Gaussian 09 GINC-KIMIK2065 CBGUSER 000047229 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.16199999999986 0 1 AuxInfo=1/0/N:8,18,10,11,6,7,12,13,14,15,5,9,16,17,4,3,2,1/E:(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,17.1/rA:40OO1NNCCCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s5;s7;s3;s3;s9;s9;s12;s13;s1s14s15;s1s2s4;s4;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15315.inp" -scrdir="/scratch/" chk=000047229.chk nprocshared=4 mem=3GB #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 000047229 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R37 R38 R39 R40 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 18 18 18 16 17 17 5 10 11 17 18 37 6 8 19 7 20 21 9 22 23 24 25 26 12 13 27 28 29 30 31 32 14 33 15 34 16 35 16 36 38 39 40 1.361 1.4084 1.2275 1.4631 1.4621 1.4621 1.3796 1.4444 1.0153 1.5401 1.529 1.0993 1.5362 1.0996 1.0971 1.508 1.0973 1.0969 1.0959 1.0952 1.0962 1.3866 1.3865 1.0944 1.0962 1.0968 1.0972 1.0964 1.0938 1.3949 1.0862 1.3949 1.0863 1.3949 1.0867 1.3948 1.0866 1.0927 1.0927 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 A69 A70 16 5 5 10 17 17 18 3 3 3 6 6 8 5 5 5 7 7 20 6 6 6 9 9 22 5 5 5 24 24 25 7 7 12 3 3 3 27 27 28 3 3 3 30 30 31 9 9 14 9 9 15 12 12 16 13 13 16 1 1 14 1 1 2 4 4 4 38 38 39 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 17 10 11 11 18 37 37 6 8 19 8 19 19 7 20 21 20 21 21 9 22 23 22 23 23 24 25 26 25 26 26 12 13 13 27 28 29 28 29 29 30 31 32 31 32 32 14 33 33 15 34 34 16 35 35 16 36 36 14 15 15 2 4 4 38 39 40 39 40 40 114.9493 110.4287 110.4346 110.4916 123.5613 118.2281 118.2106 110.9032 109.5495 110.6617 110.429 107.2651 107.969 114.9635 108.0252 111.0345 108.0287 110.2409 103.8833 113.8779 109.9321 110.7435 108.4553 108.3515 105.0804 112.3754 111.8762 110.6177 108.1064 107.4387 106.127 119.4045 119.3886 121.2069 112.0808 112.4407 110.3799 109.0794 104.8668 107.6286 110.2847 112.4381 112.534 107.4372 104.5299 109.2041 119.3895 121.1503 119.4602 119.4001 121.1438 119.4559 120.0052 119.6179 120.3769 120.0008 119.6291 120.3701 119.957 120.0455 119.9976 123.644 110.7507 125.6052 108.1838 108.1739 111.4277 109.2995 109.8558 109.8485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 16 16 10 10 10 11 11 11 5 5 5 11 11 11 5 5 5 10 10 10 18 18 37 37 17 17 17 37 37 37 3 3 3 8 8 8 19 19 19 3 3 3 6 6 6 19 19 19 5 5 5 20 20 20 21 21 21 6 6 22 22 23 23 7 7 13 13 7 7 12 12 9 9 33 33 9 9 34 34 12 12 35 35 13 13 36 36 1 1 1 1 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 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 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 17 17 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 17 17 17 17 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 14 15 2 4 6 8 19 6 8 19 27 28 29 27 28 29 30 31 32 30 31 32 1 2 1 2 38 39 40 38 39 40 7 20 21 7 20 21 7 20 21 24 25 26 24 25 26 24 25 26 9 22 23 9 22 23 9 22 23 12 13 12 13 12 13 14 33 14 33 15 34 15 34 16 35 16 35 16 36 16 36 1 15 1 15 1 14 1 14 89.9991 -89.9535 -0.1226 179.9945 177.859 -59.9927 58.9402 55.3503 177.4986 -63.5685 69.0171 -54.2944 -174.4909 -168.5076 68.1809 -52.0156 172.6135 52.7279 -71.0952 50.1417 -69.7439 166.433 179.9972 0.1171 -0.0188 -179.8988 -120.6362 121.0712 0.2253 59.3798 -58.9128 -179.7587 58.6275 179.3242 -67.3799 -63.0067 57.6901 170.986 179.5737 -59.7296 53.5663 -47.2168 74.617 -167.2926 75.2146 -162.9516 -44.8612 -167.8006 -45.9668 72.1236 -177.215 60.8618 -54.814 62.0902 -59.833 -175.5088 -50.7995 -172.7227 71.6015 -90.0411 89.9994 32.6944 -147.265 146.2526 -33.7068 -179.9533 0.1709 0.0053 -179.8705 179.9618 -0.1759 0.0031 179.8654 -0.0101 -179.9845 179.8679 -0.1066 -0.0069 179.9768 -179.8715 0.1122 -179.9463 0.0063 0.0279 179.9806 179.9548 0.0022 -0.0288 -179.9814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 240 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 9654 LenP2D= 30594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.28D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00285 0.00479 0.00522 0.00729 0.00877 0.00934 0.01104 0.01433 0.01564 0.01587 0.01784 0.01961 0.02156 0.02166 0.02179 0.02196 0.02201 0.02214 0.02218 0.02250 0.02533 0.03374 0.04006 0.04177 0.04565 0.05088 0.05251 0.05435 0.05640 0.05670 0.06214 0.07055 0.07087 0.07399 0.07492 0.07519 0.07811 0.08575 0.08742 0.12435 0.12632 0.14903 0.15598 0.15920 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16021 0.16048 0.16168 0.16400 0.17046 0.18120 0.20855 0.21602 0.21965 0.22008 0.22043 0.22572 0.23442 0.24137 0.24698 0.24830 0.24973 0.25059 0.27466 0.28513 0.29197 0.29860 0.31642 0.33067 0.33800 0.33925 0.33982 0.34013 0.34032 0.34076 0.34093 0.34123 0.34193 0.34232 0.34294 0.34425 0.34466 0.34502 0.34517 0.34874 0.35141 0.35203 0.35248 0.35623 0.35898 0.37128 0.39521 0.41453 0.42268 0.42371 0.44316 0.45242 0.46454 0.46680 0.47177 0.47711 0.49383 0.50086 0.90874 RFO step: Lambda=-9.15654168D-07. 1 2 3 0.00260970 0.00000370 0.00000000 0.00000184 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 A67 A68 A69 A70 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 2.70586 2.70725 2.36442 2.82923 2.79734 2.79793 2.59830 2.76721 1.92782 2.93690 2.92274 2.12644 2.93891 2.09350 2.09035 2.87237 2.09055 2.08987 2.08773 2.08542 2.08830 2.68195 2.68284 2.08198 2.11768 2.08749 2.08714 2.11709 2.08409 2.66832 2.07272 2.66745 2.07299 2.66054 2.06868 2.66099 2.06871 2.08976 2.08972 2.08155 2.05366 1.97814 1.96608 1.92528 2.13160 2.04600 2.10559 1.94352 1.94446 1.90743 1.92946 1.85819 1.87743 1.99085 1.88381 1.92748 1.91125 1.90139 1.84320 1.94894 1.90492 1.88544 1.92097 1.93866 1.86239 1.93462 1.96019 1.91340 1.88923 1.89104 1.87309 2.11321 2.10682 2.06246 1.93248 1.97819 1.90336 1.88787 1.87610 1.88254 1.90622 1.97561 1.93548 1.88429 1.87610 1.88289 2.11657 2.08324 2.08337 2.11684 2.08292 2.08341 2.07753 2.11777 2.08789 2.07734 2.11767 2.08817 2.08249 2.08316 2.11560 2.18120 1.87692 2.22506 1.94319 1.94287 1.88401 1.90072 1.89595 1.89596 1.62298 -1.58457 -0.00162 3.13621 -3.06355 -0.90061 1.17166 1.01820 -3.10205 -1.02978 1.09394 -1.03113 -3.12839 -2.96630 1.19181 -0.90544 3.10330 1.00351 -1.11547 0.87370 -1.22609 2.93811 -3.14033 -0.00263 0.00128 3.13898 -2.07506 2.08367 0.00440 1.06652 -1.05794 -3.13721 1.01191 3.14006 -1.13625 -1.15950 0.96865 2.97552 3.08953 -1.06551 0.94136 -0.87179 1.24394 -2.95863 1.29908 -2.86837 -0.78776 -2.96191 -0.84618 1.23443 -3.04335 1.11202 -0.90660 1.12686 -1.00095 -3.01957 -0.88107 -3.00888 1.25568 -1.57234 1.52852 0.54620 -2.63612 2.60488 -0.57744 3.09562 -0.04766 -0.00624 3.13366 -3.09528 0.05249 0.00674 -3.12867 0.00094 3.13949 -3.13896 -0.00042 -0.00193 -3.13937 3.13349 -0.00395 3.07848 0.00412 -0.06011 -3.13448 -3.07797 -0.00363 0.05954 3.13388 -0.00004 0.00009 0.00014 0.00013 0.00005 0.00007 0.00001 0.00008 -0.00004 0.00003 0.00005 0.00011 -0.00007 -0.00005 0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00003 0.00007 -0.00001 0.00006 -0.00003 -0.00002 0.00005 0.00000 -0.00001 0.00004 -0.00004 0.00004 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00006 0.00016 -0.00004 0.00007 -0.00001 -0.00005 -0.00004 0.00009 0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00005 -0.00002 -0.00003 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00004 0.00002 0.00007 0.00003 -0.00010 -0.00003 0.00001 -0.00005 -0.00001 0.00007 0.00002 -0.00008 0.00002 -0.00002 0.00003 0.00007 -0.00001 0.00006 -0.00005 -0.00001 0.00007 -0.00004 -0.00003 -0.00001 0.00003 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00013 0.00014 -0.00001 0.00005 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00010 0.00009 -0.00009 0.00015 0.00000 0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00004 -0.00001 -0.00001 0.00001 0.00004 0.00004 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00014 0.00011 -0.00013 0.00012 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00011 0.00006 0.00004 0.00009 0.00013 0.00005 0.00000 0.00000 -0.00001 -0.00007 0.00009 0.00002 0.00014 -0.00006 -0.00006 -0.00014 -0.00004 -0.00004 -0.00001 -0.00006 -0.00005 0.00000 -0.00001 -0.00006 0.00000 -0.00007 -0.00007 -0.00001 -0.00003 -0.00005 0.00002 -0.00002 0.00002 -0.00002 -0.00005 -0.00003 -0.00005 -0.00005 -0.00005 0.00001 -0.00008 -0.00006 -0.00010 0.00005 -0.00006 -0.00017 0.00023 -0.00019 -0.00002 -0.00007 0.00009 0.00003 0.00017 -0.00004 0.00005 -0.00002 0.00002 -0.00012 0.00012 -0.00012 -0.00013 -0.00015 0.00014 0.00012 0.00013 -0.00013 -0.00005 0.00001 0.00009 0.00000 0.00008 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-0.00006 -0.00026 0.00010 0.00012 -0.00013 -0.00012 -0.00007 -0.00008 0.00013 0.00012 0.00000 0.00004 0.00001 -0.00014 -0.00027 -0.00003 0.00002 0.00011 -0.00001 0.00030 -0.00012 0.00013 -0.00035 0.00008 0.00012 0.00029 0.00008 0.00010 0.00007 0.00013 0.00009 0.00006 0.00012 0.00013 0.00012 0.00014 0.00014 0.00011 0.00007 0.00015 0.00000 0.00003 0.00002 0.00002 0.00009 0.00007 0.00010 0.00013 0.00012 0.00005 0.00032 0.00023 0.00046 0.00003 0.00003 0.00022 -0.00025 0.00048 0.00001 0.00005 -0.00005 -0.00011 -0.00042 0.00015 -0.00015 -0.00005 -0.00001 0.00017 -0.00013 0.00013 0.00025 0.00017 -0.00025 -0.00014 -0.00016 0.00027 0.00011 -0.00016 -0.00026 0.00012 -0.00008 0.00017 -0.00009 -0.00007 -0.00011 0.00015 -0.00001 0.00000 -0.00008 0.00004 -0.00006 0.00005 0.00005 -0.00003 -0.00006 0.00004 0.00000 0.00011 -0.00011 0.00005 0.00010 -0.00016 0.00006 -0.00008 0.00003 0.00002 -0.00013 0.00010 -0.00020 0.00025 -0.00006 0.00001 0.00005 -0.00006 0.00013 0.00007 -0.00001 -0.00014 -0.00002 -0.00003 0.00544 0.00525 -0.00014 0.00092 0.00238 0.00268 0.00220 0.00176 0.00206 0.00158 -0.00155 -0.00157 -0.00172 -0.00072 -0.00074 -0.00089 0.00101 0.00106 0.00093 0.00032 0.00037 0.00024 -0.00068 0.00043 -0.00039 0.00071 0.00019 0.00024 0.00024 -0.00010 -0.00006 -0.00006 0.00081 0.00078 0.00051 0.00048 0.00045 0.00018 0.00106 0.00104 0.00077 -0.00234 -0.00241 -0.00255 -0.00175 -0.00182 -0.00196 -0.00214 -0.00221 -0.00235 -0.00060 -0.00054 -0.00057 -0.00050 -0.00044 -0.00048 -0.00043 -0.00037 -0.00040 -0.00455 -0.00444 -0.00432 -0.00421 -0.00477 -0.00465 0.00011 0.00043 0.00000 0.00032 -0.00022 -0.00028 -0.00010 -0.00017 0.00008 -0.00014 -0.00024 -0.00046 0.00012 0.00021 0.00019 0.00027 -0.00024 -0.00006 -0.00002 0.00016 0.00016 -0.00004 0.00007 -0.00012 0.00011 0.00010 0.00005 -0.00005 -0.00014 0.00002 0.00002 0.00011 -0.00002 0.00023 -0.00004 0.00015 -0.00021 0.00002 0.00007 0.00015 0.00004 0.00006 0.00006 0.00007 0.00004 0.00006 0.00012 0.00007 0.00011 0.00006 0.00006 0.00011 0.00004 0.00009 0.00003 0.00001 0.00004 0.00000 0.00004 0.00004 0.00004 0.00008 0.00007 0.00006 0.00024 0.00017 0.00036 0.00008 -0.00003 0.00004 -0.00002 0.00029 0.00000 -0.00003 0.00005 -0.00008 -0.00025 0.00011 -0.00010 -0.00007 0.00001 0.00005 -0.00001 0.00001 0.00012 0.00002 -0.00011 -0.00002 -0.00003 0.00013 0.00006 -0.00015 -0.00017 0.00012 0.00000 0.00016 -0.00003 -0.00013 -0.00010 0.00011 -0.00007 -0.00005 0.00007 0.00004 -0.00011 0.00002 0.00002 0.00000 0.00009 -0.00003 0.00006 0.00000 -0.00005 0.00010 0.00000 -0.00010 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00005 -0.00016 0.00014 0.00000 -0.00008 0.00013 -0.00004 0.00017 0.00006 -0.00005 -0.00007 -0.00006 -0.00007 0.00414 0.00394 -0.00118 0.00244 0.00184 0.00211 0.00178 0.00128 0.00155 0.00122 -0.00115 -0.00109 -0.00116 -0.00046 -0.00040 -0.00047 0.00073 0.00078 0.00079 0.00015 0.00020 0.00021 -0.00214 0.00159 -0.00180 0.00194 0.00027 0.00019 0.00026 -0.00009 -0.00017 -0.00009 0.00038 0.00040 0.00029 0.00014 0.00016 0.00005 0.00046 0.00048 0.00037 -0.00134 -0.00142 -0.00148 -0.00094 -0.00102 -0.00108 -0.00115 -0.00123 -0.00129 -0.00021 -0.00017 -0.00021 -0.00017 -0.00013 -0.00017 -0.00019 -0.00014 -0.00019 -0.00321 -0.00327 -0.00312 -0.00318 -0.00323 -0.00330 0.00000 0.00014 0.00006 0.00020 -0.00006 -0.00004 -0.00012 -0.00009 -0.00003 -0.00001 -0.00018 -0.00016 0.00015 0.00003 0.00012 0.00001 -0.00013 0.00006 -0.00016 0.00004 0.00009 -0.00012 0.00020 -0.00001 2.70597 2.70735 2.36447 2.82918 2.79720 2.79795 2.59832 2.76732 1.92780 2.93713 2.92270 2.12660 2.93870 2.09351 2.09042 2.87252 2.09058 2.08993 2.08779 2.08548 2.08834 2.68201 2.68295 2.08205 2.11779 2.08756 2.08720 2.11720 2.08413 2.66841 2.07275 2.66747 2.07303 2.66054 2.06872 2.66103 2.06875 2.08984 2.08980 2.08161 2.05390 1.97831 1.96645 1.92536 2.13157 2.04604 2.10557 1.94381 1.94445 1.90741 1.92951 1.85811 1.87718 1.99096 1.88371 1.92741 1.91126 1.90144 1.84319 1.94896 1.90504 1.88546 1.92086 1.93864 1.86237 1.93475 1.96025 1.91326 1.88906 1.89116 1.87309 2.11337 2.10679 2.06233 1.93238 1.97829 1.90330 1.88782 1.87617 1.88258 1.90611 1.97563 1.93550 1.88429 1.87619 1.88286 2.11663 2.08324 2.08332 2.11694 2.08292 2.08331 2.07753 2.11778 2.08787 2.07731 2.11765 2.08822 2.08233 2.08331 2.11560 2.18112 1.87705 2.22502 1.94336 1.94293 1.88396 1.90065 1.89589 1.89589 1.62712 -1.58063 -0.00279 3.13865 -3.06171 -0.89850 1.17344 1.01949 -3.10049 -1.02856 1.09279 -1.03222 -3.12955 -2.96676 1.19141 -0.90592 3.10403 1.00429 -1.11469 0.87385 -1.22588 2.93832 3.14071 -0.00104 -0.00052 3.14092 -2.07479 2.08386 0.00466 1.06643 -1.05810 -3.13730 1.01229 3.14046 -1.13596 -1.15935 0.96881 2.97558 3.08999 -1.06503 0.94174 -0.87313 1.24252 -2.96011 1.29815 -2.86939 -0.78884 -2.96306 -0.84741 1.23314 -3.04357 1.11185 -0.90681 1.12669 -1.00107 -3.01973 -0.88126 -3.00903 1.25550 -1.57555 1.52525 0.54308 -2.63931 2.60165 -0.58074 3.09562 -0.04751 -0.00618 3.13387 -3.09534 0.05246 0.00663 -3.12877 0.00091 3.13948 -3.13914 -0.00057 -0.00178 -3.13934 3.13361 -0.00395 3.07835 0.00418 -0.06027 -3.13444 -3.07788 -0.00375 0.05974 3.13388 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000044 0.009268 0.002609 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.498578e-06 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 R37 R38 R39 R40 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 18 18 18 16 17 17 5 10 11 17 18 37 6 8 19 7 20 21 9 22 23 24 25 26 12 13 27 28 29 30 31 32 14 33 15 34 16 35 16 36 38 39 40 1.4319 1.4326 1.2512 1.4972 1.4803 1.4806 1.375 1.4643 1.0202 1.5541 1.5466 1.1253 1.5552 1.1078 1.1062 1.52 1.1063 1.1059 1.1048 1.1036 1.1051 1.4192 1.4197 1.1017 1.1206 1.1047 1.1045 1.1203 1.1029 1.412 1.0968 1.4116 1.097 1.4079 1.0947 1.4081 1.0947 1.1059 1.1058 1.1015 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 A67 A68 A69 A70 16 5 5 10 17 17 18 3 3 3 6 6 8 5 5 5 7 7 20 6 6 6 9 9 22 5 5 5 24 24 25 7 7 12 3 3 3 27 27 28 3 3 3 30 30 31 9 9 14 9 9 15 12 12 16 13 13 16 1 1 14 1 1 2 4 4 4 38 38 39 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 17 10 11 11 18 37 37 6 8 19 8 19 19 7 20 21 20 21 21 9 22 23 22 23 23 24 25 26 25 26 26 12 13 13 27 28 29 28 29 29 30 31 32 31 32 32 14 33 33 15 34 34 16 35 35 16 36 36 14 15 15 2 4 4 38 39 40 39 40 40 117.6661 113.3392 112.6483 110.3105 122.1316 117.2269 120.6415 111.3553 111.4092 109.2877 110.55 106.4664 107.5689 114.0675 107.9341 110.4367 109.5068 108.9417 105.6077 111.6662 109.144 108.0277 110.0632 111.0769 106.7073 110.8454 112.3106 109.63 108.2448 108.3489 107.3199 121.0779 120.7118 118.1705 110.7232 113.3417 109.0547 108.167 107.4925 107.8616 109.2181 113.1941 110.8949 107.9619 107.4927 107.8817 121.2704 119.3611 119.3684 121.2861 119.3425 119.3704 119.0337 121.339 119.6271 119.0228 121.3336 119.6432 119.3179 119.3564 121.215 124.9738 107.5394 127.4863 111.3367 111.3182 107.9456 108.9034 108.6298 108.6303 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 16 16 10 10 10 11 11 11 5 5 5 11 11 11 5 5 5 10 10 10 18 18 37 37 17 17 17 37 37 37 3 3 3 8 8 8 19 19 19 3 3 3 6 6 6 19 19 19 5 5 5 20 20 20 21 21 21 6 6 22 22 23 23 7 7 13 13 7 7 12 12 9 9 33 33 9 9 34 34 12 12 35 35 13 13 36 1 1 1 1 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 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 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 16 16 17 17 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 17 17 17 17 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 14 15 2 4 6 8 19 6 8 19 27 28 29 27 28 29 30 31 32 30 31 32 1 2 1 2 38 39 40 38 39 40 7 20 21 7 20 21 7 20 21 24 25 26 24 25 26 24 25 26 9 22 23 9 22 23 9 22 23 12 13 12 13 12 13 14 33 14 33 15 34 15 34 16 35 16 35 16 36 16 36 1 15 1 15 1 14 1 92.9901 -90.7893 -0.0926 179.6915 -175.5282 -51.601 67.1311 58.3387 -177.7341 -59.002 62.6784 -59.0796 -179.2433 -169.9564 68.2856 -51.8781 177.8061 57.497 -63.912 50.0595 -70.2496 168.3414 180.0723 -0.1507 0.0733 179.8503 -118.8921 119.3858 0.252 61.1069 -60.6152 -179.749 57.9783 179.9123 -65.1025 -66.4343 55.4997 170.4849 177.017 -61.0489 53.9362 -49.9497 71.2728 -169.5171 74.4321 -164.3455 -45.1354 -169.7049 -48.4824 70.7277 -174.3714 63.7142 -51.9441 64.5643 -57.3501 -173.0084 -50.4818 -172.3963 71.9454 -90.0883 87.5778 31.2951 -151.0388 149.2488 -33.0851 177.3661 -2.7305 -0.3578 179.5456 -177.3462 3.0077 0.3863 -179.2598 0.0541 179.8794 -179.8493 -0.024 -0.1103 -179.8726 179.5357 -0.2266 176.3841 0.2358 -3.4443 -179.5926 -176.3549 -0.2081 3.4115 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 228.16199999999986 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8.379456 1.480602 10.145190 2.478078 2.969827 3.581245 3.846982 4.601671 2.430012 0.000000 3.737319 4.576741 5.560838 5.801907 4.822324 3.400375 2.559628 5.140319 1.419225 6.923801 5.889294 0.000000 3.737276 4.553505 4.897262 5.790879 4.728813 3.373096 2.555407 5.627414 1.419695 6.353887 4.664423 2.435603 0.000000 2.450851 3.516067 6.819278 4.455345 6.118485 4.624485 3.862003 6.525974 2.467471 8.227109 6.965856 1.412014 2.822769 0.000000 2.451538 3.485694 6.285412 4.441377 6.044046 4.603873 3.858948 6.918543 2.467672 7.749567 5.957820 2.823114 1.411555 2.453545 0.000000 1.431878 2.825115 7.109853 3.600212 6.622034 5.101769 4.351282 7.285601 2.832046 8.570542 6.977833 2.430139 2.429811 1.407897 1.408134 0.000000 1.432616 1.251199 9.170525 1.374962 8.589630 7.041329 6.605163 9.349055 5.126465 10.647749 8.845110 4.590936 4.578176 3.323196 3.305852 2.451041 0.000000 3.671041 2.925707 11.558795 1.464346 10.957328 9.418258 9.076355 11.743695 7.608256 13.034389 11.132772 7.019841 7.002409 5.702780 5.681523 4.912018 2.485270 0.000000 8.551665 8.301535 2.149577 10.319627 1.125266 2.161712 3.539513 2.170028 4.701392 2.807473 2.729291 5.504036 5.392507 6.716704 6.624401 7.188399 8.946689 11.217368 0.000000 6.427046 6.295374 3.456930 8.213504 2.168631 1.107831 2.190106 2.724669 2.828517 4.647755 3.972197 3.222936 3.839901 4.399204 4.872186 5.086104 6.854279 9.164921 2.465174 0.000000 6.231804 6.066577 2.824859 7.998462 2.199889 1.106166 2.181538 3.507069 2.708700 4.219786 2.685925 3.698249 3.083341 4.698199 4.227062 4.898953 6.637504 8.940620 2.454913 1.763605 0.000000 6.258012 7.027247 3.461080 8.404391 2.881670 2.184245 1.106270 2.835470 2.165161 4.592969 4.327478 2.706785 3.417232 4.100154 4.603531 4.857064 7.157889 9.626615 3.882988 2.497938 3.088620 0.000000 6.271245 7.036436 2.628852 8.414647 2.772551 2.169389 1.105913 3.442415 2.177717 3.940792 3.055942 3.423802 2.725484 4.612610 4.116891 4.870386 7.168971 9.635152 3.777775 3.085018 2.571087 1.774912 0.000000 8.589942 9.107125 2.708950 10.683367 2.197437 2.924733 2.952429 1.104779 4.396444 3.100929 4.125408 4.988198 5.497762 6.400032 6.807256 7.173929 9.391519 11.837943 3.097135 3.251494 3.944252 2.387112 3.086924 0.000000 9.787908 9.934669 2.895165 11.749655 2.214917 3.510990 4.216527 1.103556 5.644465 2.731527 4.239207 6.238494 6.666461 7.619955 7.976232 8.375664 10.407475 12.782881 2.460771 3.667328 4.354121 3.906252 4.388377 1.789350 0.000000 8.430023 8.547064 3.457259 10.333163 2.182131 2.670691 3.330643 1.105081 4.519715 3.982222 4.648972 4.810546 5.727090 6.153029 6.898077 7.062003 9.009665 11.348040 2.567822 2.382609 3.673088 2.892881 3.927659 1.791761 1.779089 0.000000 10.303450 10.675793 2.135244 12.365214 2.778298 4.179214 4.556835 2.583572 6.062113 1.101736 3.389911 7.020915 6.764253 8.386654 8.171007 8.875728 11.047060 13.476273 3.247420 4.847462 4.777250 4.475504 4.166686 2.558390 2.217086 3.664299 0.000000 10.571705 10.580687 2.182103 12.468393 2.798614 4.261289 5.114194 3.268724 6.501849 1.120627 2.806150 7.540185 7.014733 8.823415 8.374969 9.175372 11.120036 13.446951 2.656722 4.909446 4.515509 5.344239 4.793008 3.754801 2.838417 4.211900 1.799866 0.000000 10.400758 10.746515 2.116414 12.407924 3.431463 4.634988 4.987400 3.938388 6.350073 1.104654 2.602603 7.543669 6.689725 8.801192 8.075308 9.017166 11.115768 13.493892 3.785233 5.535931 4.867949 5.245900 4.310442 3.945220 3.782342 5.023902 1.779248 1.798734 0.000000 8.930981 9.143321 2.118629 10.790246 3.425840 3.982564 4.343279 4.630873 5.334698 2.591518 1.104469 6.688045 5.245507 7.732471 6.514948 7.641445 9.535438 11.804461 3.723285 5.024634 3.715704 5.048106 3.596537 4.753422 4.913284 5.538488 3.575952 3.054855 2.273740 0.000000 8.766579 8.543266 2.180340 10.464590 2.771681 3.342590 4.310831 4.200227 5.249456 2.820267 1.120318 6.451631 5.297921 7.478046 6.500685 7.482547 9.148305 11.339695 2.545020 4.162475 2.885722 5.069633 3.987773 4.723169 4.448429 4.900922 3.852092 2.740386 3.098487 1.799479 0.000000 7.267426 7.383142 2.138510 9.091467 2.779096 2.646457 3.056409 4.211017 3.790417 3.389969 1.102854 5.128133 3.654120 6.088281 4.901276 5.976959 7.809779 10.088726 3.151225 3.676103 2.117377 3.992176 2.560629 4.413154 4.828785 4.857118 4.229151 3.847970 3.574277 1.780000 1.797263 0.000000 4.618624 5.353121 5.652873 6.583169 4.739066 3.487903 2.763886 4.737990 2.178015 6.900199 6.224213 1.096838 3.431518 2.171617 3.919935 3.422882 5.412589 7.755219 5.421175 3.089122 4.049536 2.502310 3.744762 4.570825 5.804393 4.242143 6.846989 7.489147 7.620057 7.070674 6.764697 5.616265 0.000000 4.618888 5.320123 4.426218 6.566910 4.569242 3.442032 2.756550 5.639193 2.178352 5.842045 3.963990 3.431430 1.096979 3.919710 2.171344 3.422789 5.394736 7.728699 5.219628 4.162327 2.997392 3.742710 2.522504 5.514450 6.598499 5.934382 6.369638 6.516859 6.033376 4.395492 4.650113 2.912352 4.340532 0.000000 2.667572 3.650782 7.725469 4.322245 6.909665 5.448009 4.748688 7.164239 3.464373 9.097786 7.956919 2.190894 3.917344 1.094698 3.438572 2.168951 3.373834 5.498458 7.470692 5.056385 5.597640 4.817703 5.569669 7.043781 8.239383 6.658054 9.186163 9.668402 9.727476 8.758374 8.434795 7.115918 2.519368 5.014244 0.000000 2.668863 3.599522 6.879919 4.297108 6.793061 5.417168 4.744214 7.787281 3.464568 8.324761 6.349631 3.917708 2.190435 3.438661 1.094713 2.169351 3.344012 5.459864 7.323873 5.771369 4.890063 5.562556 4.835428 7.688063 8.814463 7.841749 8.836354 8.936690 8.543934 6.788970 6.857978 5.254663 5.014494 2.518935 4.330755 0.000000 2.319287 3.222759 10.797752 1.020160 10.318560 8.778029 8.101459 10.994656 6.581633 12.269754 10.497543 5.979983 5.975746 4.610145 4.605252 3.750935 2.052983 2.169741 10.785410 8.650988 8.446928 8.553940 8.564969 10.894797 12.081562 10.677562 12.617194 12.842113 12.662059 11.087223 10.910761 9.435378 6.757526 6.751204 4.446162 4.437388 0.000000 4.287755 3.678316 12.323645 2.132046 11.642520 10.096317 9.732640 12.328123 8.262379 13.794366 11.986523 7.518923 7.789116 6.160492 6.490236 5.556871 3.213306 1.105855 11.909949 9.758431 9.697664 10.191201 10.355275 12.409879 13.369992 11.857887 14.178984 14.209987 14.299323 12.694752 12.202047 10.959580 8.147572 8.589479 5.766446 6.373334 2.579499 0.000000 4.288205 3.681827 12.113729 2.131802 11.616388 10.092455 9.729501 12.484421 8.260386 13.589562 11.583221 7.803166 7.500784 6.507880 6.139684 5.556334 3.215894 1.105835 11.877733 9.927026 9.542979 10.343474 10.196617 12.564799 13.522310 12.156519 14.084207 14.011696 13.979748 12.183651 11.789827 10.516207 8.611601 8.120188 6.405846 5.728830 2.576582 1.799487 0.000000 3.929049 2.463584 11.190007 2.086048 10.529146 9.015513 8.851831 11.363879 7.448405 12.650736 10.726339 6.902576 6.878154 5.681939 5.652257 4.951897 2.537708 1.101508 10.688187 8.710931 8.480384 9.448758 9.455646 11.557039 12.367704 10.944898 13.131343 12.980824 13.149611 11.446150 10.833851 9.712742 7.617009 7.579768 5.531537 5.478069 3.017867 1.792900 1.792888 0.000000 1.2287534 0.1238232 0.1207185 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= 213 213 213 213 213 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 9552 LenP2D= 30197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 7.24D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 212 213 213 213 213 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -805.123666984089 -805.085211917048 0.038455067041 -805.407404270042 -0.322192352994 -805.265258665376 0.142145604667 -805.509814027684 -0.244555362308 -805.554812594793 -0.044998567109 -805.555502401445 -0.000689806651 -805.555727942626 -0.000225541181 -805.555746495820 -0.000018553194 -805.555749010043 -0.000002514223 -805.555993591715 -0.000244581673 -805.555993840833 -0.000000249118 -805.555993771049 0.000000069784 -805.555993904608 -0.000000133559 -805.555993911287 -0.000000006679 -805.555993911859 -0.000000000572 -805.555993911911 -0.000000000052 -805.555993911932 -0.000000000021 -805.555993912 18 8.026617024193e+02 -4.454379232177e+03 1.557866440000e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 402653184 MDV= 84948739 LenX= 84948739 LenY= 84898122 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.52138066e-01 -6.57081182e-02 -1.09753449e-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 37 38 39 40 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.046967064 0.001422149 -0.011951169 -0.018116122 -0.013224454 0.030696124 -0.000838634 -0.004600625 -0.006945067 -0.018625393 0.007131012 -0.011836976 0.013661192 0.017671962 -0.009777142 0.005002030 0.002655374 0.006064330 -0.002622303 0.001805797 -0.007958700 -0.002246393 0.008480061 0.006700743 -0.035563022 0.002337615 0.004448094 -0.008391691 -0.000491429 -0.014308340 -0.001984277 -0.008803685 -0.014533706 0.011827667 0.008520242 0.003583532 0.009961151 -0.009892549 -0.004967172 0.005569435 0.011684472 0.004783404 0.003573381 -0.011774629 -0.006382527 -0.038495239 0.003899802 -0.000481577 0.030683232 0.002206391 -0.009609878 0.004264855 0.000883983 -0.002628518 -0.003648534 -0.007616298 0.013310712 0.000736747 0.004117531 0.005197109 0.001411030 -0.005985254 -0.001638702 -0.003717345 0.005597479 0.001834503 -0.006415901 -0.004873211 -0.002046371 0.000372967 -0.000667436 -0.005718386 -0.005811322 0.000653103 0.000984612 0.004295920 0.002982718 0.004288244 0.000297596 0.006035819 0.001913199 -0.005942069 -0.003909167 0.013367961 -0.000029173 -0.005294632 -0.003778719 -0.005636573 -0.001682323 -0.003135118 0.000860548 -0.007785720 0.012527578 0.006568634 0.002777435 0.001498279 -0.004228562 0.004589081 0.001844598 -0.004929526 -0.003646594 -0.002300117 0.006064116 0.003048761 0.001644005 0.005427686 -0.004082666 -0.001761079 -0.001040215 0.002327999 -0.004701240 0.008096388 0.002714464 0.007489320 0.007119325 -0.008523174 0.002035700 -0.004478670 -0.000689404 0.002248456 0.046967064 0.010082653 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -805.573805887092 -805.573853087192 -0.000047200100 -805.573853060870 0.000000026323 -805.573853265885 -0.000000205015 -805.573853301579 -0.000000035694 -805.573853310990 -0.000000009411 -805.573853311477 -0.000000000487 -805.573853311542 -0.000000000065 -805.573853311521 0.000000000021 -805.573853312 9 8.014981036287e+02 -4.407894339764e+03 1.535354927679e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 402653184 MDV= 84948739 LenX= 84948739 LenY= 84898122 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796519 -18.741577 -14.031244 -13.985049 -10.041824 -9.957944 -9.932583 -9.924303 -9.908613 -9.905756 -9.905131 -9.904129 -9.904089 -9.901723 -9.901634 -9.887978 -9.887354 -9.880036 -1.001988 -0.927535 -0.852493 -0.830334 -0.775259 -0.716766 -0.686692 -0.674500 -0.658348 -0.638393 -0.620111 -0.585216 -0.565924 -0.551480 -0.544544 -0.524030 -0.498268 -0.482920 -0.436381 -0.432974 -0.427205 -0.422715 -0.407628 -0.404034 -0.401206 -0.398145 -0.380354 -0.374727 -0.371926 -0.364122 -0.357195 -0.353988 -0.349249 -0.341901 -0.338714 -0.336286 -0.323107 -0.314476 -0.311749 -0.303614 -0.299479 -0.287980 -0.277333 -0.274032 -0.248396 -0.227960 -0.223566 -0.218512 -0.205762 -0.157180 -0.035222 -0.030408 -0.000301 0.053730 0.071755 0.079544 0.083729 0.092107 0.094596 0.103172 0.106879 0.111093 0.114674 0.128398 0.136947 0.140138 0.143375 0.144839 0.146944 0.149624 0.152488 0.155239 0.159818 0.168289 0.172804 0.176437 0.179802 0.181268 0.190751 0.194104 0.197159 0.200932 0.219354 0.222079 0.225240 0.227592 0.233914 0.238742 0.253933 0.257954 0.266769 0.270388 0.286774 0.290781 0.300478 0.300749 0.302936 0.309789 0.317789 0.329788 0.332326 0.338689 0.342870 0.343415 0.350255 0.356811 0.360441 0.372416 0.383041 0.393215 0.401942 0.403778 0.406125 0.413238 0.421232 0.426964 0.434981 0.436669 0.442853 0.453835 0.456782 0.478120 0.480115 0.491600 0.500034 0.520135 0.529180 0.543341 0.559736 0.570616 0.596935 0.599912 0.613021 0.627051 0.634859 0.643368 0.657634 0.674011 0.699097 0.722330 0.737361 0.746681 0.773754 0.784753 0.826841 0.843261 0.851186 0.858961 0.885228 0.886496 0.902174 0.910000 0.919192 0.941392 0.946991 0.955882 0.979761 0.998003 1.007639 1.014629 1.050039 1.051983 1.060240 1.060865 1.062908 1.089615 1.093026 1.103414 1.113571 1.117817 1.134255 1.149267 1.162295 1.191207 1.223996 1.230257 1.252450 1.283334 1.303243 1.314931 1.328339 1.366220 1.369331 1.439291 1.491365 1.548659 1.668128 1.757537 22.323643 22.357017 22.493115 22.532495 22.542481 22.582174 22.583311 22.603049 22.630860 22.654023 22.682324 22.706767 22.708056 22.788200 31.459704 31.538177 41.537108 41.557926 29.115777 29.117548 22.046483 22.050197 15.960283 15.957070 15.958328 15.960563 15.955477 15.957474 15.957615 15.953870 15.954865 15.954674 15.955045 15.957324 15.956471 15.956398 2.429959 2.753662 2.059532 1.717284 1.529776 1.464937 1.573489 1.608380 1.536022 1.462295 1.573934 1.472309 1.598665 1.437868 1.636674 1.536532 1.420931 1.397898 1.129796 1.154620 1.626536 1.236943 1.148494 1.529303 1.212400 1.323591 1.276667 1.488802 1.303595 1.279297 1.323281 1.228374 1.122405 1.656785 1.147956 1.162349 1.170764 1.226423 1.294735 1.458840 1.448796 1.305580 1.318576 1.313050 2.359558 2.327100 1.187270 1.897877 1.506689 1.646992 1.385663 1.583836 2.411304 1.831403 1.228303 1.387357 1.560236 1.125001 1.425677 1.342899 1.146268 1.245047 1.442086 1.248102 1.096205 1.047355 1.202616 1.211452 1.510428 1.100333 1.250190 1.164388 1.340332 1.132730 1.041950 1.274013 1.221683 1.223944 1.355593 1.197501 1.475129 1.531753 1.076631 1.496172 1.302313 1.769399 1.297098 1.546143 1.399050 1.520812 1.289031 1.617181 1.384861 1.902992 1.298232 1.371568 1.591605 1.356237 1.704360 1.606689 1.769838 1.493520 1.548999 2.443080 1.667209 2.069480 1.758707 1.625847 1.863121 1.979433 2.106896 2.146798 2.069531 2.003054 1.914699 1.987897 1.703718 1.884621 2.262399 2.057390 2.198536 1.893578 2.095611 2.454178 2.037861 2.126321 1.950378 1.910563 2.128963 2.753745 2.159743 2.554507 2.193657 1.931450 3.218917 2.136674 2.319700 2.280545 1.725796 2.230031 2.487244 2.453579 2.557721 2.616376 2.553141 2.632173 2.835283 2.627326 2.822800 2.828759 2.952076 2.977307 2.896832 2.827208 2.889095 2.986732 2.930192 3.054014 2.874365 2.991495 2.665914 2.897944 2.675412 2.742386 2.786568 2.734095 2.585860 2.578226 2.591876 2.614046 2.832424 2.699785 2.654673 2.563368 2.709432 2.686228 3.040607 2.670793 2.786013 2.879448 2.939947 3.078872 3.303226 2.965562 2.970021 3.817676 5.100834 5.388715 57.403704 57.398742 57.404497 57.400021 57.395567 57.405303 57.405692 57.397963 57.402278 57.390121 57.389463 57.384735 57.396758 57.383228 80.073994 80.072505 105.844156 105.844849 8.014981036287D+02 PT2280S 2017-05-13T06:14:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.316188 -0.243686 -0.069147 -0.372541 0.013886 -0.485383 -0.582493 -0.784951 0.552582 -0.651069 -0.666351 -0.421772 -0.413715 -0.365333 -0.364955 0.383645 0.256541 -0.612245 0.200134 0.218244 0.245300 0.222768 0.232387 0.242007 0.224675 0.214332 0.246630 0.190909 0.221518 0.222165 0.199390 0.240375 0.242851 0.239774 0.241072 0.240925 0.325340 0.230044 0.229797 0.272540 0.00000 -9.95794 -9.93258 -9.92430 -9.90861 -9.90576 -9.90513 -9.90413 -9.90409 -9.90172 -9.90163 -9.88798 -9.88735 -9.88004 -1.00199 -0.92754 -0.85249 -0.83033 -0.77526 -0.71677 -0.68669 -0.67450 -0.65835 -0.63839 -0.62011 -0.58522 -0.56592 -0.55148 -0.54454 -0.52403 -0.49827 -0.48292 -0.43638 -0.43297 -0.42720 -0.42271 -0.40763 -0.40403 -0.40121 -0.39814 -0.38035 -0.37473 -0.37193 -0.36412 -0.35720 -0.35399 -0.34925 -0.34190 -0.33871 -0.33629 -0.32311 -0.31448 -0.31175 -0.30361 -0.29948 -0.28798 -0.27733 -0.27403 -0.24840 -0.22796 -0.22357 -0.21851 -0.20576 -0.15718 -0.03522 -0.03041 -0.00030 0.05373 0.07175 0.07954 0.08373 0.09211 0.09460 0.10317 0.10688 0.11109 0.11467 0.12840 0.13695 0.14014 0.14338 0.14484 0.14694 0.14962 0.15249 0.15524 0.15982 0.16829 0.17280 0.17644 0.17980 0.18127 0.19075 0.19410 0.19716 0.20093 0.21935 0.22208 0.22524 0.22759 0.23391 0.23874 0.25393 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13232 0.85939 0.94100 0.90490 1.01844 1.26865 1.15260 0.24915 0.45852 0.37462 1.13253 0.85918 0.97558 0.84723 1.23652 1.08278 1.06324 0.39608 0.38447 0.28016 1.15943 0.83090 0.83240 0.75524 0.91957 0.94570 1.13341 0.08227 0.13146 0.31773 1.15908 0.83132 0.82025 0.68540 0.94404 1.16537 1.02026 0.09945 0.42926 0.21813 1.17443 0.81410 0.73114 0.56353 0.86684 0.85422 0.84056 0.02578 0.03168 0.06302 1.17433 0.81413 0.72512 0.64670 0.86043 0.91505 0.87219 0.07881 0.23544 0.14466 1.17424 0.81415 0.71846 0.71053 0.86393 0.92635 0.89070 0.08235 0.24912 0.15799 1.17424 0.81431 0.72410 0.70607 0.91573 0.86915 0.92574 0.22188 0.15244 0.26240 1.17442 0.81394 0.75594 0.41132 0.90958 0.88536 0.77718 -0.17097 -0.20070 0.11430 1.17429 0.81432 0.73346 0.69187 0.79176 0.95023 0.93254 0.08722 0.22860 0.22428 1.17429 0.81431 0.73319 0.69351 0.93474 0.80648 0.93356 0.20768 0.10419 0.23140 1.17439 0.81403 0.75094 0.55506 0.91437 0.90774 0.78978 0.07513 0.17783 0.24424 1.17439 0.81403 0.75103 0.55388 0.91779 0.89998 0.79399 0.10232 0.15345 0.23439 1.17438 0.81406 0.75260 0.54150 0.92953 0.89948 0.79111 0.09506 0.13962 0.22172 1.17437 0.81405 0.75264 0.54086 0.92266 0.90248 0.79507 0.06776 0.15764 0.22962 1.17444 0.81403 0.77081 0.33440 0.73097 0.93932 0.85875 -0.08442 -0.08270 0.14110 1.17456 0.81442 0.80079 0.13496 0.85160 0.78819 0.81839 0.08484 0.15075 0.11316 1.17424 0.81446 0.73196 0.69571 0.87391 0.92758 0.88937 0.14211 0.18888 0.16452 0.51308 0.29989 0.51388 0.27039 0.51686 0.24698 0.51496 0.26517 0.50946 0.25165 0.50962 0.25664 0.51337 0.26338 0.51053 0.27614 0.51611 0.24015 0.50881 0.30532 0.51355 0.27044 0.51347 0.27002 0.50828 0.29945 0.51628 0.24998 0.51605 0.25088 0.51592 0.25341 0.51246 0.24631 0.51246 0.24671 0.49045 0.17817 0.51141 0.25966 0.51141 0.25984 0.50475 0.22375 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 37 38 39 40 O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.359587 -0.257764 -0.108117 -0.372572 0.034697 -0.466858 -0.587824 -0.766067 0.529633 -0.628581 -0.633350 -0.403533 -0.395243 -0.359062 -0.357166 0.403286 0.268345 -0.602746 0.187027 0.215729 0.236163 0.219878 0.238882 0.233747 0.223248 0.213328 0.243743 0.185869 0.216014 0.216510 0.192264 0.233743 0.233071 0.230668 0.241238 0.240829 0.331380 0.228924 0.228751 0.271502 0.00000 2.25263944e-01 2.38212365e-02 -2.57592016e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5726 0.0605 -0.6547 0.8719 -73.2168 -103.8568 -115.1107 1.6220 -6.6507 5.4752 24.1780 -6.4620 -17.7159 1.6220 -6.6507 5.4752 250.3978 12.9451 -17.9935 13.3998 -17.9591 -7.2800 10.2946 0.1153 -7.6985 2.5859 -8334.3179 -843.3315 -558.0677 -41.3105 -31.9136 36.3111 3.4324 -43.3174 -9.1227 -1832.5846 -1844.2988 -230.2272 16.0614 3.7948 14.3471 0 -805.5738533 5.316E-9 8.731E-5 17.975715,-4.8043458,-13.1713693,1.2058852,-4.9446073,4.0707065 C01 [X(C14H22N2O2)] 0.2252639 0.0238212 -0.257592 @ -0.000198985 0.000223227 0.000137125 -0.000086020 0.000117692 0.000169875 -0.000017166 -0.000074146 -0.000021057 0.000072436 0.000112274 0.000004524 0.000109935 0.000146062 -0.000043031 0.000121845 0.000027815 -0.000007740 -0.000019504 -0.000019393 0.000027448 -0.000055236 0.000088217 0.000074483 -0.000220963 0.000075857 0.000009725 -0.000106252 0.000023196 -0.000138354 0.000041967 -0.000130628 -0.000149396 0.000139712 -0.000095899 -0.000030578 0.000186488 0.000037908 0.000079219 -0.000007345 0.000093709 -0.000054772 -0.000052978 -0.000061283 -0.000050873 0.000026156 -0.000004411 -0.000004070 0.000212213 -0.000431457 -0.000378020 0.000058724 0.000054840 -0.000021816 -0.000031196 -0.000073436 0.000083483 -0.000035185 -0.000013824 -0.000036693 -0.000031602 -0.000016064 -0.000024134 0.000003821 -0.000002022 0.000039048 -0.000001524 0.000008247 0.000005740 -0.000018562 -0.000025193 -0.000034674 0.000007935 -0.000013560 -0.000007544 0.000004350 -0.000043590 0.000005564 0.000030359 0.000007176 0.000048736 -0.000024444 -0.000002814 0.000059748 0.000053110 -0.000018424 0.000024109 -0.000044109 0.000053651 0.000017176 0.000012633 -0.000024497 0.000037849 0.000006777 0.000027258 0.000039928 -0.000031308 0.000026479 0.000016366 -0.000029287 -0.000019455 -0.000026046 0.000007405 -0.000031568 0.000017505 0.000006953 0.000016813 0.000026949 -0.000075436 0.000010201 0.000021025 0.000009494 -0.000010544 0.000035854 -0.000005255 -0.000014711 0.000006870 -0.000019956 -0.000023705 0.000040450 228.16199999999986 AuxInfo=1/0/N:8,18,10,11,6,7,12,13,14,15,5,9,16,17,4,3,2,1/E:(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,17.1/rA:40OO1NNCCCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s5;s7;s3;s3;s9;s9;s12;s13;s1s14s15;s1s2s4;s4;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000047229 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H22N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:8,18,10,11,6,7,12,13,14,15,5,9,16,17,4,3,2,1/E:(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,17.1/rA:40OO1NNCCCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s5;s7;s3;s3;s9;s9;s12;s13;s1s14s15;s1s2s4;s4;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26732.inp" -scrdir="/scratch/" chk=000047229-Freq.chk nprocshared=4 mem=3GB #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 000047229 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000459 0.000095 0.081210 0.027191 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.664413e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1265.4674447780 224 520 224 68 68 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 40 40 40 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 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:8,18,10,11,6,7,12,13,14,15,5,9,16,17,4,3,2,1/E:(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,17.1/rA:40OO1NNCCCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s5;s7;s3;s3;s9;s9;s12;s13;s1s14s15;s1s2s4;s4;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.381763 0.000000 8.513347 8.758982 0.000000 2.264982 2.355830 10.493842 0.000000 8.030595 8.086986 1.497163 9.946564 0.000000 6.499033 6.562941 2.520212 8.398008 1.554142 0.000000 5.782254 6.402975 3.055043 7.890820 2.608713 1.555203 0.000000 8.698483 8.921427 2.514778 10.682616 1.546647 2.548528 3.151081 0.000000 4.262506 5.034455 4.416092 6.388650 3.944913 2.544508 1.519993 4.557068 0.000000 9.979894 10.221263 1.480288 11.972630 2.487726 3.858130 4.405004 2.915877 5.835539 0.000000 8.301768 8.379456 1.480603 10.145189 2.478078 2.969827 3.581244 3.846982 4.601670 2.430012 0.000000 3.737319 4.576741 5.560838 5.801907 4.822324 3.400375 2.559628 5.140319 1.419225 6.923801 5.889294 0.000000 3.737276 4.553505 4.897262 5.790879 4.728813 3.373096 2.555407 5.627415 1.419696 6.353888 4.664423 2.435603 0.000000 2.450852 3.516068 6.819278 4.455345 6.118486 4.624484 3.862003 6.525974 2.467470 8.227109 6.965855 1.412014 2.822769 0.000000 2.451538 3.485694 6.285412 4.441376 6.044047 4.603873 3.858949 6.918543 2.467672 7.749567 5.957819 2.823114 1.411555 2.453546 0.000000 1.431879 2.825115 7.109853 3.600212 6.622035 5.101769 4.351282 7.285601 2.832045 8.570542 6.977832 2.430139 2.429811 1.407897 1.408134 0.000000 1.432615 1.251199 9.170525 1.374961 8.589630 7.041328 6.605163 9.349054 5.126464 10.647749 8.845109 4.590937 4.578176 3.323196 3.305852 2.451041 0.000000 3.671040 2.925707 11.558795 1.464346 10.957328 9.418257 9.076355 11.743695 7.608255 13.034389 11.132771 7.019841 7.002408 5.702780 5.681523 4.912018 2.485269 0.000000 8.551665 8.301536 2.149577 10.319627 1.125266 2.161713 3.539513 2.170028 4.701392 2.807473 2.729291 5.504036 5.392507 6.716704 6.624402 7.188399 8.946689 11.217368 0.000000 6.427047 6.295374 3.456930 8.213504 2.168631 1.107831 2.190105 2.724669 2.828517 4.647754 3.972196 3.222936 3.839901 4.399204 4.872186 5.086104 6.854279 9.164921 2.465174 0.000000 6.231803 6.066576 2.824860 7.998461 2.199889 1.106166 2.181538 3.507069 2.708700 4.219787 2.685925 3.698249 3.083341 4.698199 4.227062 4.898953 6.637503 8.940619 2.454914 1.763605 0.000000 6.258013 7.027248 3.461079 8.404391 2.881670 2.184245 1.106270 2.835470 2.165162 4.592968 4.327477 2.706786 3.417232 4.100154 4.603531 4.857065 7.157889 9.626615 3.882988 2.497937 3.088619 0.000000 6.271245 7.036436 2.628852 8.414647 2.772552 2.169389 1.105912 3.442415 2.177717 3.940793 3.055942 3.423802 2.725484 4.612609 4.116891 4.870386 7.168971 9.635151 3.777776 3.085018 2.571087 1.774911 0.000000 8.589943 9.107125 2.708949 10.683367 2.197438 2.924734 2.952430 1.104779 4.396445 3.100929 4.125409 4.988199 5.497763 6.400031 6.807257 7.173930 9.391520 11.837943 3.097135 3.251494 3.944253 2.387112 3.086924 0.000000 9.787908 9.934669 2.895165 11.749654 2.214917 3.510991 4.216526 1.103555 5.644464 2.731527 4.239207 6.238494 6.666461 7.619954 7.976232 8.375664 10.407475 12.782881 2.460771 3.667327 4.354122 3.906250 4.388377 1.789349 0.000000 8.430023 8.547064 3.457260 10.333162 2.182132 2.670692 3.330644 1.105082 4.519716 3.982222 4.648973 4.810547 5.727090 6.153028 6.898078 7.062003 9.009665 11.348040 2.567822 2.382609 3.673089 2.892881 3.927660 1.791761 1.779089 0.000000 10.303449 10.675793 2.135243 12.365213 2.778298 4.179214 4.556835 2.583572 6.062113 1.101736 3.389911 7.020915 6.764253 8.386653 8.171007 8.875727 11.047059 13.476272 3.247420 4.847462 4.777250 4.475503 4.166685 2.558390 2.217087 3.664299 0.000000 10.571704 10.580687 2.182102 12.468392 2.798613 4.261289 5.114193 3.268723 6.501849 1.120627 2.806150 7.540185 7.014733 8.823414 8.374968 9.175372 11.120035 13.446951 2.656722 4.909446 4.515509 5.344238 4.793008 3.754801 2.838418 4.211900 1.799866 0.000000 10.400758 10.746514 2.116414 12.407923 3.431463 4.634988 4.987400 3.938388 6.350073 1.104654 2.602604 7.543669 6.689725 8.801191 8.075308 9.017166 11.115768 13.493892 3.785233 5.535930 4.867949 5.245899 4.310442 3.945220 3.782342 5.023903 1.779248 1.798733 0.000000 8.930981 9.143321 2.118629 10.790245 3.425840 3.982564 4.343279 4.630873 5.334698 2.591519 1.104469 6.688046 5.245507 7.732471 6.514948 7.641445 9.535438 11.804461 3.723286 5.024634 3.715705 5.048106 3.596537 4.753423 4.913285 5.538489 3.575952 3.054855 2.273741 0.000000 8.766579 8.543266 2.180340 10.464589 2.771680 3.342590 4.310830 4.200226 5.249455 2.820267 1.120318 6.451631 5.297921 7.478046 6.500685 7.482547 9.148305 11.339695 2.545020 4.162474 2.885722 5.069633 3.987773 4.723168 4.448429 4.900922 3.852091 2.740385 3.098487 1.799479 0.000000 7.267426 7.383142 2.138511 9.091466 2.779097 2.646457 3.056409 4.211017 3.790417 3.389970 1.102854 5.128133 3.654120 6.088280 4.901276 5.976959 7.809779 10.088726 3.151226 3.676104 2.117378 3.992176 2.560629 4.413155 4.828786 4.857119 4.229151 3.847970 3.574277 1.780000 1.797264 0.000000 4.618624 5.353121 5.652872 6.583169 4.739066 3.487903 2.763885 4.737990 2.178015 6.900199 6.224212 1.096837 3.431518 2.171617 3.919936 3.422882 5.412589 7.755219 5.421174 3.089121 4.049535 2.502310 3.744762 4.570824 5.804392 4.242143 6.846988 7.489146 7.620057 7.070674 6.764696 5.616265 0.000000 4.618889 5.320123 4.426218 6.566910 4.569243 3.442031 2.756550 5.639193 2.178352 5.842045 3.963990 3.431430 1.096979 3.919710 2.171344 3.422789 5.394736 7.728699 5.219629 4.162327 2.997392 3.742710 2.522504 5.514451 6.598499 5.934383 6.369638 6.516859 6.033376 4.395492 4.650113 2.912351 4.340532 0.000000 2.667573 3.650782 7.725469 4.322245 6.909665 5.448009 4.748688 7.164238 3.464373 9.097786 7.956919 2.190894 3.917345 1.094698 3.438573 2.168951 3.373834 5.498458 7.470692 5.056386 5.597639 4.817703 5.569669 7.043781 8.239382 6.658054 9.186163 9.668402 9.727476 8.758374 8.434795 7.115918 2.519369 5.014244 0.000000 2.668863 3.599522 6.879919 4.297108 6.793061 5.417168 4.744214 7.787281 3.464568 8.324761 6.349631 3.917708 2.190435 3.438661 1.094713 2.169351 3.344012 5.459864 7.323873 5.771369 4.890063 5.562556 4.835428 7.688063 8.814462 7.841749 8.836353 8.936690 8.543934 6.788970 6.857978 5.254663 5.014494 2.518935 4.330755 0.000000 2.319287 3.222759 10.797752 1.020160 10.318561 8.778029 8.101459 10.994656 6.581633 12.269754 10.497542 5.979983 5.975746 4.610146 4.605252 3.750935 2.052984 2.169741 10.785410 8.650989 8.446928 8.553941 8.564969 10.894798 12.081562 10.677562 12.617194 12.842113 12.662059 11.087223 10.910761 9.435378 6.757527 6.751204 4.446163 4.437388 0.000000 4.287754 3.678316 12.323645 2.132047 11.642521 10.096317 9.732640 12.328123 8.262379 13.794366 11.986523 7.518923 7.789116 6.160492 6.490236 5.556871 3.213306 1.105855 11.909949 9.758432 9.697664 10.191201 10.355275 12.409879 13.369992 11.857887 14.178984 14.209986 14.299323 12.694752 12.202047 10.959580 8.147573 8.589479 5.766446 6.373334 2.579499 0.000000 4.288205 3.681828 12.113729 2.131803 11.616388 10.092455 9.729502 12.484422 8.260387 13.589562 11.583221 7.803167 7.500784 6.507881 6.139684 5.556334 3.215895 1.105835 11.877734 9.927027 9.542980 10.343475 10.196618 12.564800 13.522311 12.156519 14.084207 14.011696 13.979749 12.183652 11.789827 10.516207 8.611601 8.120189 6.405847 5.728830 2.576582 1.799487 0.000000 3.929049 2.463585 11.190008 2.086049 10.529147 9.015513 8.851832 11.363879 7.448405 12.650737 10.726339 6.902577 6.878154 5.681940 5.652258 4.951897 2.537708 1.101508 10.688188 8.710932 8.480384 9.448758 9.455647 11.557040 12.367704 10.944898 13.131343 12.980823 13.149612 11.446150 10.833851 9.712742 7.617010 7.579769 5.531538 5.478070 3.017868 1.792899 1.792888 0.000000 C14H22N2O2 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 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:8,18,10,11,6,7,12,13,14,15,5,9,16,17,4,3,2,1/E:(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,17.1/rA:40OO1NNCCCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s5;s7;s3;s3;s9;s9;s12;s13;s1s14s15;s1s2s4;s4;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2287534 0.1238232 0.1207185 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= 11628 NPrTT= 58414 LenC2= 9552 LenP2D= 30197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 7.24D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 212 212 213 213 213 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -805.170784272552 -805.097359967155 0.073424305397 -805.415008036644 -0.317648069488 -805.295657817525 0.119350219119 -805.533467493792 -0.237809676268 -805.572330370774 -0.038862876982 -805.573327734331 -0.000997363557 -805.573633647841 -0.000305913510 -805.573650218598 -0.000016570757 -805.573802538673 -0.000152320075 -805.573802069181 0.000000469492 -805.573802976626 -0.000000907445 -805.573803032110 -0.000000055484 -805.573803067212 -0.000000035102 -805.573803072921 -0.000000005708 -805.573803073093 -0.000000000173 -805.573803073104 -0.000000000011 -805.573803073095 0.000000000010 -805.573803073 18 8.014982641221e+02 -4.407894530518e+03 1.535355018545e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400022. IVT= 172222 IEndB= 172222 NGot= 402653184 MDV= 84948363 LenX= 84948363 LenY= 84897746 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= 25200 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239589. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 3.15D+02 9.59D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 9.71D+01 2.45D+00. 120 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 2.92D-01 5.27D-02. 120 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 1.02D-04 8.71D-04. 62 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 1.54D-08 1.16D-05. 4 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 8.67D-13 7.44D-08. 2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 4.64D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 548 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.516 -2.803 153.221 0.510 8.388 123.370 360.397 -0.814 280.431 -9.616 20.876 222.581 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2473S 2017-05-13T06:24:33.000+02:00 -18.79652 -18.74157 -14.03124 -13.98505 -10.04181 -9.95795 -9.93258 -9.92429 -9.90862 -9.90576 -9.90513 -9.90413 -9.90410 -9.90173 -9.90164 -9.88797 -9.88735 -9.88003 -1.00198 -0.92753 -0.85249 -0.83033 -0.77526 -0.71676 -0.68669 -0.67450 -0.65835 -0.63839 -0.62011 -0.58522 -0.56592 -0.55148 -0.54454 -0.52403 -0.49827 -0.48292 -0.43638 -0.43297 -0.42720 -0.42272 -0.40763 -0.40403 -0.40120 -0.39815 -0.38035 -0.37473 -0.37193 -0.36412 -0.35720 -0.35399 -0.34925 -0.34190 -0.33871 -0.33629 -0.32311 -0.31448 -0.31175 -0.30361 -0.29948 -0.28798 -0.27733 -0.27403 -0.24839 -0.22795 -0.22357 -0.21851 -0.20576 -0.15718 -0.03522 -0.03041 -0.00029 0.05373 0.07175 0.07954 0.08373 0.09211 0.09460 0.10317 0.10688 0.11109 0.11468 0.12840 0.13695 0.14015 0.14337 0.14484 0.14694 0.14962 0.15249 0.15524 0.15982 0.16829 0.17282 0.17644 0.17981 0.18127 0.19076 0.19410 0.19716 0.20093 0.21935 0.22208 0.22525 0.22761 0.23392 0.23874 0.25394 0.25796 0.26677 0.27039 0.28677 0.29078 0.30047 0.30074 0.30294 0.30979 0.31778 0.32980 0.33232 0.33869 0.34288 0.34341 0.35025 0.35681 0.36045 0.37242 0.38302 0.39321 0.40193 0.40378 0.40613 0.41320 0.42123 0.42693 0.43498 0.43667 0.44285 0.45383 0.45679 0.47813 0.48012 0.49160 0.50004 0.52014 0.52919 0.54336 0.55975 0.57061 0.59693 0.59992 0.61302 0.62707 0.63485 0.64336 0.65763 0.67399 0.69910 0.72239 0.73737 0.74669 0.77376 0.78476 0.82688 0.84329 0.85119 0.85896 0.88523 0.88650 0.90219 0.91001 0.91920 0.94138 0.94700 0.95588 0.97977 0.99800 1.00765 1.01464 1.05004 1.05196 1.06025 1.06086 1.06290 1.08963 1.09302 1.10341 1.11357 1.11782 1.13427 1.14927 1.16230 1.19121 1.22399 1.23026 1.25246 1.28334 1.30324 1.31494 1.32836 1.36625 1.36936 1.43930 1.49137 1.54868 1.66814 1.75755 22.32364 22.35702 22.49312 22.53249 22.54248 22.58217 22.58331 22.60305 22.63086 22.65403 22.68233 22.70677 22.70805 22.78819 31.45970 31.53818 41.53711 41.55793 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 37 38 39 40 O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.359615 -0.257876 -0.108162 -0.372606 0.034957 -0.466819 -0.587791 -0.766125 0.529599 -0.628664 -0.633353 -0.403473 -0.395298 -0.358949 -0.357274 0.403208 0.268578 -0.602746 0.186992 0.215697 0.236162 0.219854 0.238855 0.233736 0.223255 0.213295 0.243761 0.185891 0.216024 0.216505 0.192265 0.233755 0.233078 0.230652 0.241229 0.240853 0.331382 0.228931 0.228753 0.271483 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 N N C C C C C C C C C C C C C C -0.359615 -0.257876 -0.108162 -0.041224 0.221950 -0.014959 -0.129082 -0.095838 0.529599 0.017012 0.009172 -0.170396 -0.164646 -0.117720 -0.116420 0.403208 0.268578 0.126421 0.00000 2.23009665e-01 -2.59579106e-03 -2.60760816e-01 2.52516156e+02 -2.80328933e+00 1.53221486e+02 5.10302903e-01 8.38806878e+00 1.23370186e+02 -40.3127 -25.7879 -0.6020 -0.0007 0.0000 0.0007 5.8388 16.4091 25.4120 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -40.2774 6.0299 24.0813 27.7442 46.4972 59.6049 96.0268 97.8566 99.2631 147.0835 152.6460 194.0257 209.1865 218.4669 244.9968 248.4551 296.2999 307.6682 345.2680 355.3190 379.8917 400.6114 409.9183 416.1159 443.1807 462.5006 500.7088 543.3080 584.4631 619.6521 634.1937 648.9404 687.3879 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