Gaussian 09 GINC-KIMIK2124 CBGUSER 000092445 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 174.08989999999994 0 1 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,5,1,2,3,4/E:(1,2,3,4)(5,6)(7,8)(10,11,12,13)/rA:32OOOONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s2s6;s3s4s7;s1;s2;s3;s4;s6;s6;s7;s7;s5;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30488.inp" -scrdir="/scratch/" chk=000092445.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000092445 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 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R29 R30 R31 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 8 10 8 11 9 12 9 13 6 7 18 8 14 15 9 16 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.435 1.4211 1.4328 1.4215 1.4351 1.4211 1.4329 1.4216 1.4599 1.4554 1.0192 1.5338 1.0974 1.0967 1.5338 1.0977 1.0966 1.0974 1.0975 1.0938 1.0935 1.0931 1.0943 1.0936 1.0935 1.0938 1.0936 1.0931 1.0935 1.0943 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 A53 A54 A55 8 8 9 9 6 6 7 5 5 5 8 8 14 5 5 5 9 9 16 1 1 1 2 2 6 3 3 3 4 4 7 1 1 1 21 21 22 2 2 2 24 24 25 3 3 3 27 27 28 4 4 4 30 30 31 1 2 3 4 5 5 5 6 6 6 6 6 6 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 10 11 12 13 7 18 18 8 14 15 14 15 15 9 16 17 16 17 17 2 6 19 6 19 19 4 7 20 7 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 114.8449 112.4463 114.8507 112.4516 110.8296 109.9279 109.8649 110.7042 110.3684 110.7737 108.51 110.148 106.2166 110.6958 110.6754 110.6231 108.6653 109.9572 106.1058 113.5508 111.331 106.6357 108.902 107.7652 108.4624 113.5385 111.3342 106.6413 108.8983 107.6916 108.5459 107.877 111.7666 110.9471 108.2193 107.6424 110.2311 110.5776 108.1476 111.2002 108.4499 110.1438 108.2275 107.8941 111.809 110.8276 108.2375 107.6507 110.2665 111.1921 110.5744 108.1515 110.1493 108.2248 108.455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 8 8 8 11 11 11 8 8 8 12 12 12 9 9 9 13 13 13 9 9 9 7 7 7 18 18 18 6 6 6 18 18 18 5 5 5 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 10 10 10 8 8 8 11 11 11 9 9 9 12 12 12 9 9 9 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 2 6 19 21 22 23 1 6 19 24 25 26 4 7 20 27 28 29 3 7 20 30 31 32 8 14 15 8 14 15 9 16 17 9 16 17 1 2 19 1 2 19 1 2 19 3 4 20 3 4 20 3 4 20 -60.8753 62.4631 -179.4049 168.7719 49.9212 -73.5529 -57.4434 177.899 60.4342 -57.7103 -176.3169 64.985 -60.8806 62.4462 -179.316 168.3837 49.4749 -73.9882 -57.4469 177.9029 60.3817 64.9945 -57.6998 -176.3131 -178.5537 61.2909 -56.0604 -56.9087 -177.0641 65.5846 -178.5565 60.8973 -56.4145 59.7616 -60.7847 -178.0964 55.9551 -178.0926 -61.0708 177.2148 -56.8329 60.1889 -66.9022 59.0501 176.0719 55.9691 -178.0947 -61.1164 177.7047 -56.3591 60.6192 -66.5617 59.3744 176.3527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 192 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 32 32 32 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= 6786 NPrTT= 33741 LenC2= 6110 LenP2D= 19996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.63D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00373 0.00434 0.00776 0.01145 0.01256 0.01272 0.01294 0.01400 0.01407 0.01421 0.02039 0.02156 0.04382 0.04555 0.05314 0.05556 0.05625 0.05682 0.06087 0.06547 0.08862 0.09153 0.09403 0.09468 0.10068 0.10098 0.10145 0.10206 0.10657 0.10662 0.10710 0.10901 0.12082 0.12690 0.12885 0.15101 0.15662 0.15997 0.16000 0.16000 0.16002 0.16014 0.16018 0.16024 0.16051 0.16220 0.16632 0.19061 0.19976 0.20382 0.20834 0.21908 0.22113 0.22848 0.24745 0.25295 0.25514 0.27574 0.29151 0.30226 0.32393 0.33954 0.33984 0.34002 0.34039 0.34075 0.34315 0.34330 0.34359 0.34389 0.34394 0.34406 0.34410 0.34421 0.34433 0.34472 0.34477 0.34795 0.35251 0.37093 0.38987 0.40077 0.40703 0.41580 0.42231 0.42279 0.42362 0.43044 0.44636 RFO step: Lambda=-4.64511947D-07. 1 2 3 0.00263369 0.00000399 0.00000000 0.00000182 0.00000020 0.00000020 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 R29 R30 R31 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 A51 A52 A53 A54 A55 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 2.78212 2.78568 2.73855 2.77971 2.74516 2.78663 2.75927 2.77682 2.77603 2.77771 1.94263 2.89807 2.09066 2.11395 2.90969 2.11159 2.09303 2.09445 2.10101 2.08069 2.08928 2.09436 2.09595 2.08022 2.09014 2.08082 2.09111 2.08945 2.08976 2.09764 2.08065 1.99820 1.97532 2.00116 1.97250 2.00547 1.96576 1.99560 1.90791 1.91457 1.98768 1.88595 1.90491 1.85992 1.94863 1.97841 1.91567 1.86364 1.89557 1.85784 1.95799 1.97136 1.78394 1.86220 1.95210 1.93833 1.96400 2.01414 1.78561 1.82662 1.92501 1.95136 1.83753 1.93740 1.95013 1.92303 1.90686 1.90784 1.93348 1.84792 1.94092 1.91383 1.90439 1.92280 1.83635 1.93744 1.92004 1.91862 1.91918 1.93015 1.93979 1.93629 1.84826 1.90412 1.92245 1.91242 -1.02303 1.08249 -3.11678 2.93472 0.85411 -1.28049 -1.18335 2.93229 0.80947 -1.09420 3.11531 1.02684 -1.20742 0.88726 3.01017 3.01828 0.94361 -1.19852 -1.13731 2.94585 0.84441 1.01686 -1.10500 3.10449 -3.07731 1.14087 -0.94171 -0.75074 -2.81574 1.38487 2.94234 0.83672 -1.23791 0.62972 -1.47590 2.73265 1.00455 -3.11934 -0.98783 3.08734 -1.03656 1.09496 -1.17988 0.97941 3.11092 0.78138 2.94974 -1.24964 2.95278 -1.16204 0.92176 -1.33327 0.83509 2.91889 -0.00003 0.00012 0.00022 0.00012 0.00021 0.00010 -0.00007 0.00015 0.00000 -0.00002 -0.00003 -0.00004 -0.00001 -0.00005 -0.00007 -0.00004 -0.00001 -0.00003 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00004 -0.00003 -0.00003 -0.00003 0.00005 -0.00005 -0.00004 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00005 0.00000 0.00001 0.00004 0.00000 -0.00001 -0.00002 -0.00004 -0.00001 0.00003 0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00006 -0.00004 0.00006 0.00002 -0.00003 -0.00003 -0.00002 0.00002 0.00004 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00005 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00018 -0.00003 0.00042 0.00001 0.00033 -0.00015 -0.00012 0.00005 0.00006 0.00016 0.00002 -0.00008 -0.00007 -0.00009 -0.00018 -0.00013 -0.00001 -0.00002 0.00002 -0.00003 0.00005 0.00002 0.00007 -0.00003 0.00004 -0.00001 0.00007 0.00004 0.00001 0.00005 -0.00005 0.00021 -0.00009 0.00006 0.00009 0.00011 0.00004 -0.00023 -0.00015 -0.00013 0.00000 0.00001 0.00007 0.00021 -0.00008 0.00017 -0.00026 -0.00004 0.00004 0.00019 -0.00017 0.00026 -0.00008 -0.00011 0.00007 0.00004 -0.00020 0.00018 -0.00032 0.00003 0.00024 0.00008 -0.00008 -0.00003 0.00005 0.00009 0.00010 -0.00012 0.00006 -0.00005 0.00002 0.00008 -0.00024 0.00014 0.00001 0.00010 0.00001 -0.00018 0.00024 -0.00016 -0.00013 0.00000 -0.00007 -0.00016 0.00023 0.00013 -0.00026 -0.00034 -0.00021 0.00030 0.00026 0.00040 -0.00022 -0.00037 -0.00038 0.00112 0.00102 0.00088 -0.00145 -0.00143 -0.00146 -0.00174 -0.00158 -0.00145 0.00018 0.00005 -0.00018 0.00072 0.00101 0.00089 -0.00104 -0.00089 -0.00106 -0.00121 -0.00106 -0.00123 0.00099 0.00098 0.00082 0.00104 0.00103 0.00087 0.00088 0.00076 0.00079 0.00064 0.00052 0.00056 0.00093 0.00081 0.00084 0.00053 0.00042 0.00077 0.00066 0.00055 0.00090 0.00088 0.00077 0.00112 -0.00014 0.00022 0.00041 0.00025 0.00053 0.00027 -0.00029 0.00032 -0.00006 -0.00004 -0.00006 -0.00007 0.00000 -0.00003 -0.00018 -0.00004 0.00002 -0.00006 0.00003 -0.00005 -0.00007 -0.00005 -0.00006 -0.00002 -0.00002 0.00000 0.00003 -0.00010 -0.00007 -0.00006 -0.00005 0.00000 -0.00017 -0.00028 -0.00005 0.00023 0.00033 0.00028 0.00007 0.00019 -0.00007 -0.00011 -0.00002 -0.00007 -0.00006 -0.00024 0.00028 -0.00012 0.00008 0.00007 0.00004 0.00004 0.00013 -0.00003 -0.00021 0.00003 -0.00026 -0.00034 0.00012 0.00020 0.00022 0.00007 -0.00008 -0.00016 -0.00010 0.00016 0.00006 0.00013 -0.00008 -0.00001 -0.00006 0.00004 0.00006 0.00005 0.00020 -0.00006 -0.00033 -0.00019 0.00037 0.00003 -0.00011 -0.00018 -0.00008 0.00013 0.00015 0.00009 -0.00088 -0.00087 -0.00073 0.00043 0.00038 0.00040 -0.00096 -0.00101 -0.00090 0.00060 0.00060 0.00058 0.00131 0.00111 0.00109 -0.00104 -0.00089 -0.00065 -0.00083 -0.00038 -0.00069 0.00041 0.00045 0.00049 -0.00068 -0.00070 -0.00070 0.00033 0.00030 0.00031 -0.00310 -0.00272 -0.00285 -0.00414 -0.00376 -0.00389 -0.00167 -0.00162 -0.00187 -0.00146 -0.00141 -0.00167 -0.00162 -0.00157 -0.00183 0.00010 -0.00030 0.00013 -0.00032 -0.00072 -0.00029 -0.00026 -0.00066 -0.00024 -0.00032 0.00020 0.00083 0.00026 0.00086 0.00012 -0.00042 0.00037 0.00001 0.00012 -0.00005 -0.00016 -0.00007 -0.00012 -0.00036 -0.00018 0.00000 -0.00007 0.00005 -0.00008 -0.00002 -0.00003 0.00001 -0.00005 0.00002 0.00000 0.00010 -0.00006 -0.00006 -0.00001 -0.00010 0.00021 -0.00026 -0.00021 0.00004 0.00035 0.00038 0.00006 -0.00007 0.00006 -0.00006 -0.00010 0.00005 0.00013 -0.00014 -0.00007 0.00002 -0.00016 0.00013 0.00025 -0.00013 0.00030 0.00005 -0.00015 -0.00014 0.00007 -0.00046 -0.00016 -0.00020 0.00023 0.00047 0.00015 -0.00016 -0.00019 -0.00005 0.00025 0.00016 0.00001 -0.00002 -0.00006 -0.00004 0.00012 -0.00017 0.00019 0.00021 0.00004 -0.00032 -0.00038 0.00061 -0.00013 -0.00024 -0.00018 -0.00015 -0.00003 0.00039 0.00022 -0.00114 -0.00120 -0.00094 0.00073 0.00063 0.00080 -0.00118 -0.00138 -0.00128 0.00172 0.00163 0.00146 -0.00015 -0.00032 -0.00036 -0.00278 -0.00247 -0.00211 -0.00065 -0.00032 -0.00087 0.00114 0.00146 0.00138 -0.00172 -0.00158 -0.00175 -0.00089 -0.00076 -0.00093 -0.00210 -0.00174 -0.00203 -0.00310 -0.00273 -0.00302 -0.00079 -0.00086 -0.00108 -0.00082 -0.00089 -0.00111 -0.00069 -0.00076 -0.00098 0.00063 0.00012 0.00090 0.00034 -0.00017 0.00061 0.00062 0.00011 0.00088 2.78179 2.78588 2.73939 2.77998 2.74601 2.78676 2.75886 2.77718 2.77604 2.77783 1.94258 2.89792 2.09059 2.11383 2.90933 2.11141 2.09303 2.09438 2.10106 2.08061 2.08925 2.09433 2.09595 2.08017 2.09016 2.08081 2.09120 2.08940 2.08970 2.09763 2.08055 1.99841 1.97506 2.00095 1.97254 2.00582 1.96614 1.99566 1.90784 1.91463 1.98762 1.88585 1.90496 1.86006 1.94849 1.97834 1.91569 1.86348 1.89570 1.85809 1.95786 1.97167 1.78399 1.86205 1.95196 1.93840 1.96354 2.01398 1.78541 1.82685 1.92548 1.95151 1.83737 1.93720 1.95008 1.92328 1.90701 1.90785 1.93346 1.84786 1.94088 1.91394 1.90422 1.92299 1.83656 1.93748 1.91972 1.91824 1.91979 1.93002 1.93955 1.93611 1.84810 1.90409 1.92283 1.91265 -1.02417 1.08129 -3.11773 2.93545 0.85474 -1.27969 -1.18453 2.93092 0.80819 -1.09248 3.11694 1.02830 -1.20757 0.88695 3.00981 3.01550 0.94114 -1.20062 -1.13796 2.94552 0.84354 1.01799 -1.10354 3.10586 -3.07903 1.13928 -0.94346 -0.75163 -2.81650 1.38394 2.94023 0.83498 -1.23994 0.62662 -1.47863 2.72963 1.00376 -3.12020 -0.98891 3.08652 -1.03745 1.09385 -1.18057 0.97864 3.10994 0.78202 2.94987 -1.24875 2.95313 -1.16221 0.92236 -1.33265 0.83520 2.91977 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000216 0.000040 0.008990 0.002634 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.526470e-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 R29 R30 R31 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 8 10 8 11 9 12 9 13 6 7 18 8 14 15 9 16 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.4722 1.4741 1.4492 1.471 1.4527 1.4746 1.4601 1.4694 1.469 1.4699 1.028 1.5336 1.1063 1.1187 1.5397 1.1174 1.1076 1.1083 1.1118 1.1011 1.1056 1.1083 1.1091 1.1008 1.1061 1.1011 1.1066 1.1057 1.1059 1.11 1.101 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A51 A52 A53 A54 A55 8 8 9 9 6 6 7 5 5 5 8 8 14 5 5 5 9 9 16 1 1 1 2 2 6 3 3 3 4 4 7 1 1 1 21 21 22 2 2 2 24 24 25 3 3 3 27 27 28 4 4 4 30 30 31 1 2 3 4 5 5 5 6 6 6 6 6 6 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 10 11 12 13 7 18 18 8 14 15 14 15 15 9 16 17 16 17 17 2 6 19 6 19 19 4 7 20 7 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 114.4882 113.1776 114.6581 113.0159 114.9052 112.6298 114.3397 109.3153 109.6968 113.8856 108.057 109.1433 106.5657 111.6485 113.3544 109.76 106.779 108.6082 106.4463 112.1844 112.9508 102.2124 106.6959 111.8471 111.0582 112.5289 115.4019 102.3082 104.6577 110.2952 111.8049 105.2829 111.0048 111.7341 110.1813 109.2548 109.3112 110.7802 105.878 111.2065 109.6541 109.1133 110.1684 105.215 111.0072 110.0102 109.9286 109.9609 110.5893 111.142 110.9411 105.8974 109.0978 110.148 109.5737 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 10 10 10 8 8 8 11 11 11 8 8 8 12 12 12 9 9 9 13 13 13 9 9 9 7 7 7 18 18 18 6 6 6 18 18 18 5 5 5 14 14 14 15 15 15 5 5 5 16 16 16 17 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 10 10 10 8 8 8 11 11 11 9 9 9 12 12 12 9 9 9 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 2 6 19 21 22 23 1 6 19 24 25 26 4 7 20 27 28 29 3 7 20 30 31 32 8 14 15 8 14 15 9 16 17 9 16 17 1 2 19 1 2 19 1 2 19 3 4 20 3 4 20 3 4 -58.6154 62.0224 -178.5785 168.147 48.937 -73.3667 -67.8009 168.0079 46.3795 -62.6928 178.4943 58.8338 -69.1802 50.8364 172.4701 172.9345 54.0648 -68.6701 -65.1631 168.7846 48.3812 58.2616 -63.3119 177.874 -176.3171 65.3668 -53.956 -43.0141 -161.3302 79.347 168.5836 47.9406 -70.9273 36.0801 -84.5629 156.5692 57.5567 -178.7253 -56.5983 176.8916 -59.3903 62.7366 -67.6022 56.1159 178.2428 44.7699 169.0079 -71.5993 169.182 -66.58 52.8128 -76.3908 47.8472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.08989999999994 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,5,1,2,3,4/E:(1,2,3,4)(5,6)(7,8)(10,11,12,13)/rA:32OOOONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s2s6;s3s4s7;s1;s2;s3;s4;s6;s6;s7;s7;s5;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.399024 0.000000 5.419248 6.411147 0.000000 6.409664 7.228578 2.398955 0.000000 2.867477 3.704445 2.865239 3.700260 0.000000 2.452151 2.414380 4.215594 4.814403 1.459858 0.000000 4.213434 4.814395 2.452251 2.414364 1.455420 2.400101 0.000000 1.435029 1.432802 5.130560 6.133515 2.463108 1.533779 3.762915 0.000000 5.129487 6.134162 1.435095 1.432854 2.459375 3.764001 1.533777 4.921634 0.000000 1.421090 2.919482 6.103712 6.615059 3.460484 2.951087 4.520731 2.406758 5.495520 0.000000 2.844931 1.421516 7.433093 8.475881 4.832038 3.708768 6.077373 2.372544 7.291046 3.444190 0.000000 6.103098 6.615930 1.421052 2.919477 3.458115 4.521972 2.951123 5.495874 2.406860 6.893788 7.668825 0.000000 7.432417 8.476437 2.844958 1.421590 4.828401 6.078092 3.708876 7.291146 2.372722 7.668669 9.659547 3.444273 0.000000 3.380622 2.623400 4.396184 4.976123 2.109669 1.097410 2.670366 2.150700 4.080144 3.951143 3.951161 4.349081 6.289792 0.000000 2.772927 2.665692 4.833259 4.935223 2.114151 1.096700 2.635148 2.171178 4.075476 2.709089 4.011809 5.225451 6.252899 1.754787 0.000000 4.399148 4.977082 3.382454 2.622171 2.109808 2.670733 1.097683 4.081495 2.152909 4.353212 6.291043 3.949830 3.951405 3.055749 2.432181 0.000000 4.830001 4.934868 2.767491 2.665270 2.108354 2.634210 1.096626 4.072859 2.168695 5.224835 6.251353 2.702757 4.010519 2.430972 2.937144 1.753672 0.000000 2.495378 3.970575 3.161949 3.960951 1.019244 2.045567 2.040896 2.644925 2.661899 2.948888 4.951955 4.074299 4.937449 2.956056 2.445561 2.409509 2.954038 0.000000 2.040937 2.053500 4.936197 6.323673 2.705715 2.150112 4.060059 1.097449 5.040915 3.314460 2.607942 5.175030 7.393369 2.461930 3.063590 4.625137 4.271178 2.990670 0.000000 4.937470 6.326476 2.041071 2.052611 2.704488 4.063416 2.151195 5.043237 1.097453 5.176931 7.395409 3.314569 2.606583 4.625955 4.277627 2.468547 3.062731 2.472954 5.238368 0.000000 2.042079 3.828087 6.695732 7.255471 4.273358 3.973995 5.333121 3.317703 6.117087 1.093760 4.053599 7.616396 8.186016 5.000608 3.765749 5.153813 6.135964 3.579109 4.074960 5.629908 0.000000 2.089883 2.562930 6.898781 7.287694 4.110709 3.238981 5.096714 2.631871 6.248649 1.093460 3.021809 7.553794 8.436828 4.064409 2.820354 4.843278 5.648714 3.799232 3.631618 6.041452 1.771955 0.000000 2.079664 3.474642 5.566094 5.759672 3.026894 2.741147 3.814838 2.795796 4.758051 1.093082 4.294886 6.420878 6.818380 3.783542 2.272258 3.472636 4.602165 2.464771 3.737712 4.403179 1.765172 1.793636 0.000000 3.172670 2.076495 7.312112 8.630634 4.971993 4.025614 6.284089 2.625149 7.383506 4.108384 1.094345 7.465812 9.748476 4.167890 4.576589 6.673102 6.411866 5.143221 2.380467 7.531406 4.658551 3.908196 4.946925 0.000000 3.858536 2.045717 8.346773 9.271634 5.712513 4.458439 6.857744 3.303399 8.158897 4.243849 1.093567 8.488527 10.511296 4.539890 4.627888 7.001297 6.929587 5.902486 3.574374 8.318626 4.847051 3.594745 5.062338 1.775093 0.000000 2.573231 2.083460 7.711540 8.725376 5.075602 4.093373 6.371848 2.690714 7.501451 2.957214 1.093532 8.130321 9.853042 4.580090 4.275836 6.502660 6.715687 4.973546 3.062610 7.445416 3.315917 2.551664 3.961921 1.793778 1.771949 0.000000 6.700854 7.262368 2.042295 3.825316 4.275485 5.339259 3.975652 6.123524 3.317430 7.621221 8.192743 1.093803 4.049203 5.153604 6.140826 5.000906 3.760734 4.820370 5.634975 4.074807 8.285630 8.318321 7.238024 7.856095 9.034176 8.662661 0.000000 6.893409 7.282006 2.090463 2.561040 4.102808 5.091055 3.233480 6.243168 2.629724 7.548564 8.431112 1.093592 3.023811 4.832900 5.641323 4.055610 2.808345 4.745847 6.034502 3.630256 8.308843 8.159271 6.965531 8.305198 9.192987 8.920357 1.772301 0.000000 5.562316 5.759009 2.078222 3.479048 3.024343 3.815848 2.744069 4.755867 2.797754 6.419202 6.815794 1.093143 4.298145 3.469015 4.603235 3.785111 2.270786 3.829847 4.397152 3.738729 7.231776 6.969820 6.044295 6.600494 7.577604 7.372494 1.765350 1.794181 0.000000 7.711215 8.726168 2.573216 2.083384 5.072259 6.372887 4.093386 7.501882 2.690835 8.130484 9.853269 2.957225 1.093479 6.500372 6.717295 4.580064 4.272834 5.256608 7.443700 3.061388 8.656439 8.925954 7.375678 9.821799 10.728286 10.100304 3.310532 2.556184 3.964086 0.000000 7.311841 8.631518 3.172606 2.076478 4.968714 6.285262 4.025664 7.383998 2.625190 7.466075 9.748761 4.108353 1.094291 6.672223 6.415017 4.170360 4.575390 4.850147 7.529771 2.378863 7.849308 8.310710 6.604625 9.863617 10.648877 9.821854 4.654734 3.910262 4.948870 1.793750 0.000000 8.345706 9.271728 3.858512 2.045795 5.708563 6.857844 4.458501 8.158523 3.303538 8.487937 10.510918 4.243899 1.093520 7.000305 6.929907 4.538723 4.627607 5.861016 8.316184 3.572991 9.027114 9.198719 7.579091 10.648245 11.315601 10.727722 4.841934 3.596443 5.066675 1.771837 1.775068 0.000000 1.8324843 0.2745551 0.2588105 -9.99001 -9.98933 -9.93381 -9.93016 -9.92866 -9.92104 -9.91595 -9.91507 -0.98728 -0.98086 -0.92948 -0.92141 -0.83715 -0.70358 -0.67527 -0.63297 -0.62428 -0.61819 -0.58083 -0.53590 -0.52532 -0.46754 -0.46530 -0.45754 -0.45132 -0.44962 -0.41979 -0.40546 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2.119980 2.875187 4.159105 2.208772 5.112481 1.111807 5.099225 7.530942 3.342888 2.626985 4.800212 4.310532 2.460096 3.098269 2.629159 5.380110 0.000000 2.059366 3.840880 6.387272 7.313888 4.372642 4.056308 5.428099 3.368561 6.019366 1.101056 4.249031 7.194071 8.154089 5.085381 3.848827 5.356650 6.331576 3.724483 4.072479 5.541487 0.000000 2.136293 2.554797 6.761147 7.347989 4.176064 3.288272 5.190733 2.682778 6.193392 1.105598 3.207632 7.338242 8.426146 4.118923 2.840782 4.984701 5.895852 3.940431 3.666571 5.957760 1.809587 0.000000 2.147388 3.500592 5.365951 5.835138 3.155924 2.849691 3.929981 2.879088 4.682967 1.108287 4.486849 6.190229 6.785980 3.901886 2.368922 3.663598 4.840786 2.729935 3.805314 4.283316 1.801514 1.805843 0.000000 3.462197 2.133433 7.446909 8.653744 5.021694 4.037620 6.353685 2.740621 7.481246 4.422538 1.109127 7.239663 9.907721 4.048861 4.592204 6.756965 6.508319 5.171513 2.471517 7.768556 5.004757 4.169065 5.228149 0.000000 3.939536 2.064344 8.451369 9.300186 5.723155 4.450361 6.926325 3.347137 8.200564 4.317380 1.100804 8.405889 10.601294 4.498690 4.577562 7.049095 7.136523 5.897541 3.650413 8.390631 4.921778 3.635885 5.130029 1.806442 0.000000 2.685737 2.136383 7.628604 8.799181 5.122166 4.160230 6.491195 2.716026 7.529776 3.246321 1.106055 7.767431 9.960356 4.583973 4.412969 6.714663 6.921339 4.994310 2.928830 7.560088 3.589652 2.902939 4.252300 1.804686 1.809614 0.000000 6.202190 7.190674 2.058945 3.934457 4.070040 5.335667 4.004751 5.879370 3.357293 7.207638 7.980080 1.101120 4.376371 5.419816 6.204619 5.071668 3.918759 4.180653 5.355656 4.067048 7.709353 8.013898 6.904477 7.635314 8.955352 8.200374 0.000000 6.545450 7.166118 2.137506 2.716492 3.853299 5.027822 3.211216 5.990900 2.710479 7.345050 8.199749 1.106565 3.425597 4.921846 5.729834 4.149752 2.778532 4.298125 5.700283 3.718336 8.022161 8.028834 6.852389 7.971889 9.057131 8.579428 1.807643 0.000000 5.001389 5.592393 2.124365 3.575457 2.630330 3.700792 2.721387 4.385080 2.805601 6.002146 6.499767 1.105692 4.573658 3.645324 4.616227 3.831472 2.481562 3.083357 3.950659 3.700103 6.690707 6.658077 5.722137 6.213798 7.403439 6.862943 1.807284 1.818677 0.000000 7.600166 8.828553 2.653374 2.134087 5.138038 6.508786 4.147691 7.548368 2.713157 7.966899 9.971687 3.371437 1.105853 6.808133 6.836156 4.584231 4.348573 5.144614 7.547414 2.931491 8.405707 8.815243 7.197312 9.998545 10.858404 10.112069 3.730298 3.113733 4.346378 0.000000 7.404422 8.685029 3.428401 2.134785 5.147847 6.375445 4.040618 7.498687 2.751109 7.431388 9.923857 4.511557 1.110023 6.823881 6.409314 4.038623 4.505149 5.074310 7.753052 2.467307 7.830476 8.236245 6.505630 10.149262 10.738089 10.003466 5.099739 4.361697 5.259507 1.805079 0.000000 8.383298 9.299006 3.921761 2.063451 5.743743 6.907718 4.431773 8.181743 3.355031 8.554672 10.587291 4.468582 1.101035 7.080952 7.025175 4.521011 4.450921 5.956036 8.347253 3.644207 9.109791 9.264069 7.654904 10.707936 11.357784 10.835023 5.082834 3.887813 5.270385 1.809413 1.806470 0.000000 1.7077200 0.2720839 0.2621453 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= 164 164 164 164 164 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 6786 NPrTT= 33741 LenC2= 6118 LenP2D= 19943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.96D-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= 164 164 164 164 164 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -670.742350726393 -670.807052818539 -0.064702092146 -670.955051122720 -0.147998304181 -670.960217602319 -0.005166479599 -670.963350336446 -0.003132734127 -670.963418669260 -0.000068332814 -670.963426967194 -0.000008297934 -670.963371673802 0.000055293392 -670.963371795307 -0.000000121506 -670.963371874592 -0.000000079285 -670.963371902982 -0.000000028389 -670.963371905247 -0.000000002265 -670.963371905327 -0.000000000081 -670.963371905324 0.000000000003 -670.963371905 14 6.687556238013e+02 -3.343924772555e+03 1.117720250180e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289264. IVT= 105638 IEndB= 105638 NGot= 4160749568 MDV= 4059873625 LenX= 4059873625 LenY= 4059844960 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. -1.37328926e-01 -3.87360858e-01 2.42365654e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003051195 0.014580844 -0.025603622 0.012600615 -0.009771998 0.025420469 0.007911463 -0.019416470 -0.023749082 -0.012708930 0.007185720 0.025814116 -0.001213650 0.010818933 -0.002686822 -0.008970280 0.003791962 0.002470278 0.010913715 -0.002609217 0.005309675 0.017686140 0.012295251 0.006718329 -0.017823870 -0.000533541 0.003979079 -0.004181931 -0.019320250 0.004408718 -0.018581176 0.003974834 -0.003970749 0.000504888 0.018466010 0.004821870 0.018630374 -0.003323521 -0.003798989 0.001156921 0.005124396 0.000861266 -0.006781886 -0.008749475 0.010753198 0.004020364 -0.010458930 0.009550713 0.000273953 0.005495869 0.001914624 -0.002471650 -0.003083594 -0.011759788 0.002309102 0.000243415 -0.012340968 -0.000711866 -0.002491439 -0.013851780 -0.001295786 -0.001561555 -0.006146908 -0.004375138 -0.000367741 0.008521752 0.006874673 -0.006061740 0.007759270 -0.000821628 0.006418670 -0.009293762 -0.002197380 0.001499614 0.005849747 -0.002994251 -0.004824320 -0.007800811 0.001421066 0.001342948 -0.006287725 0.005279308 0.000164759 0.008560351 -0.007225119 0.004531288 0.005812944 0.002780043 0.004765912 -0.007773829 0.000845456 -0.006558243 -0.009413207 0.002197653 -0.001568391 0.005951642 0.025814116 0.009406287 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -670.982054381826 -670.982078510438 -0.000024128612 -670.982077551412 0.000000959026 -670.982078841675 -0.000001290263 -670.982078857567 -0.000000015892 -670.982078860098 -0.000000002531 -670.982078860259 -0.000000000161 -670.982078860265 -0.000000000006 -670.982078860 8 6.678478814024e+02 -3.321347113024e+03 1.107246868763e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289264. IVT= 105638 IEndB= 105638 NGot= 4160749568 MDV= 4059873625 LenX= 4059873625 LenY= 4059844960 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.770569 -18.766421 -18.763271 -18.758194 -13.978098 -9.991872 -9.990058 -9.936870 -9.933936 -9.931119 -9.920167 -9.919984 -9.919103 -0.964495 -0.957618 -0.907596 -0.900987 -0.820860 -0.695293 -0.663759 -0.625401 -0.619209 -0.612891 -0.577046 -0.529948 -0.519762 -0.458733 -0.453835 -0.446089 -0.441285 -0.436697 -0.405359 -0.395933 -0.391550 -0.386267 -0.377234 -0.372318 -0.368213 -0.364139 -0.354006 -0.346046 -0.340585 -0.320613 -0.318702 -0.299855 -0.292623 -0.252795 -0.246832 -0.224138 -0.218108 -0.216539 -0.208558 -0.165547 0.043541 0.055167 0.061350 0.068499 0.077702 0.095529 0.105507 0.108753 0.119554 0.122334 0.125086 0.132920 0.140736 0.144531 0.148739 0.159790 0.163070 0.168926 0.171532 0.178178 0.180709 0.182042 0.191345 0.193938 0.198582 0.206934 0.214362 0.220047 0.222016 0.235562 0.245097 0.249809 0.257409 0.266301 0.274526 0.291096 0.297903 0.303609 0.307561 0.315649 0.322429 0.341463 0.342654 0.347041 0.364333 0.378818 0.393922 0.402810 0.435554 0.438464 0.452078 0.464651 0.469049 0.502386 0.530349 0.595825 0.647272 0.670645 0.712740 0.725973 0.740152 0.765627 0.775189 0.807333 0.852953 0.860546 0.864127 0.868890 0.876806 0.898053 0.919054 0.920923 0.955107 0.962378 1.001402 1.013818 1.037611 1.046747 1.051286 1.065682 1.074896 1.083765 1.086655 1.092859 1.102864 1.110949 1.116444 1.127506 1.137562 1.147343 1.153171 1.174230 1.197026 1.277639 1.298824 1.326354 1.358030 1.531760 1.659763 1.672915 1.748196 1.770091 22.444192 22.480098 22.521386 22.529792 22.558317 22.567025 22.595968 22.632203 31.513109 41.514639 41.523840 41.537774 41.548390 29.117713 29.118092 29.117770 29.117789 22.049048 15.960814 15.961285 15.958507 15.958743 15.958559 15.957362 15.958603 15.957503 2.371032 2.370466 2.667613 2.669979 1.813688 1.615136 1.689053 1.585409 1.585699 1.619625 1.654334 1.524149 1.676301 1.388115 1.426892 1.421378 1.332703 1.545257 1.245008 1.178924 1.282505 1.214624 1.142705 1.163065 1.293904 1.323148 1.402952 1.358674 1.432055 1.464195 1.366484 1.938627 1.966034 2.153587 2.130824 2.222967 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57.400722 57.402299 57.382806 57.386954 80.073176 105.845121 105.844647 105.848756 105.849230 6.678478814024D+02 PT1314.100S 2017-06-20T00:15:32.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O N C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.237750 -0.256117 -0.216117 -0.255713 -0.233464 -0.444532 -0.445602 -0.035431 -0.028012 -0.553247 -0.516224 -0.553087 -0.518941 0.243621 0.209835 0.215589 0.238817 0.255489 0.232005 0.201421 0.236450 0.234385 0.210093 0.207307 0.232352 0.228072 0.231371 0.221632 0.229235 0.231538 0.203625 0.231401 0.00000 -9.99187 -9.99006 -9.93687 -9.93394 -9.93112 -9.92017 -9.91998 -9.91910 -0.96450 -0.95762 -0.90760 -0.90099 -0.82086 -0.69529 -0.66376 -0.62540 -0.61921 -0.61289 -0.57705 -0.52995 -0.51976 -0.45873 -0.45384 -0.44609 -0.44129 -0.43670 -0.40536 -0.39593 -0.39155 -0.38627 -0.37723 -0.37232 -0.36821 -0.36414 -0.35401 -0.34605 -0.34058 -0.32061 -0.31870 -0.29986 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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 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13242 0.85935 0.94837 0.89767 1.32786 0.95206 1.12375 0.49849 0.14955 0.37405 1.13239 0.85937 0.94473 0.90853 0.96062 1.30261 1.14993 0.16314 0.45851 0.39474 1.13241 0.85936 0.94837 0.89000 1.33284 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0.51250 0.27780 0.51401 0.25385 0.51137 0.25696 0.51470 0.26061 0.51171 0.26772 0.50925 0.24232 0.51100 0.25578 0.51267 0.28411 0.51418 0.25533 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O N C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.263586 -0.274583 -0.249706 -0.273689 -0.314657 -0.384131 -0.396772 -0.041727 -0.037286 -0.532122 -0.507539 -0.530371 -0.508282 0.233738 0.205931 0.208342 0.236097 0.289153 0.225529 0.200909 0.232113 0.237046 0.211471 0.209692 0.232146 0.231670 0.224694 0.220568 0.248426 0.233221 0.203224 0.230483 0.00000 -2.90388547e-01 -2.93447834e-01 6.16904610e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7381 -0.7459 0.1568 1.0610 -67.9999 -71.5077 -88.3747 -1.7074 0.4061 0.8298 7.9609 4.4531 -12.4139 -1.7074 0.4061 0.8298 -13.3758 1.5892 -3.8299 -2.3254 0.7053 -16.0018 -1.4674 1.8290 -10.5409 0.4793 -3871.7213 -580.6704 -381.2884 -93.0557 13.4347 44.7893 3.7673 6.9175 5.5070 -767.5683 -883.5259 -150.4795 3.8094 1.3472 21.6723 0 -670.9820789 9.666E-9 7.642E-5 5.918702,3.3107527,-9.2294547,-1.2693944,0.3019257,0.6169731 C01 [X(C8H19N1O4)] -0.2903885 -0.2934478 0.0616905 @ -0.000009484 0.000143575 0.000003447 -0.000095185 -0.000090491 0.000177965 -0.000004382 0.000047493 -0.000185457 -0.000147987 0.000121787 -0.000007553 -0.000006682 -0.000083683 0.000012356 -0.000031097 0.000033188 0.000017577 0.000045448 0.000003413 -0.000042133 0.000231954 -0.000012484 -0.000142468 -0.000034503 -0.000207204 0.000291678 -0.000015160 -0.000216211 0.000044500 -0.000135462 0.000090036 -0.000069200 -0.000082374 0.000154022 0.000010251 0.000215512 -0.000076880 -0.000093052 -0.000010422 -0.000013368 -0.000008953 0.000016183 0.000033678 -0.000032457 0.000001215 0.000027871 -0.000037224 -0.000007943 -0.000001653 -0.000008468 0.000012219 0.000024348 0.000017098 -0.000019843 -0.000020587 0.000025154 0.000000041 0.000007967 -0.000003538 0.000021138 0.000031943 0.000008706 0.000023857 0.000029815 -0.000023995 -0.000018335 0.000026195 -0.000020585 0.000011654 -0.000033304 -0.000000450 0.000022895 0.000003794 -0.000005029 0.000010117 -0.000005246 0.000014115 0.000059159 -0.000000434 0.000030244 0.000013715 0.000011157 -0.000002429 0.000028967 -0.000056945 -0.000000441 -0.000032677 0.000000707 0.000029676 -0.000021736 0.000032254 0.000003598 -0.000040803 -0.000004753 -0.000002931 174.08989999999994 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,5,1,2,3,4/E:(1,2,3,4)(5,6)(7,8)(10,11,12,13)/rA:32OOOONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s2s6;s3s4s7;s1;s2;s3;s4;s6;s6;s7;s7;s5;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000092445 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C8H19NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.08989999999994 0 1 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,5,1,2,3,4/E:(1,2,3,4)(5,6)(7,8)(10,11,12,13)/rA:32OOOONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s2s6;s3s4s7;s1;s2;s3;s4;s6;s6;s7;s7;s5;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1284.inp" -scrdir="/scratch/" chk=000092445-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000092445 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 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000354 0.000080 0.042488 0.013484 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.691107e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 875.2702741463 168 388 168 53 53 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.08989999999994 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,5,1,2,3,4/E:(1,2,3,4)(5,6)(7,8)(10,11,12,13)/rA:32OOOONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s2s6;s3s4s7;s1;s2;s3;s4;s6;s6;s7;s7;s5;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.424621 0.000000 5.229961 6.493478 0.000000 6.412939 7.243467 2.422332 0.000000 2.910319 3.691842 2.891502 3.696070 0.000000 2.506035 2.393538 4.346220 4.852298 1.469013 0.000000 4.266073 4.869206 2.529828 2.375003 1.469898 2.477346 0.000000 1.472234 1.449180 5.133013 6.128613 2.449543 1.533594 3.802440 0.000000 5.065639 6.152933 1.452674 1.460145 2.490239 3.823476 1.539741 4.919645 0.000000 1.474118 2.940183 5.897676 6.668047 3.554437 3.034089 4.615660 2.477833 5.422484 0.000000 2.995194 1.470962 7.501789 8.526783 4.871031 3.737236 6.171691 2.437591 7.353086 3.643508 0.000000 5.694960 6.539687 1.474623 3.038606 3.233468 4.503937 2.969897 5.266786 2.464182 6.588445 7.480816 0.000000 7.447978 8.542331 2.969803 1.469428 4.916820 6.173790 3.725280 7.352684 2.443159 7.652019 9.782596 3.764621 0.000000 3.434742 2.608344 4.723070 5.054066 2.116009 1.106329 2.785813 2.151204 4.239311 4.039982 3.915192 4.558543 6.466968 0.000000 2.825980 2.602957 4.950997 5.040441 2.177198 1.118656 2.770454 2.174506 4.141120 2.774050 4.043786 5.302265 6.341784 1.783556 0.000000 4.524846 5.008901 3.435378 2.630510 2.170576 2.721174 1.117403 4.139788 2.147730 4.520871 6.406035 4.030802 3.921068 3.089450 2.540767 0.000000 4.968872 5.142833 2.916744 2.495328 2.118528 2.832037 1.107584 4.215074 2.164696 5.442452 6.442845 2.828383 3.946260 2.691881 3.235680 1.782164 0.000000 2.474380 3.939339 2.839219 4.004660 1.027994 2.092103 2.112562 2.571430 2.611182 3.101822 4.968431 3.512596 5.010727 2.977246 2.637914 2.684581 2.983182 0.000000 2.021440 2.126958 4.984372 6.314611 2.694147 2.191303 4.106536 1.108336 5.075033 3.354167 2.631324 4.900108 7.501429 2.520710 3.107355 4.691440 4.389279 2.807945 0.000000 4.948656 6.364419 2.008720 2.119980 2.875187 4.159104 2.208772 5.112481 1.111808 5.099225 7.530942 3.342888 2.626985 4.800212 4.310531 2.460095 3.098269 2.629159 5.380109 0.000000 2.059367 3.840881 6.387272 7.313888 4.372642 4.056308 5.428099 3.368562 6.019366 1.101057 4.249031 7.194071 8.154089 5.085382 3.848827 5.356651 6.331576 3.724483 4.072479 5.541486 0.000000 2.136293 2.554797 6.761148 7.347989 4.176065 3.288273 5.190733 2.682779 6.193392 1.105598 3.207632 7.338242 8.426146 4.118923 2.840783 4.984701 5.895852 3.940431 3.666571 5.957759 1.809588 0.000000 2.147388 3.500592 5.365951 5.835138 3.155924 2.849691 3.929980 2.879088 4.682966 1.108287 4.486849 6.190228 6.785980 3.901886 2.368922 3.663598 4.840786 2.729934 3.805314 4.283315 1.801514 1.805844 0.000000 3.462197 2.133434 7.446910 8.653745 5.021695 4.037620 6.353685 2.740621 7.481247 4.422538 1.109127 7.239663 9.907721 4.048862 4.592204 6.756965 6.508319 5.171513 2.471518 7.768556 5.004757 4.169066 5.228150 0.000000 3.939536 2.064344 8.451370 9.300186 5.723156 4.450361 6.926325 3.347138 8.200565 4.317380 1.100804 8.405889 10.601294 4.498691 4.577562 7.049096 7.136523 5.897541 3.650413 8.390630 4.921778 3.635885 5.130029 1.806442 0.000000 2.685737 2.136384 7.628605 8.799181 5.122166 4.160230 6.491194 2.716026 7.529776 3.246322 1.106055 7.767431 9.960356 4.583973 4.412969 6.714664 6.921338 4.994309 2.928830 7.560088 3.589652 2.902940 4.252300 1.804686 1.809613 0.000000 6.202190 7.190674 2.058945 3.934458 4.070039 5.335667 4.004751 5.879370 3.357293 7.207638 7.980080 1.101120 4.376370 5.419816 6.204618 5.071667 3.918759 4.180654 5.355656 4.067048 7.709353 8.013898 6.904477 7.635314 8.955352 8.200374 0.000000 6.545450 7.166118 2.137506 2.716493 3.853298 5.027821 3.211216 5.990899 2.710479 7.345050 8.199749 1.106566 3.425597 4.921846 5.729834 4.149751 2.778533 4.298126 5.700283 3.718336 8.022162 8.028834 6.852389 7.971889 9.057132 8.579428 1.807643 0.000000 5.001389 5.592393 2.124366 3.575457 2.630330 3.700792 2.721387 4.385080 2.805602 6.002147 6.499767 1.105692 4.573659 3.645324 4.616227 3.831472 2.481562 3.083358 3.950659 3.700103 6.690708 6.658077 5.722137 6.213798 7.403440 6.862943 1.807284 1.818676 0.000000 7.600165 8.828552 2.653373 2.134087 5.138037 6.508785 4.147691 7.548367 2.713157 7.966899 9.971687 3.371436 1.105854 6.808133 6.836156 4.584230 4.348573 5.144614 7.547413 2.931491 8.405707 8.815243 7.197312 9.998545 10.858404 10.112068 3.730297 3.113733 4.346378 0.000000 7.404422 8.685029 3.428400 2.134786 5.147847 6.375445 4.040619 7.498687 2.751109 7.431388 9.923857 4.511557 1.110023 6.823881 6.409314 4.038623 4.505149 5.074310 7.753052 2.467307 7.830476 8.236245 6.505630 10.149262 10.738090 10.003466 5.099739 4.361697 5.259507 1.805080 0.000000 8.383298 9.299006 3.921761 2.063451 5.743743 6.907719 4.431774 8.181743 3.355032 8.554672 10.587291 4.468582 1.101036 7.080952 7.025176 4.521010 4.450921 5.956036 8.347253 3.644208 9.109792 9.264070 7.654904 10.707937 11.357785 10.835024 5.082834 3.887814 5.270385 1.809414 1.806471 0.000000 C8H19NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.08989999999994 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,5,1,2,3,4/E:(1,2,3,4)(5,6)(7,8)(10,11,12,13)/rA:32OOOONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s2s6;s3s4s7;s1;s2;s3;s4;s6;s6;s7;s7;s5;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7077199 0.2720839 0.2621453 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= 6786 NPrTT= 33741 LenC2= 6118 LenP2D= 19943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.96D-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= 164 164 164 164 164 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -670.777529412714 -670.833715258127 -0.056185845414 -670.972270891785 -0.138555633657 -670.978107421564 -0.005836529779 -670.981870891817 -0.003763470253 -670.981991034586 -0.000120142769 -670.981997987073 -0.000006952487 -670.981999992300 -0.000002005227 -670.982083988840 -0.000083996540 -670.982084229139 -0.000000240299 -670.982084221855 0.000000007285 -670.982084279153 -0.000000057298 -670.982084282024 -0.000000002872 -670.982084282110 -0.000000000085 -670.982084282127 -0.000000000018 -670.982084282 15 6.678478266570e+02 -3.321347005280e+03 1.107246820194e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289548. IVT= 105922 IEndB= 105922 NGot= 4160749568 MDV= 4059873341 LenX= 4059873341 LenY= 4059844676 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 4160749076 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103192968. 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.16D-15 1.01D-09 XBig12= 9.20D+01 1.49D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.16D-15 1.01D-09 XBig12= 2.65D+01 5.69D-01. 96 vectors produced by pass 2 Test12= 6.16D-15 1.01D-09 XBig12= 6.74D-02 1.93D-02. 96 vectors produced by pass 3 Test12= 6.16D-15 1.01D-09 XBig12= 8.07D-06 2.20D-04. 43 vectors produced by pass 4 Test12= 6.16D-15 1.01D-09 XBig12= 2.66D-10 1.14D-06. 3 vectors produced by pass 5 Test12= 6.16D-15 1.01D-09 XBig12= 7.33D-15 7.47D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 430 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.582 4.506 103.767 0.216 0.062 92.109 167.169 4.247 159.172 0.040 0.411 161.326 (Enter /mnt/data/applications/G09/g09/l716.exe) PT939.300S 2017-06-20T00:17:44.000+02:00 -18.77057 -18.76642 -18.76327 -18.75820 -13.97810 -9.99187 -9.99006 -9.93687 -9.93394 -9.93112 -9.92017 -9.91999 -9.91910 -0.96450 -0.95762 -0.90759 -0.90099 -0.82086 -0.69529 -0.66376 -0.62540 -0.61921 -0.61289 -0.57705 -0.52995 -0.51976 -0.45873 -0.45383 -0.44609 -0.44129 -0.43670 -0.40536 -0.39593 -0.39155 -0.38627 -0.37723 -0.37232 -0.36821 -0.36414 -0.35401 -0.34604 -0.34059 -0.32061 -0.31870 -0.29986 -0.29262 -0.25280 -0.24683 -0.22414 -0.21811 -0.21654 -0.20856 -0.16555 0.04354 0.05517 0.06135 0.06849 0.07770 0.09553 0.10551 0.10875 0.11955 0.12233 0.12509 0.13292 0.14074 0.14453 0.14874 0.15979 0.16307 0.16893 0.17153 0.17818 0.18071 0.18204 0.19134 0.19394 0.19858 0.20693 0.21436 0.22005 0.22202 0.23556 0.24510 0.24981 0.25741 0.26630 0.27452 0.29110 0.29790 0.30361 0.30755 0.31565 0.32243 0.34146 0.34265 0.34704 0.36433 0.37882 0.39392 0.40281 0.43556 0.43847 0.45208 0.46464 0.46905 0.50238 0.53034 0.59580 0.64727 0.67064 0.71274 0.72597 0.74015 0.76563 0.77518 0.80734 0.85296 0.86055 0.86412 0.86889 0.87681 0.89805 0.91905 0.92092 0.95511 0.96238 1.00140 1.01382 1.03761 1.04675 1.05129 1.06568 1.07490 1.08377 1.08666 1.09286 1.10287 1.11095 1.11645 1.12750 1.13756 1.14734 1.15317 1.17423 1.19703 1.27764 1.29882 1.32635 1.35804 1.53176 1.65977 1.67292 1.74820 1.77009 22.44419 22.48010 22.52139 22.52979 22.55832 22.56702 22.59597 22.63220 31.51310 41.51464 41.52384 41.53777 41.54839 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O N C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.263582 -0.274580 -0.249698 -0.273690 -0.314697 -0.384118 -0.396740 -0.041755 -0.037285 -0.532115 -0.507537 -0.530390 -0.508288 0.233743 0.205930 0.208330 0.236082 0.289165 0.225532 0.200912 0.232112 0.237044 0.211468 0.209696 0.232147 0.231673 0.224701 0.220566 0.248432 0.233228 0.203228 0.230483 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O N C C C C C C C C -0.263582 -0.274580 -0.249698 -0.273690 -0.025532 0.055556 0.047673 0.183778 0.163627 0.148510 0.165979 0.163309 0.158650 0.00000 2.87199564e-01 -2.98141314e-01 -5.34935313e-02 1.34582276e+02 4.50608860e+00 1.03767241e+02 2.16128905e-01 6.20705578e-02 9.21087891e+01 -9.1745 -0.0005 -0.0003 0.0005 3.7247 16.2173 25.4363 30.4263 56.2376 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.2309 30.3964 56.2122 83.3159 97.4374 104.7683 128.2704 133.5080 141.2920 158.0912 165.8438 179.9527 197.5095 203.2751 240.3737 272.7826 279.9107 285.3692 313.3166 372.0114 463.0153 531.9787 547.7489 592.9509 597.3753 642.1073 763.5483 786.9526 877.0407 902.4558 942.8948 949.0771 1007.2346 1022.0471 1052.5143 1068.6522 1087.9036 1105.5586 1108.6599 1112.6573 1113.9374 1118.3935 1123.8749 1147.0574 1151.5885 1156.4351 1163.8081 1182.7804 1205.2243 1229.6325 1277.1971 1300.6218 1338.3683 1349.8689 1359.4407 1391.6151 1417.8406 1419.1797 1428.6001 1431.3262 1451.3867 1455.4763 1456.9787 1458.8913 1460.4069 1473.8361 1478.4147 1480.9333 1483.1187 1492.7481 1502.6024 2873.3744 2884.2929 2949.9762 2956.1226 2959.5929 2962.9910 2968.2204 3006.9014 3007.3287 3023.3383 3045.2744 3047.9533 3052.6794 3064.0697 3111.3443 3111.5972 3112.6452 3115.6587 3464.6428 3.6383 3.6951 4.1518 2.9166 2.2937 2.2611 1.3409 1.3101 1.1300 2.5847 2.3567 1.8669 2.0553 1.8266 4.7181 2.4304 3.3767 2.5211 3.8508 4.9017 4.4833 3.8369 2.9773 2.0166 3.2947 1.6257 3.4971 3.5088 6.0467 5.2684 3.2881 3.1642 7.6964 6.0428 2.4128 2.5373 3.6603 1.9094 1.7356 1.2653 1.3558 1.3428 1.5441 1.3934 1.4093 1.4612 1.6032 3.6639 1.3819 1.2500 1.2242 1.2631 1.2567 1.1951 1.2171 1.5666 1.1384 1.1279 1.1489 1.1558 1.2373 1.0530 1.0526 1.0553 1.0647 1.0548 1.0549 1.0631 1.0548 1.0704 1.0678 1.0712 1.0713 1.0371 1.0342 1.0347 1.0746 1.0384 1.0844 1.0881 1.0891 1.0981 1.1004 1.0998 1.1045 1.1015 1.1014 1.1010 1.1010 1.0748 0.0014 0.0020 0.0077 0.0119 0.0128 0.0146 0.0130 0.0138 0.0133 0.0381 0.0382 0.0356 0.0472 0.0445 0.1606 0.1066 0.1559 0.1210 0.2227 0.3997 0.5663 0.6398 0.5263 0.4177 0.6927 0.3949 1.2013 1.2803 2.7404 2.5280 1.7224 1.6792 4.6004 3.7190 1.5748 1.7072 2.5524 1.3750 1.2569 0.9229 0.9912 0.9895 1.1491 1.0802 1.1012 1.1513 1.2794 3.0200 1.1827 1.1135 1.1766 1.2589 1.3263 1.2830 1.3252 1.7875 1.3484 1.3384 1.3815 1.3951 1.5357 1.3143 1.3165 1.3233 1.3379 1.3499 1.3585 1.3737 1.3671 1.4053 1.4205 5.2108 5.2508 5.3176 5.3246 5.3399 5.5584 5.3901 5.7767 5.7979 5.8651 5.9997 6.0229 6.0383 6.1098 6.2822 6.2829 6.2849 6.2970 7.6017 0.3363 0.2832 0.7167 0.4529 1.8162 6.7577 7.2362 0.7736 0.6804 6.8928 3.6558 6.8224 5.2746 20.3491 1.5446 6.1229 0.6204 6.6295 26.8189 0.7127 8.8743 4.2153 32.7014 34.3174 11.9806 28.3741 34.9161 29.7276 73.3309 31.9608 44.0336 38.2776 253.7847 25.5390 48.3666 19.1761 179.2543 15.1671 36.6847 0.3326 11.0478 11.8936 12.9205 5.1812 10.8251 2.2525 3.6494 59.8201 18.3057 11.4122 5.6424 1.9180 26.6896 7.4431 6.9823 3.5206 12.9583 0.5807 9.2416 5.5852 36.5976 8.5891 9.5852 5.5026 3.8342 9.5923 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