Gaussian 09 GINC-KIMIK2119 CBGUSER 000114511 EM64L-G09RevD.01 22-Aug-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 192.08199999999994 0 1 AuxInfo=1/0/N:13,14,10,11,12,8,9,7,6,5,3,4,2,1/CRV:2.3,9.1/rA:28OOOOOO1CCCCCCCC3HHHHHHHHHHHHHH/rB:;;;;;s1;s3s7;s4s7;s2s8;s1s2;s5s9;s11;s6s12;s7;s8;s9;s10;s10;s11;s12;s13;s13;s13;s3;s4;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22573.inp" -scrdir="/scratch/" chk=000114511.chk nprocshared=8 mem=21GB #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 000114511 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 16 16 16 16 16 16 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 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 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 (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 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 7 11 10 11 8 25 9 26 12 28 14 8 9 15 10 16 12 17 18 19 13 20 14 21 22 23 24 27 1.4313 1.4295 1.4243 1.4294 1.4191 0.9724 1.4252 0.9727 1.4157 0.9725 1.227 1.5341 1.524 1.0969 1.5255 1.0967 1.5313 1.0969 1.0973 1.0955 1.5191 1.0979 1.5166 1.0949 1.0947 1.0945 1.0961 1.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 7 10 8 9 12 1 1 1 8 8 9 3 3 3 7 7 10 4 4 4 7 7 12 2 2 2 8 8 18 1 1 1 2 2 13 5 5 5 9 9 14 11 11 11 22 22 23 6 6 12 1 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 11 11 25 26 28 8 9 15 9 15 15 7 10 16 10 16 16 7 12 17 12 17 17 8 18 19 18 19 19 2 13 20 13 20 20 9 14 21 14 21 21 22 23 24 23 24 24 12 27 27 111.2091 110.7363 107.6718 107.6419 108.0686 109.4311 107.6377 109.1398 112.4663 108.8085 109.307 111.4117 108.7106 108.8883 109.9072 109.774 108.0755 109.6623 108.8329 105.9746 114.106 109.2155 108.7298 110.2792 109.7604 108.3645 111.5032 110.4028 106.4135 112.3694 107.7956 109.8633 107.8212 109.8948 109.0014 109.4212 109.4796 106.5988 112.1704 111.125 107.8766 110.9794 111.0065 110.5833 109.3286 107.3925 107.4163 124.1373 119.9711 115.8303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 11 11 11 7 7 7 11 11 11 10 10 10 25 25 25 26 26 26 28 28 28 1 1 1 9 9 9 15 15 15 1 1 1 8 8 8 15 15 15 3 3 3 7 7 7 16 16 16 4 4 4 7 7 7 17 17 17 1 1 1 2 2 2 20 20 20 5 5 9 9 21 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 11 11 11 10 10 10 11 11 11 8 8 8 9 9 9 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 8 9 15 2 13 20 8 18 19 1 13 20 7 10 16 7 12 17 9 14 21 3 10 16 3 10 16 3 10 16 4 12 17 4 12 17 4 12 17 2 18 19 2 18 19 2 18 19 5 14 21 5 14 21 5 14 21 22 23 24 22 23 24 22 23 24 6 27 6 27 6 27 -56.4273 -178.9321 62.5402 61.1152 179.7797 -61.5645 56.7099 -66.5176 177.6579 -60.8675 -179.517 61.7945 179.7516 -58.986 58.5372 -60.9409 64.5177 -178.7045 56.2762 -67.0315 176.5321 173.5303 52.968 -65.7734 -66.8947 172.5431 53.8017 54.3578 -66.2044 175.0541 63.7716 -58.6012 179.4952 -56.841 -179.2138 58.8826 -177.8082 59.8191 -62.0845 -175.6387 -53.4326 64.6389 -53.4585 68.7476 -173.1809 66.3224 -171.4716 -53.4 54.8961 176.5974 -62.5522 177.7217 -60.577 60.2734 -60.1078 61.5935 -177.5561 58.3196 -179.8798 -60.7565 179.8556 -58.3438 60.7794 -60.8862 60.9144 -179.9624 2.3147 -174.8253 -119.3532 63.5068 117.9392 -59.2008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5910 LenP2D= 20033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.78D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00178 0.00256 0.00482 0.00521 0.00668 0.00888 0.01057 0.01288 0.02158 0.03628 0.03692 0.04055 0.04306 0.04623 0.04878 0.05282 0.05404 0.05501 0.05563 0.05766 0.05852 0.05934 0.06246 0.06466 0.06855 0.07489 0.07695 0.07976 0.09812 0.10084 0.11464 0.12605 0.14632 0.15011 0.15882 0.15934 0.16005 0.16014 0.16380 0.16626 0.17744 0.17846 0.18792 0.19394 0.19849 0.20645 0.20942 0.21917 0.22653 0.27243 0.28932 0.29151 0.29978 0.31010 0.32288 0.33315 0.33828 0.33915 0.33989 0.34102 0.34107 0.34148 0.34198 0.34286 0.34300 0.34976 0.35560 0.38509 0.39900 0.41443 0.41998 0.43115 0.47144 0.52515 0.52813 0.53225 0.89829 RFO step: Lambda=-1.02464617D-07. 1 2 3 0.00186848 0.00000287 0.00000000 0.00000258 0.00000048 0.00000048 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 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.80520 2.79776 2.79726 2.75018 2.77143 1.87010 2.76676 1.87555 2.73550 1.88870 2.37663 2.92673 2.91130 2.10707 2.90605 2.09021 2.95947 2.08399 2.09978 2.07839 2.86521 2.11243 2.88712 2.09958 2.08341 2.08290 2.08294 2.10087 1.93293 1.93747 1.89993 1.89198 1.86913 1.90872 1.86882 1.91388 1.97615 1.88073 1.91528 1.92261 1.87385 1.95087 1.90503 1.89798 1.91305 1.93755 1.93130 1.82131 1.97377 1.91193 1.88078 1.90857 1.92751 1.84970 1.92081 1.94582 1.91042 1.93834 1.88694 1.86916 1.89371 1.89731 1.97896 1.92082 1.93300 1.91019 1.96280 1.87178 1.86282 1.92560 1.91603 1.91523 1.90427 1.90404 1.89836 2.11095 2.13031 2.04144 -1.00407 3.13168 1.05467 1.04652 3.12222 -1.02266 1.03377 -1.08242 3.13327 -1.05893 -3.13056 0.99319 1.57351 -2.63718 -0.53865 -1.12373 1.08279 3.10137 2.04924 -0.13203 -2.18113 3.03459 0.98128 -1.10508 -1.16631 3.06357 0.97721 0.95521 -1.09810 3.09873 1.32226 -0.86058 -2.95870 -0.78282 -2.96565 1.21941 -2.88481 1.21554 -0.88259 -3.07364 -0.95339 1.16991 -0.98985 1.13040 -3.02948 1.08716 -3.07578 -0.95247 1.14828 -2.97083 -0.92820 -2.94870 -0.78462 1.25800 -0.83287 1.33120 -2.90936 1.02985 3.12910 -1.06861 3.13365 -1.05028 1.03520 -1.03982 1.05943 -3.13827 0.11035 -2.99820 -2.04696 1.12768 2.18828 -0.92027 -0.00009 -0.00004 -0.00008 0.00001 0.00002 0.00002 -0.00009 0.00000 0.00004 0.00002 0.00007 0.00001 0.00001 0.00001 0.00003 0.00000 0.00005 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00006 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00034 -0.00017 -0.00008 -0.00010 0.00013 0.00007 -0.00020 -0.00005 0.00010 0.00008 0.00010 -0.00003 0.00011 0.00008 0.00015 -0.00002 -0.00009 0.00001 0.00002 0.00003 0.00005 0.00008 -0.00004 0.00011 0.00000 -0.00001 -0.00001 -0.00002 0.00020 -0.00003 -0.00017 0.00030 0.00014 -0.00001 0.00002 0.00003 0.00010 -0.00020 0.00007 -0.00017 -0.00017 -0.00011 -0.00004 0.00009 0.00040 0.00017 0.00012 -0.00001 -0.00031 0.00008 -0.00002 0.00023 0.00002 -0.00009 -0.00023 0.00002 0.00005 0.00009 0.00004 0.00001 0.00000 0.00002 -0.00015 -0.00010 0.00006 0.00025 0.00027 -0.00007 -0.00042 -0.00004 -0.00010 0.00002 0.00004 0.00004 0.00005 -0.00005 -0.00025 0.00028 -0.00001 -0.00014 -0.00025 -0.00001 0.00006 -0.00009 -0.00034 -0.00022 -0.00024 0.00034 0.00024 0.00041 0.00124 0.00100 0.00132 -0.00467 -0.00487 -0.00485 0.00196 0.00164 0.00197 -0.00055 -0.00022 -0.00073 -0.00047 -0.00014 -0.00065 -0.00046 -0.00013 -0.00064 0.00119 0.00115 0.00133 0.00113 0.00109 0.00127 0.00128 0.00123 0.00141 0.00057 0.00060 0.00052 0.00025 0.00028 0.00020 0.00057 0.00060 0.00052 -0.00139 -0.00118 -0.00159 -0.00132 -0.00111 -0.00152 -0.00143 -0.00122 -0.00163 0.00002 -0.00002 -0.00001 0.00015 0.00011 0.00012 0.00008 0.00004 0.00005 -0.00140 -0.00085 -0.00153 -0.00097 -0.00132 -0.00077 -0.00002 -0.00006 -0.00011 0.00007 0.00002 -0.00001 -0.00011 -0.00002 -0.00004 -0.00003 0.00002 0.00002 0.00003 0.00000 0.00001 0.00000 0.00014 0.00000 0.00002 -0.00001 -0.00004 0.00000 -0.00012 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00005 0.00005 0.00023 -0.00012 0.00003 0.00013 0.00003 -0.00007 0.00003 -0.00015 -0.00003 0.00002 0.00007 -0.00003 -0.00004 0.00001 0.00007 0.00006 0.00003 -0.00018 -0.00002 0.00006 0.00008 0.00003 0.00004 -0.00015 -0.00001 0.00001 -0.00002 -0.00004 0.00006 -0.00003 -0.00001 0.00004 0.00005 0.00011 -0.00013 -0.00018 -0.00008 0.00023 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00005 -0.00003 -0.00011 -0.00012 -0.00004 0.00005 -0.00003 0.00004 -0.00012 -0.00001 -0.00007 0.00005 0.00013 0.00010 -0.00020 -0.00025 -0.00018 -0.00091 -0.00104 -0.00093 -0.00061 -0.00050 -0.00076 -0.00004 -0.00003 0.00000 0.00010 0.00011 0.00014 -0.00011 -0.00010 -0.00007 0.00098 0.00097 0.00103 0.00089 0.00089 0.00095 0.00100 0.00100 0.00106 0.00018 0.00018 0.00008 0.00014 0.00014 0.00004 0.00008 0.00008 -0.00002 -0.00077 -0.00072 -0.00060 -0.00077 -0.00072 -0.00059 -0.00087 -0.00082 -0.00069 -0.00011 -0.00012 -0.00013 -0.00018 -0.00019 -0.00020 -0.00018 -0.00020 -0.00021 0.00052 0.00011 0.00049 0.00009 0.00055 0.00014 -0.00035 -0.00024 -0.00019 -0.00004 0.00015 0.00006 -0.00031 -0.00007 0.00006 0.00005 0.00012 -0.00001 0.00014 0.00007 0.00016 -0.00002 0.00005 0.00001 0.00004 0.00001 0.00001 0.00009 -0.00016 0.00010 0.00000 0.00000 0.00000 -0.00003 0.00017 0.00002 -0.00013 0.00053 0.00002 0.00002 0.00015 0.00006 0.00003 -0.00017 -0.00008 -0.00020 -0.00014 -0.00004 -0.00007 0.00005 0.00041 0.00023 0.00018 0.00002 -0.00049 0.00006 0.00003 0.00031 0.00005 -0.00004 -0.00037 0.00001 0.00006 0.00007 -0.00001 0.00007 -0.00003 0.00001 -0.00010 -0.00004 0.00017 0.00012 0.00009 -0.00015 -0.00020 -0.00004 -0.00009 0.00002 0.00002 0.00006 0.00004 -0.00005 -0.00020 0.00024 -0.00012 -0.00026 -0.00028 0.00004 0.00003 -0.00005 -0.00046 -0.00024 -0.00031 0.00038 0.00037 0.00051 0.00104 0.00075 0.00114 -0.00558 -0.00591 -0.00577 0.00135 0.00114 0.00121 -0.00058 -0.00025 -0.00073 -0.00036 -0.00003 -0.00051 -0.00057 -0.00023 -0.00071 0.00217 0.00212 0.00236 0.00202 0.00198 0.00222 0.00228 0.00223 0.00247 0.00075 0.00078 0.00060 0.00039 0.00042 0.00024 0.00065 0.00068 0.00050 -0.00216 -0.00190 -0.00219 -0.00208 -0.00182 -0.00211 -0.00230 -0.00204 -0.00232 -0.00008 -0.00014 -0.00014 -0.00002 -0.00008 -0.00008 -0.00010 -0.00016 -0.00016 -0.00089 -0.00075 -0.00103 -0.00089 -0.00077 -0.00063 2.80485 2.79752 2.79707 2.75014 2.77158 1.87016 2.76646 1.87548 2.73556 1.88875 2.37675 2.92672 2.91144 2.10714 2.90621 2.09019 2.95952 2.08399 2.09982 2.07840 2.86522 2.11252 2.88696 2.09968 2.08341 2.08290 2.08294 2.10084 1.93310 1.93749 1.89980 1.89251 1.86916 1.90874 1.86897 1.91394 1.97618 1.88056 1.91519 1.92241 1.87371 1.95083 1.90496 1.89803 1.91346 1.93778 1.93148 1.82133 1.97328 1.91199 1.88081 1.90888 1.92757 1.84966 1.92044 1.94583 1.91048 1.93841 1.88693 1.86923 1.89367 1.89732 1.97886 1.92078 1.93317 1.91031 1.96289 1.87163 1.86262 1.92556 1.91594 1.91525 1.90429 1.90410 1.89840 2.11090 2.13011 2.04168 -1.00420 3.13142 1.05439 1.04656 3.12225 -1.02271 1.03331 -1.08266 3.13297 -1.05855 -3.13019 0.99370 1.57454 -2.63643 -0.53751 -1.12930 1.07689 3.09560 2.05059 -0.13089 -2.17992 3.03401 0.98103 -1.10581 -1.16667 3.06354 0.97670 0.95464 -1.09833 3.09801 1.32442 -0.85846 -2.95634 -0.78079 -2.96367 1.22163 -2.88254 1.21777 -0.88012 -3.07289 -0.95261 1.17052 -0.98946 1.13082 -3.02924 1.08781 -3.07510 -0.95197 1.14612 -2.97273 -0.93039 -2.95078 -0.78644 1.25589 -0.83517 1.32917 -2.91168 1.02977 3.12895 -1.06874 3.13363 -1.05037 1.03512 -1.03992 1.05927 -3.13842 0.10946 -2.99894 -2.04799 1.12679 2.18750 -0.92090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000018 0.009696 0.001869 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.204186e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 7 11 10 11 8 25 9 26 12 28 14 8 9 15 10 16 12 17 18 19 13 20 14 21 22 23 24 27 1.4844 1.4805 1.4802 1.4553 1.4666 0.9896 1.4641 0.9925 1.4476 0.9995 1.2577 1.5488 1.5406 1.115 1.5378 1.1061 1.5661 1.1028 1.1112 1.0998 1.5162 1.1178 1.5278 1.1111 1.1025 1.1022 1.1022 1.1117 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 A49 A50 7 10 8 9 12 1 1 1 8 8 9 3 3 3 7 7 10 4 4 4 7 7 12 2 2 2 8 8 18 1 1 1 2 2 13 5 5 5 9 9 14 11 11 11 22 22 23 6 6 12 1 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 11 11 25 26 28 8 9 15 9 15 15 7 10 16 10 16 16 7 12 17 12 17 17 8 18 19 18 19 19 2 13 20 13 20 20 9 14 21 14 21 21 22 23 24 23 24 24 12 27 27 110.7489 111.0087 108.8577 108.4026 107.0934 109.3617 107.0757 109.6575 113.2253 107.758 109.7373 110.1576 107.3638 111.7769 109.1502 108.746 109.6095 111.0132 110.6555 104.3531 113.0887 109.5457 107.7609 109.3529 110.4384 105.9801 110.0544 111.487 109.4592 111.0588 108.1137 107.0951 108.5015 108.7081 113.3863 110.0549 110.7527 109.446 112.4604 107.2452 106.7319 110.3289 109.7805 109.7347 109.1066 109.0935 108.768 120.9485 122.0576 116.9657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 11 11 11 7 7 7 11 11 11 10 10 10 25 25 25 26 26 26 28 28 28 1 1 1 9 9 9 15 15 15 1 1 1 8 8 8 15 15 15 3 3 3 7 7 7 16 16 16 4 4 4 7 7 7 17 17 17 1 1 1 2 2 2 20 20 20 5 5 9 9 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 7 7 7 11 11 11 10 10 10 11 11 11 8 8 8 9 9 9 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 8 9 15 2 13 20 8 18 19 1 13 20 7 10 16 7 12 17 9 14 21 3 10 16 3 10 16 3 10 16 4 12 17 4 12 17 4 12 17 2 18 19 2 18 19 2 18 19 5 14 21 5 14 21 5 14 21 22 23 24 22 23 24 22 23 24 6 27 6 27 6 -57.5291 179.4322 60.4282 59.9611 178.8899 -58.5942 59.2308 -62.018 179.5233 -60.6724 -179.368 56.9057 90.1552 -151.0993 -30.8625 -64.3849 62.0394 177.6955 117.4126 -7.5645 -124.9693 173.8692 56.223 -63.3164 -66.8245 175.5294 55.9899 54.7295 -62.9166 177.5439 75.7598 -49.3074 -169.5213 -44.852 -169.9192 69.8669 -165.2877 69.6451 -50.5688 -176.1066 -54.6255 67.0311 -56.714 64.7672 -173.5763 62.2896 -176.2292 -54.5727 65.7917 -170.2158 -53.182 -168.9478 -44.9554 72.0784 -47.72 76.2724 -166.6938 59.0059 179.284 -61.2266 179.5451 -60.1768 59.3125 -59.577 60.7011 -179.8096 6.3227 -171.784 -117.282 64.6113 125.3789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.08199999999994 AuxInfo=1/0/N:13,14,10,11,12,8,9,7,6,5,3,4,2,1/CRV:2.3,9.1/rA:28OOOOOO1CCCCCCCC3HHHHHHHHHHHHHH/rB:;;;;;s1;s3s7;s4s7;s2s8;s1s2;s5s9;s11;s6s12;s7;s8;s9;s10;s10;s11;s12;s13;s13;s13;s3;s4;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.375269 0.000000 3.674701 3.646280 0.000000 2.825566 4.433597 3.556773 0.000000 4.184079 6.396921 5.290284 2.755462 0.000000 4.789190 6.827155 5.605697 4.656248 2.696531 0.000000 1.431272 2.833757 2.440675 2.411555 3.783802 4.200995 0.000000 2.421368 2.421170 1.419085 2.904639 4.947548 5.526536 1.534128 0.000000 2.386013 4.211393 3.034733 1.425214 2.406350 3.492677 1.524029 2.542272 0.000000 2.818971 1.424339 2.393707 4.253774 6.243332 6.526086 2.504880 1.525496 3.872340 0.000000 1.429483 1.429408 4.058864 4.130161 5.577728 5.828108 2.360576 2.789678 3.683049 2.348124 0.000000 2.915487 5.159733 4.443387 2.405209 1.415664 2.427702 2.563935 3.925594 1.531274 5.064562 4.252719 0.000000 2.382941 2.383269 5.516741 4.977265 6.296854 6.706790 3.680766 4.175783 4.762149 3.670440 1.519096 5.052745 0.000000 3.564764 5.637935 4.779161 3.761174 2.394976 1.226951 3.069080 4.485415 2.529307 5.432065 4.619571 1.516550 5.508260 0.000000 2.069093 3.239994 2.648169 3.353893 4.106344 3.780136 1.096873 2.154468 2.152023 2.779967 2.627414 2.807330 4.008290 2.722687 0.000000 2.722910 2.705573 2.055268 2.524370 5.017700 6.095476 2.166712 1.096680 2.742195 2.137288 3.227186 4.185339 4.373746 5.052104 3.062734 0.000000 3.336911 4.851802 2.708514 2.023553 2.649808 3.455620 2.150836 2.769867 1.096852 4.206462 4.496757 2.150937 5.714336 2.773843 2.488481 3.047115 0.000000 3.280272 2.071120 2.625294 4.946989 6.580551 6.407593 2.838697 2.181349 4.276560 1.097273 2.655154 5.327876 4.027473 5.386250 2.670668 3.062355 4.500299 0.000000 3.795576 2.052308 2.694541 4.868042 7.084139 7.500466 3.461173 2.166183 4.685840 1.095463 3.289930 5.994920 4.434837 6.435905 3.798035 2.432419 4.908428 1.755948 0.000000 2.077349 2.077675 4.206482 4.775604 5.847880 5.579905 2.630294 3.185321 4.023443 2.619941 1.097920 4.447289 2.144564 4.442166 2.417562 3.896660 4.709993 2.450849 3.621125 0.000000 2.618659 4.990366 5.054467 2.699130 2.021978 3.092943 2.839581 4.256732 2.179909 5.200464 3.923957 1.094869 4.417920 2.125572 3.185793 4.430481 3.071078 5.529298 6.163169 4.218206 0.000000 2.636031 3.345691 6.101298 5.191512 6.037088 6.305823 3.981912 4.806578 4.872353 4.499871 2.167180 4.821062 1.094658 5.166286 4.192188 5.062989 5.873088 4.744302 5.369324 2.497178 4.045262 0.000000 3.345493 2.636980 6.089101 5.977672 7.352205 7.587357 4.511890 4.807059 5.727055 3.975400 2.167366 6.072243 1.094457 6.406197 4.717303 5.056494 6.620175 4.200980 4.601075 2.497656 5.471228 1.785830 0.000000 2.650030 2.650644 5.747829 4.771336 6.347253 7.177749 3.987325 4.338073 4.877364 3.977642 2.163273 5.246304 1.096063 5.969012 4.562793 4.256073 5.872519 4.578390 4.594508 3.062207 4.554838 1.765479 1.765586 0.000000 4.361076 3.866446 0.972383 4.187623 6.147832 6.568794 3.273735 1.948616 3.893577 2.534273 4.572543 5.353853 5.979250 5.749371 3.541616 2.283302 3.566967 2.841321 2.413757 4.780222 5.925484 6.683375 6.451058 6.136800 0.000000 2.449181 4.152857 4.130025 0.972650 3.074154 5.000176 2.571374 3.179665 1.953850 4.293051 3.739206 2.589755 4.330706 4.003481 3.572289 2.737502 2.830789 5.050859 4.946017 4.513540 2.466525 4.506781 5.363813 4.006352 4.730886 0.000000 3.220738 5.080224 4.650328 4.206952 3.391200 2.018061 2.849230 4.267838 2.893038 4.935488 3.993462 2.229924 4.902929 1.102537 2.218224 4.994655 3.244017 4.736520 5.989653 3.610038 2.540599 4.560147 5.692449 5.531854 5.605731 4.339027 0.000000 4.666740 6.723513 5.055946 2.975722 0.972517 2.668996 3.976699 4.978435 2.532769 6.364146 6.030005 1.950363 6.916726 2.609433 4.218396 5.087722 2.349304 6.651784 7.144599 6.241073 2.830814 6.744188 7.943807 7.002227 5.893144 3.548546 3.646316 0.000000 0.9929330 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3.210342 4.041950 2.632444 1.117850 4.426125 2.212230 4.033627 2.408056 3.904314 4.692466 2.431217 3.624545 0.000000 2.598825 4.993554 5.114457 2.660431 2.097796 3.137937 2.908091 4.245117 2.172267 5.230677 3.995788 1.111051 4.457725 2.132130 3.437207 4.281250 3.062544 5.587201 6.166590 4.371971 0.000000 2.667941 3.376613 6.210156 5.497529 6.131264 5.675123 4.060209 4.877010 4.959510 4.570329 2.162366 4.772402 1.102495 4.580483 4.279786 5.091447 5.929953 4.793033 5.419141 2.556668 4.136102 0.000000 3.390382 2.661589 6.191819 6.251434 7.461227 7.021326 4.582568 4.873283 5.815071 4.045711 2.155200 6.042438 1.102222 5.897358 4.776148 5.091974 6.706002 4.272659 4.641235 2.555280 5.535136 1.796084 0.000000 2.677190 2.653884 5.833572 5.062964 6.503428 6.691225 4.050994 4.378414 4.967021 4.033359 2.154633 5.190381 1.102243 5.470083 4.630485 4.253458 5.986076 4.630569 4.624270 3.113969 4.493136 1.795955 1.792094 0.000000 4.203059 4.430094 0.989613 3.084269 5.143554 5.967290 2.895045 2.017023 3.013632 3.237234 4.848248 4.549821 6.232897 5.216047 3.265966 2.259762 2.625460 3.590872 3.459632 5.042874 5.139677 6.782553 6.888344 6.312558 0.000000 2.717916 4.323750 4.041644 0.992497 3.326533 5.081461 2.685581 3.141503 2.011503 4.361118 4.031183 2.677403 4.689695 4.030250 3.731920 2.597306 2.871373 5.105338 4.973825 4.766838 2.418469 4.913957 5.709941 4.343433 3.809235 0.000000 2.659133 4.664751 4.949527 4.244306 3.456212 2.074098 2.758536 4.266385 2.960551 4.778420 3.422448 2.260645 4.141617 1.111733 2.378341 4.880774 3.478865 4.619095 5.871577 3.095386 2.523463 3.695806 4.953881 4.768266 5.366857 4.284940 0.000000 4.810590 7.066881 5.808435 3.849359 0.999455 2.104384 4.326467 5.609224 3.092226 6.824906 6.149752 1.986164 6.919979 2.336339 4.384280 5.866385 3.015820 6.910315 7.752170 6.161510 2.759480 6.550193 7.923540 7.135593 5.633454 4.259114 3.442626 0.000000 0.9164781 0.4552145 0.3723541 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= 167 167 167 167 167 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5906 LenP2D= 20002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.95D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -763.319833777547 -763.412392822533 -0.092559044986 -763.533540897709 -0.121148075176 -762.970501723824 0.563039173885 -763.541250888969 -0.570749165145 -763.601382552535 -0.060131663565 -763.601971209469 -0.000588656934 -763.602116513225 -0.000145303756 -763.602121611402 -0.000005098177 -763.601836114420 0.000285496982 -763.601836356661 -0.000000242241 -763.601836323127 0.000000033533 -763.601836505027 -0.000000181899 -763.601836518402 -0.000000013375 -763.601836518925 -0.000000000524 -763.601836518997 -0.000000000072 -763.601836519000 -0.000000000002 -763.601836519 17 7.613180146079e+02 -3.818837040318e+03 1.280212329965e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289256. IVT= 105630 IEndB= 105630 NGot= 2818572288 MDV= 2717696353 LenX= 2717696353 LenY= 2717667688 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.99941737e+00 1.42330561e-01 -5.69193760e-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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008395588 -0.011709417 0.016449266 0.020074653 -0.011637663 0.014366595 -0.025590735 0.010769547 -0.019290367 -0.000844529 0.021021740 0.015994979 -0.013169800 -0.010713413 0.021967458 -0.033522715 0.009265836 -0.012645266 -0.009567784 0.022646065 -0.011262823 0.011426820 -0.007287790 0.010054530 0.006720137 -0.000792910 -0.006399025 0.000888963 0.011269674 -0.007718420 0.016468059 -0.032830876 0.005412101 -0.004986275 -0.001884997 -0.011917826 0.000473116 -0.000609054 0.004978485 0.025969755 -0.011450948 0.002416614 0.000521455 0.002076608 -0.012300627 -0.001533772 -0.005915959 0.010120426 0.000179806 0.006072810 -0.001708888 -0.005630886 0.000800950 -0.011124780 0.006195271 0.001744177 0.004443340 -0.004545215 0.005143485 -0.013797535 0.005474036 -0.005491511 0.002955695 -0.003897723 -0.003093088 -0.003108465 0.003566218 -0.000431889 -0.004209416 0.000264233 0.003077385 0.004633291 0.007151520 0.014586753 0.000978236 0.007118907 -0.013928093 0.009353282 0.009952801 -0.004306828 -0.005835329 -0.010760727 0.013609407 -0.002805533 0.033522715 0.011387760 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -763.625816765985 -763.625847671506 -0.000030905521 -763.625846586465 0.000001085041 -763.625848355393 -0.000001768927 -763.625848353691 0.000000001701 -763.625848389432 -0.000000035740 -763.625848391082 -0.000000001651 -763.625848391127 -0.000000000045 -763.625848391127 0.000000000000 -763.625848391 9 7.602534083228e+02 -3.794877761848e+03 1.268982123305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289256. IVT= 105630 IEndB= 105630 NGot= 2818572288 MDV= 2717696353 LenX= 2717696353 LenY= 2717667688 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= 14196 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 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 -18.801464 -18.795812 -18.787571 -18.782694 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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 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 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 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 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 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|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 1.13242 0.85930 0.94312 0.93472 1.11327 1.05444 1.23462 0.31375 0.30061 0.40630 1.13243 0.85930 0.95030 0.90743 1.13764 0.97228 1.29403 0.34217 0.19109 0.43657 1.13235 0.85948 0.94455 0.91746 1.26967 1.01249 1.15658 0.48135 0.27694 0.39943 1.13236 0.85945 0.94758 0.91553 1.30312 1.13785 0.99566 0.48754 0.37912 0.26190 1.13235 0.85945 0.94653 0.91492 0.97806 1.30653 1.15716 0.23386 0.50474 0.39597 1.13259 0.85912 0.98150 0.86646 1.10044 1.04874 1.20303 0.24958 0.38261 0.37676 1.17447 0.81391 0.74324 0.56659 0.89086 0.73683 0.91829 0.03767 -0.01732 0.21690 1.17441 0.81403 0.74094 0.55103 0.88596 0.73913 0.92930 0.04753 0.04622 0.16924 1.17446 0.81397 0.74070 0.57285 0.88547 0.91919 0.73804 0.04702 0.23410 0.03884 1.17441 0.81406 0.74633 0.62540 0.92699 0.73884 0.92107 0.17418 0.07713 0.17036 1.17461 0.81405 0.76672 0.49643 0.69950 0.85201 0.91534 0.05205 0.00588 0.15663 1.17439 0.81405 0.74483 0.55169 0.78609 0.89095 0.89524 0.00490 0.14633 0.14559 1.17419 0.81429 0.72706 0.69214 0.93298 0.87135 0.93122 0.20200 0.14196 0.21608 1.17468 0.81393 0.80307 0.46998 0.87515 0.72707 0.86255 0.10854 0.16067 0.11381 0.51250 0.25349 0.51125 0.24225 0.51333 0.20674 0.51091 0.28302 0.51452 0.23571 0.51505 0.29795 0.50548 0.25025 0.50729 0.27416 0.50646 0.26191 0.50592 0.25120 0.48374 0.14939 0.48413 0.16913 0.50993 0.27414 0.47216 0.16877 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 O O O O O O C C C C C C C C H H H H H H H H H H H H H H -0.292546 -0.223240 -0.450278 -0.420108 -0.429562 -0.200821 -0.081443 -0.097796 -0.164632 -0.368783 0.066788 -0.154059 -0.703278 -0.109453 0.234012 0.246495 0.279928 0.206070 0.249775 0.186995 0.244263 0.218556 0.231638 0.242882 0.366867 0.346741 0.215924 0.359063 0.00000 1.02623681e+00 -5.41502708e-01 -2.73402822e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6084 -1.3764 -0.6949 3.0301 -98.3210 -79.2342 -87.7026 -0.9138 0.8772 -0.2926 -9.9018 9.1851 0.7167 -0.9138 0.8772 -0.2926 -12.2926 -6.7274 11.0205 -3.6734 7.3898 -2.0198 19.1187 -12.3601 8.3573 19.1992 -2497.1749 -983.7363 -441.9972 10.9658 19.5041 -23.8139 -5.5595 39.9878 -63.4221 -556.4769 -553.2296 -283.7419 -44.6346 36.3518 1.6788 0 -763.6258484 7.315E-9 4.072E-5 -7.3617169,6.8288953,0.5328217,-0.6793756,0.652152,-0.2175505 C01 [X(C8H14O6)] 1.0262368 -0.5415027 -0.2734028 @ 0.000006773 0.000069600 -0.000055650 0.000011826 0.000065623 -0.000035860 -0.000004378 -0.000005117 -0.000040920 0.000016323 -0.000037098 -0.000096596 -0.000004929 0.000023502 0.000028282 -0.000056829 0.000002502 -0.000052135 -0.000000597 -0.000086046 0.000013343 0.000013887 0.000000152 0.000043865 0.000063231 0.000087889 0.000131382 0.000052195 -0.000103972 0.000026997 -0.000044314 0.000006384 0.000042068 -0.000044404 -0.000074962 -0.000115648 -0.000005122 -0.000002132 0.000015345 0.000087715 0.000009999 0.000116910 0.000012865 0.000014204 -0.000013223 -0.000019453 0.000017324 0.000006400 -0.000026610 -0.000016804 -0.000009237 -0.000023187 0.000011286 -0.000004279 0.000005854 -0.000004658 0.000010146 0.000003428 -0.000005912 -0.000014047 0.000015421 0.000003453 0.000004264 -0.000003119 0.000002423 -0.000002274 -0.000002262 0.000002761 -0.000003391 0.000000096 0.000001504 0.000000907 0.000001557 0.000011473 0.000017180 -0.000028079 0.000003205 0.000015354 -0.000007230 0.000002335 -0.000017925 -0.000020659 0.000001083 -0.000011257 192.08199999999994 AuxInfo=1/0/N:13,14,10,11,12,8,9,7,6,5,3,4,2,1/CRV:2.3,9.1/rA:28OOOOOO1CCCCCCCC3HHHHHHHHHHHHHH/rB:;;;;;s1;s3s7;s4s7;s2s8;s1s2;s5s9;s11;s6s12;s7;s8;s9;s10;s10;s11;s12;s13;s13;s13;s3;s4;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000114511 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H14O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.08199999999994 0 1 AuxInfo=1/0/N:13,14,10,11,12,8,9,7,6,5,3,4,2,1/CRV:2.3,9.1/rA:28OOOOOO1CCCCCCCC3HHHHHHHHHHHHHH/rB:;;;;;s1;s3s7;s4s7;s2s8;s1s2;s5s9;s11;s6s12;s7;s8;s9;s10;s10;s11;s12;s13;s13;s13;s3;s4;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31868.inp" -scrdir="/scratch/" chk=000114511-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 000114511 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 16 16 16 16 16 16 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 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 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 (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| 0.000497 0.000119 0.130086 0.032646 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.646981e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1002.0163983692 168 392 168 55 55 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 28 28 28 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 0 192.08199999999994 AuxInfo=1/0/N:13,14,10,11,12,8,9,7,6,5,3,4,2,1/CRV:2.3,9.1/rA:28OOOOOO1CCCCCCCC3HHHHHHHHHHHHHH/rB:;;;;;s1;s3s7;s4s7;s2s8;s1s2;s5s9;s11;s6s12;s7;s8;s9;s10;s10;s11;s12;s13;s13;s13;s3;s4;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.420399 0.000000 3.764914 3.727176 0.000000 3.030652 4.589208 3.450656 0.000000 4.253433 6.514212 5.379120 2.974740 0.000000 4.407554 6.520309 5.793436 4.778276 2.704814 0.000000 1.484448 2.877779 2.472841 2.476829 3.840712 4.058011 0.000000 2.475208 2.462662 1.466575 2.880696 5.049700 5.516889 1.548760 0.000000 2.433118 4.280960 3.074106 1.464109 2.470396 3.518238 1.540593 2.579518 0.000000 2.878969 1.480247 2.421129 4.305365 6.330464 6.358095 2.515185 1.537816 3.910910 0.000000 1.480509 1.455332 4.176485 4.360041 5.678437 5.404345 2.439815 2.870931 3.771117 2.419455 0.000000 2.852129 5.160083 4.558272 2.492766 1.447562 2.427374 2.591979 3.973223 1.566085 5.093599 4.247634 0.000000 2.426228 2.411906 5.627642 5.263166 6.415757 6.170283 3.760760 4.245983 4.855700 3.746629 1.516204 5.016818 0.000000 3.161758 5.349265 4.988466 3.845971 2.448854 1.257658 2.958723 4.480961 2.571964 5.298753 4.225691 1.527798 4.998056 0.000000 2.135517 3.263445 2.658376 3.421737 4.143923 3.651307 1.115014 2.166865 2.185612 2.749772 2.695945 2.921047 4.088753 2.721600 0.000000 2.735614 2.727769 2.139606 2.494646 5.153922 6.091651 2.173286 1.106093 2.784148 2.174865 3.273102 4.187975 4.403164 5.001930 3.079614 0.000000 3.390411 4.972148 2.839042 2.039681 2.604834 3.556768 2.174027 2.905051 1.102798 4.302025 4.590756 2.173122 5.807048 2.928100 2.454017 3.246296 0.000000 3.301505 2.138811 2.628752 4.944419 6.565626 6.157231 2.796048 2.184363 4.250247 1.111154 2.704555 5.316184 4.094809 5.220676 2.564676 3.096756 4.492216 0.000000 3.854642 2.072963 2.746852 4.914251 7.211901 7.403542 3.487115 2.193984 4.750177 1.099836 3.338958 6.044253 4.484294 6.353742 3.782787 2.498317 5.063811 1.805144 0.000000 2.101068 2.100283 4.252207 4.928044 5.858931 5.078202 2.641045 3.210343 4.041951 2.632444 1.117849 4.426126 2.212229 4.033627 2.408056 3.904314 4.692467 2.431217 3.624545 0.000000 2.598826 4.993553 5.114456 2.660431 2.097796 3.137937 2.908091 4.245117 2.172267 5.230678 3.995789 1.111051 4.457725 2.132130 3.437206 4.281250 3.062544 5.587201 6.166590 4.371972 0.000000 2.667941 3.376612 6.210155 5.497529 6.131264 5.675124 4.060208 4.877010 4.959510 4.570329 2.162366 4.772402 1.102494 4.580483 4.279786 5.091447 5.929953 4.793032 5.419140 2.556668 4.136103 0.000000 3.390382 2.661589 6.191818 6.251434 7.461227 7.021326 4.582568 4.873283 5.815071 4.045711 2.155200 6.042438 1.102222 5.897359 4.776147 5.091974 6.706002 4.272659 4.641235 2.555279 5.535136 1.796084 0.000000 2.677190 2.653884 5.833572 5.062964 6.503428 6.691225 4.050994 4.378415 4.967022 4.033360 2.154633 5.190381 1.102243 5.470083 4.630485 4.253459 5.986076 4.630569 4.624271 3.113968 4.493136 1.795954 1.792094 0.000000 4.203059 4.430094 0.989612 3.084269 5.143554 5.967290 2.895045 2.017022 3.013632 3.237234 4.848247 4.549821 6.232897 5.216047 3.265966 2.259762 2.625460 3.590872 3.459632 5.042874 5.139677 6.782553 6.888344 6.312558 0.000000 2.717916 4.323750 4.041644 0.992497 3.326533 5.081460 2.685581 3.141503 2.011503 4.361118 4.031183 2.677403 4.689696 4.030250 3.731919 2.597306 2.871372 5.105338 4.973826 4.766838 2.418468 4.913957 5.709941 4.343433 3.809235 0.000000 2.659133 4.664751 4.949527 4.244307 3.456212 2.074098 2.758536 4.266384 2.960551 4.778420 3.422448 2.260645 4.141617 1.111733 2.378340 4.880774 3.478865 4.619095 5.871577 3.095387 2.523463 3.695806 4.953881 4.768266 5.366857 4.284940 0.000000 4.810591 7.066881 5.808435 3.849360 0.999455 2.104385 4.326467 5.609224 3.092226 6.824906 6.149752 1.986165 6.919979 2.336340 4.384280 5.866385 3.015821 6.910316 7.752171 6.161511 2.759480 6.550194 7.923540 7.135594 5.633454 4.259114 3.442626 0.000000 C8H14O6 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 0 192.08199999999994 AuxInfo=1/0/N:13,14,10,11,12,8,9,7,6,5,3,4,2,1/CRV:2.3,9.1/rA:28OOOOOO1CCCCCCCC3HHHHHHHHHHHHHH/rB:;;;;;s1;s3s7;s4s7;s2s8;s1s2;s5s9;s11;s6s12;s7;s8;s9;s10;s10;s11;s12;s13;s13;s13;s3;s4;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9164781 0.4552145 0.3723541 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= 6328 NPrTT= 32214 LenC2= 5906 LenP2D= 20002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.95D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -763.358398745572 -763.443993502469 -0.085594756897 -763.558370648116 -0.114377145646 -762.951466094307 0.606904553808 -763.559613273823 -0.608147179516 -763.625189516540 -0.065576242716 -763.625710894551 -0.000521378011 -763.625870499304 -0.000159604753 -763.625877787572 -0.000007288269 -763.625793868270 0.000083919302 -763.625793884271 -0.000000016001 -763.625794047950 -0.000000163679 -763.625794116695 -0.000000068746 -763.625794140465 -0.000000023769 -763.625794141116 -0.000000000651 -763.625794141165 -0.000000000049 -763.625794141150 0.000000000015 -763.625794141 17 7.602536536772e+02 -3.794878149495e+03 1.268982303308e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 402653184 MDV= 301777305 LenX= 301777305 LenY= 301748640 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191923. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.14D-15 1.15D-09 XBig12= 1.14D+02 2.69D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.14D-15 1.15D-09 XBig12= 4.35D+01 1.75D+00. 84 vectors produced by pass 2 Test12= 7.14D-15 1.15D-09 XBig12= 9.30D-02 2.93D-02. 84 vectors produced by pass 3 Test12= 7.14D-15 1.15D-09 XBig12= 3.71D-05 4.77D-04. 53 vectors produced by pass 4 Test12= 7.14D-15 1.15D-09 XBig12= 3.38D-09 4.33D-06. 3 vectors produced by pass 5 Test12= 7.14D-15 1.15D-09 XBig12= 3.90D-13 6.55D-08. 1 vectors produced by pass 6 Test12= 7.14D-15 1.15D-09 XBig12= 2.45D-16 1.28D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 393 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.449 -2.114 106.331 5.238 2.474 91.371 181.016 -2.649 164.971 19.244 7.647 168.376 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1266.900S 2017-08-22T08:49:44.000+02:00 -18.80146 -18.79582 -18.78756 -18.78269 -18.77872 -18.76587 -10.01648 -10.01334 -9.98131 -9.97793 -9.97631 -9.97111 -9.96006 -9.90370 -0.99655 -0.99415 -0.95600 -0.94944 -0.93469 -0.92831 -0.75120 -0.71323 -0.67765 -0.64993 -0.59668 -0.57891 -0.54961 -0.53369 -0.49047 -0.48148 -0.48132 -0.46633 -0.45561 -0.44952 -0.43897 -0.41915 -0.39920 -0.38681 -0.37853 -0.37451 -0.36640 -0.35632 -0.35200 -0.34584 -0.31735 -0.30715 -0.30526 -0.29636 -0.29135 -0.26261 -0.25264 -0.24549 -0.24129 -0.22994 -0.21861 -0.10711 0.00263 0.02021 0.04373 0.05166 0.06403 0.07559 0.08011 0.09085 0.09603 0.11119 0.11793 0.12127 0.12704 0.13187 0.14720 0.15256 0.15619 0.16033 0.16576 0.17317 0.17846 0.18366 0.19232 0.19878 0.21336 0.22867 0.24828 0.25931 0.26744 0.27108 0.28764 0.29875 0.31191 0.31503 0.32969 0.34224 0.34460 0.35350 0.36563 0.37826 0.38612 0.39042 0.40266 0.41676 0.43941 0.46330 0.47170 0.48729 0.48987 0.51102 0.52003 0.58182 0.60792 0.62956 0.63859 0.67600 0.70455 0.71523 0.74103 0.76387 0.77811 0.80196 0.80817 0.83124 0.83736 0.84961 0.86264 0.86896 0.87683 0.90775 0.92264 0.93113 0.95038 0.95599 0.97529 0.98693 1.01287 1.04336 1.05401 1.07122 1.07983 1.09131 1.09403 1.11171 1.12477 1.15332 1.19574 1.22133 1.24652 1.31030 1.31386 1.47305 1.57645 1.65939 1.68830 1.72206 1.75940 1.78367 22.36146 22.43430 22.50580 22.54080 22.56688 22.60386 22.61562 22.63557 41.45407 41.48345 41.49473 41.51176 41.53046 41.55001 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 O O O O O O C C C C C C C C H H H H H H H H H H H H H H -0.292605 -0.223292 -0.450320 -0.420098 -0.429592 -0.200809 -0.081487 -0.097632 -0.164726 -0.368849 0.067020 -0.154065 -0.703136 -0.109438 0.233981 0.246489 0.279965 0.206062 0.249780 0.186936 0.244277 0.218514 0.231615 0.242834 0.366868 0.346739 0.215912 0.359055 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 O O O O O O C C C C C C C C -0.292605 -0.223292 -0.083453 -0.073358 -0.070537 -0.200809 0.152494 0.148858 0.115239 0.086993 0.253956 0.090212 -0.010172 0.106474 0.00000 1.04943417e+00 -5.45169065e-01 -1.49816925e-01 1.18448964e+02 -2.11363391e+00 1.06330526e+02 5.23805679e+00 2.47372221e+00 9.13712161e+01 -13.4129 -11.2403 -8.0338 -0.0008 -0.0003 0.0006 17.9587 44.6013 72.0845 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 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 16.0343 44.5950 72.0551 85.0471 104.7887 136.3801 184.0078 191.6438 226.9872 249.8082 274.1502 286.8961 295.4993 314.6898 359.3760 373.2178 385.1422 405.5487 424.0775 444.0331 452.6730 485.4965 543.3520 616.9712 697.4390 741.7749 801.5585 803.2357 841.4412 860.9085 918.2896 935.4159 962.7311 985.4362 1004.3547 1016.6549 1047.6191 1065.8208 1073.4277 1084.5258 1102.1016 1130.6274 1152.8987 1188.3061 1190.9393 1215.1902 1235.1550 1263.1335 1279.9116 1287.5853 1315.7939 1322.9053 1330.6631 1341.1683 1356.6483 1365.7918 1370.5628 1382.3489 1386.3043 1402.9365 1459.7183 1466.9113 1469.1020 1611.7335 2895.4641 2928.6118 2963.4004 2968.2546 2978.3412 3013.3363 3036.1619 3070.1367 3113.2831 3118.5375 3120.8526 3424.3050 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