Gaussian 09 GINC-KIMIK2021 CBGUSER 000164048 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 222.1772999999999 0 1 AuxInfo=1/0/N:17,18,14,4,6,3,13,15,12,7,10,5,9,16,11,8,2,1/E:(1,2)/CRV:8.3,11.3,14.3,15.3,16.3,18.1/rA:45O1NCCCCCC3CC3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s6;s1s2s7;s2;s9;s10;s11;s12;s11;s13;s15;s16;s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s12;s12;s13;s13;s14;s14;s14;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17697.inp" -scrdir="/scratch/" chk=000164048.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 000164048 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 16 14 12 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 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 2 0 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 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 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 R45 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 8 5 8 9 4 5 19 20 6 21 22 23 24 7 25 26 8 27 28 10 29 30 11 31 12 14 13 32 33 15 34 35 36 37 38 16 39 17 18 40 41 42 43 44 45 1.2336 1.4639 1.3927 1.457 1.5272 1.525 1.0969 1.0967 1.5267 1.0973 1.0969 1.0955 1.0959 1.5248 1.097 1.0969 1.5162 1.0947 1.0975 1.4953 1.0966 1.0917 1.3477 1.0898 1.5143 1.5072 1.5345 1.0984 1.0974 1.5037 1.0977 1.0928 1.0916 1.0959 1.0947 1.3463 1.0895 1.502 1.5056 1.0947 1.0949 1.0948 1.0964 1.0945 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|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 A78 A79 A80 A81 A82 A83 A84 5 5 8 4 4 4 5 5 19 3 3 3 6 6 21 2 2 2 3 3 23 4 4 4 7 7 25 6 6 6 8 8 27 1 1 2 2 2 2 10 10 29 9 9 11 10 10 12 11 11 11 13 13 32 12 12 12 15 15 34 11 11 11 36 36 37 13 13 16 15 15 17 16 16 16 40 40 41 16 16 16 43 43 44 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 8 9 9 5 19 20 19 20 20 6 21 22 21 22 22 3 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 2 7 7 10 29 30 29 30 30 11 31 31 12 14 14 13 32 33 32 33 33 15 34 35 34 35 35 36 37 38 37 38 38 16 39 39 17 18 18 40 41 42 41 42 42 43 44 45 44 45 45 123.5791 116.4923 119.9278 113.2798 107.5856 109.973 108.4251 110.4374 106.8856 114.5009 109.4044 108.4005 109.385 108.5224 106.3024 112.3202 108.8292 108.8138 110.9261 109.2641 106.4987 113.5211 107.6508 109.7076 108.3249 110.579 106.7833 112.0057 112.4589 108.4976 110.4348 106.8085 106.2902 124.2131 119.4731 116.3117 108.8901 108.8369 109.3174 107.6834 115.8256 106.0728 127.7759 115.1733 117.0343 124.7334 120.0312 115.2112 113.7912 109.2823 109.3177 109.2377 109.4576 105.4167 112.63 107.9541 109.9259 107.1527 113.3281 105.4136 114.1598 110.0759 110.0946 105.4542 108.9908 107.7974 128.1338 114.6094 117.2565 125.3554 120.3239 114.3171 110.4194 111.5373 110.4624 107.809 108.7713 107.7354 110.1009 110.2418 113.8003 107.8466 105.42 109.175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 8 8 8 9 9 9 5 5 9 9 5 5 5 8 8 8 5 5 5 19 19 19 20 20 20 4 4 4 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 25 25 25 26 26 26 6 6 27 27 28 28 2 2 29 29 30 30 9 9 31 31 10 10 10 14 14 14 10 10 10 12 12 12 11 11 11 32 32 32 33 33 33 12 12 34 34 35 35 13 13 39 39 15 15 15 18 18 18 15 15 15 17 17 17 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 3 23 24 3 23 24 1 7 1 7 10 29 30 10 29 30 6 21 22 6 21 22 6 21 22 2 23 24 2 23 24 2 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 1 2 1 2 1 2 11 31 11 31 11 31 12 14 12 14 13 32 33 13 32 33 36 37 38 36 37 38 15 34 35 15 34 35 15 34 35 16 39 16 39 16 39 17 18 17 18 40 41 42 40 41 42 43 44 45 43 44 45 71.3755 -51.8486 -167.5171 -108.9502 127.8257 12.1572 176.2111 -4.314 -3.4525 176.0223 -90.3044 152.5695 37.1297 89.3825 -27.7436 -143.1834 60.4931 -62.686 -178.206 -179.6847 57.1361 -58.3839 -63.6198 173.201 57.681 -80.4801 41.5598 158.6713 160.1784 -77.7817 39.3298 43.3793 165.4193 -77.4692 -63.6862 176.4242 60.5849 59.5034 -60.3862 -176.2255 175.08 55.1904 -60.6489 85.4126 -39.6551 -156.9359 -155.0816 79.8507 -37.4301 -38.3853 -163.4529 79.2663 113.1133 -66.3879 -120.7093 59.7895 -5.5428 174.956 121.9472 -59.5901 -120.1953 58.2674 -1.697 176.7658 178.1228 0.001 -0.3153 -178.437 94.7624 -27.6306 -142.5331 -87.0349 150.5721 35.6696 -27.3559 -145.7076 95.5924 154.3502 35.9984 -82.7016 -65.6049 176.2986 61.8016 56.8127 -61.2838 -175.7808 171.7674 53.6709 -60.8261 120.9678 -59.2307 -120.4655 59.336 -4.6151 175.1864 -179.9992 0.727 0.2038 -179.07 -121.1615 -1.3087 118.4802 58.1506 178.0034 -62.2076 -147.3488 93.784 -29.2581 33.3011 -85.5661 151.3918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 270 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 45 45 45 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= 13203 NPrTT= 65439 LenC2= 12144 LenP2D= 38558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.56D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 51 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00150 0.00223 0.00261 0.00321 0.00372 0.00544 0.00625 0.00696 0.00707 0.00843 0.01058 0.01167 0.01312 0.01451 0.01615 0.01927 0.02399 0.02618 0.02931 0.03023 0.03654 0.03953 0.04346 0.04573 0.04648 0.04753 0.04783 0.05044 0.05346 0.05490 0.05543 0.05741 0.05963 0.06269 0.06447 0.06770 0.06849 0.06989 0.07184 0.07248 0.07307 0.07317 0.08392 0.08516 0.08733 0.08784 0.09093 0.09416 0.09523 0.09874 0.10289 0.10489 0.12438 0.12526 0.12756 0.12991 0.13145 0.14121 0.15188 0.15640 0.15773 0.15884 0.15932 0.15979 0.16023 0.16094 0.16240 0.16241 0.16614 0.16803 0.20249 0.21406 0.21979 0.22535 0.23164 0.23267 0.23506 0.24150 0.25853 0.26309 0.27761 0.28345 0.28529 0.28927 0.29114 0.29276 0.29364 0.30214 0.30703 0.31583 0.32060 0.32568 0.33287 0.33546 0.33716 0.33853 0.33861 0.33934 0.33958 0.33993 0.34011 0.34025 0.34036 0.34073 0.34084 0.34113 0.34130 0.34203 0.34234 0.34255 0.34283 0.34299 0.34347 0.34438 0.34504 0.34678 0.34727 0.34804 0.35066 0.35464 0.35784 0.37068 0.38932 0.41746 0.48054 0.59406 0.61049 0.84308 RFO step: Lambda=-1.47842631D-08. 1 2 0.00086771 0.00000042 0.00000028 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.40971 2.79882 2.62830 2.81821 2.92243 2.92695 2.09543 2.09409 2.92352 2.09916 2.09397 2.09617 2.08643 2.94023 2.09290 2.09391 2.89739 2.09557 2.08347 2.85982 2.08960 2.09100 2.58015 2.07950 2.88243 2.87066 2.95393 2.09228 2.09901 2.86402 2.09878 2.08856 2.08212 2.09308 2.09339 2.57902 2.08331 2.87562 2.87163 2.09465 2.08634 2.09644 2.09466 2.09466 2.08305 2.15345 2.05486 2.07321 1.98514 1.89425 1.92703 1.88877 1.90028 1.86416 2.00937 1.89248 1.90473 1.89381 1.90129 1.85613 1.99298 1.92214 1.85891 1.90770 1.92455 1.85198 1.99944 1.88870 1.92357 1.88685 1.90274 1.85683 1.98611 1.90847 1.91721 1.93512 1.83577 1.87711 2.12873 2.10852 2.04568 1.95001 1.83675 1.90389 1.93578 1.94861 1.88434 2.23305 1.98763 2.06236 2.09419 2.17513 2.01387 1.98987 1.90944 1.91574 1.89900 1.88137 1.86412 1.96371 1.87260 1.91640 1.91335 1.94263 1.85037 1.97585 1.93313 1.92784 1.88009 1.87888 1.86353 2.24217 1.99439 2.04661 2.10751 2.17786 1.99779 1.93989 1.95128 1.93863 1.88596 1.85733 1.88710 1.93299 1.92873 1.97599 1.85705 1.88692 1.87730 1.18538 -0.96852 -2.96934 -1.89355 2.23573 0.23491 -3.12131 -0.00374 -0.04299 3.07457 -1.09236 3.08858 1.07050 2.10893 0.00668 -2.01140 1.02987 -1.09467 -3.10958 3.13313 1.00859 -1.00632 -1.11231 3.04634 1.03143 -1.40053 0.76115 2.79064 2.77631 -1.34519 0.68430 0.75626 2.91794 -1.33575 -1.04365 3.13340 1.10958 1.08017 -1.02597 -3.04978 3.09396 0.98782 -1.03599 1.42431 -0.75003 -2.80618 -2.75172 1.35713 -0.69903 -0.74007 -2.91441 1.31263 1.94532 -1.17254 -2.17790 0.98742 -0.15387 3.01146 2.07767 -1.04490 -2.16217 0.99844 -0.05981 3.10081 -3.12160 0.02155 0.00026 -3.13978 2.10288 -0.02772 -2.06785 -1.04013 3.11245 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0.00064 0.00064 0.00068 0.00056 0.00056 0.00060 -0.00002 0.00006 0.00004 -0.00002 0.00007 0.00005 0.00002 0.00011 0.00009 0.00021 0.00016 0.00015 0.00009 0.00014 0.00008 -0.00014 0.00006 -0.00008 0.00011 0.00073 0.00070 0.00071 0.00055 0.00052 0.00053 -0.00023 -0.00021 -0.00025 -0.00004 -0.00002 -0.00006 0.00004 0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00002 0.00001 -0.00001 0.00002 -0.00003 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00004 0.00001 0.00002 0.00000 0.00002 0.00001 -0.00005 0.00002 0.00000 0.00001 -0.00004 0.00005 0.00001 0.00010 -0.00003 -0.00003 -0.00001 -0.00004 0.00001 -0.00004 0.00000 -0.00002 -0.00001 0.00005 0.00002 0.00000 0.00002 0.00001 0.00004 -0.00008 0.00003 -0.00007 0.00004 0.00003 0.00000 -0.00002 0.00003 0.00008 0.00001 -0.00003 0.00001 -0.00009 0.00000 0.00001 -0.00006 0.00005 0.00004 -0.00001 -0.00002 0.00003 0.00002 -0.00006 0.00000 0.00001 -0.00001 0.00005 0.00000 -0.00004 -0.00008 0.00005 -0.00010 0.00006 0.00006 0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00007 -0.00002 0.00001 0.00002 0.00004 0.00001 -0.00002 -0.00006 0.00002 -0.00002 0.00000 0.00004 -0.00002 -0.00003 -0.00005 0.00001 0.00000 -0.00010 0.00005 0.00009 -0.00011 0.00007 0.00002 -0.00001 -0.00002 0.00003 -0.00017 -0.00023 -0.00027 -0.00038 -0.00045 -0.00049 0.00004 0.00008 0.00026 0.00030 0.00081 0.00076 0.00084 0.00061 0.00056 0.00064 0.00011 0.00015 0.00014 0.00014 0.00018 0.00017 0.00011 0.00016 0.00014 -0.00003 0.00002 0.00003 -0.00005 0.00000 0.00000 -0.00003 0.00002 0.00002 0.00003 0.00005 -0.00003 -0.00001 0.00001 -0.00007 0.00004 0.00006 -0.00002 -0.00004 -0.00012 -0.00011 -0.00003 -0.00011 -0.00011 -0.00001 -0.00009 -0.00008 -0.00001 -0.00005 0.00007 0.00003 0.00003 -0.00001 0.00050 0.00033 0.00053 0.00036 0.00049 0.00032 -0.00026 -0.00037 -0.00008 -0.00018 -0.00010 -0.00016 -0.00015 -0.00001 -0.00007 -0.00005 0.00021 0.00018 0.00022 0.00011 0.00008 0.00012 0.00017 0.00023 0.00025 0.00022 0.00028 0.00031 0.00030 0.00036 0.00038 -0.00010 -0.00014 -0.00012 -0.00016 -0.00015 -0.00018 -0.00026 -0.00005 -0.00023 -0.00002 0.00179 0.00164 0.00176 0.00161 0.00145 0.00158 -0.00005 -0.00002 -0.00014 0.00015 0.00017 0.00006 2.40974 2.79883 2.62828 2.81822 2.92242 2.92692 2.09544 2.09410 2.92350 2.09916 2.09398 2.09616 2.08644 2.94027 2.09289 2.09390 2.89738 2.09557 2.08347 2.85977 2.08963 2.09101 2.58014 2.07952 2.88240 2.87065 2.95389 2.09228 2.09902 2.86402 2.09878 2.08857 2.08212 2.09310 2.09341 2.57898 2.08331 2.87564 2.87163 2.09467 2.08635 2.09639 2.09468 2.09467 2.08306 2.15341 2.05491 2.07322 1.98524 1.89423 1.92699 1.88876 1.90024 1.86417 2.00933 1.89248 1.90471 1.89380 1.90134 1.85615 1.99298 1.92216 1.85892 1.90774 1.92446 1.85201 1.99938 1.88873 1.92360 1.88685 1.90272 1.85686 1.98619 1.90848 1.91718 1.93513 1.83568 1.87711 2.12874 2.10846 2.04573 1.95005 1.83674 1.90386 1.93581 1.94863 1.88428 2.23305 1.98764 2.06235 2.09423 2.17513 2.01383 1.98979 1.90948 1.91565 1.89906 1.88143 1.86413 1.96371 1.87262 1.91639 1.91330 1.94270 1.85035 1.97586 1.93315 1.92788 1.88010 1.87886 1.86347 2.24219 1.99436 2.04661 2.10755 2.17784 1.99776 1.93984 1.95129 1.93863 1.88586 1.85738 1.88719 1.93289 1.92880 1.97602 1.85704 1.88690 1.87733 1.18521 -0.96875 -2.96961 -1.89394 2.23528 0.23443 -3.12126 -0.00366 -0.04273 3.07487 -1.09155 3.08933 1.07134 2.10953 0.00723 -2.01076 1.02998 -1.09452 -3.10944 3.13327 1.00877 -1.00615 -1.11219 3.04650 1.03157 -1.40056 0.76117 2.79066 2.77626 -1.34519 0.68430 0.75623 2.91796 -1.33573 -1.04362 3.13344 1.10956 1.08016 -1.02596 -3.04985 3.09400 0.98788 -1.03601 1.42427 -0.75015 -2.80630 -2.75175 1.35701 -0.69913 -0.74007 -2.91450 1.31255 1.94531 -1.17259 -2.17783 0.98746 -0.15383 3.01145 2.07817 -1.04457 -2.16164 0.99880 -0.05932 3.10112 -3.12186 0.02118 0.00018 -3.13996 2.10278 -0.02788 -2.06799 -1.04014 3.11239 1.07228 0.08691 -2.02693 2.19532 -3.05329 1.11606 -0.94488 -1.02441 -3.13015 1.14962 1.11198 -0.99377 -2.99718 3.12743 1.02169 -0.98172 2.31280 -0.82283 -1.88818 1.25937 0.15332 -2.98231 -3.13818 0.01167 -0.00270 -3.13603 -2.10664 0.00229 2.11209 1.02751 3.13644 -1.03695 -2.17833 2.05145 -0.05576 0.97105 -1.08235 3.09362 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.003687 0.000868 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.020656e-08 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 R45 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 8 5 8 9 4 5 19 20 6 21 22 23 24 7 25 26 8 27 28 10 29 30 11 31 12 14 13 32 33 15 34 35 36 37 38 16 39 17 18 40 41 42 43 44 45 1.2752 1.4811 1.3908 1.4913 1.5465 1.5489 1.1089 1.1081 1.5471 1.1108 1.1081 1.1092 1.1041 1.5559 1.1075 1.108 1.5332 1.1089 1.1025 1.5134 1.1058 1.1065 1.3654 1.1004 1.5253 1.5191 1.5632 1.1072 1.1107 1.5156 1.1106 1.1052 1.1018 1.1076 1.1078 1.3648 1.1024 1.5217 1.5196 1.1084 1.104 1.1094 1.1084 1.1084 1.1023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A78 A79 A80 A81 A82 A83 A84 5 5 8 4 4 4 5 5 19 3 3 3 6 6 21 2 2 2 3 3 23 4 4 4 7 7 25 6 6 6 8 8 27 1 1 2 2 2 2 10 10 29 9 9 11 10 10 12 11 11 11 13 13 32 12 12 12 15 15 34 11 11 11 36 36 37 13 13 16 15 15 17 16 16 16 40 40 41 16 16 16 43 43 44 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 8 9 9 5 19 20 19 20 20 6 21 22 21 22 22 3 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 2 7 7 10 29 30 29 30 30 11 31 31 12 14 14 13 32 33 32 33 33 15 34 35 34 35 35 36 37 38 37 38 38 16 39 39 17 18 18 40 41 42 41 42 42 43 44 45 44 45 45 123.3838 117.7349 118.7864 113.74 108.5326 110.4105 108.2185 108.8781 106.8087 115.1283 108.4311 109.1328 108.5073 108.9358 106.3482 114.1894 110.1305 106.5078 109.3032 110.2683 106.1108 114.5597 108.2143 110.2127 108.1084 109.019 106.3885 113.7959 109.3472 109.8479 110.8742 105.1817 107.5506 121.9672 120.8093 117.2089 111.7276 105.2382 109.0848 110.9118 111.6471 107.9649 127.9443 113.8828 118.1645 119.988 124.6258 115.3862 114.0113 109.4026 109.7639 108.8047 107.7946 106.8064 112.5122 107.2923 109.8015 109.6271 111.3046 106.0187 113.2079 110.7602 110.4572 107.7212 107.6518 106.7725 128.4669 114.27 117.2623 120.7514 124.7821 114.465 111.1476 111.8002 111.0755 108.0573 106.4169 108.1227 110.7523 110.5082 113.216 106.401 108.1124 107.5612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 8 8 8 9 9 9 5 5 9 9 5 5 5 8 8 8 5 5 5 19 19 19 20 20 20 4 4 4 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 25 25 25 26 26 26 6 6 27 27 28 28 2 2 29 29 30 30 9 9 31 31 10 10 10 14 14 14 10 10 10 12 12 12 11 11 11 32 32 32 33 33 33 12 12 34 34 35 35 13 13 39 39 15 15 15 18 18 18 15 15 15 17 17 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 3 23 24 3 23 24 1 7 1 7 10 29 30 10 29 30 6 21 22 6 21 22 6 21 22 2 23 24 2 23 24 2 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 1 2 1 2 1 2 11 31 11 31 11 31 12 14 12 14 13 32 33 13 32 33 36 37 38 36 37 38 15 34 35 15 34 35 15 34 35 16 39 16 39 16 39 17 18 17 18 40 41 42 40 41 42 43 44 45 43 44 67.9173 -55.4921 -170.1305 -108.4927 128.0979 13.4596 -178.8376 -0.2144 -2.4633 176.1599 -62.5876 176.9624 61.3351 120.8326 0.3826 -115.2447 59.0073 -62.7199 -178.1655 179.5152 57.788 -57.6577 -63.7305 174.5423 59.0966 -80.2446 43.6105 159.8918 159.071 -77.0738 39.2074 43.3306 167.1857 -76.533 -59.7969 179.5303 63.5745 61.8892 -58.7836 -174.7395 177.2708 56.598 -59.3578 81.6068 -42.9737 -160.7825 -157.6619 77.7576 -40.0512 -42.4027 -166.9832 75.208 111.4585 -67.1816 -124.7847 56.5752 -8.8161 172.5438 119.0417 -59.8682 -123.8835 57.2066 -3.427 177.6631 -178.8544 1.2348 0.0149 -179.8959 120.4863 -1.5883 -118.4789 -59.5949 178.3305 61.4399 4.9675 -116.1445 125.77 -174.9471 63.9409 -54.1446 -58.7042 -179.3578 65.8539 63.6988 -56.9548 -171.7431 179.1717 58.518 -56.2703 132.5199 -47.1367 -108.1777 72.1657 8.793 -170.8636 -179.7893 0.6717 -0.1415 -179.6805 -120.8043 0.0374 120.9126 58.7797 179.6215 -59.5034 -124.8065 117.5408 -3.1873 55.6287 -62.024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1772999999999 AuxInfo=1/0/N:17,18,14,4,6,3,13,15,12,7,10,5,9,16,11,8,2,1/E:(1,2)/CRV:8.3,11.3,14.3,15.3,16.3,18.1/rA:45O1NCCCCCC3CC3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s6;s1s2s7;s2;s9;s10;s11;s12;s11;s13;s15;s16;s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s12;s12;s13;s13;s14;s14;s14;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322302 0.000000 4.342710 2.482840 0.000000 4.426059 3.221908 1.527249 0.000000 3.660272 1.463949 1.524995 2.549328 0.000000 3.406517 3.075653 2.568494 1.526691 3.099991 0.000000 2.379315 2.471917 3.135056 2.552250 2.879436 1.524827 0.000000 1.233570 1.392657 3.194678 3.305002 2.517516 2.521237 1.516227 0.000000 2.824415 1.456956 3.483920 4.509228 2.483698 4.397042 3.828680 2.467150 0.000000 3.396011 2.401955 4.567670 5.552482 3.235338 5.441711 4.546802 3.220159 1.495325 0.000000 4.742038 3.519608 5.318085 6.467418 3.971272 6.575864 5.738887 4.501827 2.553699 1.347725 0.000000 5.702834 4.788731 6.651137 7.709430 5.215289 7.768917 6.755878 5.588163 3.957386 2.536747 1.514306 0.000000 6.368995 5.273665 6.853604 7.819699 5.377216 8.022274 6.970455 6.062557 4.803547 3.445768 2.553914 1.534471 0.000000 5.689353 4.060637 5.274837 6.641000 4.174938 7.014792 6.466424 5.287806 3.020544 2.474123 1.507214 2.551315 3.366794 0.000000 5.701018 4.778428 6.363330 7.082670 4.859079 7.190479 6.020681 5.336460 4.705154 3.454100 3.110854 2.528090 1.503666 4.177529 0.000000 5.800876 4.632899 5.778488 6.371875 4.369544 6.641629 5.570867 5.193126 4.918175 3.973865 3.819755 3.637172 2.563905 4.663080 1.346291 0.000000 5.681819 4.843993 5.850648 6.078225 4.579588 6.212056 5.067152 5.055911 5.490066 4.758999 4.958100 4.899200 3.959969 5.903090 2.531522 1.501979 0.000000 6.605513 4.970655 5.543450 6.296156 4.303215 6.899836 6.106756 5.801948 5.245406 4.514102 4.139753 4.160403 3.037278 4.497792 2.475140 1.505646 2.526930 0.000000 5.398457 3.385616 1.096919 2.132608 2.141556 3.483905 4.107607 4.232705 4.227324 5.190803 5.720809 7.016226 7.082033 5.453703 6.671423 5.973961 6.124367 5.461766 0.000000 4.318966 2.633993 1.096668 2.163186 2.167083 2.854111 3.565915 3.349377 3.316831 4.630784 5.415485 6.854273 7.277186 5.251940 6.940907 6.524618 6.713144 6.328553 1.762026 0.000000 4.935139 3.701966 2.156396 1.097282 2.815234 2.155659 2.793650 3.769444 5.064868 5.886276 6.717684 7.827674 7.724483 6.955670 6.858025 5.979162 5.522859 5.856988 2.435714 3.064069 0.000000 5.285980 4.161375 2.143200 1.096909 3.477341 2.144290 3.478927 4.245087 5.337920 6.491320 7.377500 8.675750 8.815543 7.410961 8.132806 7.400312 7.115096 7.216555 2.428427 2.460184 1.755837 0.000000 3.928523 2.092502 2.172370 2.686386 1.095525 3.219978 2.745623 2.762540 3.243782 3.634221 4.315954 5.330741 5.213434 4.713808 4.438328 3.717496 3.679403 3.716145 2.607760 3.069993 2.523056 3.709818 0.000000 4.404376 2.092582 2.151591 3.455890 1.095892 4.163229 3.947745 3.386493 2.493842 3.030710 3.411694 4.676346 4.822921 3.322279 4.566928 4.153829 4.698376 3.832683 2.339902 2.610665 3.670630 4.256998 1.755866 0.000000 4.151023 4.128006 3.483870 2.133025 4.098676 1.096989 2.140165 3.414527 5.466598 6.456472 7.604238 8.740767 8.920124 8.086630 7.982947 7.354993 6.738949 7.642333 4.257448 3.807808 2.457398 2.409872 4.051439 5.165721 0.000000 3.274727 3.173357 2.826413 2.159466 3.473986 1.096864 2.168869 2.628795 4.255217 5.482186 6.659842 7.943399 8.391387 7.025151 7.698244 7.297500 7.012716 7.564570 3.802394 2.672920 3.062979 2.476973 3.884911 4.449621 1.761073 0.000000 3.099629 2.766030 3.269727 2.704938 2.793605 2.190629 1.094710 2.157860 4.167469 4.625793 5.679085 6.560971 6.536306 6.440420 5.451582 4.822117 4.158343 5.343390 4.059799 3.978678 2.515452 3.721289 2.247751 3.801224 2.640313 3.080894 0.000000 2.442812 3.358911 4.193115 3.447595 3.953420 2.142805 1.097539 2.113285 4.578569 5.198766 6.451070 7.361013 7.603542 7.313767 6.573619 6.196461 5.537754 6.904499 5.170934 4.537071 3.640873 4.240347 3.768058 5.002671 2.316377 2.615510 1.754144 0.000000 2.475523 2.087307 4.126012 4.980711 3.358442 4.586579 4.039651 2.568215 1.096562 2.105848 3.223268 4.514237 5.548814 3.752207 5.468696 5.805038 6.291727 6.268502 4.979675 3.755844 5.661338 5.735813 4.121984 3.524710 5.609292 4.227339 4.601486 4.596067 0.000000 3.772590 2.089734 3.317915 4.591304 2.594656 4.758356 4.496151 3.289975 1.091744 2.202329 2.797889 4.308167 5.154890 2.673446 5.265110 5.414224 6.120144 5.454977 3.870977 2.971197 5.217277 5.276626 3.546185 2.291284 5.854716 4.538368 4.828878 5.349217 1.748498 0.000000 3.003859 2.721090 5.099997 5.844225 3.730786 5.502577 4.369291 3.080210 2.193183 1.089818 2.083087 2.719679 3.522153 3.453103 3.233634 3.859216 4.430810 4.736582 5.824590 5.246128 6.105014 6.845533 3.907765 3.764604 6.427446 5.605523 4.419728 4.829088 2.496702 3.130603 0.000000 5.426247 4.977713 7.100611 8.026276 5.645045 7.879169 6.735575 5.529568 4.169828 2.694899 2.144349 1.098431 2.161448 3.426792 2.748004 3.990979 5.039541 4.828529 7.599470 7.280617 8.164885 9.028084 5.720522 5.288472 8.807201 8.026648 6.596645 7.191703 4.518284 4.729026 2.468045 0.000000 6.585860 5.638757 7.404435 8.564336 6.039066 8.677847 7.738377 6.511386 4.637789 3.334247 2.144039 1.097409 2.163511 2.642833 3.461652 4.564388 5.903443 4.897262 7.703928 7.517726 8.731265 9.484078 6.250635 5.385822 9.681941 8.781788 7.589631 8.363713 5.120039 4.810783 3.645499 1.746926 0.000000 7.222750 6.307190 7.942198 8.874215 6.457891 9.031895 7.913557 7.012241 5.803054 4.384099 3.473766 2.144287 1.097693 4.255758 2.107014 3.227485 4.518664 3.764287 8.167310 8.369641 8.744018 9.882954 6.247970 5.919138 9.902834 9.411570 7.454059 8.475618 6.469780 6.180269 4.329122 2.473756 2.427199 0.000000 6.926485 5.499936 6.733002 7.802538 5.345686 8.207766 7.308152 6.464091 5.047370 3.868623 2.823008 2.166063 1.092814 3.140524 2.180981 2.769550 4.268751 2.653172 6.795347 7.176435 7.679416 8.737286 5.214163 4.623003 9.125500 8.593671 6.836727 8.054393 5.908740 5.187832 4.197023 3.066578 2.500776 1.742650 0.000000 5.475006 3.567188 4.374757 5.813805 3.463779 6.324231 5.979125 4.905725 2.691875 2.682902 2.193156 3.476189 4.115704 1.091565 4.670505 4.879912 5.982231 4.544665 4.480434 4.307774 6.181498 6.503706 4.143735 2.540101 7.400877 6.314840 5.993027 6.909775 3.528966 2.049537 3.754661 4.303891 3.710961 5.098681 3.796691 0.000000 6.581634 4.845047 5.826389 7.198065 4.715358 7.713091 7.155684 6.095140 3.985045 3.308824 2.146333 2.654749 3.056429 1.095922 4.062683 4.496446 5.868958 4.093554 5.838319 5.932497 7.383690 7.965214 5.099086 3.754488 8.758764 7.828510 6.987156 8.035841 4.797588 3.638189 4.183738 3.704431 2.579433 3.857096 2.516089 1.740717 0.000000 6.131825 4.724923 5.994436 7.384489 5.012528 7.680049 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3.325821 3.583023 4.333324 5.169077 5.362461 4.984122 4.329773 4.340281 3.883984 5.413725 2.613368 3.083448 2.535589 3.750072 0.000000 4.412198 2.083718 2.191539 3.514682 1.104093 4.223672 3.978968 3.383164 2.517812 2.631333 2.994707 4.049468 4.246368 3.315483 3.502426 3.525019 3.652055 4.304046 2.383464 2.628682 3.721295 4.332671 1.768940 0.000000 4.267196 4.214995 3.537672 2.165894 4.147728 1.107515 2.172235 3.486008 5.588147 6.687355 7.735917 8.884366 9.330345 8.125405 8.398313 8.278310 7.613514 9.116063 4.328708 3.887774 2.472143 2.463019 4.087810 5.228386 0.000000 3.354790 3.304706 2.904522 2.192192 3.562128 1.108047 2.184547 2.706376 4.416739 5.738278 6.755277 8.073877 8.676411 6.968444 7.975647 7.946941 7.592013 8.645154 3.891248 2.765462 3.095485 2.512077 3.970777 4.550165 1.773937 0.000000 3.198730 2.786985 3.298295 2.739740 2.818206 2.189464 1.108926 2.189102 4.222726 4.878012 5.999538 6.881319 7.358611 6.788929 6.418819 6.573172 5.986407 7.707860 4.111373 4.000596 2.554641 3.765443 2.299436 3.833720 2.622471 3.089706 0.000000 2.480829 3.363560 4.243366 3.526014 3.980620 2.191174 1.102525 2.109915 4.590383 5.560031 6.829260 7.852084 8.586237 7.573615 7.845136 8.114047 7.672393 9.186404 5.247595 4.568250 3.738797 4.333635 3.837255 5.025391 2.384428 2.620740 1.783993 0.000000 2.224232 2.076936 4.370728 5.192017 3.428846 4.764272 3.984458 2.456440 1.105770 2.169688 3.318979 4.581514 5.790230 3.945581 5.824681 6.498513 6.954152 7.279747 5.228252 4.091383 5.791302 6.029730 4.117512 3.580295 5.774067 4.530936 4.497013 4.459953 0.000000 3.508506 2.127801 3.462821 4.674600 2.821448 4.743607 4.449013 3.167249 1.106509 2.179456 2.762218 4.275438 5.177321 2.750981 5.176272 5.574383 6.125469 6.065109 4.090884 2.985986 5.363570 5.350231 3.814884 2.639260 5.845499 4.475760 4.891495 5.224899 1.789373 0.000000 3.814640 2.799485 4.947763 5.894554 3.470239 5.837946 4.776860 3.577384 2.202191 1.100426 2.119782 2.670310 3.835644 3.532732 3.852169 4.856197 5.417704 5.929467 5.494818 5.151717 6.069002 6.900899 3.663840 3.195684 6.799395 6.057364 4.684155 5.381401 2.548098 3.121078 0.000000 6.079018 4.808951 6.450741 7.583021 5.010500 7.821436 6.853220 5.774339 4.089335 2.579452 2.162063 1.107187 2.187478 3.509014 2.830192 4.155051 5.135006 5.120687 6.675368 6.712926 7.617025 8.541027 5.092807 4.322057 8.783986 8.109572 6.573199 7.527529 4.576096 4.661814 2.265553 0.000000 6.984082 5.658518 7.117691 8.442484 5.867760 8.767640 7.982398 6.758186 4.596207 3.216164 2.169366 1.110746 2.176791 2.849218 3.493516 4.638331 5.939679 5.107907 7.253435 7.155463 8.633573 9.287398 6.215598 5.010571 9.808442 8.884946 7.859768 8.708740 5.071702 4.806697 3.420065 1.780670 0.000000 8.212833 6.509655 7.430536 8.685031 6.207702 9.296662 8.565563 7.674714 5.918322 4.493715 3.512933 2.170027 1.110627 4.138262 2.158994 3.229248 4.521004 3.790768 7.283338 7.769768 8.591248 9.518415 6.228028 5.268116 10.245698 9.665093 8.143070 9.390671 6.648649 6.195439 4.499375 2.464582 2.461045 0.000000 7.939849 6.017246 6.586541 7.996405 5.603608 8.742586 8.264550 7.331406 5.332868 4.139937 2.895147 2.198967 1.105220 2.872566 2.176156 2.771041 4.279496 2.778174 6.337042 6.762330 8.056960 8.698128 5.884551 4.535950 9.750161 8.984355 7.987224 9.189552 6.187549 5.302525 4.572180 3.098626 2.482592 1.769874 0.000000 5.472855 3.822248 4.519990 5.991429 3.945541 6.435265 6.250770 5.065585 2.760728 2.732905 2.200172 3.535825 4.171899 1.101812 4.536769 4.866399 5.820541 4.939958 4.693975 4.082574 6.572810 6.548586 4.871204 3.197474 7.538493 6.234974 6.505816 7.121209 3.505324 2.018570 3.823501 4.348821 3.834048 5.203463 3.920265 0.000000 6.629029 4.639400 4.965729 6.491243 4.289768 7.222819 7.011559 6.011575 3.866783 3.253171 2.174217 2.880987 2.852000 1.107613 3.239743 3.431214 4.629857 3.289794 4.799524 4.848172 6.827169 7.065029 4.962773 3.247085 8.287579 7.254492 6.996842 7.977733 4.792621 3.438300 4.157315 3.875316 3.282348 3.892916 2.351801 1.784301 0.000000 6.712488 5.183553 6.112396 7.597128 5.319055 8.048069 7.678141 6.420420 3.974336 3.300962 2.170504 2.802725 3.433099 1.107772 4.360359 4.931488 6.210316 4.873769 6.183778 5.805089 8.056142 8.214852 6.067047 4.419901 9.150282 7.919164 7.813701 8.511422 4.575469 3.543586 4.188216 3.806410 2.628621 4.258004 2.998527 1.783640 1.778233 0.000000 6.585798 4.756693 5.494344 6.506692 4.204594 7.129633 6.381554 5.807231 4.747885 3.585606 3.297380 2.776947 2.210403 4.271304 1.102438 2.111000 2.668034 3.528928 5.400970 6.109922 6.232097 7.411120 3.901266 3.490164 7.971924 7.692930 5.782019 7.228022 5.590005 5.249969 3.398805 2.612220 3.803552 2.635202 3.119603 5.010604 4.009989 4.981833 0.000000 8.732932 6.584839 5.873031 6.660514 5.342776 7.828569 7.643964 7.623165 7.030830 6.346764 5.981675 5.791009 4.627421 6.275011 3.247707 2.182038 1.108441 2.829627 5.190974 6.687232 6.097335 7.215828 4.889423 4.741977 8.454957 8.549123 6.894574 8.622448 8.060300 7.212287 6.452991 5.969806 6.721025 5.000164 4.866891 6.800693 5.480456 7.075996 3.448386 0.000000 7.160344 5.162944 4.909733 5.620126 4.063914 6.555844 6.130083 6.089444 5.721832 5.053907 4.996815 4.916344 4.146298 5.634534 2.633692 2.186860 1.104046 3.515478 4.526737 5.800070 5.045651 6.383014 3.431172 3.618322 7.204974 7.322488 5.331589 7.051274 6.670141 6.114094 4.985922 4.864911 5.971189 4.625744 4.707098 6.106176 5.106748 6.539315 2.314494 1.790591 0.000000 7.397341 5.172687 4.140258 4.994332 3.806770 6.235862 6.226797 6.228022 5.743683 5.371627 5.187282 5.454096 4.625911 5.353046 3.248236 2.181849 1.109387 2.834399 3.416315 4.946501 4.554729 5.517182 3.500502 3.279091 6.913049 6.891136 5.609091 7.267686 6.801381 5.824665 5.650468 5.726593 6.453366 5.340232 4.805785 5.635063 4.623281 6.305212 3.448449 1.776080 1.792100 0.000000 8.431608 6.111458 5.220481 6.504859 4.981922 7.747871 7.836998 7.424808 6.097210 5.585831 4.823216 5.029785 3.973870 4.337486 3.301237 2.175203 2.799358 1.108447 4.430681 5.555159 6.445393 6.871651 5.206921 4.044362 8.602808 8.097127 7.487221 8.922186 7.191697 5.808195 6.198393 5.749898 5.715303 4.739825 3.520482 4.742660 3.281032 5.001367 4.184579 3.142785 3.820056 2.622678 0.000000 9.600508 7.327825 6.694739 7.882758 6.234222 9.092964 9.006067 8.614122 7.286661 6.481189 5.609990 5.322270 3.905162 5.377162 3.260005 2.172115 2.844173 1.108449 5.937483 7.156844 7.648445 8.331340 6.233330 5.292093 9.905255 9.555695 8.500200 10.055846 8.352004 7.164516 6.889997 5.925730 5.935026 4.278196 3.526894 6.034868 4.356102 5.875074 4.152511 2.667198 3.847325 3.226456 1.775149 0.000000 8.768394 6.567037 6.323790 7.711861 5.731198 8.766101 8.601607 7.931251 6.201052 5.336113 4.255683 4.031475 2.776458 3.811277 2.735439 2.201111 3.525130 1.102305 5.745938 6.566297 7.699557 8.221807 5.985013 4.658422 9.705240 9.062967 8.267254 9.635730 7.217337 5.979162 5.894916 4.858910 4.486427 3.369432 2.049081 4.561989 2.794575 4.163996 3.826270 3.858110 4.370382 3.838835 1.789813 1.783551 0.000000 0.5586154 0.2292652 0.1843643 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= 227 228 229 229 229 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 13203 NPrTT= 65439 LenC2= 11936 LenP2D= 37708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.68D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 232 232 232 232 232 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -754.313069266873 -754.378010842394 -0.064941575521 -754.654718052475 -0.276707210082 -753.275985652986 1.378732399490 -754.642458926544 -1.366473273558 -754.803465482873 -0.161006556329 -754.804627868643 -0.001162385770 -754.805282026554 -0.000654157911 -754.805413885937 -0.000131859383 -754.805417818839 -0.000003932902 -754.805689301762 -0.000271482923 -754.805689905002 -0.000000603240 -754.805689858111 0.000000046891 -754.805690244682 -0.000000386571 -754.805690273894 -0.000000029211 -754.805690276610 -0.000000002716 -754.805690276828 -0.000000000218 -754.805690276870 -0.000000000042 -754.805690276872 -0.000000000002 -754.805690277 19 7.518454246312e+02 -4.544923312658e+03 1.643188051532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675796. IVT= 185716 IEndB= 185716 NGot= 939524096 MDV= 561337121 LenX= 561337121 LenY= 561281924 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.80302307e-01 6.81416483e-01 -1.60407056e+00 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 8 7 6 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 1 1 1 -0.007407053 -0.039017449 0.038690744 0.011670355 0.000298650 0.004404336 0.002040927 0.007702217 -0.006854903 0.006355952 -0.003173431 -0.004105385 0.000680305 -0.000858134 0.002087937 0.005172825 0.009173479 -0.005725438 0.001410272 -0.000740436 0.008274003 -0.001153687 0.030373366 -0.033076151 -0.000692481 -0.006281429 0.012315234 -0.011198051 -0.001021570 0.009870898 -0.000962586 -0.005823377 -0.013763304 0.008433552 -0.007403995 0.008089878 -0.003576096 0.005776895 0.003035264 -0.008106457 0.004700097 -0.005096373 -0.001408820 -0.003190956 0.009044733 0.000254883 -0.000315014 -0.014444556 -0.005197112 -0.005581797 0.008843532 0.008139514 0.002404738 -0.004932263 -0.001481445 0.001467006 -0.008140006 -0.000112307 -0.007122351 0.000144575 -0.002938022 0.007320441 0.000456887 0.006174773 0.000611707 -0.004772290 -0.001099014 0.009184976 -0.001386667 -0.005702971 -0.002845702 0.000079445 0.006147077 0.002866628 0.002299486 0.001873824 -0.006287854 0.002159232 -0.001988039 0.008526753 -0.004974184 -0.002112281 -0.002161422 0.004793163 0.005599796 -0.003023894 0.005504482 -0.003901777 -0.001130628 -0.007418608 0.004540805 0.001950426 0.006408653 0.000621906 0.001338603 0.006670430 -0.005106582 -0.004121346 -0.004041163 -0.008790460 -0.001201530 0.002459648 0.001648400 0.002797409 -0.007573473 0.007841070 -0.001481069 -0.001998965 -0.007628194 0.000799744 -0.004257162 -0.001629817 -0.007934372 -0.003186874 0.000255794 -0.002296989 0.008904540 0.000011968 0.008591026 -0.002281377 0.000241891 -0.000366958 0.006689424 0.007870471 0.002074298 -0.003222261 0.005244330 0.005875527 -0.002931131 -0.005397949 0.005175585 -0.005074356 -0.004639491 -0.005627866 -0.001969634 0.039017449 0.008150840 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -754.824733551003 -754.824748655047 -0.000015104044 -754.824748472246 0.000000182800 -754.824748704522 -0.000000232275 -754.824748718464 -0.000000013942 -754.824748722456 -0.000000003992 -754.824748723019 -0.000000000563 -754.824748722989 0.000000000030 -754.824748723 8 7.507515561345e+02 -4.468272448474e+03 1.605433706207e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675796. IVT= 185716 IEndB= 185716 NGot= 939524096 MDV= 561337121 LenX= 561337121 LenY= 561281924 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= 27495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 -18.712420 -14.017919 -9.979669 -9.929358 -9.920967 -9.908748 -9.908465 -9.898919 -9.898610 -9.897565 -9.897319 -9.897013 -9.895887 -9.891681 -9.891170 -9.890891 -9.890582 -9.890035 -0.925650 -0.840242 -0.747935 -0.733646 -0.725472 -0.687377 -0.684135 -0.655748 -0.625196 -0.621356 -0.614054 -0.587659 -0.574114 -0.539544 -0.513214 -0.477178 -0.463932 -0.461940 -0.450333 -0.426966 -0.423174 -0.407404 -0.402155 -0.391992 -0.387705 -0.382962 -0.379158 -0.378068 -0.374195 -0.355668 -0.352249 -0.348219 -0.343201 -0.340216 -0.334462 -0.327812 -0.324691 -0.318641 -0.311516 -0.308384 -0.305726 -0.304148 -0.287729 -0.286013 -0.281514 -0.279784 -0.275434 -0.211185 -0.201466 -0.189121 -0.180970 -0.018004 -0.008366 -0.004441 0.059644 0.072058 0.079833 0.086371 0.094557 0.098648 0.101146 0.110378 0.112342 0.119312 0.120832 0.123780 0.125633 0.130600 0.134242 0.134412 0.142980 0.149103 0.154648 0.159173 0.162094 0.163425 0.165821 0.173762 0.176165 0.179544 0.185501 0.187697 0.197650 0.198260 0.200504 0.203900 0.207694 0.215251 0.218255 0.221569 0.226807 0.230392 0.239156 0.247118 0.254382 0.261246 0.267661 0.272027 0.273192 0.283403 0.283770 0.290311 0.299433 0.309561 0.314500 0.315232 0.321864 0.333775 0.341474 0.352968 0.361400 0.364110 0.371279 0.375076 0.376014 0.379272 0.384576 0.393326 0.396536 0.403505 0.410921 0.421383 0.430701 0.437183 0.448968 0.457384 0.466776 0.473722 0.484030 0.485305 0.496123 0.500949 0.506525 0.510058 0.518087 0.525430 0.537794 0.548957 0.567548 0.590613 0.592270 0.611176 0.649519 0.652805 0.678243 0.703186 0.705023 0.725686 0.726449 0.758850 0.772432 0.834745 0.849528 0.851132 0.868561 0.877588 0.906637 0.914988 0.922817 0.943785 0.952659 0.955865 0.975308 0.984374 1.009318 1.018895 1.028179 1.040939 1.051831 1.058723 1.069523 1.074012 1.097016 1.107393 1.109270 1.115677 1.124268 1.130163 1.142562 1.145527 1.151387 1.173572 1.188183 1.196048 1.227083 1.237817 1.260161 1.298909 1.319312 1.330781 1.352143 1.356965 1.394122 1.403437 1.418091 1.491387 1.514472 1.702112 22.380853 22.420023 22.437388 22.515287 22.579065 22.595767 22.606314 22.619750 22.639439 22.645557 22.649615 22.667172 22.680851 22.687446 22.740841 22.766369 31.517026 41.578943 29.117814 22.046431 15.957805 15.958122 15.957304 15.957268 15.958136 15.957895 15.957770 15.958840 15.957434 15.958366 15.956020 15.956281 15.956221 15.955714 15.955472 15.956512 2.397252 2.062217 1.402760 1.385659 1.446322 1.529455 1.444135 1.469170 1.348370 1.436221 1.452379 1.555981 1.503435 1.471944 1.298530 1.405400 1.234105 1.238918 1.096583 1.199922 1.049497 1.036697 1.100147 1.128013 0.954620 1.134176 1.110113 1.049001 1.093518 1.268730 1.356514 1.152472 1.083375 1.020545 1.242424 1.406895 1.250784 1.215226 1.317565 1.348356 1.547677 1.360941 1.139637 1.283328 1.307205 1.328724 1.496027 1.328773 1.176787 1.968601 2.261250 1.661155 1.457447 1.905307 1.013264 1.036475 1.050009 1.009881 1.127861 1.055856 1.145232 1.117621 1.104123 1.139604 1.049886 1.105738 1.088969 1.082155 1.072134 1.081123 1.124824 1.073156 1.082267 1.254932 1.336773 1.341474 1.258923 1.207475 1.210853 1.216151 1.209536 1.249037 1.471268 1.293278 1.194777 1.334145 1.337237 1.292189 1.356364 1.458025 1.316922 1.285781 1.289238 1.334017 1.419565 1.289317 1.568256 1.411594 1.399857 1.567330 1.237784 1.301760 1.310505 1.320577 1.618329 1.651351 1.255990 1.928100 1.663044 1.356121 1.937935 2.014609 1.961329 1.877324 2.337427 1.807544 1.857575 2.063760 2.217130 1.784694 1.800985 1.674836 1.872075 1.727190 2.360876 2.423843 1.972163 2.033067 1.823078 2.137277 2.269111 2.409936 2.171804 2.372498 2.405818 1.935682 1.997646 1.939652 2.005802 2.427731 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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 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13251 0.85922 0.97013 0.86165 1.23501 1.06596 1.07786 0.43706 0.26401 0.38529 1.15924 0.83105 0.82454 0.68517 1.00940 0.95061 1.10584 0.16488 0.07688 0.30705 1.17431 0.81423 0.72582 0.61607 0.86703 0.91366 0.87411 0.07862 0.16843 0.14238 1.17432 0.81426 0.72522 0.61578 0.86951 0.88091 0.89901 0.10114 0.15691 0.16157 1.17431 0.81420 0.73171 0.64040 0.93634 0.80521 0.89532 0.13722 0.07527 0.14617 1.17431 0.81428 0.72413 0.62834 0.88646 0.90208 0.86168 0.15476 0.15433 0.08985 1.17426 0.81415 0.72503 0.65614 0.89026 0.89776 0.89157 0.17291 0.11891 0.13891 1.17457 0.81411 0.79092 0.25479 0.83334 0.87833 0.76257 0.10465 0.05211 0.15019 1.17428 0.81415 0.72971 0.67963 0.85348 0.85630 0.94246 0.08989 0.13499 0.19741 1.17443 0.81404 0.74892 0.51803 0.89075 0.78579 0.91508 0.01818 0.26703 0.19338 1.17448 0.81403 0.75672 0.37687 0.90937 0.75271 0.87883 -0.09239 0.17923 -0.22402 1.17430 0.81418 0.72351 0.68131 0.88338 0.87289 0.90349 0.15304 0.15244 0.19989 1.17428 0.81420 0.72351 0.65267 0.89042 0.85277 0.92145 0.15878 0.08753 0.19256 1.17419 0.81427 0.72077 0.74712 0.92929 0.92051 0.88102 0.25986 0.22878 0.17005 1.17445 0.81407 0.75106 0.49818 0.81844 0.86423 0.89959 0.19749 0.08624 0.16084 1.17448 0.81413 0.75594 0.37226 0.80437 0.86568 0.87238 0.08136 0.00700 -0.11612 1.17423 0.81431 0.72545 0.72517 0.89896 0.89781 0.92107 0.19069 0.19260 0.24170 1.17421 0.81430 0.72351 0.72784 0.91450 0.92556 0.88359 0.20916 0.24895 0.17196 0.51320 0.29235 0.51169 0.27714 0.51336 0.29578 0.51469 0.27608 0.51348 0.28350 0.51310 0.24619 0.51451 0.27658 0.51209 0.27418 0.51008 0.29185 0.51004 0.24718 0.50176 0.22603 0.51614 0.27429 0.51517 0.24969 0.51461 0.26946 0.51127 0.28208 0.51030 0.27782 0.51647 0.27712 0.51318 0.26165 0.50898 0.25147 0.50794 0.26469 0.51552 0.27857 0.50765 0.27411 0.51138 0.26256 0.50803 0.28271 0.50806 0.27648 0.50710 0.26789 0.51288 0.26356 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 45 O N C 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 H H H -0.288688 -0.114644 -0.374632 -0.398625 -0.356150 -0.390211 -0.479894 0.184421 -0.472292 -0.325637 0.474159 -0.558437 -0.468175 -0.845867 -0.264584 0.368528 -0.781990 -0.793600 0.194449 0.211163 0.190861 0.209232 0.203025 0.240711 0.208909 0.213731 0.198063 0.242775 0.272210 0.209570 0.235141 0.215926 0.206654 0.211881 0.206407 0.225174 0.239553 0.227371 0.205907 0.218238 0.226064 0.209260 0.215456 0.225017 0.223569 0.00000 -8.95056321e-01 1.47916922e+00 -1.08956439e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2750 3.7597 -2.7694 5.1943 -112.3831 -119.7087 -112.3548 13.9822 -5.0110 7.1114 2.4324 -4.8932 2.4608 13.9822 -5.0110 7.1114 -29.3654 47.4999 19.4263 -40.8865 36.5145 -16.2595 -19.0294 17.1979 -19.0450 26.7747 -5378.2264 -2142.8754 -893.8188 421.3021 -321.2284 297.5257 283.6579 -326.2193 256.9688 -1355.7093 -1067.3050 -520.9651 139.6903 -140.5309 120.7642 0 -754.8247487 7.126E-9 1.058E-5 1.8084548,-3.6379778,1.8295229,10.3954221,-3.7255711,5.2871763 C01 [X(C16H27N1O1)] -0.8950563 1.4791692 -1.0895644 @ 0.000016708 -0.000023918 0.000006184 0.000008292 -0.000008753 -0.000030542 -0.000002510 0.000003379 0.000007415 0.000003229 0.000008624 -0.000001506 0.000000532 0.000005735 0.000020535 0.000020596 0.000011719 -0.000020764 -0.000009081 -0.000006316 0.000011399 -0.000005854 0.000034273 -0.000021289 -0.000026114 -0.000000196 0.000017374 0.000010454 0.000006205 -0.000021374 0.000006870 -0.000015552 0.000009088 -0.000007322 0.000000862 -0.000001514 0.000020283 -0.000006904 -0.000000291 0.000010332 0.000012890 0.000008391 -0.000007024 0.000015165 -0.000021725 0.000005800 -0.000028567 0.000026470 0.000021565 0.000004482 -0.000004937 -0.000020297 0.000004012 0.000006860 -0.000001357 0.000008369 0.000000027 -0.000001876 0.000005316 -0.000000495 -0.000004682 0.000000669 0.000005977 -0.000005933 0.000009196 -0.000002517 -0.000000793 -0.000005241 -0.000002115 -0.000001731 0.000001480 -0.000007175 -0.000003215 0.000004218 -0.000001699 -0.000003951 0.000004329 -0.000002476 0.000001841 0.000000197 -0.000003967 0.000001141 -0.000006176 -0.000007425 0.000005012 -0.000005971 -0.000010437 0.000007888 0.000004792 -0.000012213 0.000004793 0.000001314 -0.000001360 0.000000030 -0.000009797 -0.000000146 0.000007849 -0.000010542 -0.000007906 -0.000001473 -0.000003267 0.000006563 -0.000007830 -0.000007810 0.000002450 -0.000000698 0.000000725 -0.000006439 -0.000004484 0.000001297 -0.000006742 -0.000003653 0.000001139 -0.000011218 -0.000000301 -0.000009311 0.000006256 -0.000009319 0.000000527 0.000023507 -0.000005675 -0.000001602 0.000010854 -0.000019053 -0.000002276 0.000010391 0.000005358 0.000004621 0.000012422 -0.000002850 0.000000446 0.000009160 -0.000001498 -0.000003783 0.000006950 222.1772999999999 AuxInfo=1/0/N:17,18,14,4,6,3,13,15,12,7,10,5,9,16,11,8,2,1/E:(1,2)/CRV:8.3,11.3,14.3,15.3,16.3,18.1/rA:45O1NCCCCCC3CC3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s6;s1s2s7;s2;s9;s10;s11;s12;s11;s13;s15;s16;s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s12;s12;s13;s13;s14;s14;s14;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000164048 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H27NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:17,18,14,4,6,3,13,15,12,7,10,5,9,16,11,8,2,1/E:(1,2)/CRV:8.3,11.3,14.3,15.3,16.3,18.1/rA:45O1NCCCCCC3CC3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s6;s1s2s7;s2;s9;s10;s11;s12;s11;s13;s15;s16;s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s12;s12;s13;s13;s14;s14;s14;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9703.inp" -scrdir="/scratch/" chk=000164048-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000164048 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 16 14 12 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 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 2 0 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 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 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| 0.000385 0.000089 0.097254 0.025770 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.160348e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1357.2623909690 234 540 234 69 69 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 45 45 45 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 0 222.1772999999999 AuxInfo=1/0/N:17,18,14,4,6,3,13,15,12,7,10,5,9,16,11,8,2,1/E:(1,2)/CRV:8.3,11.3,14.3,15.3,16.3,18.1/rA:45O1NCCCCCC3CC3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s6;s1s2s7;s2;s9;s10;s11;s12;s11;s13;s15;s16;s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s12;s12;s13;s13;s14;s14;s14;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332040 0.000000 4.391443 2.544115 0.000000 4.513199 3.301561 1.546481 0.000000 3.697892 1.481070 1.548874 2.592152 0.000000 3.505178 3.164464 2.610924 1.547059 3.149402 0.000000 2.445322 2.497062 3.177195 2.610588 2.909607 1.555901 0.000000 1.275162 1.390836 3.226691 3.363085 2.528817 2.587795 1.533232 0.000000 2.793660 1.491332 3.580010 4.620119 2.544303 4.515622 3.875618 2.481157 0.000000 3.881511 2.487025 4.417651 5.562427 3.083840 5.645108 4.833707 3.553083 1.513351 0.000000 5.204829 3.600807 5.004997 6.340817 3.806524 6.671515 6.022090 4.814036 2.587564 1.365355 0.000000 6.331294 4.823471 6.206349 7.490750 4.904026 7.866595 7.082340 5.959850 3.959234 2.504522 1.525318 0.000000 7.396701 5.571815 6.402291 7.711263 5.231208 8.352776 7.713460 6.805247 4.979181 3.638405 2.590456 1.563150 0.000000 5.951543 4.215000 5.041225 6.526645 4.231491 7.030319 6.691227 5.514990 3.159688 2.555166 1.519086 2.573125 3.138433 0.000000 7.073104 5.072096 5.549972 6.734095 4.418964 7.500047 6.923613 6.275435 4.895142 3.743133 3.084676 2.560185 1.515576 3.712337 0.000000 7.621571 5.428040 5.255425 6.423132 4.441981 7.431920 7.110138 6.664284 5.464063 4.587789 3.959089 3.753985 2.594782 4.197856 1.364762 0.000000 7.658697 5.492642 4.927580 5.810074 4.282840 6.913485 6.677291 6.564111 5.924271 5.277339 4.989055 4.949599 3.967748 5.340275 2.510368 1.521711 0.000000 8.595860 6.325134 5.819449 7.100316 5.300179 8.244621 8.134079 7.644335 6.213929 5.443743 4.572514 4.448313 3.175039 4.304425 2.556933 1.519603 2.557362 0.000000 5.455910 3.443105 1.108854 2.170542 2.168518 3.541848 4.172115 4.274414 4.315906 4.914954 5.243683 6.329379 6.261153 5.115777 5.310947 4.758392 4.344358 5.145846 0.000000 4.322513 2.680577 1.108147 2.194287 2.176623 2.908665 3.593594 3.357767 3.391425 4.456767 5.004061 6.360702 6.694352 4.810795 6.055715 5.824029 5.722226 6.214935 1.779948 0.000000 5.041883 3.765873 2.170668 1.110827 2.847416 2.172172 2.862066 3.830475 5.164109 5.879867 6.632366 7.612514 7.690538 6.956681 6.552325 6.177655 5.337763 6.969764 2.469373 3.096066 0.000000 5.378236 4.259261 2.177789 1.108083 3.534171 2.175737 3.547363 4.315645 5.467835 6.477658 7.166890 8.363490 8.515979 7.168296 7.541017 7.090803 6.446280 7.594450 2.478062 2.515941 1.776150 0.000000 4.037004 2.134200 2.182960 2.719574 1.109244 3.269178 2.810470 2.823124 3.325821 3.583024 4.333324 5.169077 5.362461 4.984122 4.329773 4.340281 3.883984 5.413725 2.613368 3.083449 2.535589 3.750072 0.000000 4.412198 2.083718 2.191540 3.514683 1.104093 4.223673 3.978968 3.383165 2.517812 2.631333 2.994706 4.049467 4.246367 3.315483 3.502426 3.525019 3.652055 4.304046 2.383464 2.628682 3.721295 4.332672 1.768941 0.000000 4.267196 4.214995 3.537672 2.165894 4.147729 1.107515 2.172235 3.486008 5.588147 6.687355 7.735917 8.884366 9.330346 8.125405 8.398314 8.278310 7.613514 9.116063 4.328708 3.887774 2.472143 2.463019 4.087810 5.228386 0.000000 3.354790 3.304706 2.904522 2.192192 3.562128 1.108048 2.184546 2.706376 4.416739 5.738278 6.755276 8.073876 8.676410 6.968444 7.975647 7.946940 7.592013 8.645154 3.891248 2.765461 3.095485 2.512078 3.970777 4.550165 1.773938 0.000000 3.198730 2.786984 3.298295 2.739740 2.818206 2.189464 1.108925 2.189102 4.222725 4.878012 5.999536 6.881318 7.358611 6.788929 6.418818 6.573171 5.986407 7.707860 4.111373 4.000596 2.554642 3.765443 2.299435 3.833720 2.622472 3.089706 0.000000 2.480830 3.363560 4.243366 3.526014 3.980620 2.191174 1.102525 2.109915 4.590383 5.560031 6.829260 7.852084 8.586238 7.573615 7.845136 8.114047 7.672393 9.186404 5.247595 4.568250 3.738797 4.333635 3.837255 5.025391 2.384428 2.620740 1.783993 0.000000 2.224232 2.076935 4.370729 5.192017 3.428846 4.764273 3.984458 2.456440 1.105771 2.169688 3.318979 4.581514 5.790230 3.945581 5.824681 6.498513 6.954152 7.279747 5.228253 4.091384 5.791303 6.029731 4.117512 3.580295 5.774067 4.530935 4.497013 4.459953 0.000000 3.508506 2.127801 3.462822 4.674600 2.821448 4.743608 4.449013 3.167250 1.106510 2.179457 2.762218 4.275438 5.177321 2.750981 5.176273 5.574383 6.125469 6.065109 4.090884 2.985986 5.363571 5.350231 3.814885 2.639260 5.845500 4.475759 4.891495 5.224899 1.789373 0.000000 3.814640 2.799484 4.947763 5.894554 3.470239 5.837946 4.776860 3.577384 2.202190 1.100426 2.119782 2.670310 3.835645 3.532732 3.852169 4.856197 5.417705 5.929468 5.494819 5.151717 6.069002 6.900899 3.663840 3.195683 6.799395 6.057364 4.684154 5.381401 2.548098 3.121079 0.000000 6.079018 4.808951 6.450741 7.583021 5.010499 7.821436 6.853221 5.774339 4.089334 2.579451 2.162064 1.107187 2.187478 3.509014 2.830191 4.155051 5.135006 5.120687 6.675368 6.712926 7.617026 8.541027 5.092807 4.322057 8.783987 8.109572 6.573198 7.527529 4.576096 4.661815 2.265554 0.000000 6.984083 5.658519 7.117692 8.442485 5.867760 8.767641 7.982398 6.758187 4.596208 3.216165 2.169367 1.110746 2.176791 2.849219 3.493516 4.638331 5.939680 5.107908 7.253435 7.155463 8.633574 9.287398 6.215599 5.010571 9.808443 8.884945 7.859768 8.708741 5.071702 4.806697 3.420066 1.780671 0.000000 8.212833 6.509654 7.430537 8.685032 6.207702 9.296662 8.565563 7.674714 5.918322 4.493714 3.512933 2.170027 1.110627 4.138261 2.158994 3.229249 4.521005 3.790769 7.283338 7.769768 8.591249 9.518415 6.228028 5.268116 10.245698 9.665092 8.143069 9.390671 6.648649 6.195439 4.499375 2.464582 2.461044 0.000000 7.939849 6.017246 6.586541 7.996405 5.603607 8.742586 8.264551 7.331406 5.332868 4.139937 2.895148 2.198967 1.105219 2.872567 2.176156 2.771042 4.279496 2.778175 6.337042 6.762330 8.056960 8.698128 5.884552 4.535950 9.750161 8.984355 7.987223 9.189553 6.187549 5.302525 4.572180 3.098625 2.482592 1.769873 0.000000 5.472856 3.822248 4.519991 5.991430 3.945541 6.435265 6.250770 5.065586 2.760729 2.732905 2.200172 3.535825 4.171899 1.101812 4.536769 4.866399 5.820541 4.939958 4.693976 4.082575 6.572811 6.548586 4.871205 3.197474 7.538493 6.234974 6.505816 7.121209 3.505325 2.018570 3.823501 4.348821 3.834049 5.203463 3.920265 0.000000 6.629029 4.639400 4.965729 6.491244 4.289768 7.222819 7.011559 6.011575 3.866783 3.253171 2.174217 2.880987 2.852000 1.107613 3.239743 3.431215 4.629857 3.289794 4.799524 4.848172 6.827170 7.065028 4.962773 3.247085 8.287579 7.254492 6.996841 7.977734 4.792621 3.438300 4.157314 3.875316 3.282348 3.892916 2.351801 1.784301 0.000000 6.712487 5.183553 6.112396 7.597128 5.319054 8.048069 7.678141 6.420420 3.974336 3.300962 2.170503 2.802725 3.433099 1.107772 4.360359 4.931489 6.210317 4.873770 6.183778 5.805088 8.056142 8.214852 6.067047 4.419900 9.150282 7.919163 7.813700 8.511421 4.575468 3.543585 4.188216 3.806410 2.628621 4.258004 2.998527 1.783639 1.778233 0.000000 6.585798 4.756693 5.494345 6.506693 4.204594 7.129633 6.381555 5.807232 4.747885 3.585607 3.297380 2.776946 2.210403 4.271304 1.102438 2.111000 2.668034 3.528928 5.400970 6.109922 6.232098 7.411121 3.901266 3.490165 7.971925 7.692930 5.782019 7.228023 5.590005 5.249970 3.398806 2.612220 3.803552 2.635202 3.119602 5.010604 4.009989 4.981833 0.000000 8.732932 6.584839 5.873032 6.660513 5.342776 7.828569 7.643964 7.623165 7.030830 6.346765 5.981675 5.791009 4.627422 6.275011 3.247708 2.182038 1.108441 2.829627 5.190974 6.687232 6.097335 7.215827 4.889423 4.741977 8.454957 8.549123 6.894573 8.622448 8.060301 7.212287 6.452992 5.969806 6.721025 5.000165 4.866891 6.800693 5.480456 7.075997 3.448386 0.000000 7.160344 5.162944 4.909733 5.620126 4.063913 6.555844 6.130083 6.089445 5.721832 5.053907 4.996815 4.916344 4.146299 5.634535 2.633693 2.186860 1.104046 3.515478 4.526737 5.800071 5.045651 6.383013 3.431171 3.618322 7.204974 7.322488 5.331588 7.051274 6.670141 6.114095 4.985923 4.864911 5.971190 4.625745 4.707098 6.106176 5.106748 6.539316 2.314494 1.790592 0.000000 7.397341 5.172687 4.140258 4.994331 3.806770 6.235862 6.226797 6.228022 5.743682 5.371627 5.187282 5.454096 4.625911 5.353046 3.248237 2.181848 1.109387 2.834399 3.416315 4.946501 4.554729 5.517181 3.500502 3.279090 6.913049 6.891135 5.609090 7.267686 6.801381 5.824665 5.650468 5.726593 6.453366 5.340232 4.805785 5.635063 4.623280 6.305212 3.448449 1.776080 1.792100 0.000000 8.431608 6.111458 5.220481 6.504859 4.981921 7.747871 7.836998 7.424809 6.097210 5.585831 4.823216 5.029785 3.973870 4.337486 3.301237 2.175203 2.799358 1.108446 4.430681 5.555159 6.445393 6.871650 5.206921 4.044362 8.602808 8.097126 7.487220 8.922186 7.191697 5.808196 6.198393 5.749898 5.715303 4.739825 3.520483 4.742660 3.281032 5.001368 4.184579 3.142785 3.820056 2.622678 0.000000 9.600508 7.327825 6.694739 7.882757 6.234221 9.092964 9.006066 8.614122 7.286660 6.481189 5.609989 5.322269 3.905162 5.377162 3.260004 2.172114 2.844172 1.108448 5.937482 7.156843 7.648445 8.331340 6.233330 5.292092 9.905255 9.555695 8.500200 10.055845 8.352004 7.164516 6.889997 5.925729 5.935025 4.278196 3.526894 6.034868 4.356102 5.875074 4.152510 2.667198 3.847325 3.226456 1.775149 0.000000 8.768394 6.567038 6.323791 7.711861 5.731198 8.766101 8.601608 7.931251 6.201052 5.336113 4.255683 4.031475 2.776459 3.811277 2.735439 2.201111 3.525130 1.102305 5.745938 6.566298 7.699557 8.221807 5.985013 4.658422 9.705241 9.062967 8.267254 9.635731 7.217338 5.979163 5.894916 4.858910 4.486427 3.369433 2.049081 4.561988 2.794575 4.163996 3.826270 3.858111 4.370383 3.838835 1.789813 1.783551 0.000000 C16H27NO 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 0 222.1772999999999 AuxInfo=1/0/N:17,18,14,4,6,3,13,15,12,7,10,5,9,16,11,8,2,1/E:(1,2)/CRV:8.3,11.3,14.3,15.3,16.3,18.1/rA:45O1NCCCCCC3CC3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s6;s1s2s7;s2;s9;s10;s11;s12;s11;s13;s15;s16;s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s12;s12;s13;s13;s14;s14;s14;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5586153 0.2292652 0.1843643 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= 13203 NPrTT= 65439 LenC2= 11936 LenP2D= 37708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.68D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 232 232 232 232 232 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -754.365757860348 -754.377709086324 -0.011951225977 -754.631458747836 -0.253749661512 -753.705639620734 0.925819127102 -754.739934477879 -1.034294857145 -754.819471742487 -0.079537264608 -754.824054084542 -0.004582342055 -754.824525443604 -0.000471359062 -754.824685166212 -0.000159722608 -754.824691663330 -0.000006497119 -754.824737236805 -0.000045573474 -754.824737209195 0.000000027610 -754.824737687417 -0.000000478222 -754.824737882899 -0.000000195481 -754.824737947169 -0.000000064270 -754.824737949464 -0.000000002296 -754.824737949546 -0.000000000082 -754.824737949570 -0.000000000024 -754.824737949583 -0.000000000013 -754.824737950 19 7.507515611277e+02 -4.468272189064e+03 1.605433499018e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676660. IVT= 186580 IEndB= 186580 NGot= 2818572288 MDV= 2440384449 LenX= 2440384449 LenY= 2440329252 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= 27495 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 2818571600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384503078. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 2.59D+02 8.00D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 7.49D+01 2.64D+00. 135 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 9.62D-02 3.14D-02. 135 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 3.45D-05 3.69D-04. 57 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 2.44D-09 3.30D-06. 3 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 9.72D-14 2.86D-08. 1 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 1.53D-16 1.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 601 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.525 -2.902 187.740 15.215 8.749 147.154 331.609 14.963 319.027 37.606 27.850 257.869 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3041.900S Mon Sep 4 21:02:27 2017 -18.71243 -14.01792 -9.97968 -9.92935 -9.92098 -9.90876 -9.90845 -9.89892 -9.89860 -9.89756 -9.89732 -9.89701 -9.89589 -9.89168 -9.89116 -9.89090 -9.89060 -9.89003 -0.92566 -0.84025 -0.74793 -0.73364 -0.72547 -0.68738 -0.68413 -0.65575 -0.62519 -0.62136 -0.61405 -0.58766 -0.57412 -0.53954 -0.51322 -0.47718 -0.46393 -0.46195 -0.45034 -0.42697 -0.42317 -0.40740 -0.40216 -0.39199 -0.38770 -0.38296 -0.37916 -0.37807 -0.37419 -0.35567 -0.35225 -0.34821 -0.34319 -0.34021 -0.33446 -0.32781 -0.32469 -0.31864 -0.31151 -0.30839 -0.30573 -0.30415 -0.28773 -0.28601 -0.28151 -0.27979 -0.27544 -0.21119 -0.20146 -0.18913 -0.18098 -0.01802 -0.00836 -0.00445 0.05964 0.07206 0.07983 0.08638 0.09457 0.09865 0.10114 0.11039 0.11234 0.11931 0.12082 0.12379 0.12563 0.13060 0.13425 0.13440 0.14298 0.14912 0.15464 0.15918 0.16208 0.16342 0.16582 0.17376 0.17616 0.17953 0.18550 0.18770 0.19763 0.19826 0.20051 0.20390 0.20769 0.21525 0.21825 0.22157 0.22681 0.23040 0.23916 0.24711 0.25438 0.26124 0.26766 0.27203 0.27319 0.28339 0.28376 0.29032 0.29943 0.30957 0.31451 0.31522 0.32186 0.33379 0.34147 0.35297 0.36141 0.36412 0.37127 0.37508 0.37602 0.37926 0.38458 0.39333 0.39653 0.40351 0.41093 0.42137 0.43070 0.43717 0.44899 0.45739 0.46678 0.47370 0.48398 0.48531 0.49611 0.50095 0.50652 0.51007 0.51809 0.52547 0.53781 0.54892 0.56751 0.59059 0.59228 0.61118 0.64952 0.65281 0.67826 0.70318 0.70502 0.72569 0.72644 0.75881 0.77246 0.83475 0.84952 0.85109 0.86855 0.87757 0.90662 0.91499 0.92281 0.94376 0.95264 0.95586 0.97531 0.98438 1.00931 1.01889 1.02818 1.04094 1.05182 1.05872 1.06951 1.07402 1.09702 1.10739 1.10926 1.11567 1.12427 1.13016 1.14256 1.14553 1.15139 1.17357 1.18819 1.19605 1.22708 1.23782 1.26015 1.29890 1.31932 1.33079 1.35215 1.35696 1.39413 1.40344 1.41809 1.49136 1.51448 1.70210 22.38086 22.42002 22.43738 22.51529 22.57906 22.59577 22.60632 22.61974 22.63943 22.64556 22.64962 22.66717 22.68085 22.68745 22.74084 22.76636 31.51702 41.57893 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 45 O N C 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 H H H -0.288633 -0.114664 -0.374546 -0.398746 -0.355981 -0.389924 -0.480073 0.184329 -0.472417 -0.325421 0.473686 -0.558353 -0.467981 -0.845793 -0.264596 0.368565 -0.781963 -0.793575 0.194452 0.211119 0.190883 0.209229 0.202959 0.240704 0.208864 0.213661 0.198111 0.242790 0.272277 0.209614 0.235128 0.215928 0.206651 0.211837 0.206351 0.225183 0.239572 0.227382 0.205870 0.218217 0.226055 0.209242 0.215435 0.225003 0.223568 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 N C C C C C C C C C C C C C C C C -0.288633 -0.114664 0.031025 0.001366 0.087682 0.032601 -0.039172 0.184329 0.009473 -0.090292 0.473686 -0.135774 -0.049794 -0.153656 -0.058725 0.368565 -0.128448 -0.129569 0.00000 1.26298120e+00 1.52021916e+00 5.18317346e-01 2.12525421e+02 -2.90212790e+00 1.87740236e+02 1.52154358e+01 8.74932735e+00 1.47154452e+02 -11.4028 -7.7990 -0.0006 -0.0005 -0.0004 7.2747 14.0246 22.2077 26.0951 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2397 20.5873 25.5137 31.8569 41.9978 58.2089 90.0089 108.8955 116.1066 126.0473 152.9575 178.5041 189.7226 206.3486 229.5809 255.5064 273.3433 296.5254 316.1253 344.2298 359.4835 372.4732 400.8497 409.2281 411.6739 454.2418 477.8246 487.5565 504.6113 533.4366 551.4620 562.5108 669.0095 700.9623 749.2228 786.0672 802.9942 823.9758 829.3562 839.2272 856.1812 880.4720 902.1878 915.4303 933.8044 946.8965 961.1363 971.1228 989.8407 991.5778 999.4778 1012.5887 1034.4247 1043.4356 1051.2320 1077.2938 1079.8914 1094.6128 1113.1210 1118.8718 1132.9247 1159.9382 1177.5461 1182.4742 1195.4451 1215.6609 1225.3913 1232.5952 1252.0634 1266.9580 1282.4698 1304.8974 1310.8198 1326.5325 1328.7178 1339.4216 1343.0607 1349.3279 1360.0988 1363.0683 1369.6632 1386.6015 1391.4428 1397.6123 1412.9118 1450.2214 1452.9769 1454.6598 1457.4933 1459.6213 1462.7911 1465.7865 1465.9755 1469.7541 1470.1462 1472.9786 1477.6906 1480.1048 1488.1458 1581.8300 1683.8430 1694.9030 2952.7400 2953.5664 2958.1453 2961.6489 2966.7037 2969.3470 2970.8429 2972.6488 2979.8718 2983.6384 2988.2925 3019.8819 3022.6944 3022.7588 3028.8032 3032.6982 3036.4798 3042.3167 3045.3960 3047.5239 3057.0820 3067.2761 3077.3710 3081.4167 3088.0318 3089.5519 3094.1855 3.4645 3.6794 3.4017 3.2876 2.8484 3.2295 3.4730 1.1726 1.2054 2.5589 1.4362 2.3467 2.2826 2.1719 3.7122 2.8257 2.5583 2.1461 2.3305 2.5550 2.5298 2.6977 2.2790 2.4780 2.5355 2.3637 1.7883 2.4304 2.8118 2.6493 2.7655 2.5951 3.9526 3.0775 2.2046 2.5675 2.5163 1.5551 1.6950 1.5594 1.7121 2.3023 1.7692 1.9323 1.8585 1.3818 2.0694 2.1062 1.8825 1.4236 1.8068 2.2344 1.6691 1.6822 1.9935 1.8780 1.6674 2.0431 1.9000 2.1256 1.6948 1.6066 1.6826 1.5506 1.2468 1.7222 1.5196 2.0328 1.3477 1.3296 1.2466 1.3729 1.3267 1.3007 1.5142 1.3708 1.4043 1.4641 1.4405 1.4484 1.4190 1.2991 1.3026 1.2301 2.0983 1.0867 1.0569 1.0739 1.0922 1.1060 1.0786 1.0698 1.0821 1.0518 1.0907 1.0755 1.0693 1.0780 1.1417 7.1561 6.7494 6.5159 1.0397 1.0605 1.0620 1.0389 1.0457 1.0591 1.0676 1.0620 1.0632 1.0649 1.0594 1.0960 1.0966 1.0965 1.0964 1.1016 1.0965 1.1020 1.0933 1.1000 1.0956 1.0918 1.0962 1.0956 1.0903 1.0956 1.0952 0.0003 0.0009 0.0013 0.0020 0.0030 0.0064 0.0166 0.0082 0.0096 0.0240 0.0198 0.0441 0.0484 0.0545 0.1153 0.1087 0.1126 0.1112 0.1372 0.1784 0.1926 0.2205 0.2157 0.2445 0.2532 0.2874 0.2406 0.3404 0.4218 0.4442 0.4955 0.4838 1.0423 0.8909 0.7291 0.9347 0.9559 0.6220 0.6869 0.6471 0.7394 1.0516 0.8484 0.9541 0.9549 0.7299 1.1263 1.1703 1.0867 0.8247 1.0634 1.3498 1.0523 1.0791 1.2980 1.2841 1.1457 1.4423 1.3871 1.5678 1.2817 1.2736 1.3746 1.2774 1.0498 1.4996 1.3444 1.8196 1.2448 1.2574 1.2080 1.3773 1.3431 1.3486 1.5750 1.4490 1.4925 1.5706 1.5700 1.5856 1.5684 1.4717 1.4859 1.4157 2.4681 1.3466 1.3146 1.3389 1.3670 1.3883 1.3598 1.3543 1.3702 1.3387 1.3889 1.3748 1.3757 1.3914 1.4897 10.5498 11.2750 11.0284 5.3410 5.4507 5.4756 5.3689 5.4224 5.5019 5.5518 5.5290 5.5622 5.5853 5.5738 5.8888 5.9030 5.9027 5.9261 5.9695 5.9568 6.0098 5.9740 6.0192 6.0327 6.0520 6.1166 6.1292 6.1255 6.1614 6.1780 0.0765 1.4249 0.4772 1.1858 0.1876 1.2975 1.2122 0.8079 0.6366 0.8768 1.1444 0.4658 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