Gaussian 09 GINC-KIMIK2034 CBGUSER 000193913 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 192.1298999999999 0 1 AuxInfo=1/0/N:12,13,14,15,8,6,7,5,11,10,9,4,3,2,1/E:(1,2,3)/CRV:9.3,10.3,14.1,15.1/rA:35O1O1NNCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6s7;;s1s3s9;s2s4s5;s9;s9;s9;s4;s5;s6;s6;s7;s7;s8;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13708.inp" -scrdir="/scratch/" chk=000193913.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000193913 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 16 16 14 14 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 1 1 1 1 1 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 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 1.0078250 0 0 2 2 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 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 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 R35 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 10 11 5 7 10 11 15 32 6 11 16 8 17 18 8 19 20 21 22 10 12 13 14 23 24 25 26 27 28 29 30 31 33 34 35 1.2322 1.2231 1.4912 1.4903 1.391 1.3822 1.4757 1.0295 1.5402 1.5528 1.1215 1.5388 1.1029 1.11 1.5382 1.1133 1.116 1.1074 1.1018 1.5518 1.5334 1.5376 1.5337 1.0963 1.0976 1.0968 1.0976 1.0985 1.0932 1.0973 1.0965 1.0993 1.1087 1.1026 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 A63 A64 A65 A66 5 5 7 11 11 15 3 3 3 6 6 11 5 5 5 8 8 17 3 3 3 8 8 19 6 6 6 7 7 21 10 10 10 12 12 13 1 1 3 2 2 4 9 9 9 23 23 24 9 9 9 26 26 27 9 9 9 29 29 30 4 4 4 33 33 34 3 3 3 4 4 4 5 5 5 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 10 10 15 32 32 6 11 16 11 16 16 8 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 12 13 14 13 14 14 3 9 9 4 5 5 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 33 34 35 34 35 35 111.2238 120.8996 127.5172 120.8617 121.6575 117.0804 105.1538 110.5018 109.8133 110.5609 111.8307 108.9447 106.16 110.6102 110.9263 111.338 110.8101 107.0534 106.1868 109.565 109.8384 111.8376 111.7241 107.6819 106.5201 109.9202 111.4802 110.5327 111.6814 106.7475 109.7353 107.0703 109.4344 109.3042 111.8375 109.3396 117.3158 121.3064 121.3683 122.3883 122.6597 114.8654 112.9744 111.3679 110.8307 107.2743 107.0743 107.0199 111.4312 111.343 111.6447 105.9125 108.122 108.1406 111.3726 110.88 112.6062 107.0646 107.464 107.1809 110.6374 110.177 111.0503 107.9857 107.9501 108.9515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 7 7 7 10 10 10 5 5 5 10 10 10 5 5 7 7 15 15 32 32 11 11 11 32 32 32 3 3 3 11 11 11 16 16 16 3 3 6 6 16 16 5 5 5 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 12 12 13 13 14 14 10 10 10 13 13 13 14 14 14 10 10 10 12 12 12 14 14 14 10 10 10 12 12 12 13 13 13 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 11 11 11 11 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 6 11 16 6 11 16 8 19 20 8 19 20 1 9 1 9 2 5 2 5 33 34 35 33 34 35 8 17 18 8 17 18 8 17 18 2 4 2 4 2 4 7 21 22 7 21 22 7 21 22 6 21 22 6 21 22 6 21 22 1 3 1 3 1 3 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 -15.4656 103.8571 -135.9351 158.1484 -82.5289 37.6789 2.9116 -118.0343 123.8729 -170.1774 68.8767 -49.2161 4.3814 -176.7253 176.8703 -4.2364 3.4415 -179.8621 175.9662 -7.3375 -5.7091 -125.0446 114.1468 -178.5644 62.1001 -58.7085 21.7271 -99.1848 142.1787 -97.5562 141.5319 22.8955 140.8568 19.9449 -98.6915 -110.5032 72.8104 5.4943 -171.192 128.7696 -47.9167 -20.2755 99.5005 -142.3369 100.1661 -140.0579 -21.8954 -140.8024 -21.0264 97.1361 10.9363 -108.4421 132.8703 130.407 11.0286 -107.6589 -108.8028 131.8188 13.1312 119.9488 -58.9003 1.4227 -177.4265 -116.9826 64.1683 64.8994 -55.9116 -174.9342 -177.9648 61.2242 -57.7983 -56.7405 -177.5515 63.426 60.4807 -57.5276 -178.5045 -58.325 -176.3333 62.6897 178.9475 60.9393 -60.0377 58.2971 177.4113 -62.5028 -179.8899 -60.7757 59.3103 -58.6861 60.4281 -179.4859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 210 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 8024 LenP2D= 26627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.18D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00193 0.00280 0.00316 0.00387 0.00510 0.00594 0.00713 0.01020 0.01301 0.01764 0.02563 0.02858 0.03332 0.03921 0.04602 0.04950 0.05034 0.05092 0.05224 0.05333 0.05404 0.05478 0.05517 0.05599 0.05668 0.05711 0.05765 0.05959 0.06261 0.06363 0.06547 0.06785 0.06936 0.07179 0.07355 0.07564 0.08339 0.09316 0.10861 0.15023 0.15402 0.15612 0.15790 0.15881 0.15971 0.15982 0.15998 0.16002 0.16007 0.16043 0.16068 0.16082 0.16158 0.16724 0.17173 0.19417 0.21320 0.22107 0.25131 0.25496 0.26099 0.26783 0.27339 0.27492 0.27743 0.28710 0.28819 0.28927 0.30571 0.31438 0.31811 0.31991 0.32230 0.32550 0.32611 0.32758 0.32957 0.33390 0.33435 0.33458 0.33583 0.33859 0.33885 0.33943 0.33957 0.33987 0.34066 0.34178 0.34302 0.34438 0.35084 0.41869 0.43457 0.47963 0.54995 0.70066 0.80486 0.92264 RFO step: Lambda=-2.98891278D-08. 1 2 3 0.00101026 0.00000132 0.00000000 0.00000127 0.00000009 0.00000009 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 R35 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 A59 A60 A61 A62 A63 A64 A65 A66 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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.43460 2.40554 2.84451 2.82531 2.61209 2.59722 2.76914 1.95885 2.90706 2.95200 2.08766 2.92378 2.08884 2.08008 2.92956 2.08270 2.09030 2.08401 2.08413 2.94789 2.94215 2.93397 2.94738 2.08192 2.08925 2.08901 2.08696 2.08110 2.08986 2.08776 2.08962 2.08788 2.08251 2.08926 2.09093 1.93474 2.07714 2.26741 2.13795 2.02425 2.11590 1.80371 1.95750 1.87868 1.95078 1.98371 1.88854 1.80145 1.91890 1.93913 1.94068 1.94991 1.91174 1.82157 1.93514 1.92643 1.94237 1.94554 1.89279 1.82179 1.89886 1.97482 1.92452 1.94690 1.89581 1.99033 1.87849 1.88764 1.88366 1.92705 1.89414 2.06947 2.08305 2.12901 2.17025 2.13366 1.97915 1.97461 1.94563 1.89629 1.89567 1.87010 1.87764 1.93883 1.93971 1.90740 1.87456 1.89457 1.90789 1.93035 1.91085 1.96524 1.88611 1.88871 1.88027 1.88764 1.93583 1.94257 1.90303 1.90026 1.89391 -0.35060 1.75328 -2.45450 2.70552 -1.47378 0.60162 -0.04562 -2.13866 2.04673 -3.08973 1.10042 -0.99738 0.14055 -2.93888 -3.10524 0.09852 0.02976 -3.12822 3.06429 -0.09369 -0.06886 -2.15492 2.01780 -3.09788 1.09925 -1.01122 0.60049 -1.47126 2.69272 -1.50797 2.70348 0.58427 2.63130 0.55956 -1.55965 -1.90253 1.25507 0.11387 -3.01172 2.31106 -0.81453 -0.63881 1.41563 -2.75881 1.41772 -2.81102 -0.70228 -2.72363 -0.66918 1.43956 0.42332 -1.61341 2.56169 2.51149 0.47476 -1.63332 -1.65611 2.59034 0.48226 2.32282 -0.88141 0.23378 -2.97044 -1.80945 1.26951 1.34021 -0.80236 -2.86852 -2.85686 1.28375 -0.78241 -0.78917 -2.93174 1.28528 1.15015 -0.93594 -3.04304 -1.00541 -3.09150 1.08458 -3.09404 1.10306 -1.00405 1.00390 3.08039 -1.11163 -3.09049 -1.01400 1.07717 -1.02920 1.04728 3.13845 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00005 -0.00001 -0.00004 0.00000 -0.00001 0.00001 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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-0.00001 -0.00002 -0.00006 -0.00001 -0.00004 -0.00002 -0.00001 0.00001 0.00004 -0.00004 0.00004 -0.00011 0.00005 -0.00006 0.00006 0.00001 0.00007 0.00001 0.00010 -0.00011 -0.00012 0.00012 0.00000 0.00009 0.00007 0.00011 0.00019 0.00017 0.00021 0.00004 0.00004 0.00005 -0.00008 -0.00009 -0.00007 -0.00023 -0.00024 -0.00010 -0.00011 0.00028 0.00015 -0.00026 -0.00039 0.00246 0.00254 0.00255 0.00302 0.00310 0.00311 -0.00016 -0.00011 0.00002 -0.00012 -0.00006 0.00007 -0.00019 -0.00014 -0.00001 0.00047 0.00059 0.00043 0.00055 0.00047 0.00059 0.00019 0.00015 0.00024 0.00013 0.00009 0.00018 -0.00003 -0.00006 0.00002 -0.00016 -0.00017 -0.00023 -0.00012 -0.00013 -0.00020 -0.00018 -0.00019 -0.00025 0.00059 0.00061 0.00051 0.00053 0.00068 0.00070 -0.00026 -0.00027 -0.00021 -0.00022 -0.00023 -0.00016 -0.00018 -0.00018 -0.00012 0.00079 0.00077 0.00072 0.00055 0.00052 0.00048 0.00046 0.00043 0.00039 0.00053 0.00057 0.00065 0.00072 0.00076 0.00084 0.00075 0.00079 0.00087 2.43463 2.40554 2.84460 2.82529 2.61212 2.59725 2.76914 1.95881 2.90703 2.95196 2.08764 2.92380 2.08888 2.08008 2.92958 2.08271 2.09031 2.08400 2.08411 2.94785 2.94206 2.93394 2.94748 2.08192 2.08927 2.08901 2.08698 2.08110 2.08986 2.08775 2.08961 2.08787 2.08251 2.08929 2.09091 1.93476 2.07717 2.26737 2.13795 2.02427 2.11583 1.80370 1.95747 1.87867 1.95079 1.98371 1.88859 1.80156 1.91882 1.93924 1.94062 1.94996 1.91162 1.82162 1.93516 1.92643 1.94234 1.94553 1.89277 1.82178 1.89889 1.97477 1.92448 1.94689 1.89589 1.99057 1.87841 1.88739 1.88364 1.92713 1.89414 2.06957 2.08295 2.12901 2.17020 2.13370 1.97917 1.97474 1.94562 1.89627 1.89562 1.87010 1.87760 1.93881 1.93969 1.90740 1.87460 1.89453 1.90792 1.93023 1.91090 1.96518 1.88617 1.88872 1.88033 1.88765 1.93593 1.94245 1.90291 1.90038 1.89392 -0.35051 1.75335 -2.45439 2.70571 -1.47361 0.60184 -0.04558 -2.13862 2.04678 -3.08981 1.10033 -0.99745 0.14031 -2.93912 -3.10534 0.09840 0.03004 -3.12808 3.06403 -0.09408 -0.06640 -2.15238 2.02035 -3.09486 1.10235 -1.00811 0.60032 -1.47136 2.69274 -1.50808 2.70342 0.58433 2.63111 0.55942 -1.55966 -1.90207 1.25566 0.11429 -3.01117 2.31152 -0.81394 -0.63862 1.41578 -2.75857 1.41785 -2.81092 -0.70210 -2.72366 -0.66925 1.43958 0.42316 -1.61359 2.56146 2.51137 0.47463 -1.63351 -1.65629 2.59015 0.48201 2.32341 -0.88080 0.23430 -2.96991 -1.80877 1.27021 1.33995 -0.80263 -2.86873 -2.85708 1.28353 -0.78257 -0.78934 -2.93192 1.28516 1.15094 -0.93517 -3.04231 -1.00486 -3.09098 1.08506 -3.09358 1.10349 -1.00365 1.00443 3.08096 -1.11098 -3.08976 -1.01323 1.07801 -1.02845 1.04808 3.13932 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000008 0.006470 0.001010 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.143448e-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 R32 R33 R34 R35 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 10 11 5 7 10 11 15 32 6 11 16 8 17 18 8 19 20 21 22 10 12 13 14 23 24 25 26 27 28 29 30 31 33 34 35 1.2883 1.273 1.5053 1.4951 1.3823 1.3744 1.4654 1.0366 1.5383 1.5621 1.1047 1.5472 1.1054 1.1007 1.5503 1.1021 1.1061 1.1028 1.1029 1.56 1.5569 1.5526 1.5597 1.1017 1.1056 1.1055 1.1044 1.1013 1.1059 1.1048 1.1058 1.1049 1.102 1.1056 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 A60 A61 A62 A63 A64 A65 A66 5 5 7 11 11 15 3 3 3 6 6 11 5 5 5 8 8 17 3 3 3 8 8 19 6 6 6 7 7 21 10 10 10 12 12 13 1 1 3 2 2 4 9 9 9 23 23 24 9 9 9 26 26 27 9 9 9 29 29 30 4 4 4 33 33 34 3 3 3 4 4 4 5 5 5 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 10 10 15 32 32 6 11 16 11 16 16 8 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 12 13 14 13 14 14 3 9 9 4 5 5 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 33 34 35 34 35 35 110.8524 119.0116 129.9128 122.4954 115.9809 121.2324 103.3452 112.1566 107.6406 111.7715 113.6584 108.2051 103.2156 109.9446 111.104 111.1931 111.7214 109.5345 104.3685 110.8753 110.3761 111.2894 111.4713 108.4487 104.3807 108.7966 113.1489 110.267 111.5494 108.6222 114.0372 107.6293 108.1538 107.9257 110.4119 108.5261 118.5721 119.3498 121.9835 124.3463 122.2498 113.397 113.1368 111.4765 108.6494 108.6141 107.1491 107.5806 111.0869 111.1371 109.2858 107.4046 108.5509 109.3139 110.6008 109.4839 112.6002 108.0661 108.2154 107.7313 108.154 110.9151 111.3008 109.0355 108.8767 108.5132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 7 7 7 10 10 10 5 5 5 10 10 10 5 5 7 7 15 15 32 32 11 11 11 32 32 32 3 3 3 11 11 11 16 16 16 3 3 6 6 16 16 5 5 5 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 12 12 13 13 14 14 10 10 10 13 13 13 14 14 14 10 10 10 12 12 12 14 14 14 10 10 10 12 12 12 13 13 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 11 11 11 11 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 6 11 16 6 11 16 8 19 20 8 19 20 1 9 1 9 2 5 2 5 33 34 35 33 34 35 8 17 18 8 17 18 8 17 18 2 4 2 4 2 4 7 21 22 7 21 22 7 21 22 6 21 22 6 21 22 6 21 22 1 3 1 3 1 3 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 -20.088 100.4555 -140.6324 155.015 -84.4415 34.4705 -2.6137 -122.5362 117.2689 -177.0282 63.0492 -57.1456 8.0527 -168.3855 -177.9172 5.6446 1.7052 -179.234 175.5712 -5.3681 -3.9456 -123.4679 115.6115 -177.4956 62.9822 -57.9384 34.4053 -84.2968 154.2815 -86.4 154.8979 33.4761 150.7623 32.0602 -89.3616 -109.007 71.91 6.5241 -172.559 132.4139 -46.6692 -36.6014 81.1097 -158.0684 81.2294 -161.0596 -40.2376 -156.0525 -38.3415 82.4805 24.2544 -92.4418 146.7741 143.898 27.2018 -93.5823 -94.8884 148.4154 27.6313 133.0875 -50.5012 13.3948 -170.1939 -103.6737 72.7376 76.7883 -45.9718 -164.3544 -163.6861 73.5537 -44.8288 -45.216 -167.9762 73.6413 65.8989 -53.6252 -174.3533 -57.6059 -177.13 62.1419 -177.2753 63.2005 -57.5276 57.5194 176.4935 -63.6917 -177.0719 -58.0978 61.7171 -58.9691 60.005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 192.1298999999999 AuxInfo=1/0/N:12,13,14,15,8,6,7,5,11,10,9,4,3,2,1/E:(1,2,3)/CRV:9.3,10.3,14.1,15.1/rA:35O1O1NNCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6s7;;s1s3s9;s2s4s5;s9;s9;s9;s4;s5;s6;s6;s7;s7;s8;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.436828 0.000000 2.241955 3.391047 0.000000 2.817934 2.284131 3.089283 0.000000 2.729988 2.440646 1.491180 2.475145 0.000000 4.165678 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4.115294 5.325876 2.205852 2.747148 5.763103 3.524170 2.762081 1.104794 7.150937 4.235000 4.852517 6.228804 4.667263 3.608047 6.177698 5.760943 3.793619 4.382801 3.864746 3.796220 2.583067 3.060958 0.000000 4.300901 7.663817 4.220704 6.766162 5.540671 6.102391 4.363172 5.792766 2.192230 3.492657 6.673016 2.777859 2.754040 1.105778 7.993113 5.557627 5.904850 7.195726 4.557223 3.717098 6.553778 6.111793 2.971906 3.837865 2.681633 3.761514 3.151718 2.490635 1.789139 0.000000 3.865142 6.406227 3.002256 5.931571 4.216739 4.488348 2.913037 4.182228 2.231100 2.828410 5.526509 2.854169 3.514155 1.104857 7.281784 4.353073 4.222486 5.588809 3.404209 2.110818 5.062682 4.419260 2.593885 3.810433 3.353639 4.390654 3.824591 3.757973 1.790083 1.785389 0.000000 1.869152 3.226657 2.855597 1.036577 2.502048 4.012084 4.236045 4.660929 4.030682 2.631871 2.052230 4.833633 4.307971 5.093311 2.190202 2.378654 4.608562 4.388720 4.556216 5.001744 4.726013 5.730339 5.334707 4.473159 5.736485 4.033350 4.167519 5.410813 5.030142 6.049538 5.381560 0.000000 4.830829 2.416954 4.826528 2.089982 4.092620 5.019287 5.653292 5.452281 6.523310 5.198768 2.550681 6.778605 6.943334 7.709348 1.102015 4.467936 5.975735 4.788228 5.679987 6.702019 4.902237 6.487183 7.077700 6.061748 7.728741 6.409746 7.032807 7.987592 7.852002 8.646392 7.779541 3.039955 0.000000 4.407404 3.673565 5.213445 2.127516 4.485234 5.706956 6.382906 6.416500 6.514802 5.191816 3.237662 7.089860 6.596343 7.679600 1.105591 4.435369 6.466208 5.608314 6.548153 7.310464 6.119778 7.490001 7.595715 6.467133 7.952768 6.045961 6.443296 7.667087 7.612719 8.604662 7.951647 2.601658 1.797644 0.000000 4.134274 3.613389 4.721709 2.132972 4.458585 5.716913 5.719583 5.999026 5.716623 4.630958 3.198305 5.957916 5.802095 7.087651 1.106475 4.725899 6.596576 5.810025 5.598912 6.692299 5.585686 7.091841 6.501540 5.155508 6.757773 5.081311 5.932286 6.796163 7.257982 7.901932 7.388419 2.580942 1.796586 1.795404 0.000000 0.8440404 0.4432254 0.3390562 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= 187 187 187 187 187 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 8000 LenP2D= 26501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.38D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 187 187 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -689.836805786159 -689.761541420256 0.075264365903 -690.102990627814 -0.341449207558 -690.130130984123 -0.027140356309 -690.231262277564 -0.101131293442 -690.239411587849 -0.008149310284 -690.240161275701 -0.000749687852 -690.240376725979 -0.000215450278 -690.240385034414 -0.000008308436 -690.240422603184 -0.000037568769 -690.240422844745 -0.000000241561 -690.240423021289 -0.000000176545 -690.240423151294 -0.000000130005 -690.240423197687 -0.000000046392 -690.240423198692 -0.000000001005 -690.240423198722 -0.000000000030 -690.240423198733 -0.000000000010 -690.240423198741 -0.000000000008 -690.240423199 18 6.873468909100e+02 -3.819418959221e+03 1.336897302499e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.15517379e+00 -3.44304298e-01 -2.19028590e-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 33 34 35 8 8 7 7 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 1 1 1 1 1 0.020972338 0.048936143 0.044836846 0.046947526 -0.028645015 -0.040162177 -0.009234556 -0.011963540 -0.004894705 0.006068711 0.010299299 -0.005356363 0.000947688 0.002027520 0.009395109 0.007505189 -0.003724385 0.006845652 -0.008472741 0.001330693 -0.004507568 0.004798031 -0.005251434 -0.009222378 0.004395554 0.000382716 0.003207142 -0.007800636 -0.039151505 -0.033364603 -0.038540547 0.030050356 0.039960002 -0.000076780 0.000348732 -0.008585059 0.002292150 0.004770702 0.005365922 -0.006052137 -0.006683235 0.001816395 0.002586802 -0.003068137 -0.000209740 -0.001295515 0.000569989 -0.010282169 -0.002883641 0.000863900 0.001298828 -0.004808558 0.003323430 0.000664811 0.001923417 -0.005715123 0.004649815 0.010508847 0.000672295 -0.003895310 -0.001358085 0.001659594 0.001910302 -0.001420968 -0.000659301 -0.000098620 -0.001161515 -0.001772884 -0.001995114 0.003486045 0.004182642 -0.000255690 -0.006293931 0.001092389 -0.000659819 0.002653136 0.002607003 -0.002168973 -0.000185079 -0.001318148 0.003206745 -0.007405963 -0.001382010 -0.004612118 0.000539599 0.000571812 0.005473272 -0.005327904 0.002092835 -0.003010397 -0.004075121 -0.000075849 0.000065040 -0.002685971 -0.009465315 0.001099415 -0.005563123 -0.001455353 0.003531328 0.000459074 0.002078307 0.001289902 -0.001441337 0.002470877 -0.001335724 0.048936143 0.013123662 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -690.256602270152 -690.256623456728 -0.000021186577 -690.256623310918 0.000000145810 -690.256623509213 -0.000000198295 -690.256623538148 -0.000000028935 -690.256623541124 -0.000000002976 -690.256623541268 -0.000000000144 -690.256623541322 -0.000000000054 -690.256623541294 0.000000000027 -690.256623541 9 6.868122181984e+02 -3.802848928773e+03 1.328922833126e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 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 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 -18.735018 -18.721209 -14.039945 -14.006970 -9.999928 -9.986188 -9.944785 -9.942977 -9.932422 -9.914714 -9.902591 -9.899699 -9.895416 -9.894819 -9.879083 -0.949295 -0.930203 -0.861313 -0.825890 -0.747822 -0.719919 -0.688338 -0.635739 -0.628016 -0.615620 -0.595918 -0.545090 -0.538018 -0.505625 -0.500151 -0.469892 -0.437334 -0.427698 -0.408344 -0.405365 -0.399728 -0.394965 -0.383153 -0.378612 -0.369708 -0.363441 -0.355316 -0.344872 -0.338937 -0.326659 -0.325422 -0.322727 -0.319063 -0.313775 -0.309583 -0.302632 -0.293164 -0.291184 -0.287285 -0.221255 -0.206607 -0.200989 -0.188283 -0.034715 -0.016528 0.058846 0.076959 0.080376 0.094883 0.097549 0.103899 0.109953 0.113091 0.117753 0.119731 0.122922 0.134452 0.137790 0.139328 0.147740 0.156460 0.161012 0.161730 0.168021 0.173411 0.182696 0.187043 0.191686 0.195146 0.204388 0.208661 0.215208 0.222131 0.231370 0.237456 0.243889 0.245873 0.255218 0.266888 0.268595 0.279746 0.286980 0.292974 0.296793 0.302767 0.305687 0.317469 0.331765 0.338794 0.344346 0.354791 0.365852 0.373500 0.382235 0.399258 0.404578 0.411976 0.420063 0.424386 0.431865 0.448865 0.463208 0.464293 0.470776 0.488041 0.490135 0.494619 0.509480 0.530139 0.539101 0.555724 0.591597 0.617347 0.651383 0.654265 0.689448 0.713349 0.720105 0.778963 0.803468 0.828167 0.856108 0.870463 0.872601 0.899546 0.906077 0.933510 0.946795 0.960242 0.964269 0.984360 0.991240 1.000214 1.030605 1.048040 1.064367 1.066806 1.079866 1.091048 1.094828 1.103734 1.121384 1.143702 1.148303 1.161546 1.169362 1.188419 1.202231 1.228914 1.241680 1.258412 1.271412 1.305834 1.352371 1.358934 1.398569 1.430255 1.582424 1.708544 1.722668 22.407690 22.471156 22.520765 22.556741 22.587905 22.599268 22.623933 22.631521 22.646680 22.676417 22.685405 31.496706 31.544843 41.567710 41.576289 29.117526 29.117856 22.045703 22.045338 15.957354 15.957705 15.957396 15.958423 15.960105 15.958028 15.957093 15.956743 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13247 0.85927 0.96059 0.88503 1.24126 1.10671 1.04344 0.41575 0.34837 0.34527 1.13251 0.85922 0.97047 0.85535 1.08399 1.25235 1.04441 0.30831 0.43143 0.34722 1.15927 0.83093 0.82492 0.71030 0.98488 1.01944 1.05075 0.16400 0.17376 0.24909 1.15917 0.83114 0.82596 0.71691 1.04041 0.95725 1.11125 0.24840 0.08116 0.39234 1.17437 0.81399 0.73207 0.63201 0.78017 0.89973 0.91201 0.00875 0.08889 0.17929 1.17427 0.81421 0.72324 0.65933 0.94551 0.85244 0.87335 0.23717 0.10562 0.10242 1.17434 0.81424 0.73511 0.62865 0.93024 0.81930 0.87875 0.13530 0.08475 0.15156 1.17428 0.81421 0.72294 0.64680 0.87008 0.90869 0.88811 0.13097 0.21280 0.13290 1.17440 0.81397 0.72665 0.51117 0.82925 0.87441 0.85764 0.05848 -0.01935 -0.02092 1.17458 0.81397 0.78735 0.29870 0.88644 0.80225 0.77577 0.05381 0.06085 0.11886 1.17457 0.81409 0.78876 0.23798 0.84279 0.85697 0.77237 0.09276 0.05177 0.13903 1.17426 0.81427 0.72363 0.72209 0.92321 0.92610 0.85535 0.24342 0.22406 0.12685 1.17427 0.81425 0.72552 0.70618 0.90624 0.85916 0.93481 0.19657 0.13357 0.24455 1.17427 0.81426 0.72438 0.71305 0.89469 0.89024 0.91331 0.19477 0.17462 0.21347 1.17423 0.81445 0.73146 0.69554 0.87964 0.88132 0.93366 0.16239 0.14943 0.19690 0.51129 0.19109 0.51467 0.26681 0.50809 0.22487 0.51741 0.23870 0.51671 0.26582 0.51113 0.22121 0.51428 0.25952 0.51630 0.25477 0.50997 0.26369 0.50988 0.26671 0.51056 0.27163 0.50863 0.24528 0.51149 0.29361 0.50981 0.25665 0.50971 0.26925 0.51380 0.27726 0.46819 0.16531 0.50461 0.22916 0.51126 0.26237 0.51118 0.26597 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 34 35 O O N N 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 H H H H H -0.338142 -0.285241 -0.167337 -0.364003 -0.221274 -0.487545 -0.352225 -0.501783 0.194304 0.227429 0.228904 -0.733223 -0.695107 -0.707060 -0.619007 0.297620 0.218512 0.267047 0.243887 0.217468 0.267659 0.226201 0.228923 0.226332 0.223416 0.217811 0.246089 0.194902 0.233533 0.221037 0.208932 0.366497 0.266227 0.226369 0.222851 0.00000 -1.32435417e+00 -3.69956619e-01 -2.80376197e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3662 -0.9403 -0.7126 3.5670 -99.0415 -86.0238 -92.6108 7.2731 5.7391 -2.8522 -6.4828 6.5349 -0.0521 7.2731 5.7391 -2.8522 -92.4021 17.9831 8.3058 3.7403 37.3661 16.8256 -11.5321 3.5629 -2.5235 -2.0143 -2947.1164 -1359.6089 -479.9844 171.5569 21.9473 116.4385 -72.1818 -36.8457 -76.0488 -672.0492 -557.5619 -313.4106 -36.3382 -2.2747 30.7181 0 -690.2566235 4.297E-9 1.373E-5 -4.8197956,4.8585441,-0.0387485,5.4073824,4.2669024,-2.1205267 C01 [X(C11H20N2O2)] -1.3243542 -0.3699566 -0.2803762 @ -0.000028312 0.000017225 -0.000018658 -0.000010036 0.000005585 0.000026905 -0.000032375 -0.000026761 0.000005511 0.000015518 0.000003091 0.000027593 0.000023379 0.000018866 0.000015943 0.000022295 0.000026028 -0.000029189 0.000021722 0.000029531 -0.000027436 -0.000010675 -0.000023127 0.000006848 -0.000007028 0.000007286 -0.000018327 0.000009348 -0.000004484 0.000022324 0.000007391 -0.000003941 -0.000007425 0.000016837 -0.000010798 0.000015177 0.000013121 -0.000017885 -0.000010536 -0.000012949 -0.000018509 -0.000003623 -0.000005779 0.000004898 -0.000007218 -0.000011255 0.000004939 0.000004313 -0.000003663 -0.000005951 0.000018461 -0.000003956 -0.000001371 0.000021948 0.000000068 -0.000001164 0.000005014 0.000004897 -0.000014525 0.000005957 0.000011030 0.000006819 0.000008806 0.000006341 0.000007961 0.000008683 0.000011703 -0.000005652 -0.000015909 0.000004408 -0.000002138 -0.000008430 0.000000874 -0.000010081 -0.000013838 -0.000005101 -0.000000756 -0.000007162 -0.000007210 -0.000000180 -0.000005195 -0.000005007 -0.000002825 -0.000012363 -0.000002519 -0.000000896 -0.000010424 0.000004591 -0.000003531 -0.000015905 0.000001794 0.000003395 -0.000002597 -0.000023901 0.000003555 -0.000024131 -0.000002840 0.000007133 0.000011048 0.000010138 0.000001471 0.000011084 -0.000012847 0.000006792 0.000022752 192.1298999999999 AuxInfo=1/0/N:12,13,14,15,8,6,7,5,11,10,9,4,3,2,1/E:(1,2,3)/CRV:9.3,10.3,14.1,15.1/rA:35O1O1NNCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6s7;;s1s3s9;s2s4s5;s9;s9;s9;s4;s5;s6;s6;s7;s7;s8;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000193913 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:12,13,14,15,8,6,7,5,11,10,9,4,3,2,1/E:(1,2,3)/CRV:9.3,10.3,14.1,15.1/rA:35O1O1NNCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6s7;;s1s3s9;s2s4s5;s9;s9;s9;s4;s5;s6;s6;s7;s7;s8;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14605.inp" -scrdir="/scratch/" chk=000193913-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000193913 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 16 16 14 14 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 1 1 1 1 1 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 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 1.0078250 0 0 2 2 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 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 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| 0.000357 0.000096 0.052887 0.019366 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.604221e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1096.8572356639 190 440 190 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 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 0 0 192.1298999999999 AuxInfo=1/0/N:12,13,14,15,8,6,7,5,11,10,9,4,3,2,1/E:(1,2,3)/CRV:9.3,10.3,14.1,15.1/rA:35O1O1NNCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6s7;;s1s3s9;s2s4s5;s9;s9;s9;s4;s5;s6;s6;s7;s7;s8;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.508169 0.000000 2.296480 3.459927 0.000000 2.794398 2.341690 3.098601 0.000000 2.740071 2.486539 1.505252 2.456488 0.000000 4.165684 2.837443 2.387731 3.792101 1.538348 0.000000 3.733160 3.904166 1.495091 4.273006 2.470477 2.447149 0.000000 4.644570 3.253011 2.406021 4.409709 2.418391 1.547198 1.550257 0.000000 2.462390 5.798916 2.574551 4.710010 3.940923 4.871372 3.175031 4.641401 0.000000 1.288332 4.411663 1.382256 3.276079 2.488892 3.658717 2.607274 3.770148 1.559953 0.000000 3.257442 1.272954 2.545517 1.374390 1.562133 2.566987 3.417288 3.194841 4.769103 3.295383 0.000000 3.667203 6.023311 3.136682 5.289255 4.616910 5.347685 3.145684 4.669155 1.556916 2.614579 5.225187 0.000000 2.702207 6.714150 3.822742 5.154187 4.985551 6.141559 4.659612 6.075153 1.552592 2.512174 5.590986 2.514461 0.000000 3.378267 6.655882 3.202713 5.788800 4.461460 5.062754 3.512098 4.890317 1.559689 2.526302 5.643726 2.559382 2.526263 0.000000 4.001427 2.885954 4.453213 1.465366 3.855627 5.052263 5.501844 5.561115 5.854418 4.554767 2.490020 6.260248 6.098691 7.077989 0.000000 2.437479 3.236449 2.119934 2.625473 1.104743 2.225066 3.310930 3.377360 4.081212 2.602581 2.176933 5.072463 4.913463 4.456058 4.051516 0.000000 4.434605 3.883610 2.835969 4.571024 2.179090 1.105368 2.877962 2.202769 5.020967 3.938277 3.484008 5.668522 6.297358 4.879228 5.912810 2.425899 0.000000 4.921449 2.499354 3.334321 3.950652 2.190324 1.100732 3.403118 2.205903 5.881532 4.578688 2.644707 6.317732 7.088718 6.148433 5.017894 2.776718 1.801978 0.000000 4.145438 4.158017 2.150413 4.529569 3.235928 3.352378 1.102119 2.204235 3.264754 2.982248 3.799900 2.719957 4.675857 3.877536 5.569489 4.148053 3.928088 4.171804 0.000000 4.138918 4.933884 2.147199 5.185203 3.198079 3.006914 1.106137 2.209567 3.112306 2.943359 4.382900 3.149246 4.661112 2.959534 6.483106 3.815153 3.046012 4.040929 1.791586 0.000000 5.055407 2.718458 2.932693 4.264964 2.816210 2.170154 2.191782 1.102811 5.179116 4.259548 3.024077 5.007837 6.534269 5.678556 5.187999 3.888104 3.080149 2.407618 2.382275 3.066999 0.000000 5.579019 4.205546 3.323765 5.498756 3.395451 2.225257 2.208077 1.102873 5.307851 4.630713 4.257064 5.250105 6.812776 5.298996 6.645873 4.240055 2.482141 2.739672 2.790482 2.410716 1.791449 0.000000 4.269083 5.975173 3.118418 5.660458 4.593706 5.008380 2.613000 4.095677 2.232865 3.047640 5.325242 1.101703 3.488632 2.738010 6.700620 5.185026 5.292809 5.987478 2.113381 2.448829 4.480444 4.498615 0.000000 3.686775 5.561403 3.230535 4.806859 4.579156 5.425273 3.338753 4.724350 2.215111 2.792086 4.850418 1.105586 2.886440 3.523538 5.582067 5.137461 5.942113 6.280266 2.696622 3.677072 4.825857 5.436236 1.792662 0.000000 4.454338 7.105536 4.205550 6.259068 5.686968 6.418838 4.185129 5.716130 2.178707 3.532974 6.293274 1.105456 2.605466 2.897473 7.159699 6.070099 6.675221 7.407004 3.723192 4.037670 6.063419 6.218311 1.775948 1.784002 0.000000 2.812266 6.513687 4.071107 4.819446 5.145781 6.420414 4.966113 6.323512 2.205443 2.808698 5.439570 2.742489 1.104372 3.503356 5.540883 5.156596 6.745291 7.278010 4.820547 5.183383 6.607623 7.160901 3.818531 2.677277 2.858874 0.000000 2.463765 6.873299 4.071885 5.128560 4.998992 6.222015 5.122240 6.418594 2.203741 2.705707 5.662063 3.491192 1.101273 2.802097 6.110673 4.683821 6.271427 7.134954 5.337089 5.107957 6.950119 7.175543 4.374629 3.866385 3.662592 1.777645 0.000000 3.788978 7.721491 4.704729 6.240687 5.964764 7.013486 5.327815 6.818561 2.183523 3.478805 6.632857 2.754031 1.105909 2.728303 7.156691 5.918566 7.104150 8.006180 5.260227 5.164848 7.310650 7.454990 3.683848 3.292469 2.387405 1.794380 1.800407 0.000000 3.232339 6.865048 3.521740 5.822720 4.510943 5.180875 4.115293 5.325875 2.205852 2.747148 5.763103 3.524170 2.762080 1.104793 7.150937 4.235000 4.852517 6.228803 4.667263 3.608047 6.177698 5.760943 3.793619 4.382801 3.864746 3.796219 2.583067 3.060958 0.000000 4.300901 7.663817 4.220704 6.766162 5.540671 6.102391 4.363172 5.792767 2.192231 3.492658 6.673016 2.777859 2.754040 1.105778 7.993114 5.557627 5.904851 7.195727 4.557224 3.717098 6.553778 6.111792 2.971907 3.837866 2.681633 3.761514 3.151719 2.490635 1.789139 0.000000 3.865142 6.406227 3.002256 5.931570 4.216739 4.488347 2.913037 4.182228 2.231101 2.828410 5.526508 2.854170 3.514155 1.104857 7.281784 4.353072 4.222486 5.588809 3.404209 2.110818 5.062682 4.419260 2.593886 3.810433 3.353640 4.390654 3.824591 3.757973 1.790082 1.785390 0.000000 1.869152 3.226657 2.855597 1.036577 2.502048 4.012084 4.236044 4.660929 4.030681 2.631870 2.052230 4.833632 4.307970 5.093311 2.190203 2.378654 4.608562 4.388720 4.556216 5.001744 4.726013 5.730339 5.334706 4.473159 5.736485 4.033350 4.167518 5.410813 5.030141 6.049538 5.381559 0.000000 4.830829 2.416954 4.826528 2.089982 4.092619 5.019287 5.653291 5.452281 6.523310 5.198768 2.550681 6.778605 6.943333 7.709349 1.102015 4.467936 5.975735 4.788228 5.679987 6.702019 4.902236 6.487183 7.077700 6.061747 7.728741 6.409746 7.032807 7.987592 7.852001 8.646393 7.779541 3.039955 0.000000 4.407403 3.673566 5.213446 2.127516 4.485234 5.706957 6.382906 6.416500 6.514802 5.191816 3.237662 7.089860 6.596342 7.679600 1.105590 4.435369 6.466208 5.608314 6.548154 7.310464 6.119778 7.490001 7.595715 6.467133 7.952768 6.045961 6.443296 7.667087 7.612719 8.604663 7.951647 2.601659 1.797645 0.000000 4.134274 3.613389 4.721709 2.132972 4.458585 5.716913 5.719582 5.999025 5.716622 4.630957 3.198305 5.957915 5.802094 7.087651 1.106475 4.725899 6.596575 5.810025 5.598912 6.692298 5.585685 7.091841 6.501540 5.155508 6.757773 5.081311 5.932286 6.796163 7.257982 7.901932 7.388419 2.580942 1.796587 1.795404 0.000000 C11H20N2O2 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 0 0 192.1298999999999 AuxInfo=1/0/N:12,13,14,15,8,6,7,5,11,10,9,4,3,2,1/E:(1,2,3)/CRV:9.3,10.3,14.1,15.1/rA:35O1O1NNCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6s7;;s1s3s9;s2s4s5;s9;s9;s9;s4;s5;s6;s6;s7;s7;s8;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8440404 0.4432254 0.3390562 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= 8515 NPrTT= 42570 LenC2= 8000 LenP2D= 26501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.38D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 187 187 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -689.852730666049 -689.696820678932 0.155909987117 -690.098590078576 -0.401769399644 -690.132994519473 -0.034404440897 -690.235569085318 -0.102574565844 -690.254722368743 -0.019153283425 -690.256311835312 -0.001589466569 -690.256680992676 -0.000369157364 -690.256698522426 -0.000017529750 -690.256730109870 -0.000031587444 -690.256730024034 0.000000085836 -690.256730553065 -0.000000529031 -690.256730678637 -0.000000125572 -690.256730767017 -0.000000088380 -690.256730770756 -0.000000003740 -690.256730770769 -0.000000000013 -690.256730770830 -0.000000000061 -690.256730770807 0.000000000023 -690.256730771 18 6.868117809033e+02 -3.802848296697e+03 1.328922549359e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 939524096 MDV= 774764992 LenX= 774764992 LenY= 774728451 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= 18145 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123614. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.66D-15 1.00D-09 XBig12= 1.89D+02 5.50D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.66D-15 1.00D-09 XBig12= 7.66D+01 2.38D+00. 105 vectors produced by pass 2 Test12= 7.66D-15 1.00D-09 XBig12= 7.52D-02 2.34D-02. 105 vectors produced by pass 3 Test12= 7.66D-15 1.00D-09 XBig12= 2.84D-05 4.11D-04. 51 vectors produced by pass 4 Test12= 7.66D-15 1.00D-09 XBig12= 1.71D-09 4.03D-06. 3 vectors produced by pass 5 Test12= 7.66D-15 1.00D-09 XBig12= 1.09D-13 4.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 474 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.618 5.233 147.491 1.259 3.539 108.909 230.598 23.524 261.988 11.731 28.446 188.738 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2284.400S 2017-10-21T21:37:11.000+02:00 -18.73503 -18.72120 -14.03995 -14.00698 -9.99995 -9.98619 -9.94479 -9.94298 -9.93243 -9.91471 -9.90260 -9.89970 -9.89542 -9.89482 -9.87909 -0.94930 -0.93020 -0.86132 -0.82589 -0.74783 -0.71992 -0.68834 -0.63574 -0.62802 -0.61562 -0.59592 -0.54510 -0.53802 -0.50563 -0.50015 -0.46989 -0.43734 -0.42770 -0.40835 -0.40536 -0.39973 -0.39497 -0.38316 -0.37861 -0.36971 -0.36345 -0.35532 -0.34487 -0.33894 -0.32666 -0.32542 -0.32273 -0.31907 -0.31378 -0.30958 -0.30263 -0.29317 -0.29119 -0.28729 -0.22126 -0.20661 -0.20099 -0.18828 -0.03473 -0.01653 0.05883 0.07695 0.08037 0.09487 0.09754 0.10390 0.10995 0.11310 0.11775 0.11973 0.12292 0.13446 0.13778 0.13932 0.14775 0.15645 0.16101 0.16171 0.16801 0.17340 0.18266 0.18703 0.19168 0.19512 0.20438 0.20866 0.21520 0.22213 0.23139 0.23747 0.24388 0.24582 0.25521 0.26688 0.26858 0.27976 0.28696 0.29296 0.29675 0.30262 0.30563 0.31739 0.33173 0.33878 0.34435 0.35478 0.36586 0.37350 0.38222 0.39928 0.40457 0.41197 0.42006 0.42439 0.43182 0.44890 0.46323 0.46427 0.47079 0.48807 0.49013 0.49463 0.50950 0.53011 0.53911 0.55569 0.59163 0.61732 0.65134 0.65425 0.68942 0.71331 0.71997 0.77897 0.80350 0.82813 0.85610 0.87043 0.87259 0.89955 0.90608 0.93351 0.94678 0.96024 0.96424 0.98438 0.99123 1.00020 1.03061 1.04804 1.06434 1.06678 1.07986 1.09106 1.09482 1.10375 1.12139 1.14371 1.14830 1.16155 1.16936 1.18842 1.20222 1.22891 1.24167 1.25841 1.27144 1.30584 1.35237 1.35898 1.39855 1.43024 1.58236 1.70852 1.72265 22.40768 22.47115 22.52076 22.55674 22.58790 22.59926 22.62393 22.63151 22.64667 22.67641 22.68539 31.49670 31.54484 41.56771 41.57628 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 34 35 O O N N 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 H H H H H -0.338093 -0.285315 -0.167000 -0.364030 -0.221239 -0.487413 -0.352350 -0.501889 0.194139 0.226996 0.229086 -0.733199 -0.695037 -0.707112 -0.619108 0.297505 0.218501 0.267060 0.243974 0.217496 0.267686 0.226201 0.228938 0.226357 0.223429 0.217816 0.246079 0.194900 0.233562 0.221077 0.208956 0.366537 0.266228 0.226380 0.222883 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N C C C C C C C C C C C -0.338093 -0.285315 -0.167000 0.002507 0.076266 -0.001851 0.109121 -0.008002 0.194139 0.226996 0.229086 -0.054475 -0.036243 -0.043518 0.096383 0.00000 -1.28169275e+00 5.46528907e-01 1.67262244e-01 1.51618404e+02 5.23280739e+00 1.47491497e+02 1.25870199e+00 3.53934967e+00 1.08908916e+02 0.0010 0.0011 0.0013 3.8128 8.2518 12.6290 38.0191 54.2733 68.8213 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.7410 54.2042 68.8010 97.5612 105.1595 136.6085 149.2741 166.9306 196.8966 212.2362 221.9914 224.7825 238.0527 259.9413 289.6644 300.5610 335.9088 344.5827 368.7965 383.8838 411.0810 444.2031 527.2478 575.9714 596.2053 647.7397 700.8510 722.6216 782.8837 823.2178 841.1760 858.8784 867.6273 905.6118 925.9564 927.0869 933.7253 936.0652 954.0330 995.5403 1021.9212 1027.8667 1045.8199 1080.6294 1103.4584 1118.4458 1125.9778 1148.3876 1168.9013 1181.2114 1206.2744 1219.4877 1221.4362 1238.5539 1240.9635 1288.0580 1308.0963 1321.3748 1324.5600 1331.9817 1363.2357 1377.7602 1381.2456 1410.3884 1414.9431 1449.5570 1453.1427 1462.4352 1466.7632 1469.9487 1474.3874 1478.0319 1482.7674 1484.9284 1492.0913 1502.7945 1508.9180 1556.1099 1628.2715 2976.2075 2979.7824 2985.2589 2990.6003 2991.8403 3014.2700 3029.0279 3036.3507 3053.7598 3067.0797 3073.4693 3075.4910 3083.3230 3084.9591 3095.0428 3098.8077 3105.8403 3109.8458 3113.0717 3296.8670 2.8361 4.4415 4.9017 1.4204 1.6859 3.5751 2.2918 2.1736 3.6741 1.4205 2.2333 1.4166 2.9236 1.1585 2.3779 2.2686 3.7870 4.1465 3.0997 2.5785 3.0886 4.4192 3.5702 2.6995 4.0703 3.7400 4.3194 5.9374 4.1831 2.2968 3.9816 1.7148 1.2210 1.6841 2.5754 2.0838 1.8291 1.9375 1.2371 2.1872 1.4222 1.3978 3.1581 1.5331 1.8857 1.3660 3.6893 1.6892 1.2587 1.7752 2.7750 3.0366 2.4787 1.4342 1.6094 1.6853 1.3490 1.4321 1.3978 1.4152 3.1878 1.3642 1.1898 1.3158 1.1777 1.0966 1.0511 1.1274 1.0494 1.1098 1.0756 1.0740 1.0925 1.0470 1.2862 1.0749 2.4493 1.6683 5.7200 1.0349 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