Gaussian 09 GINC-KIMIK2030 CBGUSER 000074492 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 180.11589999999995 0 1 AuxInfo=1/0/N:7,14,12,13,10,11,5,4,8,6,9,1,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.1,14.1/rA:26O1OO1CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s2s3s4;s8;s8;s10;s11;s12s13;s4;s5;s5;s7;s7;s7;s10;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16078.inp" -scrdir="/scratch/" chk=000074492.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074492 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 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 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 1 2 2 3 4 4 4 4 5 5 5 6 7 7 7 8 8 10 10 11 11 12 12 13 13 14 6 9 26 9 5 7 9 15 6 16 17 8 18 19 20 10 11 12 21 13 22 14 23 14 24 25 1.2287 1.3587 0.9809 1.2241 1.539 1.527 1.5206 1.0974 1.5238 1.0966 1.0968 1.4924 1.0957 1.0939 1.0958 1.3762 1.3763 1.3949 1.085 1.3949 1.0856 1.3946 1.086 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 5 7 7 9 4 4 4 6 6 16 1 1 5 4 4 4 18 18 19 6 6 10 2 2 3 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 26 7 9 15 9 15 15 6 16 17 16 17 17 5 8 8 18 19 20 19 20 20 10 11 11 3 4 4 12 21 21 13 22 22 14 23 23 14 24 24 13 25 25 111.8606 111.7313 110.2369 108.5069 109.0761 109.314 107.8921 113.3967 109.8348 108.5699 107.8094 109.284 107.8021 122.2942 119.0683 118.6344 110.7049 111.8526 111.1416 107.5362 107.234 108.1787 118.6238 118.6193 122.757 122.8392 112.2204 124.9336 118.6239 122.8276 118.5382 118.6116 122.1398 119.2477 120.0016 120.0216 119.9762 120.0008 120.0146 119.9845 120.0051 120.0056 119.9893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 7 7 7 9 9 9 15 15 15 5 5 5 9 9 9 15 15 15 5 5 7 7 15 15 4 4 16 16 17 17 1 1 5 5 6 6 11 11 6 6 10 10 8 8 21 21 8 8 22 22 10 10 23 23 11 11 24 24 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 4 6 16 17 6 16 17 6 16 17 18 19 20 18 19 20 18 19 20 2 3 2 3 2 3 1 8 1 8 1 8 10 11 10 11 12 21 12 21 13 22 13 22 14 23 14 23 14 24 14 24 13 25 13 25 12 25 12 25 0.3215 179.417 61.1159 -178.1979 -60.5496 -177.4232 -56.737 60.9113 -59.4736 61.2127 178.861 176.8821 -63.2086 57.8206 54.7524 174.6617 -64.3092 -63.0006 56.9088 177.9379 149.0409 -31.8861 -87.9323 91.1407 30.7133 -150.2137 31.0837 -149.5668 -90.7401 88.6094 152.349 -28.3015 149.3707 -30.648 -30.0002 149.9811 179.9821 -1.2027 0.0016 178.8168 -179.9802 -0.3322 0.0003 179.6483 -0.0032 179.7365 -178.8698 0.8699 -0.0008 179.9242 -179.6592 0.2658 0.0027 179.9564 -179.7371 0.2165 -0.0007 -179.9544 -179.9257 0.1206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5376 LenP2D= 18280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 9.25D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00175 0.00390 0.00411 0.00632 0.01910 0.02115 0.02157 0.02158 0.02158 0.02201 0.02223 0.02269 0.02274 0.02352 0.03131 0.03440 0.03988 0.04318 0.04912 0.05265 0.05549 0.05688 0.05772 0.09273 0.12143 0.14172 0.15921 0.15974 0.15997 0.16001 0.16007 0.16009 0.16105 0.16135 0.16702 0.18604 0.21947 0.22004 0.22284 0.23287 0.24514 0.24693 0.25310 0.25434 0.27323 0.28912 0.29682 0.30565 0.31887 0.33171 0.33895 0.33998 0.34143 0.34177 0.34308 0.34855 0.35259 0.35272 0.35315 0.35411 0.35991 0.42508 0.43125 0.45485 0.46527 0.49440 0.50714 0.51168 0.51542 0.87603 0.92897 RFO step: Lambda=-2.57748696D-08. 1 2 3 0.00109034 0.00000109 0.00000000 0.00000102 0.00000077 0.00000077 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 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 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 2.39657 2.65032 1.88147 2.36859 2.91200 2.93347 2.87587 2.09691 2.89352 2.09529 2.09268 2.83910 2.08186 2.08387 2.08943 2.68669 2.68733 2.66673 2.06908 2.66100 2.06948 2.67318 2.06994 2.67681 2.07000 2.07075 1.90135 1.96344 1.92249 1.89023 1.95289 1.86400 1.86615 1.96803 1.91922 1.92136 1.89730 1.91525 1.83804 2.10966 2.10384 2.06955 1.93536 1.90446 1.93780 1.89528 1.89201 1.89810 2.13846 2.06507 2.07964 2.11551 1.94936 2.21811 2.09962 2.10196 2.08158 2.10318 2.05991 2.12010 2.09619 2.09293 2.09407 2.09419 2.09492 2.09408 2.09355 2.09411 2.09553 0.00649 -3.11509 1.34679 -2.81589 -0.79841 -2.74459 -0.62408 1.39340 -0.70932 1.41119 -2.85451 -3.12597 -1.03913 1.05270 0.98202 3.06886 -1.12249 -1.05443 1.03241 3.12425 -3.09373 0.06932 -0.89594 2.26710 1.13921 -1.98093 0.12780 -3.03110 -2.00510 1.11919 2.27640 -0.88250 3.08236 -0.05181 -0.04199 3.10703 -3.13461 -0.00042 -0.00050 3.13369 3.13767 -0.00242 0.00326 -3.13684 -0.00257 3.13811 -3.13684 0.00384 -0.00292 3.13963 3.13712 -0.00352 0.00292 -3.13995 -3.13776 0.00255 -0.00018 -3.14049 3.14046 0.00014 -0.00002 0.00001 0.00001 -0.00004 -0.00001 0.00000 0.00006 -0.00001 -0.00002 0.00002 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00000 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 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00004 -0.00008 0.00000 0.00010 -0.00003 -0.00002 0.00002 -0.00002 0.00007 0.00003 -0.00003 0.00001 -0.00004 -0.00005 0.00004 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00019 0.00000 -0.00002 0.00006 -0.00026 0.00002 0.00021 0.00001 0.00006 -0.00005 -0.00021 0.00023 -0.00005 0.00008 -0.00001 -0.00008 -0.00008 0.00010 0.00003 -0.00002 -0.00005 0.00002 -0.00007 0.00002 0.00005 -0.00004 0.00001 0.00003 -0.00002 0.00007 -0.00006 -0.00004 0.00010 -0.00007 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00003 -0.00002 -0.00052 -0.00109 -0.00131 -0.00137 -0.00144 -0.00166 -0.00172 -0.00115 -0.00137 -0.00143 -0.00007 -0.00008 0.00003 0.00015 0.00014 0.00025 0.00002 0.00001 0.00012 -0.00148 -0.00201 -0.00168 -0.00221 -0.00167 -0.00220 0.00057 0.00059 0.00064 0.00065 0.00069 0.00071 0.00029 0.00014 0.00027 0.00013 -0.00013 -0.00016 0.00001 -0.00001 0.00011 0.00003 -0.00003 -0.00011 0.00002 0.00008 0.00005 0.00010 0.00001 0.00009 0.00009 0.00017 -0.00004 -0.00002 -0.00010 -0.00008 0.00002 0.00000 -0.00006 -0.00008 -0.00001 0.00002 0.00001 -0.00002 0.00006 0.00003 0.00004 -0.00003 -0.00005 0.00007 -0.00002 0.00004 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00007 0.00000 -0.00003 0.00001 0.00007 0.00003 -0.00008 0.00003 0.00002 0.00008 -0.00017 0.00009 -0.00006 -0.00003 0.00000 0.00003 0.00003 -0.00004 0.00000 0.00002 0.00001 -0.00003 0.00004 -0.00003 -0.00001 0.00005 0.00004 -0.00010 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00004 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00013 0.00019 -0.00064 -0.00082 -0.00083 -0.00057 -0.00075 -0.00076 -0.00068 -0.00086 -0.00087 0.00021 0.00023 0.00017 0.00020 0.00022 0.00016 0.00024 0.00026 0.00020 -0.00024 0.00010 -0.00022 0.00012 -0.00020 0.00015 -0.00022 -0.00029 -0.00015 -0.00022 -0.00004 -0.00010 0.00041 0.00049 0.00048 0.00056 -0.00002 -0.00008 -0.00010 -0.00016 -0.00003 0.00000 0.00005 0.00008 0.00005 0.00004 0.00012 0.00011 0.00004 0.00001 0.00001 -0.00002 0.00004 0.00003 0.00005 0.00004 -0.00009 -0.00008 -0.00005 -0.00004 -0.00003 0.00002 0.00000 -0.00006 -0.00002 0.00003 0.00015 -0.00006 -0.00007 0.00009 -0.00004 0.00012 0.00002 0.00000 0.00001 -0.00006 -0.00004 0.00004 0.00002 0.00003 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00012 0.00000 -0.00004 0.00007 -0.00019 0.00005 0.00013 0.00005 0.00008 0.00003 -0.00038 0.00032 -0.00011 0.00005 -0.00001 -0.00004 -0.00004 0.00006 0.00003 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 0.00004 0.00001 0.00005 -0.00006 -0.00001 0.00007 -0.00006 -0.00002 0.00008 -0.00006 -0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00002 -0.00015 -0.00033 -0.00173 -0.00213 -0.00219 -0.00201 -0.00241 -0.00248 -0.00183 -0.00223 -0.00230 0.00014 0.00015 0.00020 0.00035 0.00036 0.00040 0.00026 0.00027 0.00032 -0.00172 -0.00191 -0.00190 -0.00209 -0.00186 -0.00205 0.00035 0.00030 0.00049 0.00044 0.00066 0.00060 0.00070 0.00063 0.00075 0.00068 -0.00015 -0.00024 -0.00008 -0.00017 0.00008 0.00003 0.00002 -0.00003 0.00008 0.00012 0.00016 0.00021 0.00006 0.00010 0.00011 0.00015 0.00000 0.00001 -0.00005 -0.00004 -0.00006 -0.00007 -0.00011 -0.00012 2.39654 2.65034 1.88147 2.36853 2.91198 2.93350 2.87602 2.09685 2.89345 2.09537 2.09264 2.83922 2.08189 2.08387 2.08945 2.68664 2.68729 2.66677 2.06910 2.66102 2.06947 2.67319 2.06994 2.67683 2.07001 2.07076 1.90146 1.96343 1.92245 1.89031 1.95270 1.86405 1.86629 1.96808 1.91931 1.92139 1.89691 1.91557 1.83793 2.10971 2.10384 2.06951 1.93531 1.90451 1.93782 1.89528 1.89197 1.89810 2.13843 2.06506 2.07968 2.11552 1.94941 2.21805 2.09961 2.10203 2.08152 2.10316 2.05998 2.12004 2.09618 2.09291 2.09410 2.09419 2.09492 2.09407 2.09354 2.09414 2.09550 0.00634 -3.11542 1.34506 -2.81801 -0.80060 -2.74660 -0.62649 1.39092 -0.71115 1.40896 -2.85681 -3.12583 -1.03898 1.05290 0.98237 3.06922 -1.12209 -1.05416 1.03268 3.12456 -3.09545 0.06741 -0.89784 2.26501 1.13735 -1.98298 0.12815 -3.03080 -2.00461 1.11962 2.27705 -0.88190 3.08305 -0.05118 -0.04124 3.10771 -3.13476 -0.00066 -0.00059 3.13351 3.13776 -0.00239 0.00327 -3.13687 -0.00249 3.13824 -3.13668 0.00405 -0.00287 3.13973 3.13723 -0.00336 0.00292 -3.13994 -3.13781 0.00251 -0.00024 -3.14057 3.14035 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000010 0.006130 0.001090 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.621201e-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 1 2 2 3 4 4 4 4 5 5 5 6 7 7 7 8 8 10 10 11 11 12 12 13 13 14 6 9 26 9 5 7 9 15 6 16 17 8 18 19 20 10 11 12 21 13 22 14 23 14 24 25 1.2682 1.4025 0.9956 1.2534 1.541 1.5523 1.5218 1.1096 1.5312 1.1088 1.1074 1.5024 1.1017 1.1027 1.1057 1.4217 1.4221 1.4112 1.0949 1.4081 1.0951 1.4146 1.0954 1.4165 1.0954 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 5 5 5 7 7 9 4 4 4 6 6 16 1 1 5 4 4 4 18 18 19 6 6 10 2 2 3 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 26 7 9 15 9 15 15 6 16 17 16 17 17 5 8 8 18 19 20 19 20 20 10 11 11 3 4 4 12 21 21 13 22 22 14 23 23 14 24 24 13 25 25 108.9391 112.4965 110.1505 108.3024 111.8924 106.7996 106.9226 112.76 109.9635 110.0858 108.707 109.736 105.3118 120.8744 120.5413 118.5768 110.8879 109.1173 111.0275 108.5916 108.4041 108.7533 122.5246 118.3196 119.1544 121.2096 111.6904 127.0886 120.2996 120.4333 119.2658 120.5032 118.0239 121.4729 120.1028 119.9158 119.9814 119.9881 120.03 119.9819 119.9515 119.9835 120.065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 7 7 7 9 9 9 15 15 15 5 5 5 9 9 9 15 15 15 5 5 7 7 15 15 4 4 16 16 17 17 1 1 5 5 6 6 11 11 6 6 10 10 8 8 21 21 8 8 22 22 10 10 23 23 11 11 24 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 4 6 16 17 6 16 17 6 16 17 18 19 20 18 19 20 18 19 20 2 3 2 3 2 3 1 8 1 8 1 8 10 11 10 11 12 21 12 21 13 22 13 22 14 23 14 23 14 24 14 24 13 25 13 25 12 25 12 0.3718 -178.4818 77.1652 -161.3384 -45.7453 -157.2534 -35.757 79.8361 -40.6411 80.8554 -163.5516 -179.1051 -59.538 60.3153 56.2658 175.8329 -64.3138 -60.4142 59.1529 179.0062 -177.2575 3.9716 -51.3338 129.8953 65.2719 -113.4989 7.3224 -173.6693 -114.8837 64.1246 130.428 -50.5637 176.6059 -2.9684 -2.4058 178.0199 -179.5998 -0.0239 -0.0289 179.547 179.7755 -0.1388 0.1865 -179.7278 -0.1471 179.8007 -179.7279 0.2199 -0.1675 179.8873 179.7438 -0.2014 0.1672 -179.9059 -179.7806 0.1463 -0.0102 -179.937 179.9351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11589999999995 AuxInfo=1/0/N:7,14,12,13,10,11,5,4,8,6,9,1,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.1,14.1/rA:26O1OO1CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s2s3s4;s8;s8;s10;s11;s12s13;s4;s5;s5;s7;s7;s7;s10;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.083608 0.000000 5.094357 2.268971 0.000000 2.890134 2.391775 2.437685 0.000000 2.414998 3.656539 2.866231 1.539046 0.000000 1.228715 4.882676 4.367649 2.559891 1.523772 0.000000 3.253733 3.154680 3.247951 1.527030 2.537875 3.064790 0.000000 2.349184 6.198225 5.282317 3.876118 2.593938 1.492358 4.174248 0.000000 4.356347 1.358655 1.224123 1.520562 2.509929 3.886775 2.482270 5.064096 0.000000 3.521348 6.570625 5.253326 4.450738 2.958821 2.467517 4.958628 1.376158 5.329175 0.000000 2.816902 7.231623 6.462260 4.845451 3.788256 2.467542 4.807272 1.376256 6.160744 2.416078 0.000000 4.691890 7.916023 6.458482 5.795899 4.328897 3.746566 6.161123 2.382990 6.641898 1.394870 2.789848 0.000000 4.189180 8.472678 7.474909 6.104224 4.933063 3.746567 6.039981 2.382979 7.325902 2.789668 1.394938 2.415895 0.000000 4.958635 8.773121 7.473153 6.505167 5.150559 4.243832 6.626087 2.751475 7.533063 2.415788 2.416120 1.394618 1.394946 0.000000 2.685818 2.457261 3.234781 1.097417 2.155276 2.787955 2.155148 4.258360 2.131141 4.969261 5.146127 6.343799 6.483281 6.993716 0.000000 2.919818 3.760454 2.960126 2.171771 1.096625 2.132282 3.483477 3.060494 2.724820 3.110170 4.367444 4.477144 5.426372 5.470774 2.493682 0.000000 3.243409 4.058357 2.665198 2.155656 1.096824 2.151467 2.768339 2.676871 2.739170 2.716531 3.866233 3.951707 4.814915 4.849382 3.054558 1.772308 0.000000 4.090279 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3.399925 2.153597 7.058203 4.963331 4.483408 8.009682 6.851260 6.582937 2.456656 4.961446 0.000000 4.875276 9.334718 8.431535 6.947441 5.883195 4.619899 6.732002 3.370933 8.228981 3.875873 2.154427 3.400083 1.086206 2.154114 7.279895 6.430879 5.791776 7.714297 6.022749 6.605567 4.960431 2.468724 4.296696 0.000000 6.023457 9.816075 8.429177 7.567062 6.205883 5.329911 7.650419 3.837554 8.555412 3.400058 3.400259 2.153938 2.154060 1.086079 8.076497 6.497261 5.843046 8.724898 7.244086 7.330306 4.281860 4.289582 2.480383 2.480659 0.000000 6.013028 0.980921 2.390649 3.264689 4.398951 5.727512 3.980272 6.978496 1.949522 7.220969 8.065598 8.536033 9.261462 9.469807 3.414388 4.398998 4.662264 3.669386 4.960250 4.330254 6.605582 8.149922 8.952019 10.152766 10.489244 0.000000 1.6914252 0.3144474 0.2850465 -9.92424 -9.91619 -9.91560 -9.91504 -9.91395 -9.91322 -9.91228 -9.90820 -9.89068 -1.04032 -0.97489 -0.95316 -0.80367 -0.75279 -0.71013 -0.69477 -0.65704 -0.61736 -0.58141 -0.56369 -0.53867 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1.59289 1.69480 1.70358 22.30128 22.42287 22.50424 22.55213 22.57255 22.60353 22.63733 22.67148 22.67530 22.69023 22.79858 41.45316 41.53484 41.55576 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 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 -18.81631 -18.76632 -18.75734 -10.03735 -9.98883 -9.92424 -9.91619 -9.91560 -9.91504 -9.91395 -9.91322 -9.91228 -9.90820 -9.89068 -1.04032 -0.97489 -0.95316 -0.80367 -0.75279 -0.71013 -0.69477 -0.65704 -0.61736 -0.58141 -0.56369 -0.53867 -0.50195 -0.47102 -0.45308 -0.43322 -0.42757 -0.41892 -0.41348 -0.40499 -0.39512 -0.39002 -0.38106 -0.35794 -0.35569 -0.34904 -0.33135 -0.32458 -0.31908 -0.31713 -0.30891 -0.30346 -0.28375 -0.24323 -0.24202 -0.23466 -0.20460 -0.08712 -0.04748 -0.04511 -0.01267 0.03649 0.08455 0.09265 0.10339 0.11297 0.12079 0.12632 0.13440 0.13898 0.14449 0.15324 0.16103 0.17215 0.17603 0.17917 0.18943 0.21010 0.21319 0.21973 0.22329 0.24877 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13247 0.85919 0.97282 0.85875 1.34952 1.08090 0.96328 0.43505 0.20985 0.33029 1.13229 0.85942 0.95297 0.86649 1.00910 1.21069 1.25660 0.19509 0.41367 0.49685 1.13248 0.85921 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0.51359 0.24995 0.51273 0.22826 0.51294 0.26529 0.52130 0.22015 0.51558 0.21065 0.52034 0.24198 0.52008 0.24145 0.51981 0.24106 0.47819 0.14329 0.6265 1.2808 0.7381 1.6055 -63.6454 -87.2904 -83.3575 2.2120 3.6281 -7.6099 14.4523 -9.1926 -5.2597 2.2120 3.6281 -7.6099 -28.7482 4.3211 -8.7890 32.3173 14.3406 7.3013 -7.3569 2.2805 1.3771 3.6182 -3078.6892 -681.7555 -271.9561 -122.9698 98.3981 35.0027 -15.4036 -1.3744 16.7528 -764.3696 -721.1969 -162.9880 -39.6688 13.8404 -11.7273 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 0 180.11589999999995 AuxInfo=1/0/N:7,14,12,13,10,11,5,4,8,6,9,1,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.1,14.1/rA:26O1OO1CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s2s3s4;s8;s8;s10;s11;s12s13;s4;s5;s5;s7;s7;s7;s10;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.060983 0.000000 4.932382 2.315115 0.000000 2.802466 2.420882 2.487497 0.000000 2.438415 3.763970 2.845092 1.540966 0.000000 1.268212 4.950394 4.298012 2.558274 1.531187 0.000000 3.279330 2.878648 3.616831 1.552326 2.571935 3.254081 0.000000 2.408728 6.312640 5.297526 3.947942 2.608153 1.502388 4.570708 0.000000 4.228037 1.402488 1.253402 1.521845 2.511238 3.849460 2.547046 5.097978 0.000000 3.703995 6.722294 5.278976 4.529382 3.003243 2.564254 5.227937 1.421738 5.385517 0.000000 2.826619 7.460477 6.633381 5.064847 3.899320 2.511282 5.535616 1.422074 6.335114 2.452253 0.000000 4.865116 8.122780 6.585302 5.938768 4.414294 3.850746 6.576726 2.457072 6.773821 1.411171 2.826586 0.000000 4.234332 8.741246 7.711964 6.354502 5.065007 3.814484 6.821070 2.457235 7.548784 2.829590 1.408138 2.451201 0.000000 5.079244 9.034554 7.693591 6.725016 5.274429 4.339650 7.271469 2.837965 7.739574 2.448447 2.446072 1.414588 1.416508 0.000000 2.445084 2.693043 3.120378 1.109639 2.163288 2.646770 2.153304 4.127299 2.128474 4.947371 5.043132 6.328846 6.402241 6.952845 0.000000 3.112744 3.951671 2.468495 2.184184 1.108778 2.159387 3.506105 2.902175 2.585113 2.985974 4.233565 4.332900 5.269763 5.312010 2.644003 0.000000 3.205569 4.166997 3.099730 2.184721 1.107399 2.171647 2.717202 2.822110 2.929007 2.846322 4.167488 4.184946 5.172877 5.181820 3.073271 1.761876 0.000000 4.024320 2.543767 3.977406 2.200655 3.527266 4.206598 1.101675 5.592863 2.784256 6.299484 6.496201 7.659896 7.819615 8.332753 2.498435 4.347754 3.757161 0.000000 2.715690 3.878012 4.524781 2.178760 2.806056 2.936798 1.102739 4.181325 3.488467 5.046397 4.920795 6.319339 6.216688 6.822551 2.463861 3.865746 2.989399 1.790074 0.000000 4.020767 3.266875 3.684826 2.205442 2.842823 3.713800 1.105681 4.812177 2.851069 5.218657 5.871118 6.509582 7.040421 7.318292 3.088330 3.745532 2.540572 1.790354 1.795145 0.000000 4.060127 6.127645 4.473142 4.151678 2.636303 2.802764 4.933872 2.190247 4.751829 1.094909 3.450018 2.168159 3.924428 3.435365 4.743967 2.442160 2.289633 5.987191 4.980863 4.798272 0.000000 2.461330 7.449591 6.938369 5.090498 4.195761 2.673116 5.453985 2.164482 6.466009 3.433591 1.095120 3.921389 2.189147 3.448798 4.874453 4.651578 4.623544 6.305167 4.708637 5.949102 4.341918 0.000000 5.835212 8.619764 6.887121 6.581080 5.045288 4.736598 7.243348 3.448679 7.240808 2.175554 3.921944 1.095363 3.443833 2.179333 7.073204 4.838125 4.678247 8.329906 7.095822 7.054749 2.492726 5.016728 0.000000 4.885990 9.634079 8.719065 7.237710 6.033524 4.684751 7.633748 3.449224 8.493012 3.924989 2.174080 3.443567 1.095399 2.181098 7.190186 6.275147 6.187702 8.589242 6.932952 7.907357 5.019815 2.528134 4.348567 0.000000 6.150810 10.102470 8.689990 7.808903 6.343749 5.435377 8.338573 3.933758 8.792150 3.440592 3.438798 2.179712 2.182317 1.095793 8.046182 6.337878 6.200861 9.406146 7.879022 8.342785 4.337422 4.357989 2.509585 2.512881 0.000000 5.955028 0.995630 2.378687 3.283949 4.473513 5.757426 3.808288 7.054285 1.965875 7.332893 8.258504 8.708598 9.498927 9.700681 3.579465 4.477503 4.810749 3.466666 4.841334 4.046011 6.640688 8.308313 9.117047 10.424188 10.748480 0.000000 1.7350004 0.2965770 0.2662726 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5326 LenP2D= 18044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.00D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -650.892739341604 -650.998186934488 -0.105447592884 -651.092159623794 -0.093972689306 -650.538031380326 0.554128243468 -651.163673910556 -0.625642530230 -651.206724534008 -0.043050623452 -651.214029405155 -0.007304871148 -651.214201631196 -0.000172226041 -651.214225863018 -0.000024231821 -651.214227719570 -0.000001856552 -651.214249539736 -0.000021820166 -651.214249620526 -0.000000080790 -651.214249653796 -0.000000033270 -651.214249726260 -0.000000072464 -651.214249731687 -0.000000005428 -651.214249732059 -0.000000000372 -651.214249732092 -0.000000000032 -651.214249732072 0.000000000020 -651.214249732 18 6.489898061247e+02 -3.195942254751e+03 1.058282037276e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.46483282e-01 5.03892822e-01 2.90400812e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.013064555 -0.051273802 -0.013741666 -0.016991756 -0.023161571 -0.008755697 0.002211352 0.044179492 0.011582285 0.001190583 -0.001764699 -0.012222467 -0.001130903 0.001413930 0.008427037 0.005815585 0.031651414 0.008191672 -0.003731328 -0.004213706 0.009624141 -0.044142781 -0.007515021 -0.007337306 0.022937822 -0.023727661 -0.004661857 0.011295789 0.028050176 -0.001810352 0.022185654 -0.017665226 0.009696489 0.002737080 0.014118485 -0.003865676 0.007892877 -0.010017259 0.004749699 0.012120968 0.004824531 0.002712923 -0.001609238 -0.004887914 -0.001670909 -0.000974897 0.005264827 -0.006212186 0.000215805 0.005802270 0.000789325 -0.004917756 -0.003375462 0.001243133 0.004046385 -0.003527278 -0.002623391 0.002244600 0.005041608 0.004217288 -0.006604608 0.001830984 -0.001388803 -0.005742134 -0.004775071 -0.001716718 0.001885785 0.006231183 -0.001156922 0.004525712 -0.003797887 0.002614272 0.005984487 0.002356192 0.001535921 -0.008380527 0.008937465 0.001779765 0.051273802 0.013228159 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -651.230964529806 -651.231019017491 -0.000054487685 -651.231019366416 -0.000000348925 -651.231019385040 -0.000000018624 -651.231019449864 -0.000000064824 -651.231019458546 -0.000000008681 -651.231019458634 -0.000000000089 -651.231019458676 -0.000000000042 -651.231019458689 -0.000000000013 -651.231019459 9 6.480557390568e+02 -3.165610718552e+03 1.043742960671e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 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 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 -18.813005 -18.770503 -18.760156 -10.039653 -9.995791 -9.928514 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0.609428 0.619267 0.632019 0.653832 0.666722 0.698359 0.712902 0.751355 0.765499 0.792125 0.797184 0.823479 0.839061 0.869077 0.873297 0.899710 0.929108 0.946825 0.958005 0.969575 0.989320 1.004424 1.040795 1.069891 1.106607 1.117785 1.125696 1.132091 1.175733 1.184842 1.200131 1.261011 1.312780 1.339721 1.426306 1.478712 1.580251 1.674047 1.691576 22.293425 22.408794 22.490252 22.539239 22.576917 22.591172 22.631181 22.663508 22.681968 22.683733 22.763572 41.452020 41.527827 41.542097 29.116068 29.117188 29.117066 15.957304 15.955899 15.957081 15.953445 15.954490 15.956024 15.955505 15.955654 15.954481 15.954860 15.956860 2.507276 2.612038 2.855516 1.511498 1.473076 1.617787 1.618654 1.539774 1.598150 1.615738 1.489708 1.660585 1.361428 1.222387 1.398169 1.179677 2.105103 1.567963 1.501917 1.382951 1.195524 1.611553 1.527097 1.713119 1.519088 1.360247 1.529943 1.516621 1.491338 1.379509 1.460993 1.415714 2.400171 1.204206 1.292500 2.375914 2.353013 1.740637 2.275016 1.396270 1.704606 1.556639 1.226501 1.194770 1.729036 1.236365 1.253144 1.141895 1.241552 2.233505 1.269090 1.380430 1.339478 1.281438 1.371641 1.520102 1.290906 1.199130 1.351141 1.528355 1.234182 1.737979 1.348948 1.363210 1.396510 1.579394 1.641223 1.456856 1.578397 1.511329 1.430856 1.778534 1.477773 1.831837 2.006969 1.651459 1.609915 1.803331 1.640352 1.500639 1.928869 1.945688 2.019165 1.867735 2.091914 2.015479 2.053524 1.959607 1.791021 3.036055 1.822049 2.096031 2.403592 2.350368 2.352227 2.220206 2.433393 3.258619 2.253407 2.270327 2.212945 2.639895 2.247830 2.805544 2.612874 2.654834 2.437810 2.501051 2.647860 2.648711 2.853691 2.983521 2.874180 2.928545 2.909196 2.985642 2.919917 2.861942 3.016759 3.066821 2.793192 2.721885 2.627069 2.741530 2.592780 2.649386 2.890057 2.665993 2.687935 2.747408 2.802648 3.055033 2.950611 4.675025 5.161521 5.188192 57.410790 57.403463 57.412813 57.405865 57.409709 57.399228 57.394974 57.393742 57.381476 57.394042 57.380222 105.854575 105.842407 105.844175 6.480557390568D+02 PT1820.600S Tue Jun 6 16:06:43 2017 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 O O O C C C C C C C C C C C H H H H H H H H H H H H -0.192121 -0.393181 -0.219188 -0.140577 -0.542550 0.089138 -0.732315 0.338951 0.138964 -0.365641 -0.383571 -0.254912 -0.231776 -0.233567 0.270983 0.248158 0.259843 0.236458 0.259013 0.221771 0.258551 0.273769 0.237686 0.238468 0.239130 0.378514 0.00000 -9.92851 -9.92850 -9.92594 -9.92582 -9.92287 -9.92123 -9.91918 -9.91327 -9.89044 -1.01965 -0.95491 -0.93837 -0.79253 -0.74790 -0.70598 -0.69066 -0.65386 -0.60519 -0.58074 -0.55970 -0.53238 -0.49684 -0.47489 -0.45043 -0.42995 -0.42017 -0.41807 -0.40966 -0.39882 -0.38837 -0.38720 -0.37412 -0.35541 -0.35430 -0.34644 -0.33032 -0.32591 -0.31842 -0.31317 -0.30525 -0.30229 -0.27888 -0.24377 -0.24061 -0.23581 -0.21029 -0.10158 -0.05497 -0.05243 -0.01366 0.03477 0.08178 0.09078 0.09535 0.10678 0.11284 0.11950 0.12811 0.13685 0.14017 0.14684 0.15284 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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 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 -18.81301 -18.77050 -18.76016 -10.03965 -9.99579 -9.92851 -9.92850 -9.92594 -9.92582 -9.92287 -9.92123 -9.91918 -9.91327 -9.89044 -1.01965 -0.95491 -0.93837 -0.79253 -0.74790 -0.70598 -0.69066 -0.65386 -0.60519 -0.58074 -0.55970 -0.53238 -0.49684 -0.47489 -0.45043 -0.42995 -0.42017 -0.41807 -0.40966 -0.39882 -0.38837 -0.38720 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13254 0.85915 0.97475 0.87274 1.34013 1.06593 0.95901 0.44908 0.21929 0.35654 1.13237 0.85936 0.95435 0.89175 0.99530 1.20021 1.24822 0.21696 0.42694 0.49084 1.13254 0.85917 0.97672 0.85340 1.30209 1.04633 1.02715 0.45799 0.23416 0.35007 1.17427 0.81407 0.72350 0.59762 0.84319 0.90351 0.89399 0.03177 0.07760 0.08417 1.17422 0.81412 0.72006 0.68701 0.85682 0.90396 0.93330 0.08921 0.14122 0.23407 1.17465 0.81374 0.79084 0.36822 0.93647 0.85965 0.65416 0.03624 0.05453 0.18186 1.17424 0.81433 0.72455 0.70513 0.94454 0.92116 0.84206 0.23612 0.21699 0.13151 1.17437 0.81385 0.75315 0.47433 0.90267 0.91757 0.78285 -0.09131 -0.24834 0.23590 1.17472 0.81386 0.80911 0.26170 0.83022 0.84450 0.73359 0.09522 0.10363 0.18140 1.17440 0.81399 0.75360 0.57434 0.93943 0.92596 0.74160 0.08253 0.09524 0.23915 1.17441 0.81400 0.75608 0.55851 0.91689 0.96007 0.72444 0.03596 0.19254 0.21494 1.17441 0.81410 0.75414 0.53261 0.91239 0.94130 0.75304 -0.02335 0.14523 0.24307 1.17441 0.81414 0.75530 0.53161 0.93323 0.92240 0.75022 0.07783 0.02512 0.24424 1.17445 0.81413 0.75985 0.53089 0.94072 0.91698 0.73366 0.13245 -0.01798 0.23686 0.50254 0.21673 0.50195 0.22027 0.50755 0.25282 0.50914 0.24091 0.50891 0.24169 0.51030 0.28404 0.51758 0.23069 0.50975 0.21256 0.51533 0.25208 0.51519 0.25040 0.51521 0.25026 0.47304 0.14878 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 O O O C C C C C C C C C C C H H H H H H H H H H H H -0.229164 -0.416313 -0.239607 -0.143699 -0.553978 0.129650 -0.710617 0.284965 0.152054 -0.340241 -0.347839 -0.246954 -0.228504 -0.222024 0.280725 0.277781 0.239624 0.249955 0.249395 0.205657 0.251732 0.277690 0.232589 0.234411 0.234527 0.378184 0.00000 5.14036712e-01 6.08165410e-01 3.49220910e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3066 1.5458 0.8876 2.2101 -63.2594 -86.8931 -84.6532 2.0172 -0.2390 1.6762 15.0092 -8.6245 -6.3846 2.0172 -0.2390 1.6762 -4.0758 16.0489 -1.6940 31.5477 10.9935 -9.5792 -13.1345 -1.9952 7.3689 -4.8939 -3355.6867 -681.5599 -252.9396 -141.6856 84.6723 -3.7501 57.7579 -15.3250 55.0381 -803.6678 -788.1639 -162.5326 30.7241 -23.4995 -13.2235 0 -651.2310195 6.956E-9 1.693E-5 11.158951,-6.4121321,-4.7468189,1.4997554,-0.1776662,1.2462033 C01 [X(C11H12O3)] 0.5140367 0.6081654 0.3492209 @ 0.000003648 0.000021351 0.000017072 -0.000001228 0.000022409 -0.000012357 -0.000008680 -0.000033899 0.000011705 0.000038769 -0.000014888 0.000015410 0.000008303 -0.000036868 0.000043156 -0.000050284 -0.000027786 -0.000024404 0.000010247 -0.000001588 -0.000011275 0.000046161 0.000028950 0.000002560 -0.000026351 0.000040400 -0.000017480 -0.000018345 -0.000032346 0.000008811 -0.000026537 0.000000221 -0.000003068 0.000012919 0.000001712 -0.000005190 0.000006756 -0.000005114 0.000006460 -0.000000455 0.000005356 -0.000004035 0.000003123 0.000009158 0.000004154 0.000016830 0.000004172 -0.000023817 -0.000008657 0.000011164 -0.000012242 -0.000002074 0.000003228 0.000003506 0.000006621 0.000002303 0.000009273 -0.000001464 0.000004112 0.000003146 -0.000000957 0.000008507 -0.000010844 0.000005035 -0.000002901 0.000005261 -0.000002128 0.000000819 -0.000001695 0.000000397 -0.000003351 -0.000001412 0.000003434 -0.000003808 0.000000365 -0.000015086 -0.000001312 -0.000003060 180.11589999999995 AuxInfo=1/0/N:7,14,12,13,10,11,5,4,8,6,9,1,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.1,14.1/rA:26O1OO1CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s2s3s4;s8;s8;s10;s11;s12s13;s4;s5;s5;s7;s7;s7;s10;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000074492 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:7,14,12,13,10,11,5,4,8,6,9,1,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.1,14.1/rA:26O1OO1CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s2s3s4;s8;s8;s10;s11;s12s13;s4;s5;s5;s7;s7;s7;s10;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16790.inp" -scrdir="/scratch/" chk=000074492-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000074492 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 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 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| 0.000116 0.000043 0.048934 0.016320 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.501911e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 822.5809886341 164 384 164 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 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 0 180.11589999999995 AuxInfo=1/0/N:7,14,12,13,10,11,5,4,8,6,9,1,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.1,14.1/rA:26O1OO1CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s2s3s4;s8;s8;s10;s11;s12s13;s4;s5;s5;s7;s7;s7;s10;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.060983 0.000000 4.932382 2.315115 0.000000 2.802466 2.420882 2.487498 0.000000 2.438415 3.763970 2.845092 1.540967 0.000000 1.268212 4.950394 4.298013 2.558275 1.531187 0.000000 3.279330 2.878648 3.616831 1.552326 2.571934 3.254082 0.000000 2.408728 6.312640 5.297526 3.947943 2.608153 1.502388 4.570708 0.000000 4.228037 1.402489 1.253402 1.521845 2.511238 3.849460 2.547046 5.097978 0.000000 3.703996 6.722294 5.278976 4.529383 3.003244 2.564255 5.227936 1.421738 5.385517 0.000000 2.826619 7.460477 6.633381 5.064847 3.899320 2.511282 5.535616 1.422074 6.335114 2.452254 0.000000 4.865116 8.122779 6.585303 5.938769 4.414294 3.850746 6.576725 2.457072 6.773821 1.411171 2.826586 0.000000 4.234333 8.741246 7.711964 6.354502 5.065007 3.814485 6.821070 2.457236 7.548784 2.829591 1.408139 2.451201 0.000000 5.079244 9.034553 7.693591 6.725016 5.274428 4.339649 7.271468 2.837964 7.739573 2.448446 2.446072 1.414587 1.416507 0.000000 2.445084 2.693042 3.120378 1.109639 2.163288 2.646770 2.153304 4.127299 2.128474 4.947371 5.043132 6.328846 6.402241 6.952845 0.000000 3.112744 3.951670 2.468495 2.184184 1.108777 2.159387 3.506104 2.902175 2.585112 2.985974 4.233566 4.332901 5.269763 5.312010 2.644002 0.000000 3.205569 4.166997 3.099730 2.184721 1.107399 2.171648 2.717202 2.822110 2.929007 2.846322 4.167488 4.184946 5.172877 5.181820 3.073271 1.761876 0.000000 4.024320 2.543767 3.977406 2.200655 3.527266 4.206599 1.101675 5.592863 2.784257 6.299484 6.496201 7.659896 7.819615 8.332752 2.498435 4.347753 3.757161 0.000000 2.715690 3.878012 4.524781 2.178759 2.806056 2.936798 1.102739 4.181325 3.488467 5.046397 4.920795 6.319339 6.216689 6.822551 2.463861 3.865745 2.989399 1.790074 0.000000 4.020767 3.266875 3.684826 2.205442 2.842823 3.713801 1.105681 4.812177 2.851069 5.218656 5.871118 6.509581 7.040421 7.318291 3.088330 3.745531 2.540572 1.790354 1.795145 0.000000 4.060127 6.127645 4.473143 4.151679 2.636303 2.802764 4.933872 2.190247 4.751829 1.094909 3.450018 2.168159 3.924428 3.435365 4.743967 2.442161 2.289633 5.987192 4.980863 4.798272 0.000000 2.461329 7.449590 6.938368 5.090498 4.195761 2.673115 5.453985 2.164482 6.466009 3.433591 1.095120 3.921389 2.189148 3.448798 4.874453 4.651578 4.623544 6.305166 4.708637 5.949102 4.341918 0.000000 5.835212 8.619763 6.887121 6.581080 5.045288 4.736597 7.243347 3.448678 7.240807 2.175553 3.921944 1.095363 3.443833 2.179333 7.073204 4.838125 4.678246 8.329906 7.095821 7.054749 2.492725 5.016728 0.000000 4.885990 9.634079 8.719065 7.237711 6.033524 4.684751 7.633748 3.449224 8.493012 3.924989 2.174081 3.443567 1.095399 2.181098 7.190186 6.275148 6.187702 8.589243 6.932953 7.907358 5.019815 2.528135 4.348567 0.000000 6.150810 10.102470 8.689991 7.808903 6.343750 5.435377 8.338573 3.933758 8.792150 3.440592 3.438799 2.179712 2.182317 1.095794 8.046182 6.337879 6.200862 9.406147 7.879022 8.342785 4.337422 4.357990 2.509586 2.512881 0.000000 5.955028 0.995630 2.378688 3.283949 4.473513 5.757426 3.808289 7.054285 1.965875 7.332893 8.258504 8.708598 9.498927 9.700681 3.579465 4.477503 4.810749 3.466666 4.841334 4.046012 6.640689 8.308313 9.117047 10.424188 10.748481 0.000000 C11H12O3 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 0 180.11589999999995 AuxInfo=1/0/N:7,14,12,13,10,11,5,4,8,6,9,1,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.1,14.1/rA:26O1OO1CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s2s3s4;s8;s8;s10;s11;s12s13;s4;s5;s5;s7;s7;s7;s10;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7350002 0.2965771 0.2662726 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= 5886 NPrTT= 30220 LenC2= 5326 LenP2D= 18044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.00D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -650.921052693525 -651.017906172341 -0.096853478816 -651.097272557311 -0.079366384970 -650.575948645876 0.521323911434 -651.187940284721 -0.611991638845 -651.221224733217 -0.033284448496 -651.230686884527 -0.009462151310 -651.230977045338 -0.000290160810 -651.231008378069 -0.000031332731 -651.231013996467 -0.000005618399 -651.230983357341 0.000030639126 -651.230983317435 0.000000039907 -651.230983437852 -0.000000120417 -651.230983458817 -0.000000020965 -651.230983467499 -0.000000008682 -651.230983468264 -0.000000000765 -651.230983468294 -0.000000000030 -651.230983468290 0.000000000004 -651.230983468 18 6.480559481805e+02 -3.165611152173e+03 1.043743231890e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790958. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.11D-15 1.23D-09 XBig12= 3.07D+02 1.07D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.11D-15 1.23D-09 XBig12= 9.66D+01 2.39D+00. 78 vectors produced by pass 2 Test12= 7.11D-15 1.23D-09 XBig12= 4.18D-01 8.36D-02. 78 vectors produced by pass 3 Test12= 7.11D-15 1.23D-09 XBig12= 1.27D-04 9.92D-04. 52 vectors produced by pass 4 Test12= 7.11D-15 1.23D-09 XBig12= 4.26D-08 1.84D-05. 6 vectors produced by pass 5 Test12= 7.11D-15 1.23D-09 XBig12= 5.38D-12 2.11D-07. 2 vectors produced by pass 6 Test12= 7.11D-15 1.23D-09 XBig12= 8.14D-16 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 372 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.832 7.927 126.893 2.417 8.003 70.233 290.229 31.928 287.917 8.140 31.965 113.734 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1080.200S Tue Jun 6 16:11:34 2017 -18.81300 -18.77050 -18.76015 -10.03965 -9.99578 -9.92851 -9.92849 -9.92593 -9.92582 -9.92286 -9.92123 -9.91917 -9.91327 -9.89044 -1.01965 -0.95490 -0.93837 -0.79253 -0.74790 -0.70597 -0.69066 -0.65386 -0.60519 -0.58073 -0.55970 -0.53237 -0.49684 -0.47489 -0.45042 -0.42995 -0.42016 -0.41807 -0.40966 -0.39882 -0.38837 -0.38720 -0.37412 -0.35541 -0.35430 -0.34644 -0.33031 -0.32590 -0.31842 -0.31317 -0.30525 -0.30229 -0.27888 -0.24377 -0.24061 -0.23581 -0.21028 -0.10158 -0.05497 -0.05243 -0.01366 0.03477 0.08179 0.09079 0.09535 0.10678 0.11284 0.11951 0.12811 0.13685 0.14017 0.14684 0.15285 0.16510 0.17711 0.17941 0.19078 0.19768 0.20660 0.21078 0.23129 0.23544 0.24210 0.25777 0.26608 0.27178 0.27880 0.28278 0.29322 0.30462 0.31755 0.33022 0.33386 0.33489 0.35445 0.35649 0.36512 0.37350 0.37485 0.38612 0.39338 0.40075 0.40622 0.41498 0.42880 0.43813 0.44701 0.46773 0.47169 0.48633 0.50273 0.50352 0.51770 0.54904 0.55962 0.58849 0.60201 0.60943 0.61927 0.63202 0.65380 0.66672 0.69838 0.71291 0.75136 0.76551 0.79213 0.79719 0.82349 0.83907 0.86908 0.87330 0.89971 0.92912 0.94683 0.95802 0.96958 0.98933 1.00443 1.04080 1.06990 1.10661 1.11780 1.12573 1.13210 1.17574 1.18487 1.20014 1.26103 1.31278 1.33973 1.42630 1.47871 1.58025 1.67405 1.69158 22.29343 22.40880 22.49026 22.53924 22.57692 22.59118 22.63118 22.66351 22.68197 22.68374 22.76358 41.45202 41.52782 41.54210 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 O O O C C C C C C C C C C C H H H H H H H H H H H H -0.229177 -0.416331 -0.239617 -0.143650 -0.554148 0.129725 -0.710447 0.285258 0.152048 -0.340365 -0.348048 -0.246957 -0.228524 -0.222018 0.280711 0.277806 0.239647 0.249905 0.249368 0.205598 0.251769 0.277746 0.232580 0.234417 0.234521 0.378184 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 C C C C C C C C C C C -0.229177 -0.038147 -0.239617 0.137060 -0.036696 0.129725 -0.005576 0.285258 0.152048 -0.088596 -0.070302 -0.014377 0.005893 0.012503 0.00000 5.29062275e-01 5.09712404e-01 4.65145835e-01 1.77831822e+02 7.92705170e+00 1.26893367e+02 2.41743110e+00 8.00317976e+00 7.02325440e+01 -9.1348 -7.1677 -3.7493 -0.0009 -0.0006 -0.0005 27.4872 33.4926 48.6316 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 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 27.3868 33.4634 48.6098 77.8439 92.9419 155.0354 199.3126 205.6151 216.5367 293.3660 321.6476 356.2639 400.1769 413.4389 436.5089 520.3149 543.5314 571.8734 604.3897 613.1456 646.5374 694.3072 696.9964 758.3202 767.3946 835.3352 859.9925 887.8018 923.3469 951.2182 989.6329 992.8360 997.6046 1011.3377 1027.1564 1034.4576 1066.3085 1077.6117 1086.5020 1151.5984 1173.7283 1189.7026 1211.1861 1225.2702 1246.9374 1288.1181 1305.4869 1319.3549 1356.3561 1387.7296 1388.0476 1435.6224 1437.3735 1476.5628 1480.4875 1482.4298 1568.0301 1597.4993 1612.2263 1647.2531 2980.9219 2988.4794 2995.8193 3035.1911 3092.5857 3115.4978 3129.7588 3139.7822 3150.6707 3160.1287 3170.3097 3515.0185 8.8869 4.3247 4.3769 3.7734 4.9127 4.6606 2.0854 2.2799 2.3595 3.6103 4.9937 2.3251 2.8242 3.4244 6.0863 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