Gaussian 09 GINC-KIMIK2030 CBGUSER 000156046 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.12040000000002 0 1 AuxInfo=1/0/N:12,8,10,9,11,5,6,3,4,7,2,1/E:(2,3,4,5)(6,7)(8,9)/rA:30NNCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s1s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s3;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3470.inp" -scrdir="/scratch/" chk=000156046.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 000156046 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 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 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 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 (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 1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 8 8 9 9 10 10 11 11 12 12 2 7 28 29 30 7 8 9 13 7 10 11 14 8 10 12 15 9 11 12 16 17 18 19 20 21 22 23 24 25 26 27 1.4254 1.4638 1.0194 1.0197 1.0191 1.5478 1.5421 1.5428 1.096 1.548 1.542 1.5428 1.0967 1.5389 1.539 1.5381 1.0957 1.5387 1.5387 1.5385 1.0956 1.1007 1.0971 1.097 1.0964 1.0972 1.097 1.097 1.0972 1.0964 1.0969 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 7 1 1 29 7 7 7 8 8 9 7 7 7 10 10 11 8 8 8 10 10 12 9 9 9 11 11 12 1 1 1 3 3 4 3 3 3 5 5 18 3 3 3 6 6 20 4 4 4 5 5 22 4 4 4 6 6 24 5 5 5 6 6 26 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 28 28 29 30 30 8 9 13 9 13 13 10 11 14 11 14 14 10 12 15 12 15 15 11 12 16 12 16 16 3 4 17 4 17 17 5 18 19 18 19 19 6 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 6 26 27 26 27 27 108.0284 109.3816 109.8369 109.565 108.8151 105.8467 108.5295 110.6888 111.7678 108.5493 107.8433 109.3629 108.5229 110.6788 110.3121 108.5604 109.103 109.6202 109.3165 109.1196 109.7642 109.1189 109.7634 109.7401 109.4414 109.0983 109.7567 109.0917 109.7555 109.6794 112.4716 111.8843 107.5997 109.1201 108.4837 107.073 110.1716 109.9429 110.0158 109.8915 109.9786 106.7826 110.1243 110.5009 109.7836 110.0167 109.7882 106.5639 110.1704 110.0301 109.9218 109.9699 109.9216 106.7689 110.1276 109.7963 110.4398 109.8454 109.9898 106.5798 109.9973 109.9895 109.9861 109.9857 109.9778 106.8552 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 7 7 28 28 2 2 2 28 28 28 8 8 8 9 9 9 13 13 13 7 7 7 9 9 9 13 13 13 7 7 7 8 8 8 13 13 13 10 10 10 11 11 11 14 14 14 7 7 7 11 11 11 14 14 14 7 7 7 10 10 10 14 14 14 10 10 10 12 12 12 15 15 15 8 8 8 12 12 12 15 15 15 8 8 8 10 10 10 15 15 15 11 11 11 12 12 12 16 16 16 9 9 9 12 12 12 16 16 16 9 9 9 11 11 11 16 16 16 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 29 30 29 30 3 4 17 3 4 17 1 4 17 1 4 17 1 4 17 5 18 19 5 18 19 5 18 19 6 20 21 6 20 21 6 20 21 1 3 17 1 3 17 1 3 17 5 22 23 5 22 23 5 22 23 6 24 25 6 24 25 6 24 25 3 18 19 3 18 19 3 18 19 4 22 23 4 22 23 4 22 23 6 26 27 6 26 27 6 26 27 3 20 21 3 20 21 3 20 21 4 24 25 4 24 25 4 24 25 5 26 27 5 26 27 5 26 27 69.2997 -175.4073 -50.2252 65.0678 61.0341 -175.7264 -58.3817 -179.729 -56.4896 60.8552 -173.7614 61.4669 -54.8617 67.2119 -57.5598 -173.8884 -54.957 -179.7287 63.9427 -60.4358 178.3062 60.9782 59.9283 -61.3297 -178.6577 178.3139 57.056 -60.272 59.0397 -62.71 -179.9644 -59.975 178.2753 61.0208 -177.3948 60.8556 -56.3989 173.415 -61.4706 55.7544 -67.5548 57.5595 174.7846 53.9397 179.0541 -63.7209 60.4435 -60.9683 -178.2755 -59.9111 178.6771 61.3699 -179.3266 59.2616 -58.0456 -59.0446 179.8782 62.633 59.9628 -61.1144 -178.3595 179.0538 57.9766 -59.2685 59.256 -179.4554 -62.1802 -60.0085 61.2801 178.5553 179.6991 -59.0123 58.263 -59.2632 62.1845 179.4557 60.0018 -178.5506 -61.2793 -179.7068 -58.2592 59.0121 59.6868 -179.0205 -61.5939 -59.7003 61.5923 179.019 179.994 -58.7134 58.7133 -59.1976 62.8393 179.8094 60.0955 -177.8676 -60.8976 -179.7043 -57.6674 59.3027 59.2053 -179.7468 -62.7394 -60.0918 60.956 177.9634 179.7127 -59.2394 57.768 -59.7489 178.9561 61.5367 59.761 -61.5339 -178.9533 -179.9967 58.7084 -58.7111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29226 LenC2= 5752 LenP2D= 20592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.42D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00563 0.00824 0.00935 0.00940 0.00990 0.00997 0.01091 0.01096 0.01321 0.02602 0.02649 0.02691 0.03810 0.03891 0.03931 0.04522 0.04571 0.04601 0.04648 0.04659 0.04687 0.04689 0.04708 0.04808 0.04973 0.05193 0.05300 0.05453 0.06036 0.06081 0.06226 0.07168 0.07193 0.07452 0.07721 0.07771 0.07781 0.07787 0.07882 0.07940 0.08357 0.08516 0.08647 0.09059 0.09178 0.11460 0.12548 0.14564 0.15596 0.15855 0.16361 0.21647 0.24729 0.25016 0.25338 0.25595 0.25652 0.25692 0.26239 0.26349 0.28177 0.28412 0.28489 0.28779 0.33107 0.33653 0.33995 0.34004 0.34012 0.34014 0.34016 0.34023 0.34025 0.34043 0.34087 0.34110 0.34152 0.34156 0.34176 0.36112 0.42881 0.44079 0.44523 0.47042 RFO step: Lambda=-1.44462673D-07. 1 2 3 0.00134879 0.00000292 0.00000000 0.00000538 0.00000480 0.00000480 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 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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.69137 2.80889 1.95650 1.94310 1.92789 2.93587 2.93570 2.93094 2.09034 2.94001 2.93809 2.93582 2.10143 2.93649 2.93622 2.93602 2.09483 2.93503 2.93546 2.93733 2.09459 2.11843 2.09473 2.09655 2.09000 2.09596 2.09570 2.09513 2.09622 2.09035 2.09649 2.09574 1.98651 1.98503 1.93539 2.05611 1.98341 2.01361 1.88941 1.92422 1.88624 1.91421 1.93012 1.91929 1.89195 1.93083 1.90691 1.90973 1.90918 1.91497 1.90893 1.91073 1.91406 1.90656 1.90908 1.91442 1.90050 1.91271 1.91421 1.91346 1.91040 1.91248 1.95163 1.91511 1.92628 1.90859 1.87860 1.88199 1.91432 1.91686 1.92440 1.91922 1.91924 1.86941 1.91759 1.90940 1.91388 1.91859 1.92263 1.88138 1.91303 1.92394 1.91291 1.92177 1.92067 1.87117 1.91062 1.91151 1.92213 1.92476 1.91442 1.88026 1.91304 1.91974 1.91851 1.92253 1.91982 1.86986 1.42225 -2.42735 -0.81712 1.61646 1.17497 -2.98727 -0.91569 -2.84370 -0.72276 1.34882 -3.07406 1.08443 -0.95561 1.11520 -1.00950 -3.04954 -0.98296 -3.10766 1.13548 -1.06212 3.10992 1.05385 1.03806 -1.07308 -3.12915 -3.12546 1.04658 -1.00949 1.04414 -1.06356 -3.12349 -1.03474 3.14074 1.08081 3.12229 1.01458 -1.04535 3.05371 -1.08291 0.95498 -1.13550 1.01107 3.04896 0.97447 3.12103 -1.12426 1.05644 -1.06155 -3.11712 -1.05067 3.11452 1.05896 3.13425 1.01626 -1.03931 -1.03913 3.13177 1.06705 1.04415 -1.06813 -3.13285 3.13887 1.02659 -1.03813 1.04532 -3.12815 -1.07375 -1.04311 1.06661 3.12100 3.13887 -1.03460 1.01980 -1.04143 1.07788 3.13684 1.04957 -3.11432 -1.05535 -3.13803 -1.01873 1.04024 1.04448 -3.12245 -1.06763 -1.04541 1.07084 3.12566 -3.13772 -1.02146 1.03336 -1.05695 1.04521 3.11595 1.03599 3.13814 -1.07430 3.13614 -1.04489 1.02585 1.05019 -3.12877 -1.06067 -1.04228 1.06195 3.13005 -3.14053 -1.03631 1.03179 -1.04040 3.12822 1.07092 1.04459 -1.06998 -3.12727 3.14158 1.02701 -1.03028 0.00007 -0.00005 0.00002 -0.00005 -0.00004 -0.00002 -0.00002 0.00002 0.00000 0.00006 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00006 -0.00004 -0.00002 0.00000 -0.00003 0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00043 -0.00036 0.00033 0.00002 -0.00024 -0.00002 0.00003 0.00008 -0.00001 0.00012 -0.00002 0.00009 0.00005 -0.00005 0.00007 -0.00002 0.00005 0.00000 0.00000 0.00004 0.00004 0.00039 0.00004 0.00001 -0.00001 0.00002 0.00004 0.00001 0.00003 -0.00001 0.00002 0.00002 0.00032 0.00007 -0.00006 0.00045 0.00069 0.00116 0.00000 -0.00006 -0.00007 0.00003 0.00024 -0.00014 -0.00003 -0.00008 -0.00009 0.00012 0.00004 0.00005 0.00003 0.00000 -0.00007 0.00007 0.00003 -0.00005 -0.00006 0.00005 0.00000 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0.00010 -0.00007 -0.00010 0.00009 -0.00002 -0.00002 -0.00001 0.00025 -0.00003 -0.00019 0.00000 -0.00004 0.00000 -0.00022 0.00007 0.00007 0.00012 0.00004 0.00006 0.00003 -0.00010 -0.00001 -0.00001 -0.00106 0.00037 -0.00045 0.00098 -0.00152 -0.00152 -0.00150 -0.00231 -0.00231 -0.00229 -0.00007 -0.00017 -0.00002 -0.00009 -0.00019 -0.00005 -0.00007 -0.00017 -0.00002 -0.00026 -0.00009 -0.00006 -0.00032 -0.00015 -0.00012 -0.00035 -0.00018 -0.00015 -0.00003 0.00003 0.00004 0.00003 0.00009 0.00010 0.00005 0.00011 0.00012 0.00022 0.00026 0.00012 0.00024 0.00028 0.00014 0.00006 0.00011 -0.00004 -0.00020 -0.00014 -0.00029 -0.00021 -0.00015 -0.00031 -0.00009 -0.00004 -0.00019 -0.00003 -0.00009 -0.00011 0.00015 0.00009 0.00007 0.00011 0.00006 0.00004 0.00027 0.00017 0.00008 0.00033 0.00023 0.00014 0.00020 0.00010 0.00001 0.00005 0.00001 -0.00012 0.00006 0.00002 -0.00011 0.00008 0.00003 -0.00009 -0.00004 -0.00011 -0.00007 0.00004 -0.00002 0.00002 0.00008 0.00002 0.00006 0.00017 0.00023 0.00020 0.00018 0.00024 0.00020 0.00005 0.00011 0.00008 -0.00010 -0.00008 0.00015 -0.00003 -0.00001 0.00022 0.00000 0.00002 0.00025 -0.00018 -0.00022 -0.00013 -0.00008 -0.00012 -0.00003 -0.00007 -0.00011 -0.00003 -0.00024 -0.00036 0.00017 -0.00020 -0.00028 -0.00011 -0.00006 0.00018 0.00000 0.00043 0.00000 -0.00006 0.00002 -0.00005 -0.00005 0.00004 0.00004 -0.00002 0.00006 -0.00005 0.00003 0.00036 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00002 0.00000 0.00061 -0.00053 -0.00028 0.00086 0.00079 0.00171 -0.00005 -0.00012 0.00005 0.00011 0.00021 -0.00019 0.00017 -0.00014 -0.00013 0.00006 0.00009 -0.00005 -0.00006 0.00007 -0.00003 0.00003 -0.00001 0.00000 0.00009 -0.00008 -0.00001 0.00002 0.00001 -0.00003 0.00029 -0.00026 0.00046 -0.00004 -0.00007 -0.00040 0.00008 -0.00015 0.00002 -0.00005 0.00007 0.00003 0.00000 -0.00006 -0.00010 0.00001 0.00005 0.00010 -0.00010 0.00003 0.00010 -0.00003 -0.00005 0.00005 -0.00005 -0.00002 -0.00035 0.00009 0.00004 0.00031 0.00002 0.00001 -0.00004 -0.00009 0.00001 0.00009 -0.00363 0.00146 -0.00332 0.00178 -0.00329 -0.00333 -0.00370 -0.00374 -0.00378 -0.00415 -0.00037 -0.00021 0.00033 -0.00040 -0.00023 0.00031 -0.00012 0.00004 0.00058 -0.00022 -0.00011 -0.00007 -0.00033 -0.00022 -0.00018 -0.00037 -0.00026 -0.00022 0.00006 0.00008 0.00006 0.00013 0.00015 0.00012 -0.00008 -0.00005 -0.00008 0.00006 0.00022 -0.00011 0.00016 0.00032 -0.00001 -0.00007 0.00009 -0.00024 -0.00014 -0.00006 -0.00021 -0.00011 -0.00003 -0.00017 -0.00015 -0.00006 -0.00021 -0.00010 -0.00016 -0.00030 0.00007 0.00001 -0.00014 0.00018 0.00012 -0.00002 0.00032 0.00015 0.00019 0.00027 0.00011 0.00015 0.00025 0.00008 0.00012 -0.00005 -0.00009 -0.00008 0.00002 -0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00009 0.00000 0.00001 -0.00008 0.00001 0.00001 -0.00008 0.00001 0.00004 -0.00003 0.00013 0.00007 0.00001 0.00017 -0.00002 -0.00009 0.00007 0.00003 0.00003 0.00048 0.00006 0.00006 0.00051 0.00008 0.00008 0.00053 -0.00016 -0.00013 -0.00019 -0.00009 -0.00006 -0.00011 -0.00009 -0.00006 -0.00011 2.69113 2.80853 1.95667 1.94290 1.92760 2.93576 2.93564 2.93112 2.09034 2.94044 2.93810 2.93576 2.10146 2.93643 2.93617 2.93607 2.09486 2.93501 2.93552 2.93728 2.09462 2.11879 2.09473 2.09656 2.08997 2.09597 2.09570 2.09513 2.09621 2.09028 2.09648 2.09574 1.98712 1.98451 1.93511 2.05697 1.98420 2.01532 1.88936 1.92410 1.88629 1.91432 1.93033 1.91910 1.89212 1.93069 1.90679 1.90980 1.90927 1.91492 1.90887 1.91080 1.91403 1.90659 1.90907 1.91442 1.90059 1.91264 1.91420 1.91349 1.91041 1.91244 1.95192 1.91485 1.92674 1.90854 1.87853 1.88159 1.91440 1.91671 1.92442 1.91917 1.91931 1.86944 1.91758 1.90934 1.91378 1.91860 1.92268 1.88148 1.91293 1.92397 1.91301 1.92174 1.92062 1.87123 1.91056 1.91149 1.92178 1.92485 1.91446 1.88056 1.91306 1.91975 1.91847 1.92243 1.91983 1.86995 1.41862 -2.42589 -0.82044 1.61824 1.17168 -2.99060 -0.91939 -2.84744 -0.72654 1.34467 -3.07443 1.08422 -0.95528 1.11481 -1.00973 -3.04923 -0.98308 -3.10762 1.13607 -1.06234 3.10981 1.05379 1.03773 -1.07330 -3.12933 -3.12583 1.04632 -1.00970 1.04420 -1.06348 -3.12344 -1.03461 3.14089 1.08093 3.12221 1.01453 -1.04543 3.05377 -1.08269 0.95488 -1.13534 1.01139 3.04896 0.97440 3.12113 -1.12449 1.05630 -1.06161 -3.11732 -1.05078 3.11449 1.05878 3.13410 1.01619 -1.03951 -1.03923 3.13162 1.06674 1.04422 -1.06812 -3.13299 3.13906 1.02672 -1.03816 1.04564 -3.12800 -1.07356 -1.04283 1.06671 3.12115 3.13912 -1.03452 1.01992 -1.04148 1.07778 3.13676 1.04959 -3.11434 -1.05537 -3.13800 -1.01874 1.04023 1.04448 -3.12254 -1.06763 -1.04539 1.07076 3.12567 -3.13771 -1.02155 1.03336 -1.05691 1.04518 3.11608 1.03606 3.13815 -1.07413 3.13612 -1.04498 1.02592 1.05022 -3.12874 -1.06019 -1.04222 1.06200 3.13055 -3.14045 -1.03623 1.03232 -1.04056 3.12808 1.07073 1.04451 -1.07004 -3.12739 3.14150 1.02695 -1.03040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000014 0.009871 0.001350 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.806983e-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 1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 8 8 9 9 10 10 11 11 12 12 2 7 28 29 30 7 8 9 13 7 10 11 14 8 10 12 15 9 11 12 16 17 18 19 20 21 22 23 24 25 26 27 1.4242 1.4864 1.0353 1.0282 1.0202 1.5536 1.5535 1.551 1.1062 1.5558 1.5548 1.5536 1.112 1.5539 1.5538 1.5537 1.1085 1.5532 1.5534 1.5544 1.1084 1.121 1.1085 1.1094 1.106 1.1091 1.109 1.1087 1.1093 1.1062 1.1094 1.109 -DE/DX = 0.0001|-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 = 0.0001|-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 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 2 2 7 1 1 29 7 7 7 8 8 9 7 7 7 10 10 11 8 8 8 10 10 12 9 9 9 11 11 12 1 1 1 3 3 4 3 3 3 5 5 18 3 3 3 6 6 20 4 4 4 5 5 22 4 4 4 6 6 24 5 5 5 6 6 26 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 28 28 29 30 30 8 9 13 9 13 13 10 11 14 11 14 14 10 12 15 12 15 15 11 12 16 12 16 16 3 4 17 4 17 17 5 18 19 18 19 19 6 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 6 26 27 26 27 27 113.8184 113.7341 110.8897 117.8065 113.6409 115.3715 108.2553 110.2496 108.0736 109.6762 110.5877 109.9673 108.4008 110.6287 109.2582 109.4197 109.388 109.7195 109.3738 109.4765 109.6676 109.2378 109.3823 109.688 108.8907 109.5904 109.6762 109.6335 109.4579 109.577 111.8202 109.7275 110.3679 109.3541 107.6361 107.8302 109.6825 109.8277 110.2597 109.9633 109.9643 107.1093 109.8696 109.4004 109.6575 109.927 110.1586 107.7951 109.6084 110.2337 109.6015 110.1095 110.0464 107.2103 109.4704 109.5213 110.1299 110.2807 109.6883 107.7307 109.6089 109.9932 109.9223 110.1526 109.9977 107.1351 -DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 7 7 28 28 2 2 2 28 28 28 8 8 8 9 9 9 13 13 13 7 7 7 9 9 9 13 13 13 7 7 7 8 8 8 13 13 13 10 10 10 11 11 11 14 14 14 7 7 7 11 11 11 14 14 14 7 7 7 10 10 10 14 14 14 10 10 10 12 12 12 15 15 15 8 8 8 12 12 12 15 15 15 8 8 8 10 10 10 15 15 15 11 11 11 12 12 12 16 16 16 9 9 9 12 12 12 16 16 16 9 9 9 11 11 11 16 16 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 29 30 29 30 3 4 17 3 4 17 1 4 17 1 4 17 1 4 17 5 18 19 5 18 19 5 18 19 6 20 21 6 20 21 6 20 21 1 3 17 1 3 17 1 3 17 5 22 23 5 22 23 5 22 23 6 24 25 6 24 25 6 24 25 3 18 19 3 18 19 3 18 19 4 22 23 4 22 23 4 22 23 6 26 27 6 26 27 6 26 27 3 20 21 3 20 21 3 20 21 4 24 25 4 24 25 4 24 25 5 26 27 5 26 27 5 26 81.4888 -139.0769 -46.8177 92.6165 67.3211 -171.1578 -52.4649 -162.9321 -41.4109 77.2819 -176.1305 62.1331 -54.7525 63.8965 -57.8399 -174.7255 -56.3195 -178.0559 65.0585 -60.855 178.1854 60.3813 59.4766 -61.483 -179.2871 -179.0758 59.9646 -57.8394 59.825 -60.9376 -178.9629 -59.2864 179.951 61.9257 178.8938 58.1312 -59.8941 174.9645 -62.0464 54.7165 -65.0593 57.9299 174.6927 55.8329 178.8221 -64.4151 60.5297 -60.8225 -178.5975 -60.199 178.4488 60.6738 179.5794 58.2272 -59.5478 -59.5379 179.4374 61.1372 59.8256 -61.1991 -179.4992 179.8443 58.8195 -59.4806 59.8927 -179.2297 -61.5214 -59.7656 61.112 178.8203 179.8442 -59.2782 58.4301 -59.6693 61.7577 179.7276 60.1359 -178.4371 -60.4672 -179.7957 -58.3687 59.6012 59.8443 -178.9034 -61.1709 -59.8975 61.3548 179.0873 -179.7779 -58.5256 59.2069 -60.5585 59.8859 178.5307 59.3579 179.8024 -61.5529 179.6877 -59.8678 58.777 60.1715 -179.2651 -60.7718 -59.7182 60.8452 179.3384 -179.9394 -59.376 59.1173 -59.6103 179.2336 61.3594 59.8509 -61.3053 -179.1795 179.9995 58.8433 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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4.125381 4.495221 2.199520 3.371412 2.196089 3.989142 2.760377 1.109447 3.508142 2.787787 4.341238 3.506186 2.534068 4.190163 2.520726 5.034779 2.442445 1.784157 0.000000 2.691460 3.311981 2.183650 3.341323 3.978097 2.192343 2.787083 3.498645 1.105981 4.317219 2.761763 3.504206 2.509170 4.162220 5.027442 2.527066 3.819615 3.796233 4.352557 0.000000 4.032985 4.532553 2.189318 3.978807 3.376416 2.197677 3.510038 2.789493 1.109136 4.337171 3.499855 2.794742 2.526044 5.027167 4.201827 2.525142 4.338858 2.580655 3.799951 1.789738 0.000000 4.113147 5.037235 3.379591 2.199963 2.197495 3.987242 2.768822 2.791748 4.338820 1.108995 3.507699 3.504029 4.195506 2.521517 2.517811 5.031759 2.456198 3.801478 2.583871 5.048040 5.068544 0.000000 4.663150 5.883017 3.983439 2.191596 2.196461 3.357648 3.492676 3.505194 4.325061 1.108698 2.776345 2.777062 5.025956 2.520254 2.524662 4.176045 3.705283 4.359089 3.800687 5.034741 5.057450 1.785126 0.000000 4.010776 5.407830 3.985865 2.189927 3.372872 2.199546 3.517117 4.337679 3.500998 2.779457 1.109270 2.791780 5.022720 2.518557 4.192669 2.527791 4.344933 5.063766 5.063023 3.778976 4.361366 3.787667 2.556786 0.000000 2.689251 4.019305 3.361872 2.195456 3.985232 2.189609 2.810863 4.331050 2.765697 3.504688 1.106167 3.503082 4.166522 2.530597 5.031346 2.515525 3.843631 5.053411 5.060117 2.538205 3.776664 4.361900 3.787616 1.789262 0.000000 5.395172 6.567473 3.989411 3.373929 2.196223 2.198880 4.344349 3.506453 3.508847 2.783964 2.793985 1.109416 5.039943 4.198308 2.521857 2.525204 4.988264 3.796148 4.360101 4.359276 3.806180 3.792321 2.566088 2.586450 3.801160 0.000000 5.400042 6.288617 3.370137 3.985224 2.195011 2.196589 4.339608 2.785888 2.790945 3.502689 3.507937 1.109016 4.203367 5.035144 2.524961 2.523844 4.983487 2.574174 3.795458 3.802704 2.587460 4.358942 3.789587 3.803482 4.355054 1.784857 0.000000 1.035336 2.070576 3.406288 2.573591 4.851205 4.154669 2.092554 4.599022 3.851078 4.024933 3.150099 5.178984 3.720729 2.345195 5.869141 4.870098 2.576016 5.524185 4.806583 3.479434 4.906632 4.252890 4.685843 3.949587 2.696705 5.730127 6.023414 0.000000 2.109965 1.028245 3.722025 4.246635 5.785781 5.590571 2.929322 4.894084 4.656503 5.307579 5.090435 6.430116 3.319419 4.281451 6.691518 6.401707 2.775280 5.638911 4.752153 4.306532 5.425522 5.187909 6.245831 6.058249 4.789653 7.242844 7.032488 2.435331 0.000000 2.057783 1.020193 3.622051 4.506363 5.988414 5.098751 3.250429 5.092796 4.005205 5.757835 4.822996 6.229666 3.165016 4.742009 7.007908 5.675616 3.647129 5.654697 5.298100 3.314035 4.675735 5.954457 6.657011 5.859238 4.282005 7.083324 6.711846 2.629678 1.731200 0.000000 1.5995476 0.8063544 0.7982024 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= 155 155 155 155 156 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29226 LenC2= 5747 LenP2D= 20517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.55D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 156 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -500.351097940929 -500.397226453878 -0.046128512949 -500.637486918721 -0.240260464843 -500.638702787722 -0.001215869001 -500.640281437675 -0.001578649953 -500.640318056582 -0.000036618907 -500.640324842717 -0.000006786136 -500.640467480603 -0.000142637886 -500.640468972063 -0.000001491460 -500.640468909507 0.000000062556 -500.640469051107 -0.000000141600 -500.640469052629 -0.000000001522 -500.640469052914 -0.000000000285 -500.640469052905 0.000000000010 -500.640469053 14 4.986194564323e+02 -2.775262097138e+03 9.705122444431e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.09117269e-01 -3.80860542e-01 -7.20931768e-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 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 0.009118629 -0.004867695 0.015054776 -0.017991690 0.006056827 0.005555171 0.005440026 0.002773180 0.002385562 0.002516074 0.002836705 0.005527553 -0.001943689 -0.000261611 0.001660922 -0.001011666 0.001244106 -0.002793187 0.010796861 -0.000301403 0.004108174 0.000809454 -0.001927380 -0.002536753 -0.003622473 -0.002435655 0.001515728 -0.000186292 0.000993933 -0.002706299 -0.003419848 -0.002455986 0.002246227 0.002933217 -0.000139523 0.001164325 -0.008357257 -0.000968518 -0.000043109 -0.004761701 -0.006539644 -0.004037135 0.006124045 0.002500425 -0.004624201 0.002472223 -0.002502384 0.007070112 0.000667887 0.007809153 -0.014576460 0.002197024 0.005634992 0.003890170 -0.002396350 0.002556471 -0.007532391 -0.005940432 -0.002689788 0.001833853 0.002956662 0.006730957 0.002551106 -0.002242264 0.002293265 -0.007591190 0.004590640 -0.005747151 -0.000408920 0.005696768 -0.005455167 -0.001995714 -0.006027738 -0.001275397 0.003146264 0.005979020 -0.005550494 -0.000853900 0.003203330 0.006160579 0.003539017 0.001734393 -0.017811334 -0.006398249 -0.004358905 0.012164726 -0.019014719 -0.004975947 0.001173813 0.013863266 0.019014719 0.006045965 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -500.651826026320 -500.651835702062 -0.000009675742 -500.651835511544 0.000000190519 -500.651836018206 -0.000000506662 -500.651836025121 -0.000000006915 -500.651836026015 -0.000000000894 -500.651836026019 -0.000000000004 -500.651836026018 0.000000000000 -500.651836026 8 4.979459453069e+02 -2.759647168567e+03 9.632038929501e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 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 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 -13.996838 -13.989813 -9.907582 -9.889834 -9.885469 -9.881383 -9.879326 -9.875541 -9.873984 -9.873731 -9.872522 -9.865507 -0.865710 -0.773512 -0.706009 -0.677883 -0.677070 -0.647497 -0.582309 -0.569614 -0.514582 -0.507105 -0.501251 -0.453215 -0.447447 -0.434236 -0.403792 -0.391293 -0.384944 -0.383237 -0.357086 -0.344789 -0.338356 -0.332316 -0.330628 -0.326780 -0.286100 -0.275821 -0.271719 -0.268985 -0.266762 -0.230208 -0.229358 -0.225943 -0.180132 -0.167464 0.069285 0.077489 0.091587 0.113413 0.114852 0.118384 0.123905 0.137018 0.141532 0.143625 0.146839 0.157858 0.160419 0.170166 0.175758 0.183891 0.185192 0.202860 0.209075 0.209706 0.213341 0.217143 0.218468 0.234616 0.235800 0.241907 0.244889 0.248013 0.255846 0.277099 0.286219 0.289313 0.304834 0.314109 0.319485 0.328703 0.354993 0.364316 0.366646 0.390315 0.404023 0.423031 0.437568 0.442971 0.464077 0.467549 0.470977 0.486521 0.495538 0.500671 0.511896 0.520678 0.525832 0.536501 0.540312 0.552106 0.558253 0.581768 0.603638 0.662946 0.695955 0.705524 0.731713 0.760687 0.783971 0.796175 0.818330 0.823192 0.861885 0.869599 0.931404 0.950889 0.963340 0.968377 1.019527 1.034321 1.048735 1.061226 1.074417 1.084387 1.102953 1.140769 1.163882 1.168702 1.185790 1.206066 1.220864 1.226489 1.253428 1.263441 1.298082 1.331835 1.370363 1.395271 1.471427 1.492473 1.503420 1.570837 22.454400 22.606750 22.615801 22.617583 22.690441 22.691991 22.698726 22.700261 22.707894 22.722874 31.439773 31.527122 22.050103 22.051133 15.958837 15.958384 15.959215 15.959218 15.957439 15.958062 15.957432 15.957585 15.957335 15.957329 1.901492 1.296257 1.652867 1.394859 1.388247 1.641291 1.425843 1.522861 1.289459 1.301934 1.374888 1.107637 1.304214 1.342858 1.267716 1.259804 1.058407 1.004991 1.144330 1.108204 1.167080 1.117339 1.107682 1.100933 1.383719 1.316075 1.300055 1.275600 1.276756 1.355139 1.341682 1.341233 1.695168 1.724280 1.277478 1.554355 1.175623 1.074730 1.074044 1.047094 1.127588 1.226287 1.245848 1.214027 1.108381 1.181506 1.267871 1.403248 1.394966 1.527660 1.618774 1.349690 1.371731 1.509203 1.377329 1.164049 1.441264 1.338870 1.498259 1.495261 1.588712 1.393094 1.751702 1.508499 1.631255 1.483976 1.049196 1.276513 1.238638 1.394040 1.671983 1.682613 1.788019 1.717195 1.586395 1.598653 2.272509 2.576049 2.418649 2.449155 2.384330 2.367273 2.365031 2.178917 2.336196 2.314180 2.219915 2.127270 2.283385 2.322945 2.226409 2.125722 2.122139 1.384308 1.466964 1.790255 2.027960 2.298250 1.977003 1.798561 2.076585 2.030297 2.679775 2.776854 3.199951 2.910223 3.089194 3.041903 3.022026 2.921342 3.164746 3.165490 3.134629 3.051388 2.953713 2.899251 2.827997 2.770084 2.823332 2.745786 2.788114 2.942933 2.759951 2.802191 2.793432 3.036309 2.993982 2.954884 3.214768 2.995146 3.088233 3.624783 57.425244 57.417620 57.417807 57.414743 57.384573 57.375061 57.400284 57.386964 57.381977 57.388440 80.079227 80.063505 4.979459453069D+02 PT1282.900S 2017-08-30T19:39:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 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-0.05310 0.12961 -0.03162 -0.01694 -0.01852 0.00455 -0.02254 -0.01083 -0.00447 0.00422 -0.00110 0.00323 0.02606 -0.07839 0.00451 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 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H 1S|2S 1.15940 0.83093 0.83357 0.80811 0.86813 0.89586 1.24439 0.13394 0.12135 0.47460 1.15924 0.83135 0.82770 0.74916 0.95630 1.15618 0.96125 0.26050 0.49843 0.18797 1.17432 0.81409 0.72152 0.58373 0.88262 0.88285 0.85053 0.07774 0.12929 -0.00470 1.17433 0.81410 0.71835 0.60762 0.86207 0.87733 0.87210 0.09327 0.10220 0.05229 1.17434 0.81416 0.72047 0.58119 0.88452 0.85658 0.86601 0.09259 0.03834 0.05523 1.17434 0.81416 0.72048 0.58289 0.85677 0.85661 0.89388 0.03569 0.03332 0.12216 1.17442 0.81402 0.72948 0.59180 0.80586 0.87859 0.88543 0.00606 0.01713 0.11429 1.17430 0.81418 0.72007 0.65207 0.86773 0.88300 0.90294 0.09476 0.16241 0.19997 1.17429 0.81419 0.72045 0.64983 0.89594 0.88609 0.87649 0.14852 0.13852 0.14671 1.17431 0.81417 0.72074 0.65025 0.87754 0.88451 0.88992 0.13754 0.13649 0.18474 1.17429 0.81418 0.72054 0.64649 0.90987 0.88141 0.86576 0.18070 0.16032 0.09237 1.17431 0.81419 0.72115 0.64652 0.88073 0.90549 0.86615 0.16225 0.19565 0.08764 0.51592 0.25240 0.51822 0.30007 0.51927 0.29153 0.51951 0.29108 0.51686 0.29659 0.51473 0.29141 0.51501 0.28982 0.51268 0.27315 0.51512 0.30205 0.51518 0.28676 0.51475 0.29235 0.51503 0.30063 0.51411 0.27310 0.51518 0.29439 0.51514 0.29258 0.50676 0.25381 0.50078 0.23861 0.50112 0.20676 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 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 -0.370278 -0.588081 -0.111984 -0.173670 -0.083437 -0.090303 -0.017094 -0.471441 -0.451023 -0.470197 -0.445929 -0.454101 0.231680 0.181704 0.189198 0.189407 0.186547 0.193856 0.195174 0.214174 0.182826 0.198056 0.192904 0.184345 0.212798 0.190432 0.192278 0.239436 0.260609 0.292115 0.00000 -4.91052708e-01 -3.27199265e-01 -3.84964894e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2481 -0.8317 -0.9785 1.7908 -65.6847 -74.6271 -73.4380 2.2399 2.0266 1.2055 5.5652 -3.3771 -2.1881 2.2399 2.0266 1.2055 -50.2189 -4.7554 4.4353 1.8362 -5.8405 -2.1578 -6.7249 1.2511 1.4399 -1.9161 -1107.1347 -560.4607 -541.8849 -6.3182 -0.1720 6.8279 8.5680 -0.0818 -4.8111 -314.6365 -288.6560 -184.5987 7.8973 3.2927 -2.8177 0 -500.651836 6.265E-9 4.225E-5 4.1376058,-2.5108187,-1.6267872,1.6652925,1.5067042,0.896242 C01 [X(C10H18N2)] -0.4910527 -0.3271993 -0.3849649 @ 0.000175519 -0.000012069 0.000030258 -0.000223910 -0.000023281 -0.000009830 0.000002272 0.000031317 -0.000056247 0.000072357 -0.000032275 -0.000003795 -0.000004246 0.000019073 0.000011798 -0.000005480 -0.000006198 -0.000010817 -0.000115958 0.000040782 0.000096873 -0.000021689 -0.000019256 0.000004002 0.000000555 -0.000030958 0.000050684 0.000009394 0.000015813 -0.000009090 0.000005365 -0.000044037 -0.000003492 -0.000003516 -0.000000987 0.000020318 -0.000012233 -0.000014490 0.000030495 0.000003940 0.000012103 -0.000018960 0.000000054 0.000027767 0.000012763 0.000000662 -0.000020820 -0.000002985 0.000023715 0.000006099 -0.000055043 -0.000010579 -0.000002287 0.000032044 -0.000005198 0.000022273 0.000024936 -0.000000245 -0.000030052 -0.000005639 -0.000014496 -0.000017739 0.000009630 0.000009830 0.000034432 0.000003696 0.000020806 0.000039426 -0.000010053 0.000010925 0.000008590 -0.000035146 0.000001623 0.000005931 -0.000049408 -0.000008534 0.000006468 0.000004213 -0.000012012 -0.000001863 0.000015084 -0.000034328 -0.000000377 -0.000073546 0.000070646 0.000009581 0.000010999 0.000064759 -0.000022966 -0.000013741 148.12040000000002 AuxInfo=1/0/N:12,8,10,9,11,5,6,3,4,7,2,1/E:(2,3,4,5)(6,7)(8,9)/rA:30NNCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s1s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s3;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000156046 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H18N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.12040000000002 0 1 AuxInfo=1/0/N:12,8,10,9,11,5,6,3,4,7,2,1/E:(2,3,4,5)(6,7)(8,9)/rA:30NNCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s1s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s3;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30105.inp" -scrdir="/scratch/" chk=000156046-Freq.chk nprocshared=8 mem=21GB #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 000156046 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 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 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 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 (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| 0.000219 0.000064 0.019488 0.004628 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.606438e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 797.8455091766 156 360 156 46 46 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 30 30 30 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 0 148.12040000000002 AuxInfo=1/0/N:12,8,10,9,11,5,6,3,4,7,2,1/E:(2,3,4,5)(6,7)(8,9)/rA:30NNCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s1s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s3;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.424212 0.000000 2.517883 3.048458 0.000000 2.488179 3.782080 2.536962 0.000000 4.355158 5.284395 2.540506 2.540268 0.000000 3.657448 4.758861 2.540733 2.536799 2.539861 0.000000 1.486403 2.438769 1.553594 1.555785 2.964228 2.994053 0.000000 3.855547 4.410781 1.553506 2.973046 1.553921 2.976723 2.517760 0.000000 3.039650 3.760398 1.550986 2.964696 2.976307 1.553151 2.546996 2.538009 0.000000 3.839313 4.949306 2.976348 1.554772 1.553780 2.972436 2.522874 2.535901 3.581100 0.000000 3.023451 4.380703 2.975448 1.553569 2.979896 1.553379 2.556780 3.587832 2.527353 2.537143 0.000000 4.680526 5.727452 2.976977 2.975277 1.553677 1.554367 3.590582 2.537426 2.539143 2.533568 2.540002 0.000000 2.720182 2.689777 1.106159 3.487883 3.510448 3.505157 2.168766 2.201251 2.191087 3.974874 3.967663 3.986685 0.000000 2.699466 3.994708 3.502666 1.112030 3.506146 3.506077 2.190509 3.976477 3.970541 2.191307 2.194547 3.982048 4.330775 0.000000 5.399421 6.267122 3.505245 3.503147 1.108534 3.505187 3.961223 2.191581 3.982003 2.187766 3.982448 2.191629 4.360906 4.349867 0.000000 4.425488 5.499002 3.504480 3.500715 3.504036 1.108410 4.000277 3.979667 2.190923 3.974739 2.188301 2.190709 4.352240 4.352414 4.352047 0.000000 2.150811 2.672928 2.173859 2.178354 3.256289 3.967308 1.121025 2.676281 3.501400 2.684730 3.511069 4.263208 2.510213 2.531256 4.054694 5.024925 0.000000 4.691005 5.098269 2.193246 3.982868 2.195358 3.370174 3.489627 1.108485 2.788732 3.504276 4.337373 2.785863 2.540472 5.030031 2.525693 4.190715 3.695656 0.000000 4.125381 4.495221 2.199520 3.371412 2.196089 3.989143 2.760377 1.109447 3.508141 2.787788 4.341239 3.506186 2.534068 4.190163 2.520726 5.034779 2.442445 1.784157 0.000000 2.691460 3.311981 2.183651 3.341323 3.978096 2.192343 2.787083 3.498645 1.105981 4.317219 2.761763 3.504205 2.509170 4.162219 5.027441 2.527066 3.819615 3.796233 4.352557 0.000000 4.032985 4.532553 2.189319 3.978807 3.376416 2.197678 3.510038 2.789494 1.109137 4.337171 3.499855 2.794742 2.526044 5.027168 4.201827 2.525142 4.338858 2.580655 3.799951 1.789738 0.000000 4.113147 5.037235 3.379591 2.199963 2.197494 3.987242 2.768822 2.791749 4.338819 1.108994 3.507698 3.504029 4.195507 2.521516 2.517811 5.031759 2.456198 3.801478 2.583871 5.048040 5.068544 0.000000 4.663150 5.883017 3.983439 2.191596 2.196461 3.357648 3.492675 3.505194 4.325061 1.108697 2.776345 2.777062 5.025956 2.520254 2.524662 4.176046 3.705283 4.359088 3.800687 5.034741 5.057450 1.785124 0.000000 4.010777 5.407830 3.985865 2.189927 3.372871 2.199545 3.517117 4.337679 3.500998 2.779458 1.109270 2.791780 5.022720 2.518558 4.192669 2.527790 4.344933 5.063765 5.063023 3.778975 4.361365 3.787667 2.556787 0.000000 2.689251 4.019304 3.361872 2.195456 3.985232 2.189609 2.810863 4.331050 2.765697 3.504688 1.106167 3.503082 4.166521 2.530597 5.031346 2.515525 3.843631 5.053411 5.060117 2.538204 3.776664 4.361899 3.787616 1.789262 0.000000 5.395172 6.567473 3.989411 3.373929 2.196223 2.198880 4.344349 3.506453 3.508847 2.783964 2.793985 1.109417 5.039942 4.198308 2.521858 2.525204 4.988264 3.796148 4.360102 4.359276 3.806181 3.792320 2.566089 2.586449 3.801160 0.000000 5.400041 6.288617 3.370137 3.985224 2.195012 2.196589 4.339608 2.785888 2.790945 3.502689 3.507936 1.109016 4.203367 5.035144 2.524961 2.523843 4.983487 2.574174 3.795458 3.802703 2.587459 4.358941 3.789588 3.803481 4.355054 1.784857 0.000000 1.035336 2.070576 3.406288 2.573591 4.851204 4.154668 2.092555 4.599022 3.851077 4.024933 3.150099 5.178984 3.720729 2.345194 5.869141 4.870098 2.576017 5.524185 4.806583 3.479434 4.906632 4.252890 4.685843 3.949587 2.696704 5.730126 6.023414 0.000000 2.109964 1.028245 3.722024 4.246634 5.785781 5.590571 2.929322 4.894084 4.656502 5.307580 5.090435 6.430116 3.319419 4.281450 6.691518 6.401707 2.775280 5.638911 4.752153 4.306532 5.425521 5.187910 6.245830 6.058249 4.789653 7.242844 7.032487 2.435331 0.000000 2.057782 1.020193 3.622051 4.506362 5.988413 5.098751 3.250429 5.092796 4.005204 5.757835 4.822996 6.229665 3.165016 4.742009 7.007908 5.675616 3.647129 5.654697 5.298100 3.314035 4.675734 5.954458 6.657010 5.859238 4.282004 7.083324 6.711845 2.629678 1.731200 0.000000 C10H18N2 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 0 148.12040000000002 AuxInfo=1/0/N:12,8,10,9,11,5,6,3,4,7,2,1/E:(2,3,4,5)(6,7)(8,9)/rA:30NNCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s1s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s3;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5995476 0.8063544 0.7982024 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29226 LenC2= 5747 LenP2D= 20517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.55D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 156 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -500.379443397868 -500.422683436529 -0.043240038662 -500.648803594975 -0.226120158446 -500.649817914801 -0.001014319826 -500.651582714527 -0.001764799726 -500.651620900430 -0.000038185904 -500.651627938447 -0.000007038017 -500.651814657911 -0.000186719464 -500.651816093548 -0.000001435637 -500.651816046847 0.000000046701 -500.651816150506 -0.000000103659 -500.651816151988 -0.000000001482 -500.651816152184 -0.000000000196 -500.651816152188 -0.000000000004 -500.651816152191 -0.000000000003 -500.651816152 15 4.979460317570e+02 -2.759647240455e+03 9.632038833696e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017315. IVT= 94066 IEndB= 94066 NGot= 2818572288 MDV= 2743489842 LenX= 2743489842 LenY= 2743465065 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= 12246 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 2818571828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931901. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.44D-15 1.08D-09 XBig12= 1.01D+02 1.91D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.44D-15 1.08D-09 XBig12= 5.21D+00 2.64D-01. 90 vectors produced by pass 2 Test12= 5.44D-15 1.08D-09 XBig12= 6.89D-03 8.45D-03. 90 vectors produced by pass 3 Test12= 5.44D-15 1.08D-09 XBig12= 1.77D-06 1.32D-04. 42 vectors produced by pass 4 Test12= 5.44D-15 1.08D-09 XBig12= 1.28D-10 1.64D-06. 3 vectors produced by pass 5 Test12= 5.44D-15 1.08D-09 XBig12= 9.25D-15 9.47D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 405 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.763 -2.190 104.950 0.847 -0.395 104.278 183.604 -4.431 175.732 1.828 -0.655 173.714 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1119.500S 2017-08-30T19:41:44.000+02:00 -13.99684 -13.98981 -9.90758 -9.88983 -9.88547 -9.88138 -9.87932 -9.87554 -9.87398 -9.87373 -9.87252 -9.86551 -0.86571 -0.77351 -0.70601 -0.67788 -0.67707 -0.64750 -0.58231 -0.56961 -0.51458 -0.50711 -0.50125 -0.45321 -0.44745 -0.43424 -0.40379 -0.39129 -0.38494 -0.38324 -0.35709 -0.34479 -0.33836 -0.33231 -0.33063 -0.32678 -0.28610 -0.27582 -0.27172 -0.26899 -0.26676 -0.23021 -0.22936 -0.22594 -0.18013 -0.16747 0.06928 0.07749 0.09159 0.11341 0.11485 0.11838 0.12390 0.13702 0.14153 0.14363 0.14684 0.15786 0.16042 0.17017 0.17576 0.18389 0.18519 0.20286 0.20908 0.20971 0.21334 0.21714 0.21847 0.23462 0.23580 0.24191 0.24489 0.24801 0.25585 0.27710 0.28622 0.28931 0.30483 0.31411 0.31949 0.32870 0.35499 0.36432 0.36664 0.39032 0.40402 0.42303 0.43757 0.44297 0.46408 0.46755 0.47098 0.48652 0.49554 0.50067 0.51190 0.52068 0.52583 0.53650 0.54031 0.55211 0.55825 0.58177 0.60363 0.66295 0.69595 0.70552 0.73171 0.76071 0.78397 0.79619 0.81834 0.82319 0.86188 0.86960 0.93140 0.95089 0.96334 0.96838 1.01953 1.03432 1.04874 1.06122 1.07442 1.08439 1.10295 1.14077 1.16388 1.16870 1.18579 1.20607 1.22086 1.22649 1.25343 1.26344 1.29810 1.33183 1.37036 1.39527 1.47142 1.49248 1.50342 1.57083 22.45440 22.60675 22.61580 22.61759 22.69044 22.69199 22.69873 22.70026 22.70789 22.72287 31.43977 31.52712 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 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 -0.370285 -0.588065 -0.111925 -0.173493 -0.083391 -0.090359 -0.017201 -0.471454 -0.451034 -0.470271 -0.445906 -0.454142 0.231671 0.181703 0.189193 0.189412 0.186541 0.193870 0.195170 0.214182 0.182831 0.198034 0.192901 0.184321 0.212789 0.190435 0.192307 0.239439 0.260611 0.292115 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C C C C C C C -0.130847 -0.035339 0.119747 0.008210 0.105802 0.099053 0.169339 -0.082413 -0.054021 -0.079335 -0.048796 -0.071400 0.00000 4.99641685e-01 3.17061318e-01 -3.82402202e-01 1.21763380e+02 -2.18986899e+00 1.04949583e+02 8.47407740e-01 -3.94561865e-01 1.04277630e+02 -0.0003 0.0003 0.0005 17.0770 30.3219 45.0599 86.5647 151.1557 214.2059 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 86.1118 151.0013 214.2015 284.2545 306.9378 322.2902 336.0709 378.1237 405.7690 419.3470 426.9723 430.7171 486.2440 548.7577 629.6371 635.2422 663.6499 739.7062 760.8462 797.5493 809.5037 817.7451 866.8424 873.3058 899.8142 916.3755 937.6384 964.2706 978.5569 1011.7450 1042.5259 1050.9396 1058.2597 1075.1606 1089.0338 1099.7295 1101.3698 1109.3840 1112.6716 1118.0431 1148.3251 1182.4608 1207.7406 1221.1037 1251.1119 1272.1902 1292.3645 1295.1541 1299.9984 1305.3762 1315.1467 1325.0711 1326.9735 1337.7192 1342.1750 1353.0092 1358.5367 1367.9147 1372.6281 1450.4756 1457.3357 1459.2810 1465.0720 1468.8497 1479.7564 1645.2653 2839.8096 2941.8585 2956.6730 2960.4498 2963.6762 2970.7411 2974.5943 2989.8320 2998.2002 3013.4598 3019.6274 3019.9707 3022.5361 3037.6363 3042.7202 3317.3987 3401.4603 3587.2329 3.3198 3.0806 2.6450 2.3918 1.8232 1.5547 2.9637 1.8750 2.4946 1.9369 1.5156 1.7077 4.2227 2.7831 3.7083 3.5558 3.2180 1.8785 3.4950 2.9519 2.6072 2.7456 1.5656 1.5820 2.0807 2.0671 2.0513 2.1444 2.1425 4.0577 2.1386 1.8398 1.9769 1.5867 1.7521 1.5338 1.3821 1.0215 1.0524 1.0322 2.3209 1.2341 1.1490 1.4230 1.7089 1.6266 1.8775 1.9733 2.1216 2.1808 1.4412 1.3276 1.3182 1.4134 1.4328 1.4332 1.4845 1.5207 1.5978 1.0829 1.0867 1.0925 1.0959 1.1765 1.0917 1.0882 1.0821 1.0788 1.0629 1.0615 1.0624 1.0674 1.0651 1.0817 1.0818 1.1027 1.0960 1.0943 1.0993 1.1001 1.0991 1.0742 1.0477 1.0958 0.0145 0.0414 0.0715 0.1139 0.1012 0.0951 0.1972 0.1580 0.2420 0.2007 0.1628 0.1867 0.5882 0.4938 0.8662 0.8454 0.8351 0.6056 1.1920 1.1063 1.0066 1.0818 0.6931 0.7109 0.9926 1.0227 1.0625 1.1748 1.2088 2.4472 1.3694 1.1972 1.3045 1.0807 1.2243 1.0929 0.9877 0.7407 0.7676 0.7602 1.8031 1.0166 0.9874 1.2501 1.5760 1.5511 1.8475 1.9503 2.1126 2.1895 1.4687 1.3734 1.3676 1.4902 1.5207 1.5458 1.6143 1.6765 1.7737 1.3424 1.3598 1.3707 1.3859 1.4955 1.4085 1.7355 5.1414 5.5011 5.4747 5.4811 5.4978 5.5500 5.5527 5.6973 5.7297 5.9000 5.8878 5.8802 5.9173 5.9809 5.9956 6.9652 7.1420 8.3082 3.1525 4.2822 3.2025 10.5608 5.6596 17.5822 2.0658 22.3628 37.3242 52.2836 98.9102 4.2938 6.5160 4.0617 1.2844 5.2695 6.0942 55.1670 9.4253 2.9042 1.0327 1.1301 0.3855 0.7304 1.6030 0.0364 1.3725 7.5642 4.1334 0.6927 1.5127 0.0700 1.3885 4.2094 4.2675 10.0508 3.0177 0.3706 0.1150 0.7470 1.7176 0.2164 0.4734 5.7539 0.0965 0.4994 0.2505 0.3071 0.3507 0.2701 0.5910 0.1152 0.0806 0.5810 0.7984 2.7712 2.7854 0.8963 7.8962 0.0983 4.9555 25.6129 15.7558 2.5896 7.3316 7.1321 90.7771 41.8044 16.7375 41.9855 39.7486 11.5174 135.6043 171.7963 100.7154 5.2857 14.0024 98.6938 59.8958 24.4432 49.3899 21.0605 23.8868 2.6520 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 -0.03 0.05 -0.10 -0.11 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