Gaussian 09 GINC-KIMIK2022 CBGUSER 000071630 EM64L-G09RevD.01 8-Jun-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 256.1720999999999 0 1 AuxInfo=1/0/N:12,19,20,8,6,15,17,7,10,11,14,9,13,16,18,4,5,2,3,1/E:(2,3)/CRV:6.3,7.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:44OOO1NNCCCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s4;s5;s1s10;s8;;s9;s9;s2s13s14;s13s15;s1s3s13;s5;s5;s6;s6;s7;s7;s8;s8;s4;s10;s10;s11;s11;s12;s12;s12;s14;s15;s17;s19;s19;s19;s20;s20;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22915.inp" -scrdir="/scratch/" chk=000071630.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 000071630 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 16 16 16 14 14 12 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 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 2 2 0 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 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 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 R41 R42 R43 R44 1 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 17 19 19 19 20 20 20 11 18 16 44 18 7 9 27 10 19 20 7 8 21 22 23 24 12 25 26 14 15 11 28 29 30 31 32 33 34 16 17 18 16 35 17 36 37 38 39 40 41 42 43 1.4317 1.3674 1.3628 0.9726 1.237 1.4431 1.3861 1.0143 1.4553 1.4649 1.4649 1.5264 1.5307 1.0976 1.0977 1.0966 1.0967 1.5209 1.096 1.0961 1.4071 1.4071 1.5204 1.0986 1.0978 1.0966 1.0942 1.0947 1.0944 1.0947 1.3948 1.3949 1.4566 1.3949 1.0886 1.3948 1.0868 1.0869 1.0962 1.0971 1.0942 1.0957 1.0961 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 A73 A74 A75 A76 A77 11 16 7 7 9 10 10 19 7 7 7 8 8 21 4 4 4 6 6 23 6 6 6 12 12 25 4 4 14 5 5 5 11 11 28 1 1 1 10 10 30 8 8 8 32 32 33 16 16 17 9 9 16 9 9 17 2 2 13 13 13 15 1 1 3 5 5 5 38 38 39 5 5 5 41 41 42 1 2 4 4 4 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 44 9 27 27 19 20 20 8 21 22 21 22 22 6 23 24 23 24 24 12 25 26 25 26 26 14 15 15 11 28 29 28 29 29 10 30 31 30 31 31 32 33 34 33 34 34 17 18 18 16 35 35 17 36 36 13 14 14 15 37 37 3 13 13 38 39 40 39 40 40 41 42 43 42 43 43 116.7799 109.1231 123.7426 118.7467 117.5084 110.7234 110.7197 110.1754 112.6704 109.5129 109.2316 109.5069 109.3203 106.403 110.7726 110.1373 110.0316 109.0315 108.5519 108.2578 111.409 109.7672 109.8234 109.3926 109.0763 107.2772 120.8719 120.8336 118.2945 110.677 111.9494 110.2647 109.6133 108.2846 105.8825 108.7401 109.1062 106.7617 110.6032 112.0414 109.4742 110.9793 110.2474 111.0176 108.0915 108.3219 108.0777 120.0072 120.8444 119.1484 120.8541 119.2997 119.8461 120.8519 121.6275 117.5199 120.8598 119.1477 119.9924 119.9998 121.7628 118.2317 124.156 111.4922 124.3518 112.4758 110.3085 111.9168 107.5888 109.3824 104.803 110.6224 112.1369 110.5324 108.43 106.549 108.3741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 11 11 44 44 9 9 9 27 27 27 7 7 27 27 19 19 19 20 20 20 10 10 10 20 20 20 10 10 10 19 19 19 8 8 8 21 21 21 22 22 22 7 7 7 21 21 21 22 22 22 6 6 6 25 25 25 26 26 26 4 4 15 15 4 4 14 14 5 5 5 28 28 28 29 29 29 17 17 18 18 16 16 18 18 16 16 17 17 9 9 35 35 9 9 36 36 1 1 1 1 1 2 2 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 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 18 18 16 16 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 19 19 19 19 19 19 20 20 20 20 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 17 17 17 17 10 30 31 3 13 13 14 6 23 24 6 23 24 14 15 14 15 11 28 29 11 28 29 38 39 40 38 39 40 41 42 43 41 42 43 4 23 24 4 23 24 4 23 24 12 25 26 12 25 26 12 25 26 32 33 34 32 33 34 32 33 34 16 35 16 35 17 36 17 36 1 30 31 1 30 31 1 30 31 2 14 2 14 15 37 15 37 1 3 1 3 2 13 2 13 13 37 13 37 179.9935 -59.2909 58.9257 0.0132 -179.9379 179.9756 0.0557 177.4504 -61.8486 57.4177 -3.114 117.587 -123.1467 179.9771 0.0113 0.5351 -179.4307 59.2666 -63.3432 179.0556 -178.2292 59.161 -58.4401 51.2893 171.409 -72.3241 -71.5315 48.5882 164.855 176.5718 -62.2459 58.8018 -60.6052 60.5771 -178.3752 -178.0951 60.5499 -57.1821 59.7675 -61.5875 -179.3196 -56.3958 -177.7508 64.5171 177.3049 -61.3707 56.3408 -60.5543 60.7701 178.4816 55.6559 176.9804 -65.3082 60.1227 179.8538 -60.4078 -61.4198 58.3113 178.0497 -178.4772 -58.7462 60.9922 -179.9762 0.0119 -0.0096 179.9785 179.9705 0.2773 0.0039 -179.6893 179.2609 59.4722 -62.9703 -56.7787 -176.5675 60.9901 58.2906 -61.4981 176.0594 -179.9255 -0.0062 0.0761 179.9953 0.0006 179.119 179.999 -0.8825 149.9431 -30.0079 -30.0554 149.9937 179.9315 0.0109 -0.0566 -179.9772 0.0006 -179.1487 179.706 0.5567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 264 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 10786 LenP2D= 33291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.61D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00345 0.00408 0.00446 0.00490 0.00781 0.00835 0.00994 0.01131 0.01234 0.01421 0.01843 0.01886 0.01978 0.02010 0.02064 0.02084 0.02110 0.02132 0.02169 0.02177 0.02180 0.02194 0.02490 0.03574 0.03584 0.04468 0.04511 0.04859 0.04876 0.05510 0.05567 0.05585 0.05602 0.05737 0.05739 0.06402 0.07042 0.07062 0.07444 0.07520 0.08323 0.08363 0.09206 0.09273 0.10963 0.12194 0.12220 0.12548 0.12718 0.13397 0.15405 0.15960 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16014 0.16042 0.16085 0.16196 0.16419 0.17788 0.18558 0.21784 0.21902 0.21915 0.22009 0.22137 0.22548 0.22853 0.23288 0.23856 0.24737 0.24944 0.25050 0.25781 0.26418 0.28912 0.29404 0.29840 0.30423 0.30567 0.33752 0.33883 0.33941 0.33971 0.33994 0.34019 0.34057 0.34076 0.34111 0.34121 0.34127 0.34135 0.34172 0.34227 0.34275 0.34284 0.34338 0.34348 0.34641 0.35029 0.35191 0.35277 0.36368 0.36770 0.37535 0.38695 0.39428 0.40117 0.41895 0.42242 0.44719 0.45147 0.45321 0.46343 0.46975 0.47809 0.49309 0.52295 0.52898 0.88671 RFO step: Lambda=-3.16315058D-07. 1 2 3 0.00206682 0.00000299 0.00000000 0.00000168 0.00000012 0.00000012 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 R41 R42 R43 R44 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 A71 A72 A73 A74 A75 A76 A77 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 2.80211 2.68880 2.64219 1.87352 2.37083 2.77456 2.62177 1.92729 2.80018 2.79284 2.79082 2.91233 2.91958 2.09726 2.09723 2.09992 2.09953 2.91679 2.09523 2.09513 2.69140 2.70260 2.89927 2.11597 2.08895 2.08705 2.08723 2.09048 2.08809 2.09049 2.70681 2.69173 2.79538 2.66455 2.07819 2.64580 2.06543 2.06510 2.11777 2.08732 2.08434 2.08815 2.11748 2.08709 2.00804 1.92181 2.17193 2.04661 2.06458 1.97770 1.95850 1.94935 1.96469 1.90807 1.90806 1.90650 1.90698 1.86698 1.93160 1.92308 1.92244 1.90971 1.90966 1.86617 1.96546 1.90719 1.90732 1.91156 1.91177 1.85740 2.09521 2.12469 2.06329 1.94610 1.96353 1.88881 1.90611 1.88582 1.87028 1.84635 1.91579 1.89949 1.93522 1.97671 1.88944 1.93866 1.94216 1.93894 1.88070 1.88004 1.88064 2.03738 2.13999 2.10581 2.11786 2.08333 2.08200 2.08974 2.10280 2.09065 2.07409 2.09875 2.11035 2.14776 2.04579 2.08963 2.11080 1.93286 2.23953 1.97215 1.90920 1.92957 1.88644 1.88594 1.87770 1.91151 1.98141 1.91608 1.88144 1.88468 1.88605 3.01886 -1.17549 0.88947 -0.01433 3.12633 3.13889 -0.00390 -3.13773 -1.02324 1.03145 -0.00941 2.10508 -2.12341 3.13532 -0.00647 0.00712 -3.13467 1.25960 -0.88881 -2.95180 -2.79586 1.33892 -0.72407 1.09110 -3.08975 -1.02509 -1.14139 0.96095 3.02561 3.05595 -1.12350 0.98944 -0.98451 1.11923 -3.05102 -3.13960 1.02120 -1.01805 1.02149 -1.10090 -3.14015 -1.01689 -3.13928 1.10466 -3.13805 -1.00962 1.01634 -1.01506 1.11337 3.13933 1.02182 -3.13293 -1.10698 1.04635 -3.14148 -1.04601 -1.07961 1.01574 3.11121 -3.11055 -1.01521 1.08027 -3.14007 0.00124 0.00171 -3.14015 3.14053 0.00013 -0.00126 3.14152 3.07085 0.99482 -1.13328 -1.03152 -3.10755 1.04754 0.99728 -1.07875 3.07634 3.13958 -0.00080 -0.00573 3.13707 0.00126 3.14147 -3.13669 0.00353 3.12864 -0.01397 -0.01682 3.12376 -3.14104 -0.00068 0.00083 3.14119 -0.00023 -3.14041 3.14018 0.00000 0.00019 -0.00005 0.00007 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00003 -0.00005 -0.00003 0.00000 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00014 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00005 -0.00003 0.00003 -0.00001 -0.00002 0.00001 0.00004 -0.00005 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00007 -0.00003 -0.00004 -0.00004 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00004 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00014 -0.00008 -0.00006 -0.00001 0.00003 0.00002 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0.00001 -0.00036 -0.00010 -0.00003 -0.00005 0.00002 0.00003 -0.00001 -0.00001 -0.00004 0.00002 -0.00001 0.00000 0.00025 -0.00020 0.00010 -0.00005 -0.00003 0.00012 0.00024 -0.00012 -0.00001 0.00004 0.00002 0.00010 -0.00013 -0.00002 -0.00006 -0.00007 0.00004 0.00002 0.00005 0.00003 0.00003 0.00005 -0.00008 0.00004 -0.00003 -0.00001 -0.00006 0.00003 0.00003 -0.00006 0.00005 0.00004 -0.00004 0.00000 0.00002 0.00019 -0.00039 0.00001 -0.00015 0.00034 -0.00002 0.00008 -0.00001 -0.00005 -0.00003 -0.00001 0.00001 0.00000 0.00014 -0.00015 -0.00001 -0.00008 0.00010 -0.00002 -0.00003 0.00005 0.00006 -0.00004 -0.00002 0.00001 -0.00001 -0.00001 0.00059 -0.00036 -0.00023 -0.00007 0.00013 0.00010 -0.00017 -0.00005 0.00005 0.00015 0.00002 -0.00019 0.00009 -0.00002 -0.00005 -0.00258 -0.00286 -0.00310 -0.00002 -0.00001 0.00027 0.00024 0.00069 0.00063 0.00064 0.00212 0.00206 0.00208 0.00129 0.00116 -0.00016 -0.00029 0.00052 0.00059 0.00051 0.00066 0.00073 0.00066 -0.00083 -0.00100 -0.00079 -0.00116 -0.00133 -0.00112 -0.00018 0.00005 -0.00013 0.00008 0.00031 0.00013 0.00024 0.00035 0.00028 0.00009 0.00021 0.00014 0.00008 0.00019 0.00012 -0.00094 -0.00084 -0.00087 -0.00083 -0.00072 -0.00075 -0.00087 -0.00076 -0.00079 -0.00027 -0.00026 -0.00028 -0.00038 -0.00037 -0.00039 -0.00038 -0.00036 -0.00039 -0.00016 0.00008 -0.00004 0.00020 -0.00027 -0.00015 -0.00040 -0.00027 0.00003 0.00046 0.00036 0.00002 0.00045 0.00035 0.00001 0.00045 0.00035 -0.00064 -0.00062 -0.00078 -0.00076 0.00018 0.00028 0.00031 0.00042 0.00145 0.00146 0.00130 0.00131 0.00059 0.00056 0.00034 0.00032 0.00033 0.00022 0.00021 0.00010 0.00039 -0.00020 0.00016 0.00003 0.00010 0.00003 -0.00006 0.00000 0.00006 0.00003 0.00006 -0.00004 0.00006 0.00001 -0.00003 -0.00006 0.00004 -0.00006 -0.00001 0.00002 0.00008 -0.00007 -0.00009 0.00000 -0.00003 -0.00002 -0.00008 0.00000 -0.00001 0.00000 0.00004 0.00001 -0.00033 -0.00009 -0.00002 -0.00005 0.00001 0.00003 -0.00001 -0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00037 -0.00019 0.00009 -0.00004 -0.00003 0.00013 0.00030 -0.00011 -0.00001 0.00004 0.00001 0.00010 -0.00012 -0.00001 -0.00005 -0.00009 0.00007 0.00002 0.00004 0.00001 0.00003 0.00005 -0.00007 0.00003 -0.00003 -0.00001 -0.00006 0.00003 0.00003 -0.00009 0.00007 0.00006 -0.00010 0.00005 0.00002 0.00021 -0.00039 0.00011 -0.00014 0.00028 -0.00008 0.00007 -0.00001 -0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00014 -0.00014 0.00000 -0.00007 0.00007 -0.00003 -0.00002 0.00005 0.00007 -0.00005 -0.00003 0.00003 -0.00002 -0.00001 0.00059 -0.00033 -0.00025 -0.00008 0.00013 0.00009 -0.00015 -0.00006 0.00007 0.00013 0.00002 -0.00018 0.00008 -0.00001 -0.00004 -0.00331 -0.00357 -0.00383 0.00024 0.00041 0.00011 0.00032 0.00083 0.00076 0.00076 0.00244 0.00237 0.00237 0.00113 0.00104 -0.00050 -0.00059 0.00121 0.00136 0.00126 0.00142 0.00157 0.00146 -0.00048 -0.00063 -0.00041 -0.00090 -0.00104 -0.00083 -0.00022 -0.00001 -0.00018 0.00011 0.00032 0.00015 0.00014 0.00028 0.00022 0.00000 0.00014 0.00008 -0.00001 0.00012 0.00007 -0.00098 -0.00089 -0.00092 -0.00087 -0.00079 -0.00082 -0.00091 -0.00082 -0.00085 -0.00033 -0.00033 -0.00034 -0.00044 -0.00043 -0.00044 -0.00042 -0.00041 -0.00043 -0.00027 -0.00011 -0.00018 -0.00002 -0.00020 -0.00012 -0.00029 -0.00021 0.00084 0.00126 0.00127 0.00079 0.00122 0.00123 0.00079 0.00121 0.00122 -0.00023 -0.00045 -0.00013 -0.00034 -0.00002 0.00016 -0.00013 0.00006 0.00346 0.00364 0.00357 0.00375 0.00034 0.00056 0.00018 0.00040 0.00039 0.00020 0.00032 0.00013 2.80250 2.68860 2.64235 1.87354 2.37093 2.77458 2.62171 1.92729 2.80024 2.79286 2.79088 2.91230 2.91964 2.09727 2.09720 2.09986 2.09957 2.91673 2.09522 2.09515 2.69148 2.70252 2.89918 2.11597 2.08892 2.08703 2.08715 2.09048 2.08808 2.09049 2.70685 2.69175 2.79506 2.66447 2.07817 2.64575 2.06544 2.06513 2.11776 2.08731 2.08431 2.08817 2.11747 2.08709 2.00842 1.92163 2.17202 2.04656 2.06455 1.97783 1.95880 1.94924 1.96468 1.90810 1.90807 1.90660 1.90686 1.86697 1.93154 1.92298 1.92251 1.90974 1.90970 1.86618 1.96549 1.90724 1.90725 1.91159 1.91174 1.85738 2.09515 2.12472 2.06332 1.94600 1.96360 1.88887 1.90601 1.88587 1.87030 1.84656 1.91540 1.89961 1.93508 1.97699 1.88936 1.93872 1.94215 1.93890 1.88067 1.88003 1.88066 2.03738 2.14013 2.10567 2.11786 2.08326 2.08206 2.08971 2.10278 2.09070 2.07416 2.09871 2.11032 2.14779 2.04577 2.08962 2.11138 1.93253 2.23927 1.97207 1.90933 1.92966 1.88630 1.88588 1.87777 1.91164 1.98143 1.91590 1.88152 1.88467 1.88600 3.01555 -1.17905 0.88564 -0.01409 3.12675 3.13900 -0.00358 -3.13691 -1.02248 1.03221 -0.00697 2.10746 -2.12104 3.13645 -0.00544 0.00662 -3.13526 1.26081 -0.88745 -2.95055 -2.79443 1.34049 -0.72261 1.09062 -3.09038 -1.02550 -1.14229 0.95990 3.02478 3.05573 -1.12351 0.98926 -0.98440 1.11955 -3.05087 -3.13946 1.02148 -1.01783 1.02149 -1.10076 -3.14007 -1.01691 -3.13915 1.10472 -3.13903 -1.01051 1.01542 -1.01594 1.11259 3.13851 1.02091 -3.13375 -1.10782 1.04602 3.14138 -1.04635 -1.08004 1.01532 3.11077 -3.11097 -1.01562 1.07984 -3.14034 0.00114 0.00154 -3.14017 3.14033 0.00001 -0.00155 3.14131 3.07168 0.99608 -1.13201 -1.03072 -3.10633 1.04877 0.99807 -1.07754 3.07756 3.13935 -0.00125 -0.00586 3.13673 0.00124 -3.14155 -3.13681 0.00359 3.13209 -0.01033 -0.01326 3.12751 -3.14070 -0.00012 0.00100 3.14159 0.00016 -3.14021 3.14050 0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000026 0.008693 0.002067 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.139991e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 17 19 19 19 20 20 20 11 18 16 44 18 7 9 27 10 19 20 7 8 21 22 23 24 12 25 26 14 15 11 28 29 30 31 32 33 34 16 17 18 16 35 17 36 37 38 39 40 41 42 43 1.4828 1.4229 1.3982 0.9914 1.2546 1.4682 1.3874 1.0199 1.4818 1.4779 1.4768 1.5411 1.545 1.1098 1.1098 1.1112 1.111 1.5435 1.1087 1.1087 1.4242 1.4302 1.5342 1.1197 1.1054 1.1044 1.1045 1.1062 1.105 1.1062 1.4324 1.4244 1.4793 1.41 1.0997 1.4001 1.093 1.0928 1.1207 1.1046 1.103 1.105 1.1205 1.1044 -DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A71 A72 A73 A74 A75 A76 A77 11 16 7 7 9 10 10 19 7 7 7 8 8 21 4 4 4 6 6 23 6 6 6 12 12 25 4 4 14 5 5 5 11 11 28 1 1 1 10 10 30 8 8 8 32 32 33 16 16 17 9 9 16 9 9 17 2 2 13 13 13 15 1 1 3 5 5 5 38 38 39 5 5 5 41 41 42 1 2 4 4 4 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 44 9 27 27 19 20 20 8 21 22 21 22 22 6 23 24 23 24 24 12 25 26 25 26 26 14 15 15 11 28 29 28 29 29 10 30 31 30 31 31 32 33 34 33 34 34 17 18 18 16 35 35 17 36 36 13 14 14 15 37 37 3 13 13 38 39 40 39 40 40 41 42 43 42 43 43 115.0525 110.1118 124.4423 117.2619 118.2916 113.3141 112.2138 111.6895 112.5687 109.3242 109.3236 109.2345 109.2621 106.9703 110.6723 110.1843 110.1476 109.4184 109.4155 106.9235 112.6126 109.2738 109.2814 109.5244 109.5363 106.4209 120.0465 121.7358 118.2177 111.5031 112.5017 108.2209 109.2118 108.0496 107.1592 105.7883 109.7668 108.8329 110.8797 113.2573 108.2571 111.0768 111.2773 111.0933 107.7561 107.7182 107.7529 116.7332 122.6123 120.6541 121.3442 119.3662 119.2896 119.7331 120.4813 119.7855 118.8364 120.2496 120.9139 123.0577 117.2152 119.727 120.9397 110.7449 128.3154 112.9956 109.3891 110.5562 108.0853 108.0563 107.5844 109.5214 113.5262 109.7834 107.7987 107.9845 108.0625 -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 = 0.0001|-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 = 0.0001|-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 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 18 18 18 11 11 44 44 9 9 9 27 27 27 7 7 27 27 19 19 19 20 20 20 10 10 10 20 20 20 10 10 10 19 19 19 8 8 8 21 21 21 22 22 22 7 7 7 21 21 21 22 22 22 6 6 6 25 25 25 26 26 26 4 4 15 15 4 4 14 14 5 5 5 28 28 28 29 29 29 17 17 18 18 16 16 18 18 16 16 17 17 9 9 35 35 9 9 36 1 1 1 1 1 2 2 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 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 11 11 11 18 18 16 16 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 19 19 19 19 19 19 20 20 20 20 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 11 11 11 11 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60.0195 57.1399 -61.8077 176.2611 179.8848 -0.0458 -0.3285 179.7409 0.0722 -180.0068 -179.7189 0.2021 179.2577 -0.8004 -0.9638 178.9781 -179.9684 -0.0388 0.0474 179.977 -0.0131 -179.9322 179.9191 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 256.1720999999999 AuxInfo=1/0/N:12,19,20,8,6,15,17,7,10,11,14,9,13,16,18,4,5,2,3,1/E:(2,3)/CRV:6.3,7.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:44OOO1NNCCCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s4;s5;s1s10;s8;;s9;s9;s2s13s14;s13s15;s1s3s13;s5;s5;s6;s6;s7;s7;s8;s8;s4;s10;s10;s11;s11;s12;s12;s12;s14;s15;s17;s19;s19;s19;s20;s20;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.093473 0.000000 2.302001 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11.608455 5.045224 14.293574 2.569659 3.945043 1.543501 6.366894 12.823075 12.471128 0.000000 2.388251 2.436909 2.462400 4.274009 6.128503 6.661565 5.258184 7.815489 2.886787 4.780084 3.750118 9.188903 0.000000 4.854983 2.435038 4.442140 2.435563 8.598059 4.890606 3.815972 6.291375 1.424226 7.228042 6.216165 7.453472 2.472876 0.000000 4.108689 4.232634 4.934448 2.461201 7.596463 4.482384 2.970056 5.452600 1.430152 6.125068 5.589057 6.900375 2.482926 2.449470 0.000000 3.745416 1.398185 3.037248 3.731062 7.443359 6.206606 4.996895 7.539619 2.470994 6.147815 4.993998 8.776248 1.432383 1.410021 2.834450 0.000000 2.711606 3.712616 3.712508 3.726463 6.271281 5.875038 4.369504 6.843896 2.447813 4.813868 4.193568 8.299603 1.424404 2.798228 1.400099 2.432333 0.000000 1.422853 2.904074 1.254590 5.753046 4.928564 8.128596 6.701518 9.244568 4.365718 3.725891 2.451542 10.642338 1.479253 3.841474 3.826254 2.554180 2.523033 0.000000 4.416915 8.071523 5.403681 10.670118 1.477906 12.773678 11.248410 13.564372 9.345404 2.472517 3.099237 15.076417 6.693658 9.130483 8.336491 7.914214 6.993570 5.410794 0.000000 4.829661 9.021193 6.485896 10.787342 1.476839 12.652761 11.115215 13.236938 9.551758 2.455899 3.788433 14.778622 7.195730 9.628342 8.335640 8.573078 7.104630 6.137148 2.445109 0.000000 8.909904 7.318194 9.214374 2.714878 12.425977 1.109820 2.176877 2.179077 4.046434 10.964624 10.382629 2.796994 6.889099 4.956405 4.879045 6.305361 6.228340 8.355747 13.212274 13.080464 0.000000 8.910607 7.321502 9.223358 2.712789 12.415962 1.109807 2.176860 2.179426 4.046640 10.936256 10.388384 2.800489 6.891965 4.958073 4.879021 6.308253 6.229773 8.360549 13.045721 13.107977 1.783921 0.000000 6.928062 6.508135 7.734128 2.125189 10.214209 2.179145 1.111229 2.799893 2.846858 8.758817 8.381621 4.235945 5.300507 4.180342 2.948133 5.221844 4.286567 6.681893 11.092913 10.741169 2.527795 3.094959 0.000000 6.929832 6.514310 7.746583 2.124572 10.202306 2.178955 1.111025 2.798331 2.849126 8.723540 8.389585 4.236993 5.305821 4.184744 2.948940 5.227544 4.289565 6.689356 10.894311 10.774573 3.094769 2.529086 1.785492 0.000000 9.408578 8.923267 10.286899 4.149474 12.532484 2.178792 2.792398 1.108749 5.243177 11.088489 10.847963 2.180738 7.841020 6.517238 5.436407 7.688635 6.787181 9.227276 13.430723 12.919453 2.531301 3.093702 2.565763 3.120203 0.000000 9.414010 8.928575 10.298748 4.150387 12.527936 2.178850 2.795535 1.108696 5.246472 11.065867 10.858303 2.180852 7.847468 6.521019 5.440773 7.694047 6.793026 9.235767 13.272883 12.952775 3.093496 2.529311 3.127499 2.567568 1.775820 0.000000 7.078179 4.933661 7.021992 1.019880 10.764387 2.536608 2.137212 4.066117 2.075150 9.320934 8.527836 5.000282 4.831561 2.605484 3.369092 4.010341 4.521575 6.294671 11.386527 11.623765 2.516236 2.518801 2.872221 2.876814 4.495342 4.497734 0.000000 2.631109 6.760700 4.545130 8.333479 2.172433 10.269899 8.740238 10.957971 7.092861 1.119723 2.176747 12.482277 4.814604 7.174074 5.928659 6.185940 4.696227 3.937567 2.714478 2.895459 10.780116 10.587504 8.563399 8.319542 10.811853 10.626104 9.146139 0.000000 2.590837 6.847943 4.631319 8.292275 2.107608 10.195963 8.658562 10.853865 7.061021 1.105424 2.150995 12.386515 4.819940 7.191406 5.852768 6.225873 4.627656 3.971659 3.400440 2.552037 10.573134 10.677039 8.275743 8.408238 10.546450 10.655560 9.126026 1.790557 0.000000 2.127477 5.386330 2.785248 8.241155 2.742565 10.487130 8.997173 11.441989 6.879984 2.186642 1.104418 12.906754 4.118159 6.511453 6.055760 5.252006 4.680082 2.784911 3.496923 3.988119 10.696059 10.863114 8.744746 8.949418 11.241518 11.404569 8.871250 3.104311 2.509825 0.000000 2.115675 5.188613 2.540428 8.222861 2.839485 10.506942 9.025175 11.496034 6.850201 2.216314 1.104514 12.951974 4.037979 6.419278 6.076333 5.125409 4.692528 2.649469 2.885709 4.269856 10.845210 10.720311 8.971018 8.820545 11.449513 11.336492 8.827685 2.558412 3.100366 1.789971 0.000000 11.287912 9.915707 11.770081 5.207848 14.657180 2.837836 4.269888 2.198688 6.551562 13.192870 12.761192 1.106233 9.394011 7.539106 7.200129 8.887901 8.589164 10.855203 15.482640 15.175211 2.611472 3.167617 4.457300 4.803844 2.546510 3.107889 5.033596 12.936329 12.729105 13.112737 13.264253 0.000000 11.700168 10.845236 12.459630 5.983683 14.862810 3.532039 4.761198 2.200265 7.255777 13.405167 13.157261 1.104971 10.014963 8.414206 7.646961 9.701132 9.033637 11.444618 15.677227 15.256841 3.812055 3.814671 4.921106 4.921354 2.525370 2.525333 6.030404 13.035775 12.923057 13.611840 13.676517 1.786132 0.000000 11.292787 9.920582 11.780706 5.208684 14.653670 2.837936 4.272170 2.198900 6.554378 13.174140 12.770369 1.106240 9.399651 7.542477 7.203730 8.892739 8.594107 10.862711 15.345462 15.204213 3.162414 2.615371 4.804997 4.462857 3.107983 2.547157 5.035716 12.780944 12.820621 13.253957 13.166523 1.786725 1.786101 0.000000 5.848181 2.664028 5.129184 2.669229 9.578948 4.909607 4.137354 6.410879 2.184946 8.241164 7.152338 7.395987 3.462795 1.099730 3.448246 2.171357 3.897944 4.723122 10.056122 10.655555 4.829694 4.831072 4.632654 4.636810 6.740631 6.743214 2.395838 8.202404 8.239105 7.395225 7.278599 7.386977 8.423157 7.389331 0.000000 4.702804 5.325437 5.861044 2.724755 7.909961 4.177928 2.645794 4.873861 2.196758 6.437642 6.143453 6.389009 3.462436 3.448358 1.092976 3.927272 2.162224 4.685181 8.723469 8.477501 4.705718 4.704475 2.431320 2.428499 4.755228 4.759079 3.736547 6.163819 6.046362 6.651616 6.715919 6.777627 7.020258 6.780700 4.363757 0.000000 2.280987 4.585670 3.949529 4.617206 5.472424 6.561572 5.022773 7.356350 3.439353 3.997919 3.675703 8.863673 2.155670 3.890956 2.161455 3.415369 1.092804 2.695215 6.289457 6.174864 6.981573 6.983034 4.805720 4.808163 7.205132 7.211598 5.486501 3.840406 3.710323 4.246133 4.318971 9.211940 9.504417 9.217385 4.990644 2.484926 0.000000 4.705496 8.382419 5.859676 10.679313 2.175818 12.695568 11.183114 13.425858 9.399844 2.807320 3.612084 14.934617 6.899088 9.274356 8.353219 8.133564 7.076067 5.740403 1.120676 2.797800 13.219987 12.920885 11.083611 10.725096 13.337404 13.047666 11.421532 2.582604 3.742113 4.256567 3.335471 15.414628 15.500523 15.163483 10.215834 8.667818 6.336685 0.000000 5.427998 9.000222 6.278633 11.735910 2.118522 13.846100 12.317304 14.629403 10.403637 3.417490 4.040796 16.145822 7.715047 10.159420 9.397074 8.914357 8.045498 6.388164 1.104561 2.654233 14.266697 14.133928 12.132883 11.976813 14.469620 14.344579 12.446697 3.749965 4.213834 4.234731 3.827680 16.540632 16.738343 16.431077 11.070053 9.778755 7.333431 1.801252 0.000000 4.116119 7.336604 4.655691 10.338676 2.132025 12.548121 11.045061 13.444768 8.984716 2.733142 2.772227 14.929554 6.229834 8.616756 8.107210 7.335239 6.737077 4.866391 1.102987 3.402656 12.947813 12.761935 10.960399 10.740781 13.370691 13.196556 10.982339 3.018602 3.769096 3.141992 2.220485 15.301837 15.594266 15.149324 9.476453 8.620135 6.181170 1.799653 1.781226 0.000000 5.758680 9.837453 7.206213 11.837525 2.119602 13.735167 12.196661 14.331954 10.582370 3.406431 4.576059 15.872990 8.141362 10.595453 9.394202 9.487192 8.137695 6.996681 2.666638 1.105001 14.143943 14.189083 11.816467 11.870450 14.005001 14.055956 12.656129 3.886176 3.577887 4.632027 4.932183 16.256969 16.353244 16.301604 11.601147 9.563619 7.236047 3.124191 2.395653 3.651699 0.000000 5.151877 9.405125 6.978408 10.832026 2.181223 12.586500 11.060453 13.086585 9.648681 2.808926 4.289285 14.628662 7.455094 9.834297 8.376384 8.857883 7.219998 6.512830 2.795086 1.120521 13.099885 13.014262 10.721020 10.615791 12.795263 12.713717 11.704954 2.809396 2.928640 4.720943 4.703728 15.099869 15.057201 15.030879 10.884951 8.420013 6.235509 2.684803 3.095138 3.825044 1.798208 0.000000 4.829561 9.031515 6.613010 10.519492 2.122492 12.305398 10.780200 12.837986 9.325828 2.684837 3.970214 14.375619 7.109210 9.483984 8.077479 8.498249 6.908027 6.159870 3.399043 1.104442 12.686031 12.843096 10.307360 10.499980 12.438973 12.604006 11.377510 3.272705 2.308719 4.016566 4.684452 14.730420 14.825495 14.871355 10.525667 8.154848 5.949205 3.817357 3.648003 4.232060 1.787301 1.800770 0.000000 5.277686 0.991422 3.729830 4.795041 8.747900 7.144900 6.233958 8.621641 3.886110 7.608335 6.258345 9.651225 3.268342 2.466180 4.667690 1.972595 4.404571 3.887727 9.042905 10.011285 7.059833 7.063634 6.601754 6.608505 8.890709 8.895711 4.651686 7.725952 7.817503 6.357143 6.159317 9.632097 10.669607 9.636744 2.259329 5.746215 5.365076 9.340155 9.965753 8.285772 10.827920 10.387944 10.009910 0.000000 0.6117415 0.0922926 0.0810739 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= 230 230 230 230 230 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 10647 LenP2D= 32804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.84D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 230 230 230 230 230 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -919.496684361334 -919.529874877200 -0.033190515865 -919.773221204194 -0.243346326994 -918.746907965171 1.026313239023 -919.844171153087 -1.097263187916 -919.939638917700 -0.095467764613 -919.942626293255 -0.002987375555 -919.942839884066 -0.000213590811 -919.942927601124 -0.000087717059 -919.942931796670 -0.000004195545 -919.942811843425 0.000119953244 -919.942811829131 0.000000014295 -919.942812097610 -0.000000268479 -919.942812191779 -0.000000094169 -919.942812222203 -0.000000030424 -919.942812222972 -0.000000000769 -919.942812223021 -0.000000000049 -919.942812223013 0.000000000008 -919.942812223 18 9.167275666458e+02 -5.116128967062e+03 1.794597458171e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.17133431e+00 -8.93233522e-01 -8.08306063e-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 41 42 43 44 8 8 8 7 7 6 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 1 1 0.011469485 -0.028500372 -0.004825011 -0.023069213 0.012771531 -0.002683941 -0.024078697 0.021481738 0.006191588 -0.007889470 0.011657781 -0.002990765 -0.009128246 0.000643510 0.004500669 -0.001695339 -0.001020450 0.000394028 0.006318533 -0.000703670 -0.001023785 -0.001471740 0.004025731 -0.000924743 0.011860955 -0.001591831 -0.001166656 0.012014606 0.001737382 0.008829043 -0.014948844 0.003668265 0.002440618 0.004051658 -0.003343994 0.000740944 -0.022217801 -0.008648990 0.002354966 0.007647403 0.001137644 -0.001538317 -0.005000190 -0.017908718 0.007189921 0.020890817 -0.002232711 0.002540088 0.017855201 -0.007594071 -0.001439290 0.017854328 0.008655007 0.000179031 -0.013965150 0.006405732 0.005719690 -0.003383290 -0.002040625 0.010078712 0.003315441 0.005284907 0.004903846 0.000893977 0.001348635 -0.007667750 -0.001974159 -0.004763257 0.008468104 -0.004003786 -0.007790507 -0.003033344 -0.002043448 -0.002591165 0.007181079 -0.004615874 -0.005690684 -0.003154482 0.004085927 0.002524299 -0.001278827 0.004632389 -0.002247492 -0.014263042 0.000062975 -0.003791712 0.005150549 -0.005507334 0.003115279 0.004083870 -0.005669112 0.005352296 -0.001554621 0.004134853 0.005146256 0.003167469 0.005649280 -0.005025977 0.000456164 0.001756518 0.001853037 -0.006746502 0.004128399 0.006012291 -0.002557679 0.005047333 -0.002768373 0.000747113 -0.006326208 -0.000074652 -0.000567030 0.004990803 -0.000296946 -0.013954292 -0.004974128 -0.003745654 0.000579191 0.003836142 0.004936476 0.000914222 -0.005767724 0.001527876 -0.000192802 0.002332845 -0.006732556 -0.013346026 0.004230770 -0.003112536 0.003598574 0.008669114 0.012931271 -0.005500569 0.028500372 0.007991011 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -919.960938600056 -919.961360469650 -0.000421869594 -919.961355815473 0.000004654177 -919.961363046179 -0.000007230707 -919.961401972422 -0.000038926243 -919.961400780277 0.000001192146 -919.961402501196 -0.000001720919 -919.961402545016 -0.000000043819 -919.961402601055 -0.000000056039 -919.961402606207 -0.000000005152 -919.961402606243 -0.000000000036 -919.961402606329 -0.000000000086 -919.961402606312 0.000000000017 -919.961402606 13 9.153992922577e+02 -5.062824468332e+03 1.768875877610e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V -18.788690 -18.775824 -18.728642 -14.023915 -13.984598 -10.001887 -9.973770 -9.958506 -9.942972 -9.931025 -9.912818 -9.912158 -9.907677 -9.907294 -9.905003 -9.904970 -9.904811 -9.903411 -9.896885 -9.893645 -0.976208 -0.969236 -0.898200 -0.867552 -0.829255 -0.770829 -0.733603 -0.696797 -0.674491 -0.672849 -0.651867 -0.629878 -0.597788 -0.583871 -0.574658 -0.549277 -0.536334 -0.512856 -0.499848 -0.490421 -0.472113 -0.455225 -0.442661 -0.430607 -0.425691 -0.406786 -0.400564 -0.395141 -0.393287 -0.389246 -0.385198 -0.383753 -0.375635 -0.365806 -0.352865 -0.347661 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0.588326 0.621089 0.629993 0.645670 0.655749 0.663137 0.689896 0.706375 0.729774 0.750636 0.751806 0.766236 0.798769 0.802867 0.808927 0.828392 0.836133 0.854137 0.866360 0.873949 0.888569 0.893032 0.908388 0.931155 0.944099 0.953112 0.961045 0.964658 0.974129 0.991534 0.996453 1.006111 1.016146 1.026440 1.041718 1.059669 1.066880 1.069143 1.082047 1.086005 1.107778 1.111002 1.120692 1.127172 1.132933 1.145730 1.154943 1.167948 1.173917 1.193952 1.210698 1.238932 1.261860 1.288872 1.293672 1.338014 1.380087 1.416089 1.462522 1.501367 1.526013 1.710369 1.739628 1.788747 22.276190 22.492508 22.505400 22.521341 22.562764 22.574528 22.585633 22.588689 22.598737 22.628931 22.646124 22.653009 22.693390 22.728077 22.789857 31.523726 31.532529 41.523581 41.547526 41.586526 29.116365 29.116031 29.116870 22.046058 22.050437 15.956651 15.956511 15.957034 15.958893 15.958499 15.957657 15.957846 15.958934 15.953186 15.957900 15.954196 15.953549 15.957765 15.954335 15.957666 2.469535 2.573380 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1.207577 1.301934 2.073757 1.775408 1.535618 1.796362 1.848467 1.751535 1.453662 2.416458 2.471521 2.376290 1.940037 1.714983 2.093677 1.953513 2.008111 2.086177 2.078619 2.122088 1.560586 1.795342 1.874065 2.198432 2.382322 2.625685 2.120654 2.771551 1.613600 2.279915 2.599251 2.664397 2.148040 2.686531 2.280814 2.341665 2.209699 2.489167 2.365549 2.595731 2.468209 2.478131 2.614657 2.396780 2.550079 2.450826 2.707658 2.993129 2.613917 2.872403 2.741099 2.853091 2.958338 2.952836 3.053370 2.950576 2.912603 3.082892 2.995956 2.937521 3.018737 2.891931 2.415303 2.631184 2.731445 2.644470 2.619588 2.707901 2.581056 2.673569 2.719534 2.658320 2.767529 2.522769 2.637692 2.677583 2.849438 2.800546 2.676516 2.674638 2.861274 2.709632 2.638572 2.641077 2.953638 2.800814 2.926827 3.272276 2.970025 3.233209 3.656297 3.641352 5.031876 5.085011 5.355159 57.411168 57.414064 57.397557 57.408419 57.394375 57.405559 57.405832 57.400323 57.397121 57.389017 57.387076 57.372262 57.393558 57.399746 57.382736 80.072584 80.070339 105.846086 105.848435 105.840380 9.153992922577D+02 PT3304S Thu Jun 8 12:00:22 2017 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 41 42 43 44 O O O N N C 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 H H -0.263723 -0.378338 -0.226178 -0.419857 -0.049028 -0.432966 -0.348766 -0.350942 0.544471 -0.385253 -0.275579 -0.691370 0.128780 -0.666453 -0.408691 0.199871 -0.322434 0.155628 -0.655953 -0.630801 0.208381 0.205769 0.216862 0.213629 0.204223 0.201845 0.294718 0.190674 0.232610 0.239356 0.236665 0.212109 0.222975 0.212385 0.209458 0.246673 0.260304 0.196507 0.222452 0.247641 0.229811 0.191979 0.228962 0.351594 0.00000 -10.00189 -9.97377 -9.95851 -9.94297 -9.93102 -9.91282 -9.91216 -9.90768 -9.90729 -9.90500 -9.90497 -9.90481 -9.90341 -9.89688 -9.89364 -0.97621 -0.96924 -0.89820 -0.86755 -0.82926 -0.77083 -0.73360 -0.69680 -0.67449 -0.67285 -0.65187 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6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13239 0.85931 0.94616 0.90761 1.00750 1.13572 1.27238 0.23467 0.34121 0.47685 1.13235 0.85936 0.95490 0.89934 1.16494 0.97555 1.30496 0.36622 0.21190 0.51811 1.13253 0.85914 0.97667 0.85684 1.23948 1.11535 1.01956 0.36936 0.28072 0.38312 1.15906 0.83124 0.81157 0.73688 0.95484 0.95521 1.21677 0.12520 0.14593 0.49180 1.15939 0.83097 0.83234 0.72306 0.90833 0.99781 1.10387 0.08891 0.17105 0.27257 1.17429 0.81421 0.72223 0.63663 0.85273 0.88383 0.92253 0.06154 0.15690 0.20045 1.17431 0.81427 0.73139 0.62819 0.87566 0.80696 0.95183 0.07595 0.07420 0.20157 1.17430 0.81430 0.72433 0.60775 0.86201 0.86800 0.92263 0.05020 0.12900 0.18627 1.17444 0.81407 0.77254 0.28480 0.84437 0.94830 0.76872 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4925 -2.5673 -0.7851 7.0257 -91.8661 -115.2605 -124.3765 17.3436 4.2475 -0.9929 18.6349 -4.7595 -13.8755 17.3436 4.2475 -0.9929 62.0633 40.5910 24.4372 51.1779 -41.7452 -26.7602 -7.8731 5.1773 7.9546 1.4482 -13865.9531 -1969.2208 -248.7833 179.6282 161.1441 208.2786 -16.9279 -43.2255 1.0934 -2726.4272 -2558.5596 -403.3787 -12.2140 -30.3459 -9.3725 0 -919.9614026 4.394E-9 4.419E-5 13.8546247,-3.5385472,-10.3160776,12.8945483,3.1578926,-0.7382069 C01 [X(C15H24N2O3)] 2.5543616 -1.0100494 -0.3088792 @ 0.000269096 0.000062102 0.000072080 -0.000019133 0.000087506 -0.000017755 0.000055976 0.000073462 0.000001489 -0.000028496 -0.000007537 0.000077862 0.000072717 -0.000004895 0.000005148 -0.000036357 0.000023154 0.000012514 0.000012646 -0.000028432 -0.000018310 0.000033705 -0.000018734 0.000003703 0.000014112 -0.000065578 0.000001036 -0.000004126 0.000031119 0.000027326 -0.000231591 -0.000052585 -0.000105670 -0.000022636 0.000002595 -0.000002325 -0.000108399 0.000044544 -0.000009062 -0.000050900 0.000065538 0.000012800 0.000017369 0.000051738 0.000005494 0.000027856 -0.000076313 0.000006925 -0.000013808 -0.000011028 -0.000000720 -0.000001613 -0.000128115 -0.000018588 0.000004980 0.000003043 0.000037125 -0.000061522 0.000011812 -0.000045687 -0.000001855 0.000004709 -0.000001271 0.000008469 -0.000007313 0.000014636 -0.000004518 0.000017693 -0.000022782 0.000013179 0.000005557 -0.000009940 0.000008827 0.000002942 -0.000012349 -0.000003858 0.000006645 -0.000006599 -0.000004139 0.000003075 -0.000035464 0.000001021 -0.000003234 0.000003436 0.000006705 0.000008569 -0.000014288 0.000017461 -0.000040613 0.000012567 0.000034029 0.000010009 0.000045763 0.000006633 -0.000004530 -0.000007591 -0.000002526 0.000007679 0.000001763 -0.000004724 -0.000003877 0.000002194 0.000005952 -0.000020135 0.000005602 0.000000031 -0.000008043 -0.000012524 0.000009963 -0.000009449 -0.000003538 -0.000008118 0.000005609 0.000007774 -0.000003776 -0.000007164 -0.000030894 -0.000023143 -0.000013870 -0.000003240 -0.000002400 -0.000013120 0.000013585 0.000008143 0.000004735 0.000010600 0.000000907 0.000007438 -0.000000508 0.000007859 -0.000016709 -0.000002320 256.1720999999999 AuxInfo=1/0/N:12,19,20,8,6,15,17,7,10,11,14,9,13,16,18,4,5,2,3,1/E:(2,3)/CRV:6.3,7.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:44OOO1NNCCCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s4;s5;s1s10;s8;;s9;s9;s2s13s14;s13s15;s1s3s13;s5;s5;s6;s6;s7;s7;s8;s8;s4;s10;s10;s11;s11;s12;s12;s12;s14;s15;s17;s19;s19;s19;s20;s20;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000071630 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C15H24N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.1720999999999 0 1 AuxInfo=1/0/N:12,19,20,8,6,15,17,7,10,11,14,9,13,16,18,4,5,2,3,1/E:(2,3)/CRV:6.3,7.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:44OOO1NNCCCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s4;s5;s1s10;s8;;s9;s9;s2s13s14;s13s15;s1s3s13;s5;s5;s6;s6;s7;s7;s8;s8;s4;s10;s10;s11;s11;s12;s12;s12;s14;s15;s17;s19;s19;s19;s20;s20;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3732.inp" -scrdir="/scratch/" chk=000071630-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000071630 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 16 16 16 14 14 12 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 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 2 2 0 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 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 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| 0.000266 0.000044 0.038980 0.011122 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.135714e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1458.5879112911 248 576 248 76 76 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 44 44 44 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 0 0 0 0 256.1720999999999 AuxInfo=1/0/N:12,19,20,8,6,15,17,7,10,11,14,9,13,16,18,4,5,2,3,1/E:(2,3)/CRV:6.3,7.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:44OOO1NNCCCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s4;s5;s1s10;s8;;s9;s9;s2s13s14;s13s15;s1s3s13;s5;s5;s6;s6;s7;s7;s8;s8;s4;s10;s10;s11;s11;s12;s12;s12;s14;s15;s17;s19;s19;s19;s20;s20;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.304905 0.000000 2.331109 2.770864 0.000000 6.379725 4.870527 6.616847 0.000000 3.743749 7.757080 5.132774 9.997416 0.000000 8.586562 7.317006 9.058852 2.475566 12.033576 0.000000 7.078512 6.233539 7.698601 1.468232 10.494215 1.541141 0.000000 9.523806 8.726220 10.262715 3.857106 12.766285 1.544975 2.567039 0.000000 5.028917 3.745529 5.250479 1.387380 8.693660 3.809300 2.526792 5.079359 0.000000 2.406359 6.621182 4.203260 8.536006 1.481790 10.556718 9.017563 11.298657 7.247193 0.000000 1.482815 5.267137 2.709045 7.853464 2.493230 10.068547 8.557992 10.988663 6.493549 1.534228 0.000000 10.998243 9.872033 11.608454 5.045223 14.293573 2.569659 3.945043 1.543501 6.366894 12.823075 12.471127 0.000000 2.388251 2.436909 2.462399 4.274009 6.128502 6.661565 5.258184 7.815488 2.886787 4.780084 3.750117 9.188903 0.000000 4.854983 2.435037 4.442139 2.435563 8.598058 4.890607 3.815973 6.291375 1.424226 7.228042 6.216165 7.453472 2.472876 0.000000 4.108690 4.232634 4.934448 2.461201 7.596462 4.482384 2.970055 5.452599 1.430152 6.125068 5.589056 6.900375 2.482927 2.449471 0.000000 3.745415 1.398184 3.037247 3.731062 7.443358 6.206607 4.996895 7.539619 2.470994 6.147814 4.993997 8.776248 1.432383 1.410022 2.834451 0.000000 2.711606 3.712616 3.712508 3.726463 6.271280 5.875038 4.369503 6.843895 2.447813 4.813868 4.193568 8.299602 1.424404 2.798228 1.400098 2.432333 0.000000 1.422853 2.904074 1.254590 5.753045 4.928564 8.128596 6.701518 9.244567 4.365718 3.725891 2.451542 10.642338 1.479253 3.841473 3.826254 2.554179 2.523034 0.000000 4.416915 8.071523 5.403681 10.670118 1.477906 12.773678 11.248410 13.564372 9.345404 2.472517 3.099238 15.076417 6.693658 9.130483 8.336491 7.914213 6.993570 5.410794 0.000000 4.829661 9.021193 6.485897 10.787342 1.476840 12.652761 11.115215 13.236938 9.551758 2.455899 3.788434 14.778622 7.195730 9.628342 8.335640 8.573077 7.104630 6.137149 2.445109 0.000000 8.909904 7.318194 9.214374 2.714878 12.425977 1.109820 2.176878 2.179077 4.046434 10.964625 10.382628 2.796993 6.889099 4.956406 4.879045 6.305362 6.228340 8.355748 13.212275 13.080464 0.000000 8.910607 7.321502 9.223358 2.712789 12.415962 1.109808 2.176860 2.179425 4.046640 10.936255 10.388384 2.800489 6.891965 4.958073 4.879021 6.308254 6.229773 8.360549 13.045721 13.107977 1.783921 0.000000 6.928062 6.508134 7.734128 2.125189 10.214209 2.179145 1.111229 2.799893 2.846858 8.758817 8.381620 4.235945 5.300507 4.180342 2.948133 5.221844 4.286567 6.681893 11.092913 10.741168 2.527795 3.094959 0.000000 6.929832 6.514310 7.746583 2.124573 10.202306 2.178956 1.111025 2.798330 2.849127 8.723539 8.389585 4.236993 5.305822 4.184745 2.948940 5.227544 4.289565 6.689356 10.894311 10.774573 3.094770 2.529086 1.785492 0.000000 9.408579 8.923267 10.286899 4.149474 12.532484 2.178791 2.792398 1.108749 5.243177 11.088489 10.847963 2.180737 7.841021 6.517239 5.436407 7.688636 6.787181 9.227276 13.430723 12.919453 2.531301 3.093702 2.565763 3.120203 0.000000 9.414010 8.928575 10.298748 4.150387 12.527935 2.178850 2.795535 1.108696 5.246473 11.065866 10.858303 2.180852 7.847468 6.521020 5.440772 7.694047 6.793025 9.235767 13.272883 12.952775 3.093496 2.529311 3.127499 2.567568 1.775820 0.000000 7.078179 4.933660 7.021992 1.019881 10.764386 2.536609 2.137212 4.066117 2.075149 9.320934 8.527836 5.000281 4.831561 2.605485 3.369092 4.010341 4.521575 6.294671 11.386527 11.623766 2.516237 2.518802 2.872221 2.876814 4.495342 4.497734 0.000000 2.631110 6.760700 4.545131 8.333479 2.172432 10.269900 8.740238 10.957971 7.092862 1.119723 2.176748 12.482277 4.814604 7.174074 5.928659 6.185940 4.696228 3.937568 2.714478 2.895459 10.780117 10.587504 8.563399 8.319542 10.811853 10.626104 9.146139 0.000000 2.590836 6.847942 4.631319 8.292275 2.107608 10.195962 8.658561 10.853864 7.061021 1.105423 2.150995 12.386514 4.819939 7.191405 5.852768 6.225872 4.627656 3.971660 3.400441 2.552038 10.573134 10.677038 8.275742 8.408237 10.546450 10.655559 9.126026 1.790557 0.000000 2.127476 5.386330 2.785248 8.241154 2.742564 10.487130 8.997172 11.441988 6.879983 2.186642 1.104417 12.906754 4.118158 6.511452 6.055759 5.252005 4.680082 2.784911 3.496923 3.988119 10.696059 10.863114 8.744745 8.949418 11.241518 11.404569 8.871249 3.104311 2.509824 0.000000 2.115675 5.188613 2.540428 8.222861 2.839484 10.506942 9.025175 11.496033 6.850200 2.216314 1.104514 12.951974 4.037979 6.419277 6.076333 5.125409 4.692528 2.649469 2.885709 4.269856 10.845210 10.720311 8.971017 8.820545 11.449513 11.336491 8.827685 2.558413 3.100365 1.789971 0.000000 11.287912 9.915707 11.770081 5.207849 14.657179 2.837836 4.269888 2.198688 6.551562 13.192870 12.761192 1.106234 9.394011 7.539107 7.200129 8.887902 8.589164 10.855203 15.482640 15.175211 2.611472 3.167617 4.457300 4.803844 2.546510 3.107889 5.033597 12.936329 12.729105 13.112736 13.264253 0.000000 11.700168 10.845236 12.459630 5.983683 14.862810 3.532039 4.761198 2.200266 7.255777 13.405167 13.157261 1.104971 10.014963 8.414206 7.646961 9.701132 9.033637 11.444618 15.677227 15.256842 3.812054 3.814670 4.921106 4.921354 2.525370 2.525334 6.030404 13.035775 12.923056 13.611840 13.676517 1.786131 0.000000 11.292788 9.920582 11.780705 5.208684 14.653669 2.837936 4.272170 2.198901 6.554378 13.174140 12.770369 1.106241 9.399651 7.542478 7.203729 8.892739 8.594106 10.862711 15.345462 15.204213 3.162414 2.615371 4.804998 4.462857 3.107983 2.547158 5.035716 12.780945 12.820621 13.253957 13.166523 1.786726 1.786101 0.000000 5.848181 2.664027 5.129184 2.669230 9.578947 4.909607 4.137354 6.410879 2.184946 8.241164 7.152337 7.395987 3.462795 1.099730 3.448246 2.171357 3.897944 4.723122 10.056122 10.655555 4.829695 4.831073 4.632654 4.636810 6.740631 6.743214 2.395839 8.202404 8.239104 7.395224 7.278598 7.386977 8.423157 7.389331 0.000000 4.702804 5.325436 5.861043 2.724754 7.909960 4.177928 2.645794 4.873860 2.196758 6.437642 6.143453 6.389009 3.462435 3.448358 1.092975 3.927272 2.162223 4.685181 8.723469 8.477501 4.705718 4.704475 2.431320 2.428500 4.755229 4.759079 3.736547 6.163819 6.046361 6.651616 6.715919 6.777627 7.020259 6.780700 4.363757 0.000000 2.280988 4.585670 3.949529 4.617205 5.472424 6.561572 5.022772 7.356349 3.439352 3.997919 3.675703 8.863672 2.155669 3.890955 2.161454 3.415369 1.092803 2.695216 6.289458 6.174864 6.981573 6.983034 4.805719 4.808162 7.205131 7.211598 5.486500 3.840407 3.710323 4.246133 4.318971 9.211939 9.504416 9.217385 4.990643 2.484925 0.000000 4.705496 8.382419 5.859676 10.679313 2.175818 12.695568 11.183113 13.425857 9.399844 2.807319 3.612085 14.934616 6.899087 9.274356 8.353219 8.133563 7.076067 5.740404 1.120676 2.797800 13.219987 12.920885 11.083611 10.725096 13.337404 13.047666 11.421532 2.582603 3.742112 4.256567 3.335471 15.414627 15.500522 15.163482 10.215834 8.667817 6.336685 0.000000 5.427997 9.000222 6.278633 11.735910 2.118522 13.846100 12.317303 14.629402 10.403637 3.417490 4.040796 16.145822 7.715046 10.159419 9.397074 8.914356 8.045498 6.388164 1.104560 2.654234 14.266698 14.133928 12.132883 11.976813 14.469620 14.344579 12.446696 3.749965 4.213834 4.234730 3.827679 16.540632 16.738343 16.431076 11.070052 9.778755 7.333431 1.801252 0.000000 4.116118 7.336604 4.655691 10.338676 2.132025 12.548121 11.045061 13.444767 8.984716 2.733143 2.772228 14.929553 6.229833 8.616755 8.107210 7.335239 6.737077 4.866391 1.102987 3.402657 12.947814 12.761935 10.960399 10.740781 13.370692 13.196556 10.982339 3.018602 3.769097 3.141992 2.220485 15.301837 15.594266 15.149323 9.476452 8.620135 6.181171 1.799654 1.781226 0.000000 5.758680 9.837453 7.206213 11.837525 2.119602 13.735167 12.196660 14.331954 10.582370 3.406430 4.576060 15.872989 8.141361 10.595452 9.394202 9.487192 8.137695 6.996682 2.666638 1.105001 14.143943 14.189082 11.816467 11.870450 14.005001 14.055956 12.656129 3.886176 3.577887 4.632027 4.932183 16.256969 16.353243 16.301603 11.601147 9.563618 7.236047 3.124191 2.395653 3.651700 0.000000 5.151877 9.405126 6.978408 10.832026 2.181223 12.586500 11.060453 13.086585 9.648681 2.808926 4.289286 14.628662 7.455094 9.834297 8.376384 8.857883 7.219998 6.512831 2.795086 1.120521 13.099885 13.014262 10.721020 10.615791 12.795263 12.713717 11.704954 2.809396 2.928641 4.720943 4.703728 15.099870 15.057201 15.030880 10.884951 8.420013 6.235510 2.684803 3.095138 3.825045 1.798207 0.000000 4.829561 9.031515 6.613011 10.519492 2.122493 12.305398 10.780200 12.837986 9.325828 2.684838 3.970215 14.375620 7.109210 9.483984 8.077480 8.498249 6.908027 6.159871 3.399043 1.104442 12.686031 12.843096 10.307360 10.499980 12.438973 12.604007 11.377511 3.272705 2.308720 4.016567 4.684452 14.730420 14.825495 14.871355 10.525668 8.154848 5.949206 3.817357 3.648003 4.232060 1.787301 1.800770 0.000000 5.277686 0.991423 3.729830 4.795041 8.747900 7.144900 6.233958 8.621641 3.886110 7.608335 6.258344 9.651225 3.268342 2.466180 4.667690 1.972596 4.404571 3.887726 9.042905 10.011285 7.059834 7.063635 6.601753 6.608505 8.890709 8.895711 4.651686 7.725952 7.817503 6.357143 6.159317 9.632097 10.669607 9.636744 2.259329 5.746215 5.365076 9.340155 9.965753 8.285772 10.827920 10.387944 10.009911 0.000000 C15H24N2O3 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 0 0 0 0 256.1720999999999 AuxInfo=1/0/N:12,19,20,8,6,15,17,7,10,11,14,9,13,16,18,4,5,2,3,1/E:(2,3)/CRV:6.3,7.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:44OOO1NNCCCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s4;s5;s1s10;s8;;s9;s9;s2s13s14;s13s15;s1s3s13;s5;s5;s6;s6;s7;s7;s8;s8;s4;s10;s10;s11;s11;s12;s12;s12;s14;s15;s17;s19;s19;s19;s20;s20;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6117415 0.0922926 0.0810739 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= 14196 NPrTT= 71368 LenC2= 10647 LenP2D= 32804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.84D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 229 229 229 229 229 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -919.537839869733 -919.535256547996 0.002583321737 -919.780946628771 -0.245690080775 -918.898868884438 0.882077744332 -919.887570678557 -0.988701794119 -919.958316560740 -0.070745882183 -919.961033799186 -0.002717238446 -919.961310901418 -0.000277102232 -919.961361475342 -0.000050573924 -919.961366210048 -0.000004734705 -919.961403149598 -0.000036939551 -919.961403165336 -0.000000015737 -919.961403465155 -0.000000299819 -919.961403556251 -0.000000091096 -919.961403618121 -0.000000061870 -919.961403619292 -0.000000001171 -919.961403619493 -0.000000000201 -919.961403619529 -0.000000000036 -919.961403620 18 9.153992862282e+02 -5.062824480822e+03 1.768875879683e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604668. IVT= 206542 IEndB= 206542 NGot= 939524096 MDV= 462638429 LenX= 462638429 LenY= 462576484 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= 30876 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484411169. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 6.02D+02 1.98D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 2.32D+02 2.41D+00. 132 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 7.82D-01 7.79D-02. 132 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 3.51D-04 1.85D-03. 69 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 3.55D-08 1.78D-05. 9 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 3.14D-12 1.27D-07. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 9.00D-16 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 608 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.931 10.917 195.837 -1.940 2.345 117.179 483.444 43.477 372.073 -7.083 3.087 189.427 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2893.900S Thu Jun 8 12:12:43 2017 -18.78869 -18.77582 -18.72864 -14.02392 -13.98460 -10.00189 -9.97377 -9.95851 -9.94297 -9.93102 -9.91282 -9.91216 -9.90768 -9.90729 -9.90500 -9.90497 -9.90481 -9.90341 -9.89688 -9.89365 -0.97621 -0.96924 -0.89820 -0.86755 -0.82926 -0.77083 -0.73360 -0.69680 -0.67449 -0.67285 -0.65187 -0.62988 -0.59779 -0.58387 -0.57466 -0.54928 -0.53633 -0.51286 -0.49985 -0.49042 -0.47211 -0.45522 -0.44266 -0.43061 -0.42569 -0.40679 -0.40056 -0.39514 -0.39329 -0.38925 -0.38520 -0.38375 -0.37563 -0.36581 -0.35286 -0.34766 -0.34289 -0.33839 -0.33410 -0.32344 -0.31764 -0.31555 -0.31296 -0.31041 -0.30686 -0.30392 -0.29940 -0.29627 -0.29513 -0.27649 -0.25193 -0.22765 -0.20065 -0.19593 -0.17626 -0.15503 -0.05649 -0.02618 0.02850 0.03373 0.04811 0.05810 0.07464 0.07687 0.08737 0.09829 0.10164 0.10827 0.11322 0.12063 0.12448 0.12589 0.13130 0.13801 0.14019 0.14313 0.14771 0.15648 0.16416 0.16544 0.16701 0.17232 0.17830 0.17863 0.18154 0.18979 0.19086 0.19785 0.20210 0.20954 0.21456 0.21540 0.22284 0.22859 0.23378 0.23876 0.24235 0.24991 0.25471 0.26048 0.26717 0.27162 0.27721 0.27807 0.28207 0.28374 0.29165 0.29393 0.30917 0.31037 0.31774 0.31869 0.32486 0.33073 0.34016 0.35234 0.35329 0.35724 0.36277 0.36888 0.37266 0.37858 0.38154 0.38239 0.39520 0.40617 0.40743 0.41415 0.42216 0.42348 0.42770 0.43943 0.44639 0.46981 0.47118 0.47452 0.47744 0.48489 0.49126 0.51318 0.52835 0.53830 0.54595 0.58257 0.58833 0.62109 0.62999 0.64567 0.65575 0.66314 0.68990 0.70638 0.72977 0.75064 0.75181 0.76624 0.79877 0.80287 0.80893 0.82839 0.83613 0.85414 0.86636 0.87395 0.88857 0.89303 0.90839 0.93115 0.94410 0.95311 0.96104 0.96466 0.97413 0.99153 0.99645 1.00611 1.01615 1.02644 1.04172 1.05967 1.06688 1.06914 1.08205 1.08601 1.10778 1.11100 1.12069 1.12717 1.13293 1.14573 1.15494 1.16795 1.17392 1.19395 1.21070 1.23893 1.26186 1.28887 1.29367 1.33801 1.38009 1.41609 1.46252 1.50137 1.52601 1.71037 1.73963 1.78875 22.27619 22.49251 22.50540 22.52134 22.56276 22.57453 22.58563 22.58869 22.59874 22.62893 22.64612 22.65301 22.69339 22.72808 22.78986 31.52373 31.53253 41.52358 41.54753 41.58653 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 41 42 43 44 O O O N N C 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 H H -0.313794 -0.387630 -0.232788 -0.428499 -0.088301 -0.425342 -0.334322 -0.338786 0.535713 -0.361311 -0.255503 -0.686844 0.110975 -0.643169 -0.396558 0.202169 -0.301258 0.181604 -0.614896 -0.612047 0.204220 0.204652 0.214293 0.214123 0.198626 0.198739 0.298372 0.190387 0.219729 0.236296 0.226130 0.210722 0.221620 0.210710 0.205285 0.242390 0.272221 0.186370 0.221366 0.230984 0.221206 0.186210 0.226946 0.348988 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 19 20 O O O N N C C C C C C C C C C C C C C C -0.313794 -0.038642 -0.232788 -0.130127 -0.088301 -0.016469 0.094093 0.058579 0.535713 0.048804 0.206923 -0.043792 0.110975 -0.437883 -0.154168 0.202169 -0.029038 0.181604 0.023824 0.022315 0.00000 -2.55243314e+00 -1.01022070e+00 3.24016263e-01 3.12930835e+02 1.09170453e+01 1.95836673e+02 -1.94006591e+00 2.34545500e+00 1.17178754e+02 -3.9714 -0.0010 0.0007 0.0008 1.4759 7.9126 22.3864 24.6357 30.4143 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2595 24.3831 30.3361 34.2296 43.4109 60.9505 67.5861 79.9570 98.5915 114.2841 130.2549 142.7510 157.2688 188.2845 204.8362 223.4049 227.5701 235.3937 239.7144 245.3003 279.3305 287.0461 340.2423 347.7929 362.8931 389.7985 396.4159 397.9158 431.6777 442.6111 451.1807 486.2486 557.5516 571.7359 624.2397 640.0049 668.4136 739.3657 741.9315 754.1550 765.1695 798.2232 801.2238 808.1869 821.2743 831.5085 900.2260 924.1073 944.9156 952.5704 974.5301 1014.0466 1026.7746 1031.7874 1033.7378 1069.0478 1077.7483 1085.3035 1088.4446 1097.7473 1112.0725 1140.4073 1142.8670 1153.3826 1170.8215 1174.2346 1219.2122 1219.4650 1229.6784 1238.8021 1265.3761 1265.5684 1278.9291 1286.5310 1291.2832 1292.4423 1323.6679 1326.2875 1353.7886 1362.1229 1378.9115 1385.9097 1395.5997 1419.3206 1434.6291 1442.2527 1461.7087 1465.3023 1469.8847 1474.7289 1475.0927 1476.4870 1480.8741 1483.5123 1487.1420 1488.5528 1493.2997 1501.8653 1525.4452 1582.6318 1628.1290 1635.3771 2844.4078 2852.7636 2870.9929 2936.9259 2961.0314 2974.8898 2975.1201 2976.6487 3007.9928 3012.7344 3018.3010 3030.0151 3036.5349 3037.2833 3073.1278 3077.1504 3077.8000 3082.1677 3089.2440 3093.8941 3161.3432 3184.9155 3545.5464 3562.7570 3.2532 3.4235 3.5046 4.2094 6.5692 1.7795 4.0068 3.6027 1.9955 2.4617 2.3575 4.0227 3.7199 4.4012 3.4070 1.1316 4.0536 1.5578 1.1671 2.8179 3.4829 3.3506 3.4462 2.6827 1.2118 3.6511 2.1806 1.7427 2.6781 3.1693 2.7709 4.0793 5.6850 5.0859 6.2721 5.9413 2.8689 1.1368 2.4933 6.7234 7.2565 1.3030 1.1782 1.7646 1.6055 4.6484 2.0843 4.6958 1.1531 3.7074 1.3364 7.5466 3.5900 2.2455 1.5780 1.6131 2.2705 2.6697 1.5213 1.9751 2.1860 1.4705 2.8245 1.5476 1.2177 1.4128 1.6563 1.3187 2.0506 2.4038 1.7477 1.7877 1.1417 1.2656 1.0751 1.4838 1.5339 1.4243 1.8699 2.5376 1.7886 1.4721 1.2188 1.1459 4.8109 1.1655 1.0501 1.0666 1.0715 1.0680 1.0670 1.0588 1.0420 1.0663 1.0777 1.0674 1.9909 1.1132 3.5359 4.8754 11.7435 6.6140 1.0573 1.0616 1.0658 1.0571 1.0584 1.0858 1.0746 1.0367 1.1011 1.0576 1.0720 1.0725 1.1043 1.0877 1.1009 1.1021 1.0993 1.1055 1.1016 1.0905 1.0877 1.0957 1.0656 1.0769 0.0009 0.0012 0.0019 0.0029 0.0073 0.0039 0.0108 0.0136 0.0114 0.0189 0.0236 0.0483 0.0542 0.0919 0.0842 0.0333 0.1237 0.0509 0.0395 0.0999 0.1601 0.1627 0.2351 0.1912 0.0940 0.3269 0.2019 0.1626 0.2940 0.3658 0.3323 0.5683 1.0412 0.9795 1.4400 1.4338 0.7552 0.3661 0.8086 2.2530 2.5032 0.4892 0.4456 0.6791 0.6380 1.8936 0.9952 2.3627 0.6066 1.9821 0.7478 4.5721 2.2300 1.4084 0.9935 1.0862 1.5539 1.8527 1.0619 1.4023 1.5928 1.1268 2.1736 1.2130 0.9835 1.1477 1.4506 1.1554 1.8269 2.1734 1.6488 1.6870 1.1003 1.2342 1.0562 1.4603 1.5835 1.4762 2.0192 2.7740 2.0037 1.6659 1.3986 1.3600 5.8338 1.4283 1.3219 1.3493 1.3640 1.3684 1.3679 1.3600 1.3464 1.3826 1.4042 1.3935 2.6157 1.4794 4.8478 7.1948 18.3412 10.4220 5.0400 5.0904 5.1759 5.3722 5.4673 5.6616 5.6042 5.4120 5.8699 5.6558 5.7539 5.8012 5.9992 5.9122 6.1258 6.1484 6.1353 6.1875 6.1942 6.1503 6.4047 6.5482 7.8927 8.0534 1.4043 0.0484 0.7006 0.3731 0.5212 0.9778 1.4649 2.2386 1.8431 1.2309 1.5063 0.7542 1.7134 1.5332 0.9115 0.6526 0.4600 0.6373 0.0707 1.3668 12.6724 0.0357 6.3631 8.0303 115.4404 1.2093 41.1932 53.6556 7.5080 6.8680 11.9590 8.9295 1.5482 27.4353 0.6980 22.2927 28.9769 11.3049 0.1035 0.5756 31.8355 0.1016 3.0526 23.0767 61.7088 9.5360 5.2422 12.1998 0.1846 7.7554 0.7416 377.9743 36.1599 151.2675 17.7637 10.4812 3.8346 89.8746 6.9812 5.6377 123.3847 3.8167 93.4033 0.4344 95.2566 1.7405 42.4717 0.4689 152.0090 222.8932 2.7619 2.9795 0.3305 4.5410 0.6310 63.2072 8.9442 14.0965 49.8508 41.6717 32.0348 8.8007 8.9338 2.4975 10.9895 4.7437 12.8616 7.1694 6.4006 20.4285 0.5311 10.5442 13.4699 13.0231 23.2883 12.1855 142.6670 42.4252 94.1379 48.5941 292.2520 700.8018 73.0187 106.5032 178.8666 45.9978 13.7863 35.0334 49.8933 35.9653 4.6903 19.3917 45.3799 58.3168 51.5573 10.5289 80.4854 16.7108 47.1637 61.5327 42.7166 21.4837 8.6932 6.9168 20.7819 54.1260 8 8 8 7 7 6 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 1 1 0.00 -0.03 -0.05 0.01 -0.03 0.15 -0.01 -0.03 -0.13 0.00 -0.01 0.07 0.01 0.00 0.01 -0.01 0.02 0.00 -0.01 0.00 0.00 -0.03 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