.82897287e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008579441 0.002186707 0.022543398 -0.007624496 -0.000125223 0.022895856 0.006140565 -0.000423290 -0.018478005 0.010714685 -0.019848727 -0.031119996 0.014127391 0.018757505 -0.031060176 -0.022767967 0.001693935 0.036390746 -0.010899914 -0.001921929 0.012921039 -0.000972847 0.001638602 0.002842961 0.002464765 0.001605572 0.006403009 0.001035848 0.029503905 0.012498083 -0.006338229 -0.030457881 0.009536175 0.036011823 -0.001612238 -0.019152850 0.001195591 -0.023057374 -0.005563686 0.004720451 0.022924681 -0.005929072 -0.024424753 0.000777643 -0.002341417 0.002143250 0.003871584 0.001195468 0.000490318 -0.003791149 0.001558968 -0.001680933 -0.000209094 0.008981885 0.002311065 -0.002945807 -0.007738902 0.001700928 0.001731296 -0.008507116 0.005243337 -0.001374700 -0.005432713 -0.000020933 -0.001454127 -0.007717701 -0.002526882 0.000104169 0.006178660 0.000022063 0.001092537 -0.007655542 0.005264945 0.000701447 -0.005540730 -0.002385655 0.000332333 0.006190140 -0.003520706 0.003253622 0.006047226 -0.003732271 -0.002767935 0.006189204 0.001888001 -0.000186063 -0.006134911 0.036390746 0.012225354 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -801.741422086559 -801.741448966390 -0.000026879832 -801.741448944189 0.000000022201 -801.741449071546 -0.000000127357 -801.741449139340 -0.000000067794 -801.741449147197 -0.000000007857 -801.741449147456 -0.000000000259 -801.741449147483 -0.000000000027 -801.741449147505 -0.000000000023 -801.741449148 9 7.981703754200e+02 -3.937315624092e+03 1.308542741177e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13243 0.85924 0.95570 0.88922 1.18594 1.03546 1.18739 0.39477 0.22558 0.39523 1.13241 0.85926 0.95250 0.89478 1.04546 1.14527 1.22334 0.22356 0.35455 0.43232 1.13242 0.85926 0.95409 0.89081 1.01069 1.24188 1.15790 0.20131 0.45763 0.35710 1.13254 0.85913 0.97699 0.85344 1.08345 1.24200 1.05085 0.39807 0.42612 0.21348 1.13254 0.85914 0.97763 0.85489 1.22265 1.11244 1.04046 0.38547 0.26434 0.37648 1.13253 0.85917 0.97616 0.85557 1.25616 1.02381 1.09707 0.39376 0.34664 0.30746 1.17428 0.81424 0.72209 0.65368 0.82091 0.95313 0.88872 0.03479 0.21735 0.12448 1.17425 0.81396 0.72228 0.67039 0.90083 0.83665 0.92139 0.05941 0.05978 0.14083 1.17419 0.81415 0.72115 0.67521 0.84569 0.95507 0.90304 0.08237 0.23626 0.12881 1.17466 0.81389 0.80559 0.25855 0.74570 0.83503 0.84569 0.13662 0.07676 0.05818 1.17466 0.81394 0.80511 0.26068 0.79168 0.89674 0.73983 0.04884 0.07046 0.15965 1.17469 0.81395 0.80780 0.25650 0.90262 0.73682 0.77992 0.04734 0.16040 0.07801 1.17437 0.81433 0.75222 0.67402 0.93498 0.75828 0.93629 0.18216 0.10488 0.17137 1.17437 0.81431 0.75217 0.67695 0.91269 0.77794 0.93824 0.18041 0.09755 0.18003 1.17437 0.81433 0.75148 0.67133 0.68125 0.96796 0.98004 0.06568 0.19501 0.20363 0.51062 0.24641 0.50942 0.24206 0.50433 0.20711 0.50154 0.21377 0.50433 0.20869 0.50934 0.24453 0.50961 0.24675 0.51286 0.25010 0.50960 0.24755 0.50938 0.24281 0.51266 0.24988 0.51008 0.24920 0.51012 0.25039 0.51315 0.25344 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O O C C C C C C C C C H H H H H H H H H H H H H H -0.260953 -0.263453 -0.263092 -0.236055 -0.226032 -0.248328 -0.403665 -0.299778 -0.535950 0.249319 0.238420 0.241956 -0.502902 -0.504665 -0.505083 0.242967 0.248517 0.288558 0.284695 0.286972 0.246127 0.243639 0.237041 0.242849 0.247809 0.237463 0.240720 0.239492 0.233412 0.00000 9.45744770e-01 -2.16750522e-01 -6.70247410e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4038 -0.5509 -0.1704 2.4720 -71.0416 -80.8609 -91.2687 0.2639 7.1776 -0.3829 10.0155 0.1962 -10.2117 0.2639 7.1776 -0.3829 25.8613 -51.6662 -14.2904 67.4501 19.5425 -57.2501 19.7286 5.5260 -7.3715 -14.9065 -3109.7929 -1300.7478 -443.3743 -39.1108 -1.6723 -52.7531 27.5970 -186.2568 52.7869 -717.4909 -700.8820 -308.6469 28.4278 -59.9747 -5.9294 0 -801.7414491 5.788E-9 1.394E-5 7.4462666,0.1458601,-7.5921267,0.1961847,5.3364065,-0.2847057 C01 [X(C9H14O6)] 0.9457448 -0.2167505 -0.0670247 @ 0.000002247 0.000015876 0.000012165 -0.000058244 -0.000012888 0.000003084 -0.000006064 0.000017829 -0.000001873 0.000003891 -0.000006799 0.000021621 -0.000020177 0.000022018 -0.000011152 0.000001220 0.000000769 0.000004654 0.000011211 0.000009774 0.000023516 -0.000014061 0.000000281 -0.000002748 0.000010348 0.000021448 -0.000004878 -0.000004535 -0.000005321 -0.000026846 0.000067614 -0.000013848 0.000010588 -0.000004626 -0.000023422 -0.000004543 0.000002330 -0.000015184 -0.000007898 0.000015569 0.000031312 -0.000014684 0.000002253 -0.000017611 -0.000001514 0.000006539 0.000002089 -0.000007461 -0.000006077 0.000000511 -0.000008508 0.000005778 0.000001045 0.000000324 -0.000001715 -0.000011396 -0.000002182 -0.000007653 -0.000010274 0.000007387 0.000004596 0.000002567 0.000007373 0.000002086 0.000002774 0.000006018 0.000002811 0.000002387 0.000005763 -0.000004747 -0.000000159 -0.000006084 -0.000001721 -0.000004525 -0.000004677 -0.000002218 0.000000179 -0.000002273 -0.000003087 0.000002646 -0.000003995 -0.000001109 -0.000003888 0.000010625 -0.000002457 -0.000008190 -0.000001801 204.09269999999992 AuxInfo=1/0/N:15,13,14,7,9,8,12,10,11,6,4,5,3,1,2/E:(2,3)(8,9)(11,12)(14,15)/CRV:7.3,8.3,9.3,10.1,11.1,12.1/rA:29OOOO1O1O1CCCC3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s4s8;s2s5s8;s3s6s9;s1;s2;s3;s7;s7;s8;s9;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000074422 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H14O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.09269999999992 0 1 AuxInfo=1/0/N:15,13,14,7,9,8,12,10,11,6,4,5,3,1,2/E:(2,3)(8,9)(11,12)(14,15)/CRV:7.3,8.3,9.3,10.1,11.1,12.1/rA:29OOOO1O1O1CCCC3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s4s8;s2s5s8;s3s6s9;s1;s2;s3;s7;s7;s8;s9;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18896.inp" -scrdir="/scratch/" chk=000074422-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000074422 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000103 0.000031 0.091792 0.032125 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.013201e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1028.8610435415 178 416 178 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.09269999999992 AuxInfo=1/0/N:15,13,14,7,9,8,12,10,11,6,4,5,3,1,2/E:(2,3)(8,9)(11,12)(14,15)/CRV:7.3,8.3,9.3,10.1,11.1,12.1/rA:29OOOO1O1O1CCCC3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s4s8;s2s5s8;s3s6s9;s1;s2;s3;s7;s7;s8;s9;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.520646 0.000000 6.507090 6.595377 0.000000 2.328577 3.237795 5.136041 0.000000 4.721108 2.326984 5.061889 3.999655 0.000000 5.639352 6.565498 2.327655 5.121649 5.273131 0.000000 3.418021 3.776728 3.745322 3.193019 2.901006 2.882201 0.000000 2.400008 2.401750 5.002586 2.485096 2.486394 4.392264 1.554147 0.000000 4.299620 4.348812 2.396841 3.175373 3.159907 2.481159 1.542284 2.609307 0.000000 1.393205 2.776613 5.396338 1.251839 3.623466 4.915312 2.554443 1.529398 3.142222 0.000000 3.537588 1.391575 5.382377 3.075655 1.249631 5.302469 2.562807 1.534102 3.140401 2.526215 0.000000 5.403390 5.843700 1.398387 4.429005 4.464520 1.253763 2.527426 3.929266 1.517326 4.422290 4.588412 0.000000 1.485026 4.566194 7.297095 2.737159 5.982411 6.542139 4.682397 3.778060 5.299325 2.435789 4.793565 6.306336 0.000000 4.963019 1.484590 7.405411 4.435405 2.745939 7.680295 4.996545 3.783290 5.364586 4.196291 2.439054 6.844928 5.889739 0.000000 7.715711 8.048649 1.482920 6.465654 6.455967 2.730275 4.955881 6.330801 3.770635 6.710453 6.807192 2.438881 8.441691 8.872385 0.000000 4.250565 4.087863 4.020163 4.204445 2.763373 3.071978 1.104922 2.162392 2.171938 3.484884 2.774120 2.858038 5.615001 5.147024 5.128381 0.000000 3.278731 4.570270 4.027198 3.495990 3.978040 2.571922 1.104924 2.176777 2.176166 2.784338 3.501749 2.662256 4.436588 5.900709 5.029278 1.773136 0.000000 2.351880 2.707120 5.878353 3.310328 3.076736 4.922764 2.171538 1.106428 3.535349 2.128885 2.131006 4.690311 3.835492 4.083272 7.124067 2.454710 2.470372 0.000000 3.960908 4.333386 2.737545 2.405303 3.642322 3.088928 2.197531 2.796071 1.107508 2.753428 3.376412 2.135888 4.707491 5.381963 4.098592 3.093908 2.629473 3.817355 0.000000 4.952743 4.159562 2.527862 3.617588 2.563936 3.250199 2.197675 2.966060 1.103234 3.673807 2.927946 2.146463 5.996080 4.908450 3.972470 2.470045 3.093664 3.929048 1.767082 0.000000 2.130755 4.352647 7.699680 2.720571 6.035534 7.234893 5.221596 4.138302 5.692631 2.723620 4.843205 6.833741 1.102591 5.506817 8.924314 6.154546 5.173094 4.306701 5.007444 6.238852 0.000000 2.133441 5.224444 6.839826 2.722281 6.345572 6.120640 4.712763 4.126161 5.100353 2.730975 5.247487 5.921477 1.102806 6.560500 7.879661 5.734605 4.346252 4.361089 4.391722 5.899211 1.798548 0.000000 2.059531 5.243784 8.173143 3.801292 6.741990 7.185275 5.360808 4.457560 6.158064 3.312944 5.527446 7.095265 1.098525 6.561324 9.262077 6.204144 4.988132 4.260858 5.661471 6.895522 1.817520 1.817134 0.000000 5.578246 2.132526 7.725902 5.273462 2.737860 7.907556 5.235977 4.143260 5.727882 4.867018 2.741291 7.136171 6.651699 1.102833 9.153172 5.152826 6.167914 4.276259 5.942063 5.201727 6.376898 7.352888 7.243909 0.000000 5.462450 2.130637 7.001137 4.447773 2.729877 7.607335 5.147788 4.137481 5.193004 4.481290 2.723853 6.640418 6.313401 1.102491 8.466851 5.341010 6.127321 4.676774 5.149121 4.583552 5.882240 6.843782 7.109108 1.799782 0.000000 5.155919 2.058781 8.322824 4.796643 3.808446 8.552613 5.814260 4.458036 6.232728 4.597694 3.313828 7.738850 5.885761 1.098449 9.799960 6.052549 6.628277 4.649092 6.126034 5.863443 5.350707 6.652601 6.478371 1.817068 1.816508 0.000000 8.112328 8.363623 2.133164 7.083561 6.602551 2.717206 5.102131 6.574194 4.139605 7.158300 7.045806 2.736842 8.966028 9.177798 1.103053 5.051385 5.151264 7.255629 4.702015 4.302310 9.514954 8.473077 9.722842 9.335199 8.836252 10.154533 0.000000 7.644017 8.443845 2.133760 6.504462 7.068931 2.715317 5.201234 6.569399 4.115285 6.768520 7.249641 2.729657 8.232209 9.391031 1.103148 5.513908 5.057251 7.323147 4.273774 4.560995 8.780995 7.560664 9.004295 9.743014 9.041727 10.260507 1.796813 0.000000 8.481289 8.567022 2.058189 7.006830 6.931522 3.795640 5.779100 7.060482 4.453124 7.390554 7.372804 3.317126 9.153461 9.262529 1.098933 5.959689 5.966852 7.928095 4.672484 4.457039 9.541834 8.575547 10.033256 9.565511 8.738649 10.189700 1.816581 1.816827 0.000000 C9H14O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.09269999999992 AuxInfo=1/0/N:15,13,14,7,9,8,12,10,11,6,4,5,3,1,2/E:(2,3)(8,9)(11,12)(14,15)/CRV:7.3,8.3,9.3,10.1,11.1,12.1/rA:29OOOO1O1O1CCCC3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s4s8;s2s5s8;s3s6s9;s1;s2;s3;s7;s7;s8;s9;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7648450 0.3103088 0.2468505 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= 7021 NPrTT= 35868 LenC2= 6263 LenP2D= 20460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.99D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -801.373855055703 -801.459988055076 -0.086132999373 -801.554606998516 -0.094618943440 -800.922108586132 0.632498412384 -801.694993341226 -0.772884755093 -801.720780057169 -0.025786715943 -801.740656797432 -0.019876740263 -801.741310132444 -0.000653335012 -801.741361383044 -0.000051250600 -801.741373243606 -0.000011860562 -801.741451049084 -0.000077805478 -801.741450168495 0.000000880590 -801.741451289204 -0.000001120709 -801.741451282567 0.000000006637 -801.741451292362 -0.000000009795 -801.741451293006 -0.000000000644 -801.741451293086 -0.000000000080 -801.741451293114 -0.000000000028 -801.741451293 18 7.981704288610e+02 -3.937315657773e+03 1.308542734078e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 402653184 MDV= 275630747 LenX= 275630747 LenY= 275598622 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782555. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.73D-15 1.11D-09 XBig12= 1.30D+02 3.93D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.73D-15 1.11D-09 XBig12= 9.54D+01 2.53D+00. 87 vectors produced by pass 2 Test12= 7.73D-15 1.11D-09 XBig12= 2.91D-01 5.89D-02. 87 vectors produced by pass 3 Test12= 7.73D-15 1.11D-09 XBig12= 1.10D-04 7.81D-04. 56 vectors produced by pass 4 Test12= 7.73D-15 1.11D-09 XBig12= 8.26D-09 6.49D-06. 4 vectors produced by pass 5 Test12= 7.73D-15 1.11D-09 XBig12= 6.49D-13 9.24D-08. 1 vectors produced by pass 6 Test12= 7.73D-15 1.11D-09 XBig12= 1.76D-16 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 409 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.537 -5.556 115.280 -0.019 5.710 95.840 193.481 -22.410 188.082 -1.877 23.979 190.907 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1248.700S Tue Jun 6 16:46:48 2017 -18.81939 -18.81846 -18.80148 -18.77455 -18.77072 -18.75571 -10.04252 -10.04064 -10.02318 -9.95833 -9.95677 -9.94584 -9.94580 -9.91269 -9.90512 -1.02370 -1.01704 -1.00215 -0.94423 -0.94095 -0.92421 -0.75937 -0.70550 -0.67286 -0.66287 -0.63497 -0.57425 -0.53987 -0.50449 -0.49720 -0.47744 -0.45970 -0.44500 -0.43158 -0.42594 -0.42459 -0.41821 -0.41216 -0.40429 -0.39993 -0.38750 -0.37664 -0.37470 -0.35803 -0.35432 -0.34069 -0.32817 -0.32254 -0.31341 -0.31249 -0.30275 -0.29801 -0.27076 -0.26506 -0.25240 -0.24182 -0.23571 -0.22286 -0.06321 -0.05420 -0.03886 0.02810 0.04104 0.04758 0.08220 0.08835 0.09708 0.10170 0.12343 0.13456 0.14110 0.14420 0.15214 0.15673 0.16323 0.16612 0.17147 0.17397 0.17681 0.18015 0.18244 0.20082 0.20626 0.21206 0.22066 0.22458 0.22641 0.23235 0.23782 0.25223 0.25369 0.26174 0.27488 0.27774 0.28536 0.29968 0.30301 0.31594 0.32588 0.35446 0.36288 0.36530 0.38044 0.39694 0.40265 0.41120 0.42166 0.44224 0.46361 0.47858 0.49438 0.50560 0.50772 0.51810 0.53565 0.55705 0.57902 0.63516 0.65334 0.67942 0.69398 0.71581 0.72219 0.73041 0.75899 0.77758 0.80204 0.81723 0.82568 0.83612 0.83841 0.84758 0.85526 0.87177 0.88197 0.90409 0.90938 0.93911 0.97391 1.00884 1.01223 1.03316 1.04062 1.04654 1.05417 1.06004 1.07391 1.08739 1.09044 1.10422 1.14332 1.17312 1.24498 1.28593 1.30395 1.37943 1.46524 1.63573 1.64428 1.68998 1.71693 1.72271 1.74774 22.34352 22.41905 22.47330 22.49551 22.50170 22.50869 22.58496 22.65214 22.68003 41.48395 41.49650 41.50603 41.54329 41.54546 41.55525 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O O C C C C C C C C C H H H H H H H H H H H H H H -0.260933 -0.263476 -0.263059 -0.236045 -0.226054 -0.248281 -0.403568 -0.299871 -0.535999 0.249313 0.238505 0.241842 -0.502903 -0.504635 -0.505078 0.242941 0.248499 0.288576 0.284700 0.287008 0.246138 0.243626 0.237040 0.242840 0.247788 0.237452 0.240731 0.239491 0.233413 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O O O C C C C C C C C C -0.260933 -0.263476 -0.263059 -0.236045 -0.226054 -0.248281 0.087872 -0.011295 0.035709 0.249313 0.238505 0.241842 0.223900 0.223445 0.208557 0.00000 -9.24930882e-01 2.19219647e-01 -2.05346540e-01 1.37536721e+02 -5.55610347e+00 1.15279600e+02 -1.86934139e-02 5.70957102e+00 9.58399647e+01 -6.8985 -3.2695 0.0006 0.0008 0.0009 7.6920 15.6702 20.0063 33.4502 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2371 19.9361 33.3776 42.3660 80.7187 86.4701 96.3770 99.4402 105.0613 116.3115 145.0598 169.5286 174.3386 197.4138 216.0549 253.4457 276.0232 285.4865 318.2331 370.2667 417.9610 486.7744 548.7942 562.7252 648.0873 661.3722 729.0981 737.4593 774.7189 828.1065 849.2609 854.9605 919.7049 954.4038 964.2311 1011.6715 1052.5066 1101.8943 1112.8891 1113.1909 1114.8134 1122.8956 1140.7403 1148.3030 1149.4498 1151.2178 1163.5463 1185.8392 1241.3682 1278.0167 1311.7079 1329.1972 1377.2475 1420.8519 1422.1888 1423.3705 1452.0995 1453.3321 1453.6257 1454.5884 1462.6798 1462.8998 1463.8813 1465.5653 1637.5651 1641.2044 1648.1393 3001.9244 3003.8531 3007.3500 3007.9015 3014.6435 3027.3007 3064.7439 3086.0771 3104.4225 3110.7479 3111.7215 3148.2208 3153.6803 3154.7791 5.4608 6.5029 4.4210 4.8618 2.6725 2.1310 1.3993 1.2937 1.1052 2.9827 4.0865 3.3295 2.9531 4.5756 5.2412 3.2040 4.5780 4.1810 5.3133 7.1588 4.4388 5.2378 4.9349 3.4155 5.1337 3.6753 6.5935 5.1980 1.9387 4.7976 5.0044 3.8321 7.2476 4.6598 4.7457 3.2760 2.2751 3.9139 1.2949 1.2700 1.2751 2.9653 2.8665 1.4405 1.4625 1.4763 2.5184 1.3464 1.8634 1.2661 1.4845 1.5288 1.5589 1.1915 1.1973 1.1788 1.0512 1.0564 1.0695 1.0508 1.0505 1.0510 1.0597 1.0788 8.6772 8.6270 9.9996 1.0558 1.0382 1.0294 1.0296 1.0645 1.0776 1.0974 1.0999 1.1045 1.1047 1.1049 1.1047 1.1050 1.1049 0.0007 0.0015 0.0029 0.0051 0.0103 0.0094 0.0077 0.0075 0.0072 0.0238 0.0507 0.0564 0.0529 0.1051 0.1441 0.1213 0.2055 0.2008 0.3170 0.5783 0.4569 0.7312 0.8757 0.6372 1.2704 0.9472 2.0651 1.6656 0.6855 1.9384 2.1266 1.6503 3.6120 2.5008 2.5997 1.9755 1.4849 2.7999 0.9449 0.9273 0.9337 2.2029 2.1977 1.1192 1.1385 1.1527 2.0089 1.1156 1.6918 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