Gaussian 09 GINC-KIMIK2035 CBGUSER 000165420 EM64L-G09RevD.01 11-Sep-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 244.11679999999984 0 1 AuxInfo=1/0/N:17,18,14,15,16,13,9,11,10,12,7,8,4,5,6,3,2,1/CRV:4.3,5.3,14.1,15.1/rA:36OOOOO1O1NNCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s2s9;s3s10;s1s8s9;s1s11;s4s13;s5s7;s6s8;s15;s16;s9;s10;s11;s12;s13;s7;s14;s14;s8;s2;s3;s4;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26231.inp" -scrdir="/scratch/" chk=000165420.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000165420 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 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 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 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 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 R36 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 17 17 17 18 18 18 12 13 10 28 11 29 14 30 15 16 9 15 24 12 16 27 10 12 19 11 20 13 21 22 14 23 25 26 17 18 31 32 33 34 35 36 1.4255 1.4281 1.4288 0.9726 1.4253 0.9724 1.4093 0.9725 1.2282 1.2282 1.4471 1.3835 1.0162 1.441 1.3862 1.0155 1.5336 1.532 1.0987 1.5314 1.0975 1.5307 1.0968 1.0981 1.5256 1.0987 1.0951 1.0937 1.5052 1.5054 1.0934 1.0934 1.0937 1.0935 1.0933 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 10 11 14 9 9 15 12 12 16 7 7 7 10 10 12 2 2 2 9 9 11 3 3 3 10 10 13 1 1 1 8 8 9 1 1 1 11 11 14 4 4 4 13 13 25 5 5 7 6 6 8 15 15 15 31 31 32 16 16 16 34 34 35 1 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 28 29 30 15 24 24 16 27 27 10 12 19 12 19 19 9 11 20 11 20 20 10 13 21 13 21 21 8 9 22 9 22 22 11 14 23 14 23 23 13 25 26 25 26 26 7 17 17 8 18 18 31 32 33 32 33 33 34 35 36 35 36 36 112.5239 107.3298 107.9988 107.7741 123.1145 117.7961 119.0883 123.2708 117.4597 119.2676 110.408 110.6623 108.2482 111.0502 107.6582 108.7063 108.3239 109.106 106.9227 111.2871 110.6061 110.4602 109.5216 108.9448 107.4342 110.8579 109.3438 110.6673 107.3149 110.8188 108.8797 111.2602 107.8583 110.588 110.0284 107.4982 108.5049 111.7338 110.9872 107.9599 108.155 107.9895 108.5461 111.4901 111.7447 108.8016 125.9515 121.8438 112.1961 125.7922 121.8431 112.3562 109.6936 109.5125 110.2298 109.2197 108.6649 109.4999 109.6844 109.5015 110.2247 109.2441 108.6624 109.5038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 12 12 12 28 28 28 29 29 29 30 30 30 15 15 15 24 24 24 9 9 24 24 16 16 16 27 27 27 12 12 27 27 7 7 7 12 12 12 19 19 19 7 7 7 10 10 10 19 19 19 2 2 2 9 9 9 20 20 20 3 3 3 10 10 10 21 21 21 1 1 1 11 11 11 23 23 23 5 5 5 7 7 7 6 6 6 8 8 8 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 12 12 12 13 13 13 10 10 10 11 11 11 14 14 14 9 9 9 9 9 9 15 15 15 15 12 12 12 12 12 12 16 16 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 8 9 22 11 14 23 9 11 20 10 13 21 13 25 26 10 12 19 10 12 19 5 17 5 17 1 9 22 1 9 22 6 18 6 18 2 11 20 2 11 20 2 11 20 1 8 22 1 8 22 1 8 22 3 13 21 3 13 21 3 13 21 1 14 23 1 14 23 1 14 23 4 25 26 4 25 26 4 25 26 31 32 33 31 32 33 34 35 36 34 35 36 176.1329 -62.2064 59.6393 63.1487 -174.969 -58.4525 178.4956 57.2003 -62.2766 -61.3468 60.0591 179.9874 -58.9054 61.8804 179.6785 -117.6087 119.0315 0.0022 62.0235 -61.3363 179.6344 -0.003 178.937 -179.6307 -0.6906 -148.9561 89.6601 -31.7919 31.5457 -89.8382 148.7099 -0.0254 178.93 179.4642 -1.5804 68.6534 -171.4072 -48.2257 -168.2122 -48.2728 74.9087 -49.3202 70.6192 -166.1993 176.7155 -63.9694 55.876 53.7275 173.0425 -67.112 -64.5326 54.7825 174.628 -70.8175 168.9373 46.6578 169.7076 49.4623 -72.8171 46.4427 -73.8026 163.918 -176.4553 64.2151 -56.3457 -55.8673 -175.1969 64.2423 65.6378 -53.6919 -174.2526 58.8483 -59.7333 178.2654 179.6626 61.081 -60.9203 -58.0253 -176.6069 61.3918 -11.1287 108.7247 -130.7434 169.8814 -70.2652 50.2667 -11.8837 107.9872 -131.4863 169.1137 -71.0154 49.5111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 216 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9450 LenP2D= 30645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.12D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00063 0.00300 0.00354 0.00517 0.00582 0.00719 0.00971 0.01332 0.01381 0.01520 0.01633 0.01734 0.01999 0.02712 0.03115 0.03243 0.04116 0.04259 0.04657 0.04671 0.04768 0.04929 0.05061 0.05434 0.05556 0.05657 0.05972 0.06029 0.06569 0.06894 0.06973 0.07029 0.07268 0.07474 0.07583 0.08305 0.09447 0.11110 0.11634 0.12418 0.13798 0.14667 0.15325 0.15731 0.15975 0.16017 0.16033 0.16053 0.16101 0.16271 0.16427 0.16616 0.16645 0.17330 0.17606 0.18891 0.19050 0.20026 0.21619 0.22307 0.24387 0.24818 0.24965 0.25562 0.26784 0.28113 0.28421 0.29467 0.29811 0.31607 0.32262 0.33804 0.33872 0.33926 0.34044 0.34143 0.34187 0.34298 0.34365 0.34403 0.34429 0.34444 0.34550 0.34752 0.35341 0.37009 0.39463 0.40425 0.41022 0.41927 0.44905 0.45230 0.45811 0.47394 0.48099 0.52617 0.52867 0.53019 0.57533 0.85394 0.90385 RFO step: Lambda=-6.07868982D-09. 1 2 0.00019878 0.00000003 0.00000003 0.00000001 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 R36 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 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 2.83436 2.79574 2.76329 1.87857 2.79412 1.87690 2.75894 1.87730 2.41352 2.39522 2.78791 2.61166 1.93419 2.70443 2.63331 1.95471 2.91160 2.94577 2.09536 2.91445 2.11337 2.91467 2.08660 2.09988 2.89494 2.11077 2.09953 2.08262 2.87431 2.87916 2.08476 2.08580 2.08421 2.08260 2.08854 2.08478 1.95632 1.86770 1.90610 1.87370 2.13417 2.02194 2.06032 2.11052 2.04130 2.12311 1.90116 2.02001 1.89938 1.86210 1.91286 1.86636 1.89519 1.94191 1.90830 1.94187 1.89593 1.87994 1.90071 1.97796 1.81366 1.92413 1.91271 1.93122 1.89683 1.84664 1.87340 1.97061 1.91544 1.95630 1.89663 1.83021 1.90400 2.00435 1.91893 1.90599 1.92781 1.94718 1.85366 1.89907 1.93218 1.90384 2.13009 2.12255 2.03054 2.13069 2.14669 2.00573 1.90548 1.90097 1.98060 1.87067 1.90215 1.90085 1.90510 1.90468 1.97024 1.87390 1.91400 1.89345 2.97918 -1.18315 0.90867 1.09239 -3.03949 -0.99968 2.87485 0.73198 -1.34238 -1.34572 0.80265 2.89996 -0.88173 1.23291 -2.97774 -2.77949 1.40655 -0.69480 -0.03029 -2.12744 2.05440 -0.20708 2.93940 -2.94811 0.19837 -1.47811 2.76192 0.56573 1.79898 -0.24417 -2.44036 0.01191 -3.14154 3.01159 -0.14186 0.90257 3.04546 -1.17119 3.09467 -1.04562 1.02091 -1.17372 0.96917 3.03571 -3.05380 -0.98123 1.19281 1.11115 -3.09946 -0.92542 -0.93466 1.13791 -2.97123 -1.02281 3.08012 0.95045 -3.13859 0.96433 -1.16534 1.06846 -1.11180 3.04171 -3.07904 1.16122 -0.99628 -0.94364 -2.98656 1.13912 1.17506 -0.86786 -3.02536 1.13498 -1.00801 -3.10004 -3.06784 1.07236 -1.01967 -0.90347 -3.04645 1.14470 -0.98327 1.05406 -3.10867 2.15345 -2.09240 0.02806 -0.72315 1.31994 -2.85642 2.43043 -1.80967 0.29715 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 -0.00001 0.00003 -0.00001 0.00006 -0.00006 0.00005 -0.00004 0.00001 -0.00001 0.00005 -0.00002 0.00001 -0.00007 0.00004 0.00005 0.00010 0.00003 -0.00006 -0.00001 -0.00002 0.00011 0.00010 0.00009 -0.00050 -0.00057 -0.00054 -0.00006 -0.00008 -0.00009 -0.00006 -0.00001 -0.00008 -0.00007 -0.00002 -0.00009 0.00006 0.00012 0.00008 0.00014 0.00017 0.00011 0.00017 0.00024 0.00018 0.00024 0.00008 0.00011 0.00001 0.00004 0.00002 0.00004 0.00004 -0.00005 -0.00003 -0.00004 0.00006 0.00008 0.00007 -0.00012 -0.00011 -0.00010 -0.00005 -0.00004 -0.00003 -0.00010 -0.00009 -0.00008 0.00001 0.00004 0.00006 0.00001 0.00004 0.00005 0.00002 0.00006 0.00007 0.00006 -0.00001 0.00007 0.00000 -0.00006 0.00001 0.00001 -0.00006 0.00001 0.00015 0.00016 0.00016 0.00022 0.00023 0.00023 0.00013 0.00015 0.00014 -0.00024 -0.00015 -0.00014 -0.00031 -0.00022 -0.00021 -0.00045 -0.00041 -0.00034 -0.00048 -0.00044 -0.00037 2.83432 2.79567 2.76331 1.87857 2.79407 1.87690 2.75893 1.87729 2.41349 2.39524 2.78796 2.61168 1.93420 2.70449 2.63328 1.95472 2.91156 2.94574 2.09535 2.91446 2.11337 2.91470 2.08660 2.09989 2.89494 2.11079 2.09952 2.08262 2.87433 2.87916 2.08476 2.08578 2.08422 2.08261 2.08852 2.08479 1.95636 1.86768 1.90612 1.87372 2.13416 2.02192 2.06034 2.11048 2.04132 2.12312 1.90114 2.01996 1.89937 1.86210 1.91286 1.86645 1.89518 1.94193 1.90830 1.94188 1.89592 1.87994 1.90069 1.97797 1.81369 1.92407 1.91274 1.93122 1.89681 1.84668 1.87340 1.97064 1.91547 1.95622 1.89667 1.83023 1.90402 2.00436 1.91887 1.90596 1.92781 1.94718 1.85365 1.89906 1.93220 1.90384 2.13008 2.12260 2.03049 2.13067 2.14668 2.00576 1.90547 1.90103 1.98054 1.87072 1.90211 1.90085 1.90509 1.90473 1.97022 1.87391 1.91393 1.89349 2.97923 -1.18305 0.90869 1.09233 -3.03950 -0.99970 2.87496 0.73208 -1.34229 -1.34621 0.80208 2.89942 -0.88180 1.23283 -2.97783 -2.77955 1.40654 -0.69488 -0.03036 -2.12746 2.05431 -0.20702 2.93953 -2.94803 0.19851 -1.47795 2.76203 0.56590 1.79922 -0.24399 -2.44012 0.01199 -3.14143 3.01160 -0.14182 0.90259 3.04550 -1.17115 3.09462 -1.04565 1.02087 -1.17366 0.96925 3.03578 -3.05392 -0.98133 1.19272 1.11109 -3.09950 -0.92545 -0.93477 1.13782 -2.97132 -1.02279 3.08017 0.95050 -3.13858 0.96437 -1.16529 1.06848 -1.11174 3.04178 -3.07898 1.16122 -0.99622 -0.94364 -2.98662 1.13913 1.17507 -0.86791 -3.02535 1.13513 -1.00785 -3.09988 -3.06762 1.07260 -1.01944 -0.90333 -3.04631 1.14484 -0.98352 1.05391 -3.10881 2.15314 -2.09262 0.02785 -0.72359 1.31953 -2.85676 2.42995 -1.81011 0.29678 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.000911 0.000199 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.467386e-09 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 R36 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 17 17 17 18 18 18 12 13 10 28 11 29 14 30 15 16 9 15 24 12 16 27 10 12 19 11 20 13 21 22 14 23 25 26 17 18 31 32 33 34 35 36 1.4999 1.4794 1.4623 0.9941 1.4786 0.9932 1.46 0.9934 1.2772 1.2675 1.4753 1.382 1.0235 1.4311 1.3935 1.0344 1.5408 1.5588 1.1088 1.5423 1.1183 1.5424 1.1042 1.1112 1.5319 1.117 1.111 1.1021 1.521 1.5236 1.1032 1.1038 1.1029 1.1021 1.1052 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 10 11 14 9 9 15 12 12 16 7 7 7 10 10 12 2 2 2 9 9 11 3 3 3 10 10 13 1 1 1 8 8 9 1 1 1 11 11 14 4 4 4 13 13 25 5 5 7 6 6 8 15 15 15 31 31 32 16 16 16 34 34 35 1 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 28 29 30 15 24 24 16 27 27 10 12 19 12 19 19 9 11 20 11 20 20 10 13 21 13 21 21 8 9 22 9 22 22 11 14 23 14 23 23 13 25 26 25 26 26 7 17 17 8 18 18 31 32 33 32 33 33 34 35 36 35 36 36 112.0887 107.0113 109.2116 107.3549 122.2787 115.8485 118.0477 120.9238 116.9581 121.6452 108.9287 115.7381 108.8265 106.6903 109.5988 106.9348 108.5864 111.2631 109.3373 111.2611 108.629 107.7128 108.9027 113.3285 103.9151 110.2443 109.5902 110.6506 108.6806 105.8044 107.3381 112.9074 109.7464 112.0877 108.6691 104.8633 109.0913 114.8405 109.9463 109.2052 110.4555 111.5654 106.207 108.8088 110.7057 109.0819 122.0453 121.613 116.3411 122.0797 122.9965 114.9201 109.176 108.9177 113.4799 107.1815 108.9853 108.9105 109.1539 109.1301 112.8863 107.3666 109.664 108.4869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 12 12 12 28 28 28 29 29 29 30 30 30 15 15 15 24 24 24 9 9 24 24 16 16 16 27 27 27 12 12 27 27 7 7 7 12 12 12 19 19 19 7 7 7 10 10 10 19 19 19 2 2 2 9 9 9 20 20 20 3 3 3 10 10 10 21 21 21 1 1 1 11 11 11 23 23 23 5 5 5 7 7 7 6 6 6 8 8 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 12 12 12 13 13 13 10 10 10 11 11 11 14 14 14 9 9 9 9 9 9 15 15 15 15 12 12 12 12 12 12 16 16 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 8 9 22 11 14 23 9 11 20 10 13 21 13 25 26 10 12 19 10 12 19 5 17 5 17 1 9 22 1 9 22 6 18 6 18 2 11 20 2 11 20 2 11 20 1 8 22 1 8 22 1 8 22 3 13 21 3 13 21 3 13 21 1 14 23 1 14 23 1 14 23 4 25 26 4 25 26 4 25 26 31 32 33 31 32 33 34 35 36 34 35 170.6944 -67.7898 52.0628 62.5895 -174.1499 -57.2775 164.7169 41.9396 -76.9125 -77.1038 45.9883 166.1553 -50.5197 70.6404 -170.6121 -159.253 80.5892 -39.809 -1.7355 -121.8933 117.7085 -11.8649 168.4154 -168.9143 11.366 -84.6897 158.2461 32.414 103.074 -13.9901 -139.8223 0.6825 -179.9969 172.5514 -8.1281 51.7134 174.492 -67.1042 177.3117 -59.9097 58.4941 -67.2491 55.5295 173.9333 -174.9699 -56.2201 68.3432 63.6641 -177.5861 -53.0227 -53.5522 65.1976 -170.2391 -58.6024 176.478 54.4565 -179.8282 55.2522 -66.7693 61.2182 -63.7013 174.2771 -176.4162 66.5331 -57.0827 -54.0667 -171.1173 65.2669 67.3261 -49.7246 -173.3404 65.0294 -57.7546 -177.6191 -175.7742 61.4418 -58.4227 -51.7649 -174.5488 65.5867 -56.3375 60.3932 -178.1134 123.3835 -119.8858 1.6076 -41.4332 75.627 -163.6609 139.2532 -103.6866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.11679999999984 AuxInfo=1/0/N:17,18,14,15,16,13,9,11,10,12,7,8,4,5,6,3,2,1/CRV:4.3,5.3,14.1,15.1/rA:36OOOOO1O1NNCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s2s9;s3s10;s1s8s9;s1s11;s4s13;s5s7;s6s8;s15;s16;s9;s10;s11;s12;s13;s7;s14;s14;s8;s2;s3;s4;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.110731 0.000000 3.659352 2.926227 0.000000 2.737375 6.094636 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6.313430 5.167378 5.804901 4.165115 2.776862 2.034493 4.381049 2.622526 3.310408 6.497660 6.593106 7.540011 8.072418 4.656113 2.597181 2.875625 4.166006 2.452370 5.022910 3.983032 2.925560 6.375945 2.918860 0.000000 2.393858 6.288473 4.881307 0.993423 6.592740 3.843243 6.148896 4.150810 4.816016 4.936437 4.030019 3.659364 2.545661 1.995909 6.898304 4.219734 8.369649 5.359479 4.914631 5.092408 4.329296 3.804405 2.771085 6.779112 2.450083 2.873798 4.929474 6.511747 4.849529 0.000000 6.544092 5.667642 8.098969 9.342844 2.743982 6.305191 3.205158 4.754370 4.548913 5.649189 7.023165 5.163819 7.393013 8.772375 2.152420 5.442291 1.103206 5.548579 4.834421 5.778400 7.234280 5.436768 7.544341 3.423556 8.818363 9.531534 4.169283 6.626521 8.313956 8.751795 0.000000 6.648676 5.037326 7.724302 9.488023 2.764980 7.237841 3.181740 5.291424 4.429809 5.395308 6.710986 5.471697 7.381513 8.688120 2.149505 6.300444 1.103758 6.528901 4.417432 5.794370 6.697986 5.964674 7.732830 3.294966 8.573108 9.381946 4.565647 5.962074 8.123650 8.995151 1.776159 0.000000 6.369456 4.413496 7.054754 9.107024 3.364842 6.727960 2.583858 5.138364 4.046916 4.721709 6.214964 5.041473 6.885085 8.335686 2.206060 6.046866 1.102917 6.556968 4.467759 4.798770 6.478972 5.215320 6.998735 2.263357 8.445280 8.928711 4.722909 5.289938 7.268466 8.685847 1.795874 1.795487 0.000000 5.304165 8.019411 8.737491 6.998741 4.777519 2.680923 5.672161 3.284318 5.650595 6.900646 7.434757 4.526235 6.576927 7.398323 5.361374 2.153533 6.231213 1.102066 5.970125 6.838796 7.822863 4.570964 6.515248 6.492301 7.608995 8.398055 3.526633 8.838020 8.681549 6.068629 5.772480 6.988356 6.868666 0.000000 4.680704 7.975167 8.412147 6.142525 4.798207 2.881888 5.927952 3.070373 5.541431 6.812035 7.035866 4.355115 6.071891 6.600465 5.652366 2.155563 6.789362 1.105206 5.581923 6.975290 7.233206 4.709852 6.245490 6.872543 6.620445 7.668870 3.250797 8.747254 8.483495 5.157740 6.534551 7.389717 7.537991 1.778523 0.000000 4.786026 7.189318 8.231055 6.929447 3.335490 3.349871 4.791393 2.573768 4.796587 6.241786 6.814197 3.998668 6.199762 7.044087 4.215384 2.201314 5.180998 1.103220 4.842038 6.451447 6.984197 4.454300 6.421547 5.731310 7.023785 8.095060 2.295141 8.072785 8.376015 6.011515 4.837704 5.744054 6.008373 1.802748 1.792153 0.000000 0.4508144 0.3308660 0.2053867 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= 210 210 210 210 210 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9405 LenP2D= 30283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.42D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 210 210 210 211 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -951.109132469242 -951.000096530415 0.109035938827 -951.410934937023 -0.410838406608 -951.464578219826 -0.053643282803 -951.540383812417 -0.075805592592 -951.543907661189 -0.003523848771 -951.544055370101 -0.000147708912 -951.544137707743 -0.000082337642 -951.544147598167 -0.000009890424 -951.544161732762 -0.000014134595 -951.544161990033 -0.000000257271 -951.544161932716 0.000000057317 -951.544162065850 -0.000000133135 -951.544162076637 -0.000000010787 -951.544162076830 -0.000000000194 -951.544162076869 -0.000000000038 -951.544162076909 -0.000000000040 -951.544162077 17 9.486050820488e+02 -5.222594569689e+03 1.825970053912e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.38387710e-01 2.63910434e-01 7.70880732e-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 36 8 8 8 8 8 8 7 7 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 0.003169625 0.022526004 -0.023739987 -0.019042990 -0.010230032 -0.012987913 0.022294386 -0.024006379 -0.007458639 0.021739451 0.029546548 0.016889603 0.007881693 0.000374956 -0.052615941 -0.005378009 -0.020008517 0.051700713 0.004006712 0.000378220 -0.007060885 0.000192110 0.001793616 0.003687949 0.001443432 -0.013239908 0.002691598 0.001783959 0.005997750 -0.011020922 -0.014919667 0.016416039 0.005482512 -0.013020666 0.002353705 0.005434784 0.017546721 -0.017058082 -0.005742961 -0.005592077 -0.010472830 -0.005292323 -0.007181586 -0.000216038 0.042296988 0.007016407 0.017124429 -0.041221919 -0.007328298 0.000688152 0.002995962 -0.005699200 0.001907941 -0.003857132 -0.002634198 -0.001022204 -0.004571278 0.003084133 0.009094272 0.014855800 0.001211606 -0.001945012 -0.003254454 -0.002931514 -0.000757456 0.011190599 0.000872609 -0.000663140 0.012242598 -0.002712529 0.002394020 0.003527604 -0.002314047 -0.010946915 -0.010707174 0.001438064 -0.002552111 0.003287854 0.001474441 -0.000785465 -0.005202053 0.012518520 -0.013052843 0.002285964 0.002242067 0.000946931 0.018588880 -0.012504731 0.010054387 -0.004044126 -0.002708216 -0.001697999 -0.002380707 -0.001079221 -0.006205162 0.005368261 -0.002180707 0.003912562 0.006955244 -0.002744594 0.001222830 0.002115699 0.001685473 0.007731976 -0.002461708 -0.001629161 0.000395756 -0.007978489 0.052615941 0.013115875 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -951.577929590624 -951.577950151613 -0.000020560989 -951.578063951951 -0.000113800339 -951.578062834143 0.000001117809 -951.578064367365 -0.000001533223 -951.578064362623 0.000000004743 -951.578064384047 -0.000000021425 -951.578064384353 -0.000000000306 -951.578064384352 0.000000000001 -951.578064384371 -0.000000000019 -951.578064384 10 9.473044836190e+02 -5.173533288852e+03 1.802343716078e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 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 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6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13246 0.85924 0.94916 0.92775 0.93969 1.25431 1.19657 0.17039 0.44456 0.39090 1.13233 0.85947 0.94275 0.91963 1.13420 0.97569 1.33371 0.37593 0.26679 0.51145 1.13237 0.85942 0.94662 0.92392 1.17508 1.20362 1.05136 0.42593 0.45574 0.26212 1.13235 0.85949 0.94750 0.90487 1.12792 0.97930 1.33035 0.36053 0.26879 0.52189 1.13248 0.85927 0.96459 0.87520 1.28729 1.06282 1.04024 0.46095 0.32919 0.30070 1.13252 0.85921 0.97255 0.85957 1.12664 1.22352 1.02843 0.35600 0.41267 0.29810 1.15920 0.83108 0.82700 0.73411 0.95838 1.07888 1.06595 0.11451 0.34379 0.28831 1.15915 0.83108 0.82608 0.72248 1.04637 0.99216 1.08619 0.28982 0.13348 0.31210 1.17433 0.81403 0.73052 0.56797 0.78931 0.87340 0.94367 0.00369 0.03608 0.14358 1.17442 0.81395 0.73538 0.58000 0.90185 0.72632 0.92575 0.15319 0.03059 0.17109 1.17444 0.81395 0.74048 0.56232 0.78648 0.86383 0.89997 0.05393 0.11150 0.19419 1.17446 0.81403 0.74676 0.55662 0.73791 0.86480 0.92235 -0.01952 0.04181 0.14415 1.17444 0.81397 0.74401 0.54549 0.79657 0.85566 0.90358 0.00730 0.08544 0.15036 1.17438 0.81416 0.74245 0.61752 0.92910 0.72692 0.94065 0.16922 0.05063 0.18320 1.17460 0.81420 0.79808 0.23276 0.87530 0.79818 0.79096 0.06926 0.09101 0.07669 1.17460 0.81417 0.79729 0.23915 0.83232 0.83497 0.79603 0.08153 0.09975 0.09577 1.17418 0.81433 0.72663 0.71618 0.89854 0.91375 0.92971 0.18281 0.20171 0.21076 1.17419 0.81431 0.72589 0.71861 0.89041 0.92500 0.92482 0.18217 0.21221 0.21720 0.50643 0.19262 0.51344 0.28364 0.51240 0.21223 0.50900 0.25396 0.51025 0.27404 0.48947 0.17418 0.51122 0.28766 0.51383 0.26413 0.46756 0.16425 0.47550 0.15416 0.48550 0.17428 0.47946 0.15547 0.50336 0.23939 0.50251 0.23877 0.51007 0.26983 0.50470 0.24601 0.50328 0.24594 0.50897 0.25556 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 36 O O O O O O N N 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 -0.265049 -0.451953 -0.436181 -0.432979 -0.312727 -0.269215 -0.401208 -0.398928 -0.076577 -0.212542 -0.201093 0.016621 -0.076820 -0.348249 0.278957 0.234415 -0.768609 -0.784805 0.300955 0.202916 0.275365 0.237036 0.215711 0.336354 0.201120 0.222041 0.368191 0.370337 0.340226 0.365075 0.257253 0.258716 0.220099 0.249292 0.250786 0.235470 0.00000 -8.29958779e-01 -2.02566927e+00 7.51064896e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1095 -5.1487 1.9090 5.8825 -108.2594 -117.3351 -105.9102 -6.6314 0.1031 -12.6907 2.2422 -6.8335 4.5913 -6.6314 0.1031 -12.6907 -95.0880 -72.2416 0.8501 -61.1501 -57.6106 28.8677 21.3084 -29.3617 -27.6474 4.4202 -3825.6814 -2659.6949 -353.2520 -127.8290 -85.5773 -106.8699 -44.8196 -65.7125 66.9323 -1086.2476 -649.1502 -500.5933 6.7443 0.9281 -27.9862 0 -951.5780644 8.065E-9 9.27E-6 1.6670217,-5.080577,3.4135552,-4.9303082,0.0766691,-9.4352272 C01 [X(C10H18N2O6)] -0.8299588 -2.0256693 0.7510649 @ -0.000000575 -0.000007490 0.000023683 -0.000004414 -0.000005420 -0.000007561 -0.000013530 0.000002427 -0.000003170 -0.000000855 0.000001852 0.000007698 0.000008978 -0.000011928 0.000014272 0.000008538 0.000002729 0.000020367 -0.000005921 -0.000006925 0.000005638 -0.000011364 0.000023826 -0.000003547 0.000017344 0.000012306 -0.000005168 -0.000000600 0.000003823 -0.000000395 0.000014763 -0.000012501 0.000002518 0.000020011 -0.000011400 -0.000000288 -0.000018896 0.000014847 -0.000016129 0.000002273 0.000000846 0.000008060 -0.000007482 0.000022494 -0.000035535 -0.000012331 -0.000020655 -0.000015619 -0.000009364 -0.000007644 -0.000015766 0.000007560 0.000007762 0.000005218 0.000000858 -0.000002759 -0.000001205 -0.000004043 -0.000003490 -0.000004688 0.000002893 0.000005719 -0.000002129 0.000000231 -0.000008229 0.000005978 -0.000000196 -0.000003867 0.000007004 0.000003389 -0.000005152 -0.000006183 0.000001057 0.000006196 0.000005207 0.000001408 0.000001404 0.000004899 -0.000002407 0.000004722 0.000001978 0.000000641 -0.000000145 -0.000007801 0.000002151 -0.000001679 -0.000004456 -0.000000201 0.000003025 0.000010201 0.000001951 -0.000001581 -0.000003620 0.000002969 -0.000000088 -0.000006723 0.000002158 -0.000002415 -0.000007102 -0.000003782 -0.000003048 0.000008264 -0.000001729 0.000001735 0.000009898 -0.000001482 0.000000703 0.000006203 244.11679999999984 AuxInfo=1/0/N:17,18,14,15,16,13,9,11,10,12,7,8,4,5,6,3,2,1/CRV:4.3,5.3,14.1,15.1/rA:36OOOOO1O1NNCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s2s9;s3s10;s1s8s9;s1s11;s4s13;s5s7;s6s8;s15;s16;s9;s10;s11;s12;s13;s7;s14;s14;s8;s2;s3;s4;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000165420 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C10H18N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.11679999999984 0 1 AuxInfo=1/0/N:17,18,14,15,16,13,9,11,10,12,7,8,4,5,6,3,2,1/CRV:4.3,5.3,14.1,15.1/rA:36OOOOO1O1NNCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s2s9;s3s10;s1s8s9;s1s11;s4s13;s5s7;s6s8;s15;s16;s9;s10;s11;s12;s13;s7;s14;s14;s8;s2;s3;s4;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27486.inp" -scrdir="/scratch/" chk=000165420-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 000165420 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 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 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 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 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| 0.000200 0.000046 0.058049 0.012226 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.254956e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1472.3070579013 216 504 216 70 70 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 36 36 36 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 0 244.11679999999984 AuxInfo=1/0/N:17,18,14,15,16,13,9,11,10,12,7,8,4,5,6,3,2,1/CRV:4.3,5.3,14.1,15.1/rA:36OOOOO1O1NNCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s2s9;s3s10;s1s8s9;s1s11;s4s13;s5s7;s6s8;s15;s16;s9;s10;s11;s12;s13;s7;s14;s14;s8;s2;s3;s4;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.195610 0.000000 3.791302 2.887566 0.000000 2.851116 6.268986 4.438158 0.000000 4.407873 4.691616 6.642102 7.226022 0.000000 3.314806 6.468564 6.512485 4.654520 4.937842 0.000000 3.804140 2.765659 4.910735 6.546157 2.326863 4.813236 0.000000 2.381756 4.921704 5.670093 4.907386 2.777351 2.329045 3.025616 0.000000 2.439913 2.438927 3.833003 5.158061 2.862414 4.292731 1.475300 2.492949 0.000000 2.859790 1.462271 2.458103 4.985262 4.331863 5.115379 2.454620 3.787994 1.540752 0.000000 2.455305 2.480425 1.478583 3.858212 5.305131 5.373909 3.828233 4.278304 2.544764 1.542260 0.000000 1.499879 3.782823 4.274922 4.186264 3.349796 2.806349 2.569798 1.431121 1.558837 2.486658 2.938394 0.000000 1.479442 3.831477 2.524147 2.457969 5.500164 4.285598 4.346145 3.702497 2.954436 2.530552 1.542376 2.471285 0.000000 2.387113 5.058729 3.154954 1.459968 6.653829 5.106365 5.772062 4.750610 4.323713 3.923975 2.590554 3.762223 1.531937 0.000000 4.582743 3.918565 6.175735 7.424057 1.277179 5.182620 1.382033 3.201217 2.502846 3.746423 4.995895 3.339802 5.410006 6.737250 0.000000 3.168265 6.148296 6.614574 5.089919 3.842511 1.267496 4.189993 1.393489 3.776744 4.915835 5.308150 2.457559 4.428980 5.316840 4.292772 0.000000 6.055999 4.690271 7.253946 8.876867 2.445659 6.363414 2.467587 4.594198 3.851985 4.840138 6.231786 4.750589 6.781224 8.162791 1.521021 5.517759 0.000000 4.470265 7.336418 8.030965 6.302332 4.068365 2.455852 5.097125 2.460137 4.911707 6.222633 6.664681 3.806181 5.835924 6.607076 4.794925 1.523585 5.850623 0.000000 2.575765 2.747881 4.116753 5.269514 2.683996 4.841914 2.112288 2.763671 1.108816 2.179334 2.750986 2.160183 3.240238 4.347211 2.682097 4.144676 4.085951 5.091691 0.000000 3.246810 2.114698 2.689505 5.119616 4.847152 4.893446 2.750979 4.013701 2.173814 1.118349 2.163051 2.683472 2.775077 4.244071 4.124651 4.919807 5.076562 6.310805 3.093280 0.000000 2.775120 2.694100 2.047109 4.169813 5.281471 5.969098 4.138863 4.580836 2.841189 2.177094 1.104180 3.426244 2.190746 2.788451 5.123464 5.724277 6.385140 6.948102 2.597991 3.081770 0.000000 2.116080 4.054828 4.312260 4.258140 4.105948 2.489961 2.943938 2.087454 2.228779 2.694932 3.224395 1.111209 2.629813 3.994974 3.870291 2.603030 5.103732 4.079488 3.102667 2.411499 3.987229 0.000000 2.125406 4.181751 2.773306 2.646502 5.953098 4.010460 4.574746 3.949054 3.374936 2.821723 2.191341 2.694802 1.116970 2.172604 5.727923 4.436221 7.007227 5.932007 3.950253 2.601184 3.110348 2.367339 0.000000 4.479874 2.408318 4.821947 7.070064 3.219283 5.517884 1.023532 3.953262 2.130926 2.480291 4.003067 3.307432 4.739471 6.210632 2.070724 5.039569 2.588852 6.003880 2.836273 2.576013 4.402309 3.447984 4.851752 0.000000 2.587912 5.170603 3.564448 2.135015 6.494281 5.579942 5.891118 4.865153 4.416445 4.192903 2.845982 4.031439 2.163029 1.111022 6.715979 5.564671 8.172210 6.709383 4.156087 4.761194 2.598692 4.530519 3.086088 6.408817 0.000000 3.368703 5.283269 2.856365 2.060155 7.535699 6.000704 6.425549 5.732895 5.015601 4.301580 2.848366 4.622000 2.180655 1.102073 7.498521 6.306425 8.861835 7.646698 5.094487 4.530813 3.087549 4.722042 2.552667 6.723174 1.802640 0.000000 3.021279 4.962279 6.111611 5.674639 1.881206 3.257764 2.843195 1.034387 2.574250 4.064677 4.675009 2.111930 4.355470 5.379091 2.614261 2.127031 4.008592 2.631062 2.551838 4.468266 4.788870 2.931759 4.756341 3.854856 5.315602 6.367743 0.000000 4.652269 0.994099 2.377668 6.339238 5.667076 7.099074 3.734960 5.712603 3.278892 1.994248 2.506795 4.467584 3.982160 5.049629 4.912195 6.894290 5.642629 8.153801 3.549617 2.464111 2.723498 4.646316 4.289909 3.315805 5.203856 5.064529 5.834970 0.000000 3.984911 3.391244 0.993215 4.369840 7.027054 6.313430 5.167377 5.804901 4.165115 2.776861 2.034493 4.381049 2.622525 3.310408 6.497660 6.593106 7.540011 8.072417 4.656113 2.597181 2.875624 4.166006 2.452370 5.022909 3.983032 2.925560 6.375944 2.918860 0.000000 2.393859 6.288473 4.881307 0.993423 6.592739 3.843243 6.148895 4.150809 4.816016 4.936436 4.030019 3.659364 2.545661 1.995909 6.898304 4.219734 8.369650 5.359479 4.914632 5.092408 4.329296 3.804406 2.771084 6.779112 2.450084 2.873798 4.929473 6.511747 4.849529 0.000000 6.544091 5.667643 8.098969 9.342844 2.743982 6.305191 3.205159 4.754370 4.548913 5.649189 7.023165 5.163819 7.393012 8.772375 2.152420 5.442291 1.103206 5.548579 4.834421 5.778400 7.234280 5.436767 7.544340 3.423556 8.818363 9.531534 4.169283 6.626522 8.313955 8.751795 0.000000 6.648676 5.037326 7.724302 9.488023 2.764981 7.237841 3.181741 5.291425 4.429809 5.395309 6.710986 5.471697 7.381512 8.688121 2.149505 6.300444 1.103757 6.528900 4.417433 5.794370 6.697987 5.964674 7.732829 3.294966 8.573107 9.381946 4.565647 5.962074 8.123649 8.995151 1.776159 0.000000 6.369455 4.413495 7.054754 9.107024 3.364842 6.727960 2.583858 5.138364 4.046915 4.721709 6.214963 5.041473 6.885084 8.335686 2.206060 6.046866 1.102917 6.556968 4.467758 4.798769 6.478971 5.215319 6.998734 2.263357 8.445279 8.928711 4.722909 5.289938 7.268465 8.685847 1.795874 1.795486 0.000000 5.304165 8.019411 8.737490 6.998741 4.777519 2.680923 5.672160 3.284318 5.650595 6.900646 7.434757 4.526235 6.576926 7.398323 5.361374 2.153533 6.231213 1.102066 5.970126 6.838796 7.822864 4.570964 6.515247 6.492301 7.608995 8.398055 3.526634 8.838020 8.681549 6.068629 5.772480 6.988356 6.868666 0.000000 4.680704 7.975166 8.412146 6.142525 4.798206 2.881888 5.927952 3.070372 5.541430 6.812035 7.035866 4.355114 6.071890 6.600465 5.652365 2.155563 6.789362 1.105206 5.581923 6.975290 7.233206 4.709851 6.245489 6.872543 6.620444 7.668870 3.250796 8.747254 8.483494 5.157740 6.534551 7.389716 7.537991 1.778523 0.000000 4.786026 7.189318 8.231054 6.929447 3.335490 3.349871 4.791393 2.573767 4.796587 6.241786 6.814197 3.998667 6.199762 7.044087 4.215384 2.201314 5.180998 1.103220 4.842038 6.451447 6.984198 4.454300 6.421546 5.731310 7.023784 8.095060 2.295141 8.072785 8.376015 6.011515 4.837703 5.744053 6.008373 1.802748 1.792153 0.000000 C10H18N2O6 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 0 244.11679999999984 AuxInfo=1/0/N:17,18,14,15,16,13,9,11,10,12,7,8,4,5,6,3,2,1/CRV:4.3,5.3,14.1,15.1/rA:36OOOOO1O1NNCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s2s9;s3s10;s1s8s9;s1s11;s4s13;s5s7;s6s8;s15;s16;s9;s10;s11;s12;s13;s7;s14;s14;s8;s2;s3;s4;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4508144 0.3308660 0.2053867 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= 10440 NPrTT= 53082 LenC2= 9405 LenP2D= 30283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.42D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 210 210 210 210 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -951.168939174249 -951.004429871256 0.164509302993 -951.438500324736 -0.434070453480 -951.466142170373 -0.027641845637 -951.571581254492 -0.105439084119 -951.577750310609 -0.006169056117 -951.578028594819 -0.000278284210 -951.578081516632 -0.000052921812 -951.578088286707 -0.000006770075 -951.578091866449 -0.000003579742 -951.578092022652 -0.000000156203 -951.578092035308 -0.000000012657 -951.578092163746 -0.000000128438 -951.578092180523 -0.000000016777 -951.578092181114 -0.000000000591 -951.578092181123 -0.000000000009 -951.578092181185 -0.000000000062 -951.578092181 17 9.473043309597e+02 -5.173533097063e+03 1.802343616021e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 939524096 MDV= 664727789 LenX= 664727789 LenY= 664680692 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754430. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 1.57D+02 4.67D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 4.52D+01 1.22D+00. 108 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 1.13D-01 3.08D-02. 108 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 4.58D-05 5.46D-04. 71 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 3.34D-09 7.01D-06. 4 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 4.00D-13 5.46D-08. 2 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 3.11D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 509 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.693 -4.867 153.344 7.331 -1.388 107.630 242.631 -8.956 236.946 31.673 -1.093 212.517 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2615.100S 2017-09-11T03:14:29.000+02:00 -18.80030 -18.78797 -18.78441 -18.75505 -18.75395 -18.72938 -14.05094 -14.01924 -10.02502 -10.00113 -10.00004 -9.98818 -9.98299 -9.97292 -9.97273 -9.95017 -9.91851 -9.89625 -0.97910 -0.96790 -0.96144 -0.95129 -0.94005 -0.92123 -0.86918 -0.84133 -0.74649 -0.72317 -0.68754 -0.67194 -0.63870 -0.60939 -0.57603 -0.56368 -0.55284 -0.53369 -0.50316 -0.49459 -0.47959 -0.46858 -0.45301 -0.45130 -0.43798 -0.42288 -0.41538 -0.41245 -0.40087 -0.39127 -0.38651 -0.37640 -0.37171 -0.36993 -0.36412 -0.36004 -0.34899 -0.33612 -0.33199 -0.32626 -0.31410 -0.31251 -0.29484 -0.28324 -0.26714 -0.25063 -0.24588 -0.23158 -0.22829 -0.22359 -0.21675 -0.19850 -0.04805 -0.02939 -0.00523 0.02666 0.04190 0.05332 0.06558 0.07519 0.08135 0.08702 0.09583 0.10133 0.10873 0.10988 0.11768 0.12687 0.12908 0.13150 0.13618 0.13896 0.15081 0.15543 0.15637 0.16171 0.16598 0.17262 0.18167 0.18993 0.19341 0.20041 0.21282 0.21699 0.22774 0.23845 0.24361 0.24835 0.25577 0.25657 0.26531 0.27321 0.28547 0.29765 0.29977 0.31408 0.31842 0.33533 0.34032 0.35155 0.35722 0.36777 0.37230 0.38120 0.38736 0.39719 0.40592 0.41169 0.41734 0.44118 0.44945 0.45921 0.47693 0.49382 0.50340 0.51509 0.52785 0.53024 0.54449 0.56263 0.57363 0.60197 0.61508 0.63343 0.63960 0.64948 0.66300 0.68237 0.70325 0.72626 0.74901 0.76323 0.78712 0.79652 0.80076 0.80562 0.81612 0.81992 0.84536 0.85551 0.87288 0.88013 0.88427 0.90312 0.92530 0.93336 0.93880 0.96353 0.96941 0.98231 1.00522 1.01517 1.02890 1.03220 1.04486 1.05878 1.06973 1.08369 1.09484 1.10363 1.12154 1.13725 1.14265 1.15183 1.18587 1.20677 1.23285 1.24887 1.26528 1.31370 1.34335 1.45510 1.49857 1.54845 1.64778 1.66461 1.68137 1.69897 1.75788 1.78429 22.36666 22.40428 22.44232 22.51741 22.54704 22.59306 22.59690 22.61707 22.62154 22.64993 31.47096 31.52119 41.47359 41.49269 41.51778 41.53643 41.54303 41.56009 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 36 O O O O O O N N 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 -0.265018 -0.451964 -0.436188 -0.432991 -0.312726 -0.269219 -0.401294 -0.398826 -0.076326 -0.212615 -0.201048 0.016259 -0.076725 -0.348275 0.279026 0.234413 -0.768650 -0.784780 0.300905 0.202936 0.275375 0.237008 0.215691 0.336340 0.201126 0.222043 0.368230 0.370335 0.340219 0.365070 0.257270 0.258734 0.220113 0.249291 0.250789 0.235473 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 O O O O O O N N C C C C C C C C C C -0.265018 -0.081628 -0.095969 -0.067922 -0.312726 -0.269219 -0.064954 -0.030596 0.224579 -0.009680 0.074327 0.253268 0.138965 0.074894 0.279026 0.234413 -0.032534 -0.049226 0.00000 -8.70030930e-01 -2.05461375e+00 6.14622957e-01 1.68693278e+02 -4.86725514e+00 1.53343725e+02 7.33139723e+00 -1.38831012e+00 1.07629924e+02 0.0002 0.0004 0.0006 5.1242 7.3792 11.3431 29.8164 46.3732 66.5309 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.7096 46.3325 66.5086 73.8721 81.1828 83.3391 92.1646 96.5191 104.1175 128.5820 160.8738 184.4882 208.7823 230.6420 235.8165 263.1575 284.5773 295.1575 325.9359 336.0923 352.9726 395.7407 420.1541 451.0067 475.6901 485.6198 496.8925 521.7236 546.1036 571.6932 576.1906 585.4229 603.0834 612.9912 660.1844 678.6332 782.5466 854.9731 909.3341 916.0278 925.2374 951.5669 967.0019 985.1666 990.8458 1001.7558 1027.1971 1043.5599 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