Gaussian 09 GINC-KIMIK2131 CBGUSER 000043922 EM64L-G09RevD.01 11-May-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 235.14970319999986 0 1 AuxInfo=1/0/N:17,18,8,11,12,13,10,16,6,7,15,9,14,1,5,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:33FOO1NNC3C3CC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s7;s4s6;s5s8;s7;s9;s2s12;s1s13s14;s3s5;s16;s2;s8;s8;s10;s11;s11;s4;s12;s13;s5;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30353.inp" -scrdir="/scratch/" chk=000043922.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 000043922 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 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R32 R33 R34 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 11 11 12 12 13 13 14 16 17 17 17 18 18 18 15 14 18 16 9 10 24 11 16 27 7 8 10 9 12 11 19 20 13 21 22 23 14 25 15 26 15 17 28 29 30 31 32 33 1.341 1.3631 1.4258 1.2282 1.3766 1.3692 1.0107 1.4383 1.388 1.0158 1.4229 1.4768 1.3759 1.3965 1.409 1.5376 1.0976 1.0975 1.3993 1.0812 1.0954 1.0955 1.3995 1.0863 1.3978 1.0848 1.3934 1.5053 1.0936 1.0933 1.0935 1.0933 1.0947 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 A58 14 9 9 10 11 11 16 7 7 8 6 6 9 6 6 6 11 11 19 4 4 7 4 4 6 5 5 5 8 8 22 7 7 14 9 9 15 2 2 12 1 1 13 3 3 5 16 16 16 28 28 29 2 2 2 31 31 32 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 10 24 24 16 27 27 8 10 10 9 12 12 11 19 20 19 20 20 7 13 13 6 21 21 8 22 23 22 23 23 14 25 25 15 26 26 12 15 15 13 14 14 5 17 17 28 29 30 29 30 30 31 32 33 32 33 33 116.9999 110.181 124.8717 124.9473 123.3921 117.4578 119.1494 126.5223 107.7245 125.7532 107.0654 134.1685 118.7661 114.1434 109.4578 109.579 108.3142 109.1716 105.8386 107.1121 130.2221 122.6659 107.9169 120.4599 131.6232 112.2836 109.19 107.1229 109.5708 110.4552 108.1034 119.1994 120.7484 120.0504 117.5482 121.4871 120.9647 119.461 119.7535 120.7855 119.1362 119.8289 121.0349 125.6775 121.8388 112.4751 109.284 109.0883 111.4409 109.4617 108.3535 109.1881 108.2686 110.6556 110.4507 108.6446 108.6242 110.1324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 18 18 14 14 14 10 10 24 24 9 9 24 24 16 16 16 27 27 27 11 11 27 27 8 8 10 10 7 7 7 10 10 10 7 7 8 8 6 6 12 12 6 6 9 9 6 6 6 19 19 19 20 20 20 4 4 7 7 7 7 25 25 9 9 26 26 2 2 12 12 3 3 3 5 5 5 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 14 14 18 18 18 9 9 9 9 10 10 10 10 11 11 11 11 11 11 16 16 16 16 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 12 15 31 32 33 7 13 7 13 6 21 6 21 8 22 23 8 22 23 3 17 3 17 9 12 9 12 11 19 20 11 19 20 4 21 4 21 4 13 4 13 14 25 14 25 5 22 23 5 22 23 5 22 23 15 26 15 26 2 15 2 15 1 14 1 14 1 13 1 13 28 29 30 28 29 30 89.9663 -90.0041 177.8467 58.884 -63.335 -0.0009 179.9959 -179.9988 -0.0021 0.0007 -179.9678 179.9987 0.0301 90.0075 -31.7234 -148.5632 -90.2988 147.9703 31.1305 -0.0066 178.9416 -179.6954 -0.7472 -179.969 0.032 -0.0002 -179.9993 -90.0397 148.3888 32.7384 89.997 -31.5745 -147.2249 -0.0003 179.9634 179.9688 -0.0675 0.0007 -179.9964 179.9999 0.0028 -179.9934 -0.4866 0.0077 179.5145 59.5774 -178.9092 -59.9243 -178.2222 -56.7088 62.2761 -63.4223 58.0911 177.0761 179.9926 -0.0196 -0.0111 179.9767 -179.9799 -0.0098 0.5098 -179.5201 179.9133 0.0089 -0.0745 -179.9789 0.0677 179.9714 -179.9024 0.0013 -33.0109 86.6323 -152.7337 147.9948 -92.362 28.272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 198 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8741 LenP2D= 28805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.50D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00286 0.00417 0.00728 0.00904 0.01047 0.01304 0.01690 0.01857 0.01960 0.02029 0.02055 0.02079 0.02104 0.02119 0.02139 0.02198 0.02264 0.02297 0.02351 0.03279 0.03819 0.04326 0.04630 0.05481 0.05619 0.06990 0.07540 0.09594 0.09720 0.10219 0.10742 0.12927 0.13146 0.15319 0.15670 0.15954 0.15992 0.15998 0.16007 0.16023 0.16071 0.16163 0.16302 0.16419 0.21833 0.22170 0.22639 0.23190 0.23415 0.23815 0.24367 0.24736 0.24850 0.25011 0.25165 0.25608 0.26290 0.29816 0.32028 0.32827 0.33994 0.34026 0.34199 0.34243 0.34323 0.34415 0.34437 0.34452 0.34669 0.35162 0.35347 0.35419 0.35951 0.36245 0.38483 0.39802 0.40335 0.41799 0.42785 0.44435 0.45124 0.45530 0.45865 0.46100 0.47401 0.47581 0.48868 0.50005 0.52635 0.53081 0.57207 0.90358 RFO step: Lambda=-2.68067465D-08. 1 2 3 0.00103867 0.00000119 0.00000000 0.00000082 0.00000021 0.00000021 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 R32 R33 R34 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 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.67753 2.65481 2.79258 2.39934 2.64072 2.65347 1.92218 2.77625 2.62333 1.93112 2.75416 2.85626 2.63828 2.72340 2.68312 2.93987 2.09184 2.09090 2.66600 2.05754 2.08673 2.09417 2.66409 2.06742 2.64467 2.06685 2.70461 2.88731 2.08414 2.08707 2.08633 2.07989 2.08263 2.09177 2.06923 1.90225 2.19178 2.18885 2.14043 2.05962 2.08200 2.22095 1.85472 2.20733 1.87515 2.32907 2.07891 1.98791 1.91583 1.92464 1.87429 1.89249 1.86399 1.87260 2.28027 2.13018 1.92003 2.10935 2.25374 1.96878 1.85334 1.91713 1.92688 1.90535 1.89049 2.09497 2.12905 2.05901 2.03536 2.15783 2.08976 2.03844 2.17467 2.06763 2.04682 2.07697 2.15918 2.13845 2.13183 2.01287 1.90040 1.90449 1.98131 1.87162 1.90318 1.89974 1.82512 1.94426 1.93605 1.92433 1.91838 1.91418 2.46344 -0.75467 -2.92894 1.27586 -0.86180 0.00384 -3.12033 3.12025 -0.00392 -0.00487 3.12580 -3.12133 0.00933 2.10465 -0.00812 -2.04868 -0.98537 -3.09814 1.14449 0.02521 -3.12577 3.11459 -0.03639 3.12054 -0.03286 -0.00138 3.12841 -1.48539 2.69574 0.64678 1.63270 -0.46934 -2.51831 0.00379 -3.12571 -3.11833 0.03536 -0.00150 3.12450 -3.13329 -0.00728 -3.12158 0.00013 0.00712 3.12883 1.08385 -3.12897 -1.05262 -3.07414 -1.00377 1.07257 -1.06593 1.00444 3.08078 3.11781 -0.00024 -0.00416 -3.12222 3.07411 0.00416 -0.04838 -3.11833 -3.10262 0.01640 0.01640 3.13543 0.03807 -3.08059 3.10196 -0.01670 -0.88296 1.15464 -3.00647 2.26798 -1.97760 0.14447 0.00004 0.00003 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00003 -0.00005 -0.00001 0.00004 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00002 0.00003 -0.00001 0.00005 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00004 0.00000 0.00000 0.00001 0.00001 0.00001 0.00005 0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00004 0.00005 -0.00001 0.00001 0.00000 0.00001 0.00006 -0.00007 0.00002 0.00001 -0.00003 -0.00001 0.00003 -0.00002 0.00005 -0.00003 -0.00003 -0.00004 0.00001 0.00005 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00004 0.00003 -0.00003 0.00002 -0.00004 -0.00003 0.00004 0.00003 0.00005 -0.00007 0.00002 0.00001 -0.00003 0.00004 -0.00004 0.00000 0.00006 -0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00000 -0.00005 0.00005 0.00003 0.00001 0.00004 0.00001 0.00005 -0.00001 -0.00010 -0.00049 -0.00054 -0.00015 -0.00024 -0.00016 0.00004 0.00003 -0.00005 -0.00006 -0.00007 -0.00003 0.00002 0.00007 -0.00017 -0.00012 -0.00016 -0.00013 -0.00008 -0.00012 0.00005 0.00013 0.00001 0.00009 0.00021 0.00028 -0.00005 0.00002 0.00010 0.00014 0.00013 0.00041 0.00045 0.00044 0.00007 0.00002 -0.00019 -0.00024 0.00001 0.00001 -0.00005 -0.00004 -0.00008 -0.00013 -0.00001 -0.00005 -0.00009 -0.00013 -0.00012 -0.00013 -0.00017 -0.00016 -0.00008 -0.00012 -0.00012 0.00005 0.00008 0.00004 0.00007 0.00000 0.00006 0.00004 0.00010 0.00005 0.00001 0.00002 -0.00002 -0.00004 0.00000 -0.00010 -0.00006 0.00016 0.00008 0.00011 0.00008 0.00000 0.00003 -0.00001 0.00005 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00004 0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00025 0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00002 0.00000 -0.00004 0.00004 -0.00001 0.00002 -0.00001 0.00003 0.00004 -0.00003 0.00001 -0.00001 -0.00005 -0.00004 0.00001 0.00002 -0.00005 0.00001 0.00005 0.00022 -0.00027 0.00004 0.00008 -0.00009 0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00004 -0.00006 0.00001 -0.00003 0.00000 0.00003 -0.00190 -0.00193 0.00018 0.00021 0.00021 0.00009 0.00000 -0.00005 -0.00013 -0.00010 0.00007 0.00003 0.00020 0.00057 0.00051 0.00056 0.00037 0.00031 0.00036 -0.00022 -0.00015 -0.00001 0.00005 0.00001 -0.00010 -0.00002 -0.00013 0.00001 0.00005 0.00004 0.00005 0.00009 0.00008 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2.70466 2.88732 2.08416 2.08708 2.08632 2.07989 2.08266 2.09182 2.06903 1.90226 2.19178 2.18884 2.14040 2.05970 2.08195 2.22097 1.85474 2.20730 1.87514 2.32911 2.07888 1.98797 1.91579 1.92460 1.87422 1.89252 1.86406 1.87260 2.28023 2.13023 1.92004 2.10940 2.25369 1.96884 1.85336 1.91713 1.92684 1.90531 1.89048 2.09496 2.12911 2.05895 2.03532 2.15785 2.08978 2.03870 2.17436 2.06767 2.04696 2.07684 2.15917 2.13845 2.13183 2.01287 1.90038 1.90446 1.98132 1.87157 1.90325 1.89978 1.82517 1.94425 1.93608 1.92436 1.91837 1.91411 2.46104 -0.75715 -2.92892 1.27583 -0.86175 0.00397 -3.12030 3.12015 -0.00412 -0.00504 3.12584 -3.12128 0.00960 2.10505 -0.00773 -2.04829 -0.98513 -3.09790 1.14473 0.02504 -3.12579 3.11459 -0.03625 3.12076 -0.03268 -0.00144 3.12830 -1.48528 2.69594 0.64694 1.63317 -0.46880 -2.51780 0.00393 -3.12580 -3.11847 0.03498 -0.00154 3.12454 -3.13329 -0.00720 -3.12160 -0.00012 0.00705 3.12854 1.08316 -3.12961 -1.05333 -3.07489 -1.00448 1.07180 -1.06663 1.00378 3.08007 3.11792 -0.00018 -0.00415 -3.12226 3.07399 0.00413 -0.04829 -3.11815 -3.10281 0.01629 0.01627 3.13537 0.03834 -3.08040 3.10216 -0.01658 -0.88330 1.15421 -3.00688 2.26750 -1.97818 0.14391 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000008 0.007761 0.001039 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.055313e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 11 11 12 12 13 13 14 16 17 17 17 18 18 18 15 14 18 16 9 10 24 11 16 27 7 8 10 9 12 11 19 20 13 21 22 23 14 25 15 26 15 17 28 29 30 31 32 33 1.4169 1.4049 1.4778 1.2697 1.3974 1.4042 1.0172 1.4691 1.3882 1.0219 1.4574 1.5115 1.3961 1.4412 1.4198 1.5557 1.107 1.1065 1.4108 1.0888 1.1043 1.1082 1.4098 1.094 1.3995 1.0937 1.4312 1.5279 1.1029 1.1044 1.104 1.1006 1.1021 1.1069 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A56 A57 A58 14 9 9 10 11 11 16 7 7 8 6 6 9 6 6 6 11 11 19 4 4 7 4 4 6 5 5 5 8 8 22 7 7 14 9 9 15 2 2 12 1 1 13 3 3 5 16 16 16 28 28 29 2 2 2 31 31 32 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 10 24 24 16 27 27 8 10 10 9 12 12 11 19 20 19 20 20 7 13 13 6 21 21 8 22 23 22 23 23 14 25 25 15 26 26 12 15 15 13 14 14 5 17 17 28 29 30 29 30 30 31 32 33 32 33 33 118.558 108.9911 125.5799 125.4118 122.6375 118.0078 119.2897 127.2511 106.2675 126.4709 107.4384 133.4456 119.1128 113.8991 109.7687 110.2738 107.3888 108.4318 106.7988 107.2923 130.6497 122.0506 110.0099 120.8569 129.1297 112.8025 106.1888 109.8433 110.4021 109.1686 108.3171 120.0329 121.9853 117.9723 116.6175 123.6345 119.7345 116.7938 124.5995 118.4666 117.2742 119.0016 123.7119 122.5239 122.1449 115.3289 108.8851 109.1195 113.5209 107.236 109.0441 108.8473 104.5715 111.3979 110.9277 110.2562 109.9151 109.6744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 18 18 14 14 14 10 10 24 24 9 9 24 24 16 16 16 27 27 27 11 11 27 27 8 8 10 10 7 7 7 10 10 10 7 7 8 8 6 6 12 12 6 6 9 9 6 6 6 19 19 19 20 20 20 4 4 7 7 7 7 25 25 9 9 26 26 2 2 12 12 3 3 3 5 5 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 14 14 18 18 18 9 9 9 9 10 10 10 10 11 11 11 11 11 11 16 16 16 16 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 12 15 31 32 33 7 13 7 13 6 21 6 21 8 22 23 8 22 23 3 17 3 17 9 12 9 12 11 19 20 11 19 20 4 21 4 21 4 13 4 13 14 25 14 25 5 22 23 5 22 23 5 22 23 15 26 15 26 2 15 2 15 1 14 1 14 1 13 1 13 28 29 30 28 29 141.1445 -43.2396 -167.8161 73.1013 -49.3777 0.2202 -178.7819 178.7774 -0.2247 -0.279 179.0949 -178.8392 0.5347 120.5874 -0.4653 -117.3809 -56.4574 -177.5101 65.5743 1.4446 -179.0934 178.453 -2.0849 178.7935 -1.883 -0.0789 179.2446 -85.1068 154.4547 37.0576 93.5471 -26.8914 -144.2885 0.217 -179.0901 -178.6669 2.026 -0.0862 179.0206 -179.524 -0.4173 -178.8531 0.0073 0.4081 179.2685 62.1001 -179.2765 -60.3108 -176.1353 -57.512 61.4537 -61.0733 57.5501 176.5158 178.6376 -0.014 -0.2382 -178.8898 176.1336 0.2381 -2.772 -178.6674 -177.7673 0.9397 0.9399 179.6469 2.181 -176.505 177.7293 -0.9567 -50.5899 66.1562 -172.2582 129.9458 -113.3081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 235.14970319999986 AuxInfo=1/0/N:17,18,8,11,12,13,10,16,6,7,15,9,14,1,5,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:33FOO1NNC3C3CC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s7;s4s6;s5s8;s7;s9;s2s12;s1s13s14;s3s5;s16;s2;s8;s8;s10;s11;s11;s4;s12;s13;s5;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.737044 0.000000 7.741209 5.613308 0.000000 4.867872 5.482435 6.621496 0.000000 6.696752 5.297135 2.328852 4.769034 0.000000 5.531764 4.982527 4.563722 2.219633 2.998478 0.000000 4.141324 3.666574 4.774115 2.230894 3.361076 1.422916 0.000000 6.689654 5.606772 3.584494 3.651259 2.471850 1.476782 2.589736 0.000000 3.618938 4.126922 6.112668 1.376648 4.471726 2.267454 1.396545 3.703055 0.000000 5.863878 5.909149 5.831027 1.369196 4.025165 1.375864 2.260470 2.539348 2.251753 0.000000 7.353535 6.127776 2.903049 4.495068 1.438335 2.530300 3.463468 1.537551 4.545202 3.417718 0.000000 3.647896 2.386068 4.341014 3.557440 3.479219 2.608410 1.408987 3.288261 2.414425 3.655177 3.976931 0.000000 2.361733 3.668429 6.960209 2.518150 5.451259 3.611697 2.453136 4.987771 1.399300 3.621618 5.763276 2.830432 0.000000 2.366238 1.363123 5.442856 4.121303 4.646817 3.812363 2.422375 4.666642 2.763813 4.612566 5.306693 1.399523 2.429833 0.000000 1.341045 2.384334 6.647153 3.722802 5.499763 4.193884 2.800291 5.355548 2.391924 4.597217 6.058525 2.428298 1.397846 1.393443 0.000000 6.974046 5.088846 1.228218 5.871301 1.387993 4.010598 4.104509 3.335453 5.339766 5.205682 2.488540 3.742664 6.142655 4.790846 5.883900 0.000000 6.636650 4.733791 2.392745 6.436147 2.406246 4.917968 4.643764 4.586551 5.707260 6.042170 3.782557 4.018762 6.218995 4.686767 5.748803 1.505332 0.000000 3.361889 1.425821 5.604359 6.259084 5.339693 5.711704 4.466961 6.239710 4.940106 6.656330 6.430790 3.221849 4.467465 2.378191 3.221524 4.967014 4.203724 0.000000 7.525808 6.572221 4.338795 3.990879 3.394696 2.113184 3.409738 1.097613 4.332936 2.711424 2.151609 4.244661 5.679924 5.596296 6.189250 4.258689 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3.854089 2.147701 2.842291 4.695252 3.875248 4.662407 2.087930 2.588873 5.414438 3.834729 3.135912 4.574275 2.990620 2.555238 5.259529 2.702350 5.646962 0.000000 7.410584 5.016824 2.715865 7.556106 3.238665 5.836840 5.530630 5.320113 6.732308 7.089690 4.534208 4.687326 7.190078 5.282821 6.527988 2.154446 1.102879 5.488575 6.279703 4.965771 7.830872 4.578239 5.289169 8.505122 3.883424 8.206427 3.428846 0.000000 7.951931 6.034004 2.813863 7.598922 3.141247 6.071370 5.925438 5.621821 6.960513 7.122869 4.463646 5.396545 7.483979 6.024584 7.040087 2.158624 1.104432 6.354607 6.527011 5.608975 7.749710 4.567961 4.881204 8.462089 4.838927 8.408296 3.288699 1.777063 0.000000 6.169076 4.302874 3.365733 6.260668 2.578977 4.914280 4.444192 4.806729 5.427481 5.996318 4.045422 3.754223 5.809832 4.248614 5.267911 2.213541 1.104038 4.678438 5.855182 4.741067 6.796586 4.498013 4.571364 7.137375 3.324175 6.753811 2.253399 1.797178 1.796239 0.000000 3.904608 2.052701 7.551750 7.492547 6.569175 6.962508 5.657766 7.472255 6.110900 7.920399 7.689379 4.336519 5.479634 3.333726 4.106987 6.572989 5.663129 1.100628 8.520019 7.001043 8.997700 8.300486 8.385987 8.205585 4.311696 6.184099 5.944123 5.364625 6.413424 4.883270 0.000000 2.320916 2.141672 8.464264 6.719534 7.034320 6.745282 5.308746 7.589958 5.335228 7.436652 8.001179 4.242335 4.369730 2.889517 3.008718 7.370966 6.633440 1.102079 8.584014 7.276788 8.522196 8.785193 8.554216 7.265830 4.650773 4.845751 6.244516 6.581304 7.396444 5.694851 1.807172 0.000000 3.081053 2.139540 7.178793 6.418975 5.809178 6.178010 4.849108 6.884960 5.086575 6.965633 6.966812 3.765894 4.403488 2.721405 3.181610 6.027055 5.114685 1.106919 7.955914 6.675841 8.028064 7.731785 7.467172 7.058310 4.044259 5.044915 4.997174 5.170894 5.759360 4.117069 1.807381 1.805899 0.000000 0.5151410 0.2861916 0.1959781 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= 208 208 208 208 208 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8586 LenP2D= 28054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.98D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 208 208 208 208 208 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -862.758305721376 -862.746612853949 0.011692867427 -862.993540079320 -0.246927225371 -862.905866872795 0.087673206525 -863.077211312085 -0.171344439290 -863.089654272738 -0.012442960654 -863.090501693306 -0.000847420568 -863.090724063505 -0.000222370198 -863.090742107517 -0.000018044013 -863.090892095148 -0.000149987631 -863.090891691755 0.000000403393 -863.090892508017 -0.000000816261 -863.090892572512 -0.000000064495 -863.090892611687 -0.000000039174 -863.090892614329 -0.000000002642 -863.090892614454 -0.000000000126 -863.090892614497 -0.000000000043 -863.090892614540 -0.000000000043 -863.090892615 18 8.603785139194e+02 -4.688019628567e+03 1.629791986048e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283806. IVT= 153856 IEndB= 153856 NGot= 4160749568 MDV= 3915162623 LenX= 3915162623 LenY= 3915118082 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.27781701e-01 1.67827245e+00 1.95277630e+00 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 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.043199383 -0.023505563 0.007621736 -0.013134973 -0.021461060 -0.031864801 0.031552024 -0.000292133 -0.045334386 -0.027255816 0.018571564 0.015166360 0.004136071 -0.011881400 0.003681012 0.020518685 0.000162339 -0.007241797 0.008652287 -0.019796514 -0.008592751 0.009354007 0.002500191 -0.010070973 -0.023912211 0.004180399 0.009354037 0.010307681 0.008969416 0.000214399 0.004190458 0.007710325 -0.003994210 0.003474016 0.002169037 -0.000887659 -0.007620064 0.001888672 0.002551254 0.025904222 0.004909740 -0.002396181 0.022630072 0.040653786 0.004840053 -0.029202932 0.008194458 0.039947219 -0.006329012 -0.005538881 0.003045647 0.000439218 -0.010855879 0.009689659 0.004422164 0.004824569 -0.002526995 0.002410736 -0.005120453 -0.003327009 0.004669661 0.002988820 -0.001391739 0.005356896 -0.002089741 -0.003122961 0.001553455 0.007832147 0.002449461 -0.004069062 0.004173450 0.002233562 0.002410643 -0.004956709 -0.002582134 -0.006991661 0.001484905 0.002259655 -0.003677935 -0.002221031 0.001192148 0.001143176 -0.005225388 -0.001873083 0.003717715 -0.004823277 0.005154723 -0.005560909 0.000422778 0.005748176 -0.001812550 -0.003404306 -0.004174015 -0.003591602 -0.000026232 0.009238189 0.009514922 -0.000438028 0.004993403 0.045334386 0.013261075 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -863.114026496836 -863.114034018923 -0.000007522086 -863.114033877535 0.000000141388 -863.114034068589 -0.000000191054 -863.114034081764 -0.000000013174 -863.114034085224 -0.000000003460 -863.114034085418 -0.000000000194 -863.114034085479 -0.000000000060 -863.114034085485 -0.000000000006 -863.114034085 9 8.590225034860e+02 -4.601131531424e+03 1.587182794164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283806. IVT= 153856 IEndB= 153856 NGot= 4160749568 MDV= 3915162623 LenX= 3915162623 LenY= 3915118082 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.279266 -18.788276 -18.718998 -14.056542 -14.018571 -9.993056 -9.992701 -9.972271 -9.954780 -9.944075 -9.943001 -9.929998 -9.926750 -9.919189 -9.914181 -9.912717 -9.909069 -9.895895 -1.106085 -0.961003 -0.932592 -0.910645 -0.835318 -0.783641 -0.741220 -0.698644 -0.691198 -0.668951 -0.649448 -0.631863 -0.590266 -0.579797 -0.549615 -0.528820 -0.516116 -0.506587 -0.471224 -0.463778 -0.451009 -0.441954 -0.415837 -0.413952 -0.407447 -0.404357 -0.399997 -0.393690 -0.389795 -0.386315 -0.377019 -0.369758 -0.360398 -0.353427 -0.345698 -0.332996 -0.328132 -0.319391 -0.313028 -0.310427 -0.298940 -0.280258 -0.257867 -0.248321 -0.210483 -0.195435 -0.191930 -0.186035 -0.059292 -0.021213 -0.010829 0.009042 0.017361 0.038121 0.057673 0.065249 0.088913 0.097228 0.104459 0.109232 0.112723 0.120383 0.124474 0.126747 0.135408 0.138613 0.149733 0.158524 0.159934 0.166521 0.171708 0.174792 0.177901 0.182015 0.182843 0.201137 0.208333 0.220126 0.226990 0.235165 0.239799 0.247282 0.257008 0.259069 0.264249 0.267478 0.272184 0.284959 0.291189 0.300354 0.308181 0.321432 0.324335 0.332785 0.338038 0.352658 0.356414 0.363976 0.368841 0.380281 0.383843 0.389808 0.396684 0.403099 0.409854 0.415272 0.418618 0.425683 0.440214 0.445683 0.452638 0.461981 0.485913 0.504407 0.511063 0.513992 0.527789 0.538375 0.549722 0.567602 0.583159 0.592234 0.604391 0.618654 0.635042 0.661493 0.673653 0.679485 0.713658 0.744278 0.763790 0.791299 0.798793 0.805559 0.811859 0.824471 0.836032 0.862875 0.871725 0.884982 0.908671 0.912775 0.920941 0.938655 0.952500 0.957227 0.966716 0.972317 0.995500 1.030036 1.037240 1.053695 1.070852 1.078607 1.094113 1.113105 1.116364 1.125936 1.132938 1.141728 1.155590 1.166123 1.217161 1.224655 1.239639 1.288708 1.317859 1.362880 1.396554 1.434129 1.445192 1.661629 1.753370 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5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 F 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S 1.13098 0.86134 1.02428 0.92039 1.16087 1.36038 1.39581 0.38427 0.46911 0.50330 1.13233 0.85940 0.94247 0.90834 1.28700 0.97215 1.16873 0.42575 0.18769 0.39904 1.13252 0.85922 0.97175 0.85834 1.03336 1.29903 1.04689 0.26144 0.45933 0.35889 1.15911 0.83118 0.82546 0.72252 1.00384 0.98980 1.13098 0.17051 0.16319 0.40853 1.15919 0.83118 0.82798 0.69234 1.01794 0.96567 1.12216 0.23177 0.11541 0.40847 1.17430 0.81400 0.74384 0.37838 0.89383 0.87964 0.83879 -0.14542 -0.11734 0.16281 1.17430 0.81382 0.74568 0.49590 0.88507 0.91353 0.82905 -0.09251 -0.02121 0.15568 1.17424 0.81419 0.72024 0.68312 0.85958 0.93131 0.89042 0.09510 0.20672 0.15191 1.17429 0.81399 0.75577 0.31062 0.93448 0.81372 0.85459 -0.09103 -0.00271 0.15023 1.17435 0.81415 0.75117 0.53238 0.79939 0.96400 0.83282 0.13983 0.18930 0.23224 1.17432 0.81426 0.73270 0.62798 0.92891 0.80549 0.89829 0.14277 0.08689 0.15331 1.17431 0.81397 0.74399 0.57847 0.90089 0.91418 0.82011 0.20608 0.15784 0.24825 1.17425 0.81416 0.73936 0.55855 0.91925 0.89768 0.84369 0.13443 0.15107 0.24850 1.17438 0.81403 0.76320 0.33438 0.92421 0.77793 0.84928 -0.00417 0.00661 0.18829 1.17447 0.81394 0.77140 0.34780 0.71000 0.89675 0.88972 0.03053 -0.04863 0.17312 1.17460 0.81426 0.79609 0.22416 0.82935 0.87095 0.76478 0.06311 0.07818 0.13960 1.17420 0.81433 0.72734 0.70798 0.91657 0.89391 0.92422 0.19803 0.18477 0.22586 1.17438 0.81433 0.74952 0.68537 0.92497 0.83314 0.86869 0.17120 0.14021 0.15388 0.51155 0.27614 0.51082 0.26043 0.51423 0.21436 0.50650 0.23198 0.51399 0.26922 0.49312 0.19660 0.50945 0.21117 0.50824 0.23509 0.49400 0.18045 0.50438 0.24192 0.50421 0.24610 0.51050 0.27628 0.51368 0.25132 0.51159 0.24094 0.51244 0.27596 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 33 F O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.210734 -0.282904 -0.280774 -0.405148 -0.372106 0.377173 0.100704 -0.526818 0.286047 -0.429618 -0.364915 -0.558082 -0.480947 0.171862 0.240902 0.244920 -0.767207 -0.515684 0.212309 0.228744 0.271414 0.261512 0.216793 0.310289 0.279386 0.256664 0.325546 0.253694 0.249681 0.213223 0.235002 0.247473 0.211600 0.00000 -1.32487733e+00 1.42747904e+00 1.19700998e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3675 3.6283 3.0425 5.8105 -132.3634 -81.9575 -105.9675 4.9790 -1.3819 -1.2048 -25.6006 24.8053 0.7953 4.9790 -1.3819 -1.2048 -189.9266 39.7602 -25.6638 -48.2207 64.1980 11.5603 -8.6783 2.4176 20.5645 -17.3552 -5028.6756 -2001.7390 -350.7348 188.1979 60.0704 -13.9178 97.5534 5.7217 45.0693 -996.6385 -725.2178 -465.9341 -5.7101 -30.9491 -35.8046 0 -863.1140341 4.718E-9 1.357E-5 -19.0333956,18.4421334,0.5912622,3.7017612,-1.0274269,-0.895747 C01 [X(C13H15F1N2O2)] -1.3248773 1.427479 1.19701 @ -0.000026885 -0.000026397 0.000017041 -0.000028184 -0.000030247 -0.000029177 0.000049637 0.000002661 -0.000019858 0.000003642 -0.000009768 0.000008038 -0.000004899 -0.000006457 -0.000013211 -0.000008209 0.000009686 0.000008316 0.000010742 -0.000004062 0.000016544 -0.000002633 0.000002391 -0.000001838 0.000004458 -0.000003123 -0.000003259 -0.000006592 0.000004538 -0.000019038 0.000002204 -0.000005734 -0.000007239 -0.000012923 -0.000003371 0.000020978 -0.000015492 -0.000004293 0.000002231 0.000028297 0.000018596 0.000011894 0.000030635 0.000032450 -0.000012687 -0.000053149 0.000004340 0.000025421 0.000005002 0.000010842 -0.000003507 0.000015589 0.000008467 0.000010959 0.000001459 0.000006481 0.000011538 -0.000003936 0.000005639 -0.000004082 0.000007112 -0.000001545 0.000006099 -0.000003712 0.000000419 -0.000010147 0.000008214 0.000002300 -0.000000600 -0.000002436 0.000000071 -0.000002573 -0.000003490 -0.000002156 -0.000008907 0.000000073 -0.000003602 0.000004591 -0.000005166 -0.000003285 -0.000000645 0.000002111 -0.000000986 -0.000008389 0.000006188 -0.000002009 -0.000008492 0.000002901 0.000002259 0.000002567 -0.000000539 -0.000001778 -0.000002675 -0.000006174 0.000000759 0.000003407 0.000006151 -0.000003086 0.000006699 235.14970319999986 AuxInfo=1/0/N:17,18,8,11,12,13,10,16,6,7,15,9,14,1,5,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:33FOO1NNC3C3CC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s7;s4s6;s5s8;s7;s9;s2s12;s1s13s14;s3s5;s16;s2;s8;s8;s10;s11;s11;s4;s12;s13;s5;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000043922 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H15FN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.14970319999986 0 1 AuxInfo=1/0/N:17,18,8,11,12,13,10,16,6,7,15,9,14,1,5,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:33FOO1NNC3C3CC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s7;s4s6;s5s8;s7;s9;s2s12;s1s13s14;s3s5;s16;s2;s8;s8;s10;s11;s11;s4;s12;s13;s5;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32030.inp" -scrdir="/scratch/" chk=000043922-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 000043922 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 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000206 0.000040 0.077506 0.030147 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.000798e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1291.8121861370 210 492 210 66 66 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 33 33 33 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 0 235.14970319999986 AuxInfo=1/0/N:17,18,8,11,12,13,10,16,6,7,15,9,14,1,5,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:33FOO1NNC3C3CC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s7;s4s6;s5s8;s7;s9;s2s12;s1s13s14;s3s5;s16;s2;s8;s8;s10;s11;s11;s4;s12;s13;s5;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.917436 0.000000 8.696284 6.583632 0.000000 4.946122 5.597641 7.168281 0.000000 6.797976 5.233260 2.331200 4.934706 0.000000 5.643915 5.034607 5.091501 2.293992 3.079894 0.000000 4.219124 3.707067 5.498080 2.286250 3.401647 1.457439 0.000000 6.837617 5.655898 4.016528 3.758376 2.519947 1.511465 2.659978 0.000000 3.679430 4.229397 6.804907 1.397408 4.582045 2.336658 1.441160 3.809100 0.000000 5.950565 5.977858 6.251922 1.404156 4.171179 1.396115 2.283248 2.596595 2.280674 0.000000 7.462195 6.118124 2.868174 4.608086 1.469127 2.570993 3.497356 1.555713 4.627144 3.508767 0.000000 3.731707 2.397230 5.248230 3.621872 3.447679 2.643128 1.419848 3.353350 2.466579 3.688062 3.983503 0.000000 2.404895 3.796606 7.727126 2.551783 5.545482 3.686047 2.495023 5.098161 1.410787 3.666320 5.840962 2.880978 0.000000 2.454039 1.404868 6.368880 4.201643 4.623531 3.869623 2.450939 4.746549 2.826882 4.667466 5.324460 1.409777 2.496069 0.000000 1.416885 2.511074 7.501593 3.746099 5.521473 4.231439 2.802746 5.428272 2.391256 4.615429 6.086296 2.441170 1.399500 1.431217 0.000000 7.545765 5.574593 1.269674 6.279036 1.388208 4.371753 4.556254 3.617472 5.800538 5.535927 2.507051 4.254236 6.628827 5.296210 6.377390 0.000000 7.163491 5.095742 2.451707 6.872579 2.465038 5.248169 5.029043 4.814314 6.154980 6.400449 3.858373 4.403271 6.691583 5.089610 6.197989 1.527897 0.000000 2.868522 1.477769 7.448613 6.539651 6.151666 6.237525 4.863330 6.924474 5.152327 7.078939 7.206614 3.654760 4.432011 2.478382 3.065050 6.373466 5.581581 0.000000 7.700060 6.658764 4.643392 4.098019 3.440391 2.154448 3.503416 1.106953 4.453189 2.763096 2.162153 4.344498 5.811136 5.713388 6.290371 4.466838 5.781339 7.963597 0.000000 6.776802 5.223420 3.863871 4.408684 2.772361 2.160495 2.865897 1.106455 4.187085 3.413818 2.175539 3.137552 5.329720 4.524217 5.416334 3.562693 4.684161 6.574671 1.776949 0.000000 6.984394 7.055915 6.669281 2.173805 4.739823 2.247939 3.352823 3.004860 3.306497 1.088804 3.811546 4.739272 4.648682 5.754805 5.675415 6.093696 7.100701 8.163609 2.780647 3.933770 0.000000 8.411986 6.820303 2.357982 5.635526 2.069373 3.515501 4.468597 2.199398 5.667531 4.455422 1.104251 4.811266 6.877837 6.169732 7.047061 2.528036 4.042049 7.931578 2.484395 2.500711 4.629371 0.000000 7.808986 6.808623 3.591307 4.458922 2.119366 2.825424 3.875958 2.186433 4.737213 3.343637 1.108188 4.610861 5.994666 5.880644 6.438955 3.209798 4.460805 7.812847 2.493813 3.088895 3.430116 1.793494 0.000000 5.289800 6.364579 8.112919 1.017175 5.862085 3.269558 3.270913 4.687476 2.154403 2.159057 5.498241 4.551438 2.918416 4.962573 4.266903 7.219147 7.786059 7.202844 4.905500 5.379817 2.554201 6.518938 5.222146 0.000000 4.601921 2.572918 4.463039 4.490379 3.047955 3.004412 2.204202 3.199264 3.475018 4.273742 3.685485 1.094032 3.974458 2.152031 3.425477 3.581786 3.769498 3.881941 4.227376 2.705407 5.240904 4.318567 4.516774 5.468613 0.000000 2.609753 4.670849 8.747649 2.930734 6.519368 4.547723 3.504509 6.018817 2.212669 4.247814 6.762689 3.973901 1.093731 3.473921 2.161762 7.635565 7.671805 5.104336 6.643922 6.325269 5.104089 7.822983 6.803050 2.915840 5.066874 0.000000 5.907658 4.588117 3.233722 4.354168 1.021902 2.845184 2.814332 2.820137 3.855925 3.854089 2.147701 2.842292 4.695252 3.875248 4.662407 2.087930 2.588873 5.414438 3.834729 3.135912 4.574276 2.990620 2.555238 5.259529 2.702351 5.646962 0.000000 7.410584 5.016824 2.715866 7.556107 3.238666 5.836841 5.530630 5.320113 6.732309 7.089690 4.534208 4.687326 7.190078 5.282821 6.527989 2.154446 1.102879 5.488575 6.279704 4.965771 7.830872 4.578239 5.289169 8.505122 3.883424 8.206427 3.428846 0.000000 7.951931 6.034003 2.813864 7.598922 3.141247 6.071370 5.925437 5.621821 6.960512 7.122869 4.463646 5.396544 7.483978 6.024584 7.040086 2.158624 1.104432 6.354606 6.527012 5.608974 7.749709 4.567961 4.881204 8.462088 4.838926 8.408296 3.288699 1.777063 0.000000 6.169076 4.302874 3.365733 6.260669 2.578977 4.914281 4.444192 4.806730 5.427482 5.996318 4.045422 3.754223 5.809832 4.248614 5.267912 2.213541 1.104038 4.678439 5.855182 4.741067 6.796586 4.498013 4.571364 7.137376 3.324175 6.753812 2.253399 1.797178 1.796238 0.000000 3.904608 2.052701 7.551750 7.492547 6.569175 6.962508 5.657767 7.472255 6.110901 7.920398 7.689379 4.336519 5.479635 3.333727 4.106987 6.572990 5.663129 1.100628 8.520019 7.001042 8.997701 8.300486 8.385987 8.205585 4.311695 6.184100 5.944123 5.364625 6.413424 4.883270 0.000000 2.320916 2.141671 8.464264 6.719534 7.034319 6.745283 5.308746 7.589958 5.335228 7.436652 8.001178 4.242335 4.369730 2.889518 3.008718 7.370966 6.633440 1.102078 8.584015 7.276788 8.522196 8.785193 8.554216 7.265830 4.650773 4.845751 6.244516 6.581304 7.396443 5.694851 1.807172 0.000000 3.081053 2.139539 7.178793 6.418975 5.809178 6.178011 4.849108 6.884960 5.086575 6.965633 6.966811 3.765894 4.403489 2.721405 3.181610 6.027055 5.114685 1.106919 7.955915 6.675840 8.028064 7.731784 7.467172 7.058310 4.044258 5.044916 4.997174 5.170894 5.759359 4.117070 1.807381 1.805899 0.000000 C13H15FN2O2 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 0 235.14970319999986 AuxInfo=1/0/N:17,18,8,11,12,13,10,16,6,7,15,9,14,1,5,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:33FOO1NNC3C3CC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s7;s4s6;s5s8;s7;s9;s2s12;s1s13s14;s3s5;s16;s2;s8;s8;s10;s11;s11;s4;s12;s13;s5;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5151410 0.2861916 0.1959781 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= 9591 NPrTT= 49251 LenC2= 8586 LenP2D= 28054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.98D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 208 208 208 208 208 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -862.804965864016 -862.695244856777 0.109721007239 -862.986535166078 -0.291290309302 -862.916246506499 0.070288659579 -863.077730367211 -0.161483860712 -863.112362780813 -0.034632413602 -863.113301890449 -0.000939109636 -863.113739177800 -0.000437287352 -863.113790201405 -0.000051023604 -863.113793235354 -0.000003033950 -863.114007532059 -0.000214296705 -863.114007677006 -0.000000144948 -863.114007831849 -0.000000154842 -863.114007937096 -0.000000105248 -863.114007945837 -0.000000008740 -863.114007946771 -0.000000000935 -863.114007946855 -0.000000000084 -863.114007946876 -0.000000000020 -863.114007946894 -0.000000000019 -863.114007947 19 8.590226073778e+02 -4.601131708341e+03 1.587182906880e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250284154. IVT= 154204 IEndB= 154204 NGot= 4160749568 MDV= 3915162275 LenX= 3915162275 LenY= 3915117734 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 4160749024 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139730. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.50D-15 1.00D-09 XBig12= 4.13D+02 9.52D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.50D-15 1.00D-09 XBig12= 1.13D+02 1.38D+00. 99 vectors produced by pass 2 Test12= 9.50D-15 1.00D-09 XBig12= 8.50D-01 6.28D-02. 99 vectors produced by pass 3 Test12= 9.50D-15 1.00D-09 XBig12= 2.43D-04 1.28D-03. 71 vectors produced by pass 4 Test12= 9.50D-15 1.00D-09 XBig12= 3.30D-08 1.43D-05. 10 vectors produced by pass 5 Test12= 9.50D-15 1.00D-09 XBig12= 2.49D-12 1.63D-07. 2 vectors produced by pass 6 Test12= 9.50D-15 1.00D-09 XBig12= 1.15D-15 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 479 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.775 -17.910 202.177 -18.439 -11.635 98.022 347.483 -38.519 385.723 -56.534 -51.902 174.469 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1651.300S 2017-05-11T16:08:49.000+02:00 -24.27928 -18.78829 -18.71899 -14.05654 -14.01855 -9.99306 -9.99269 -9.97228 -9.95478 -9.94408 -9.94300 -9.92999 -9.92675 -9.91918 -9.91418 -9.91272 -9.90907 -9.89589 -1.10609 -0.96101 -0.93258 -0.91065 -0.83531 -0.78363 -0.74122 -0.69864 -0.69120 -0.66895 -0.64945 -0.63186 -0.59027 -0.57980 -0.54961 -0.52882 -0.51611 -0.50659 -0.47122 -0.46378 -0.45101 -0.44196 -0.41583 -0.41395 -0.40745 -0.40436 -0.39999 -0.39369 -0.38980 -0.38631 -0.37702 -0.36976 -0.36040 -0.35342 -0.34570 -0.33300 -0.32813 -0.31939 -0.31303 -0.31043 -0.29893 -0.28026 -0.25787 -0.24833 -0.21047 -0.19544 -0.19192 -0.18604 -0.05929 -0.02122 -0.01082 0.00904 0.01735 0.03812 0.05767 0.06525 0.08890 0.09722 0.10446 0.10923 0.11273 0.12038 0.12448 0.12675 0.13542 0.13861 0.14973 0.15852 0.15993 0.16651 0.17170 0.17479 0.17790 0.18202 0.18283 0.20113 0.20832 0.22012 0.22699 0.23516 0.23980 0.24728 0.25699 0.25908 0.26426 0.26748 0.27217 0.28497 0.29119 0.30037 0.30818 0.32145 0.32434 0.33281 0.33804 0.35268 0.35642 0.36399 0.36884 0.38031 0.38387 0.38981 0.39670 0.40311 0.40985 0.41527 0.41862 0.42568 0.44020 0.44568 0.45264 0.46197 0.48589 0.50441 0.51109 0.51399 0.52776 0.53836 0.54974 0.56761 0.58318 0.59223 0.60438 0.61867 0.63504 0.66151 0.67367 0.67949 0.71367 0.74427 0.76379 0.79128 0.79880 0.80556 0.81186 0.82445 0.83604 0.86287 0.87172 0.88497 0.90866 0.91278 0.92095 0.93866 0.95250 0.95722 0.96674 0.97232 0.99552 1.03003 1.03724 1.05366 1.07085 1.07861 1.09413 1.11311 1.11636 1.12594 1.13295 1.14174 1.15558 1.16613 1.21715 1.22465 1.23966 1.28870 1.31786 1.36288 1.39655 1.43415 1.44520 1.66165 1.75335 1.93391 22.27314 22.39865 22.48236 22.51198 22.55452 22.56417 22.56759 22.61344 22.63268 22.65445 22.70008 22.73329 22.79126 31.47511 31.48143 41.55501 41.55701 52.98890 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 33 F O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.210708 -0.282804 -0.280834 -0.405189 -0.372080 0.377230 0.100701 -0.526994 0.286174 -0.429525 -0.364968 -0.557987 -0.480835 0.171502 0.240898 0.245057 -0.767255 -0.515869 0.212337 0.228788 0.271391 0.261534 0.216780 0.310297 0.279356 0.256634 0.325519 0.253700 0.249688 0.213234 0.235021 0.247547 0.211659 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F O O N N C C C C C C C C C C C C C -0.210708 -0.282804 -0.280834 -0.094892 -0.046561 0.377230 0.100701 -0.085870 0.286174 -0.158133 0.113345 -0.278631 -0.224201 0.171502 0.240898 0.245057 -0.050633 0.178358 0.00000 1.24620750e+00 1.46160664e+00 -1.23967030e+00 1.90775344e+02 -1.79101875e+01 2.02177498e+02 -1.84390326e+01 -1.16350308e+01 9.80215714e+01 -9.8537 -7.0373 -2.2279 -0.0008 -0.0007 -0.0004 18.9129 30.4054 37.3561 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 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|A|A|A 17.9387 30.3768 37.2883 41.2829 72.9012 82.1098 97.8603 119.0588 152.3140 182.2873 188.6453 235.3200 247.3917 288.4024 304.1482 349.2746 358.4997 375.6421 421.2608 425.6900 445.6071 454.0193 481.4627 509.2654 571.7769 582.8087 604.7586 617.5415 626.0035 637.6767 680.6898 704.7331 742.6847 776.7530 790.3328 802.6225 818.8712 832.5829 880.1026 910.6534 944.3518 955.4788 988.2832 1036.0646 1041.5194 1046.6144 1085.0454 1104.1506 1109.1917 1115.4460 1149.2507 1176.5026 1193.5470 1218.1332 1230.7774 1241.0166 1262.7909 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1.0777 1.0810 0.0009 0.0025 0.0021 0.0040 0.0045 0.0114 0.0172 0.0217 0.0753 0.0418 0.0576 0.1127 0.1453 0.1945 0.1890 0.3825 0.4688 0.4657 0.3496 0.3197 0.3363 0.6281 0.4607 0.1916 0.3991 0.6683 0.7883 0.3506 1.0993 0.8197 1.1928 1.9458 1.2875 1.7080 0.8191 0.7242 1.1614 0.6255 0.6531 1.4936 1.9326 1.6471 1.0191 1.1660 1.4686 1.7055 1.4920 2.5961 1.0087 1.2273 1.0687 1.2609 1.5629 1.1548 1.2318 2.4819 1.8466 1.8916 1.6387 2.5661 1.4452 6.3136 1.4300 2.6663 2.0676 1.3078 1.4097 1.4826 1.4719 3.1686 1.4709 3.1648 1.4284 2.4305 9.5214 9.8851 9.5248 12.2317 5.4064 5.5763 5.5864 5.4708 6.0276 6.1003 6.1716 6.1904 6.2366 6.3595 6.4335 6.4599 6.7143 7.9715 8.3232 0.8823 3.3211 1.9861 15.0416 1.3976 4.0384 0.1424 7.2926 2.6914 1.2965 4.0328 3.2049 0.3755 2.0222 4.8484 0.0793 4.2157 4.3098 6.1203 14.5703 1.0503 4.6743 18.0625 86.6458 90.1545 12.7735 1.1045 74.5866 8.1902 2.8276 4.0248 11.6467 5.2920 2.0068 23.8966 18.6838 23.8089 23.9895 31.8442 2.2527 31.4441 43.6139 6.3833 16.4120 25.5431 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