Gaussian 09 GINC-KIMIK2098 CBGUSER 000162172 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 252.18339999999984 0 1 AuxInfo=1/0/N:17,16,13,20,18,19,14,15,6,7,8,9,10,11,12,5,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,14.3,15.3,19.1/rA:44OO1NNCCCCCCC3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s4s7;s1s5;s3;s2s3;s12;s11;s11;s1;s13;s14;s15;s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17730.inp" -scrdir="/scratch/" chk=000162172.chk nprocshared=8 mem=21GB #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 000162172 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 10 16 12 5 11 12 8 9 31 6 7 10 8 21 22 9 23 24 25 26 27 28 29 30 14 15 13 17 32 33 18 34 19 35 36 37 38 39 40 41 20 42 20 43 44 1.4135 1.424 1.2336 1.4552 1.4563 1.4212 1.4621 1.4619 1.0196 1.5414 1.5426 1.5378 1.5295 1.0993 1.0957 1.5293 1.0964 1.0959 1.096 1.0958 1.0961 1.096 1.0956 1.0945 1.3653 1.3654 1.526 1.5213 1.0943 1.0942 1.3949 1.084 1.3949 1.0851 1.0942 1.0932 1.0943 1.0944 1.0951 1.0951 1.3948 1.0862 1.3948 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 11 8 8 9 3 3 3 6 6 7 5 5 5 8 8 21 5 5 5 9 9 23 4 4 4 6 6 25 4 4 4 7 7 27 1 1 1 5 5 29 3 3 14 2 2 3 12 12 12 17 17 32 11 11 18 11 11 19 1 1 1 36 36 37 13 13 13 39 39 40 14 14 20 15 15 20 18 18 19 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 16 11 12 12 9 31 31 6 7 10 7 10 10 8 21 22 21 22 22 9 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 5 29 30 29 30 30 14 15 15 3 13 13 17 32 33 32 33 33 18 34 34 19 35 35 36 37 38 37 38 38 39 40 41 40 41 41 20 42 42 20 43 43 19 44 44 111.8328 118.6478 122.6975 118.6547 111.632 109.3028 109.3147 108.9297 109.2239 108.0502 109.0016 110.9131 110.685 112.8985 109.576 111.5867 108.4661 108.0215 106.0146 112.8931 112.6622 111.7177 107.9359 103.9879 107.1102 111.4847 110.3315 108.566 110.9221 108.8209 106.5507 111.4438 108.545 110.3518 108.9441 110.9038 106.4884 108.2658 108.681 109.6232 110.9491 112.5706 106.686 117.7814 117.7728 124.4458 125.4382 119.2134 115.3213 112.8064 109.3696 109.5062 107.9933 107.7897 109.3092 117.7739 122.6818 119.5395 117.7753 122.2932 119.9314 110.4519 108.2584 110.4764 108.6507 110.2644 108.6757 110.3487 111.0503 111.069 108.1853 108.1489 107.9259 120.0029 119.9941 120.0027 119.9976 119.994 120.0084 120.0045 119.9972 119.9983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 16 16 16 10 10 10 11 11 11 12 12 12 5 5 12 12 5 5 11 11 9 9 9 31 31 31 8 8 8 31 31 31 3 3 3 7 7 7 10 10 10 3 3 3 6 6 6 10 10 10 3 3 3 6 6 6 7 7 7 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 3 3 15 15 3 3 14 14 2 2 2 3 3 3 12 12 12 32 32 32 33 33 33 11 11 34 34 11 11 35 35 14 14 42 42 15 15 43 43 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 10 10 10 16 16 16 5 5 5 5 5 5 11 11 11 11 12 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 29 30 36 37 38 6 7 10 6 7 10 14 15 14 15 2 13 2 13 6 25 26 6 25 26 7 27 28 7 27 28 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 1 29 30 1 29 30 1 29 30 4 25 26 4 25 26 4 25 26 4 27 28 4 27 28 4 27 28 18 34 18 34 19 35 19 35 17 32 33 17 32 33 39 40 41 39 40 41 39 40 41 20 42 20 42 20 43 20 43 19 44 19 44 18 44 18 44 -179.9985 -59.3983 56.8546 -61.2664 179.8887 60.9991 -120.0006 -1.0454 119.4249 59.993 178.9482 -60.5815 -90.0088 90.0023 89.9974 -89.9916 0.0052 -178.079 179.9988 1.9146 58.5582 -65.1598 178.4219 179.6166 55.8986 -60.5197 -58.5838 -178.5612 65.0963 -179.6353 60.3873 -55.9552 168.6599 47.6531 -69.45 49.5658 -71.441 171.4559 -72.5424 166.4508 49.3477 -168.5214 68.8926 -51.7375 -49.6108 -172.1969 67.1731 72.6351 -49.9509 -170.581 -61.1448 179.677 60.1993 179.5283 60.3501 -59.1275 58.407 -60.7712 179.7512 -54.887 68.4957 -174.6 66.7485 -169.8688 -52.9645 -178.7634 -55.3806 61.5236 54.9432 174.6847 -68.4232 -179.8669 -60.1255 56.7667 -66.3312 53.4102 170.3024 -179.9987 -0.8011 -0.0105 179.1871 179.993 0.0909 0.0048 -179.8973 2.4086 -117.7926 122.4464 -179.3797 60.4191 -59.3419 179.6906 59.7299 -60.3821 -59.3211 -179.2818 60.6062 58.6705 -61.2902 178.5978 0.0123 179.8197 -179.2114 0.596 -0.0009 -179.9688 179.9036 -0.0643 -0.009 179.9481 -179.8164 0.1407 0.0032 -179.9539 179.9711 0.0139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 253 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 71368 LenC2= 13105 LenP2D= 42106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 8.17D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00275 0.00472 0.00541 0.00598 0.00867 0.01024 0.01072 0.01258 0.01334 0.01373 0.01624 0.02123 0.02153 0.02157 0.02159 0.02170 0.02181 0.02236 0.02300 0.02336 0.02500 0.02649 0.03509 0.03753 0.04065 0.04357 0.04474 0.04735 0.05051 0.05222 0.05292 0.05409 0.05637 0.05653 0.05873 0.05921 0.05949 0.06744 0.06996 0.07089 0.08215 0.08368 0.08766 0.09072 0.09196 0.09272 0.09489 0.10098 0.10547 0.11335 0.12073 0.12438 0.12684 0.13772 0.14282 0.15435 0.15680 0.15936 0.15970 0.16000 0.16000 0.16000 0.16001 0.16002 0.16018 0.16072 0.16206 0.17213 0.20341 0.21801 0.21962 0.22004 0.22466 0.22967 0.24775 0.25021 0.25217 0.25411 0.27101 0.27630 0.28135 0.28271 0.29348 0.29775 0.30320 0.31129 0.33167 0.33730 0.33949 0.33981 0.34109 0.34123 0.34147 0.34168 0.34180 0.34205 0.34230 0.34261 0.34319 0.34323 0.34338 0.34398 0.34439 0.34461 0.35077 0.35264 0.35276 0.35361 0.35449 0.35535 0.35865 0.36851 0.40467 0.41645 0.42528 0.42580 0.43858 0.44171 0.46473 0.46618 0.48715 0.50960 0.51652 0.52203 0.86415 RFO step: Lambda=-9.31141042D-07. 1 2 3 0.00248366 0.00000414 0.00000000 0.00000248 0.00000010 0.00000010 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.78150 2.76079 2.40747 2.89117 2.74754 2.64818 2.79252 2.79237 1.94202 2.95326 2.94104 2.92746 2.91723 2.09089 2.08324 2.91870 2.08389 2.08755 2.11707 2.08996 2.08960 2.11627 2.09895 2.09081 2.67621 2.67553 2.90801 2.90863 2.09284 2.09167 2.67007 2.06982 2.67081 2.07108 2.09848 2.08262 2.10017 2.08901 2.08526 2.08409 2.67449 2.07118 2.67355 2.07077 2.07083 1.94666 2.09186 2.10196 2.08605 1.96500 1.97050 1.96946 1.89574 1.91819 1.89687 1.89050 1.93136 1.93092 1.97706 1.86975 1.91548 1.88661 1.92589 1.88588 1.95742 1.92405 1.90288 1.90484 1.88207 1.89100 1.91931 1.96805 1.89974 1.91205 1.89722 1.86556 1.92198 1.89896 1.97069 1.89312 1.91122 1.86556 1.89994 1.90703 1.92561 1.91701 1.91312 1.90114 2.09653 2.09390 2.09275 2.13310 2.10799 2.04209 1.95468 1.90374 1.90891 1.92251 1.93258 1.83761 2.09154 2.06505 2.12646 2.09629 2.08082 2.10606 1.94380 1.86068 1.94503 1.91117 1.89636 1.90626 1.92303 1.93849 1.93603 1.89649 1.90045 1.86787 2.10024 2.08872 2.09423 2.09551 2.09095 2.09671 2.09001 2.09704 2.09613 3.06980 -1.11987 0.96982 -1.04401 -3.12784 1.07677 -2.16154 -0.09614 2.01925 1.06795 3.13336 -1.03445 -1.35984 1.78591 1.69466 -1.44278 -0.03972 3.09582 -3.09371 0.04184 1.03009 -1.10947 3.10669 -2.99800 1.14563 -0.92139 -1.05587 -3.12861 1.08644 2.97168 0.89894 -1.16920 2.97650 0.89776 -1.14562 0.89367 -1.18508 3.05473 -1.22578 2.97867 0.93529 -2.97495 1.18190 -0.89185 -0.90631 -3.03264 1.17679 1.21341 -0.91292 -2.98668 -1.11474 3.08113 0.99293 3.08823 1.00091 -1.08729 0.99281 -1.09450 3.10049 -0.95660 1.21568 -3.03475 1.11242 -2.99849 -0.96574 -3.11196 -0.93968 1.09307 0.99690 3.07321 -1.17998 3.13418 -1.07270 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0.00093 0.00161 0.00167 0.00158 -0.00078 -0.00051 -0.00075 -0.00092 -0.00065 -0.00089 -0.00148 -0.00121 -0.00145 -0.00103 -0.00089 -0.00100 -0.00092 -0.00078 -0.00088 -0.00031 -0.00016 -0.00027 -0.00033 -0.00045 -0.00022 -0.00040 -0.00052 -0.00029 -0.00030 -0.00042 -0.00019 0.00037 0.00027 0.00055 0.00023 0.00013 0.00041 0.00044 0.00034 0.00062 0.00010 -0.00036 0.00005 -0.00042 -0.00003 -0.00037 0.00002 -0.00031 0.00426 0.00466 0.00460 0.00554 0.00594 0.00588 0.00223 0.00238 0.00245 0.00172 0.00188 0.00194 0.00179 0.00194 0.00200 -0.00007 -0.00045 0.00040 0.00003 -0.00007 -0.00028 0.00027 0.00007 0.00002 -0.00004 0.00040 0.00034 0.00005 0.00011 0.00025 0.00031 2.78130 2.76060 2.40749 2.89109 2.74738 2.64828 2.79243 2.79231 1.94201 2.95302 2.94105 2.92762 2.91714 2.09088 2.08317 2.91857 2.08377 2.08753 2.11694 2.08992 2.08956 2.11608 2.09885 2.09071 2.67623 2.67545 2.90801 2.90855 2.09288 2.09153 2.66990 2.06984 2.67063 2.07107 2.09843 2.08252 2.10012 2.08889 2.08526 2.08400 2.67438 2.07112 2.67342 2.07072 2.07079 1.94661 2.09189 2.10183 2.08625 1.96515 1.97039 1.96941 1.89550 1.91870 1.89734 1.89027 1.93119 1.93060 1.97691 1.86975 1.91552 1.88663 1.92593 1.88593 1.95711 1.92416 1.90289 1.90473 1.88225 1.89114 1.91915 1.96802 1.89966 1.91209 1.89736 1.86566 1.92191 1.89884 1.97058 1.89327 1.91124 1.86572 1.89977 1.90703 1.92580 1.91695 1.91298 1.90133 2.09661 2.09387 2.09270 2.13308 2.10761 2.04248 1.95466 1.90343 1.90920 1.92238 1.93269 1.83767 2.09156 2.06488 2.12662 2.09628 2.08082 2.10606 1.94379 1.86062 1.94503 1.91124 1.89631 1.90630 1.92315 1.93835 1.93584 1.89638 1.90066 1.86799 2.10024 2.08868 2.09427 2.09557 2.09089 2.09671 2.08998 2.09710 2.09610 3.06830 -1.12155 0.96849 -1.04422 -3.12810 1.07650 -2.16261 -0.09733 2.01826 1.06543 3.13071 -1.03688 -1.36135 1.78445 1.69457 -1.44281 -0.03934 3.09490 -3.09477 0.03948 1.02988 -1.10959 3.10652 -2.99823 1.14548 -0.92160 -1.05578 -3.12858 1.08642 2.97183 0.89903 -1.16915 2.97780 0.89912 -1.14435 0.89462 -1.18406 3.05566 -1.22417 2.98033 0.93687 -2.97573 1.18140 -0.89260 -0.90723 -3.03329 1.17590 1.21193 -0.91413 -2.98813 -1.11577 3.08024 0.99194 3.08731 1.00013 -1.08817 0.99251 -1.09467 3.10022 -0.95693 1.21523 -3.03498 1.11202 -2.99901 -0.96603 -3.11226 -0.94011 1.09288 0.99727 3.07348 -1.17942 3.13441 -1.07257 0.95771 -1.09792 0.97829 3.00857 -3.13058 0.02781 0.00680 -3.11799 3.12875 -0.02041 -0.00864 3.12538 0.10279 -2.02955 2.25229 -3.03157 1.11928 -0.88207 -3.11147 1.06948 -1.00550 -0.98999 -3.09223 1.11598 1.03554 -1.06670 3.14150 -0.00020 -3.14045 3.12398 -0.01626 0.00386 3.14034 -3.13005 0.00643 -0.00458 3.14105 3.13567 -0.00189 0.00274 3.14030 -3.13372 0.00384 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000044 0.009985 0.002484 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.443358e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 10 16 12 5 11 12 8 9 31 6 7 10 8 21 22 9 23 24 25 26 27 28 29 30 14 15 13 17 32 33 18 34 19 35 36 37 38 39 40 41 20 42 20 43 44 1.4719 1.4609 1.274 1.5299 1.4539 1.4014 1.4777 1.4777 1.0277 1.5628 1.5563 1.5491 1.5437 1.1065 1.1024 1.5445 1.1027 1.1047 1.1203 1.106 1.1058 1.1199 1.1107 1.1064 1.4162 1.4158 1.5389 1.5392 1.1075 1.1069 1.4129 1.0953 1.4133 1.096 1.1105 1.1021 1.1114 1.1055 1.1035 1.1029 1.4153 1.096 1.4148 1.0958 1.0958 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 10 5 5 11 8 8 9 3 3 3 6 6 7 5 5 5 8 8 21 5 5 5 9 9 23 4 4 4 6 6 25 4 4 4 7 7 27 1 1 1 5 5 29 3 3 14 2 2 3 12 12 12 17 17 32 11 11 18 11 11 19 1 1 1 36 36 37 13 13 13 39 39 40 14 14 20 15 15 20 18 18 19 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 16 11 12 12 9 31 31 6 7 10 7 10 10 8 21 22 21 22 22 9 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 5 29 30 29 30 30 14 15 15 3 13 13 17 32 33 32 33 33 18 34 34 19 35 35 36 37 38 37 38 38 39 40 41 40 41 41 20 42 42 20 43 43 19 44 44 111.5356 119.8546 120.4333 119.5218 112.586 112.9014 112.8417 108.618 109.9044 108.6829 108.3176 110.659 110.6336 113.2769 107.1287 109.7489 108.0948 110.3456 108.0527 112.1517 110.2402 109.0272 109.139 107.8345 108.3464 109.9683 112.7608 108.8472 109.5524 108.7024 106.8887 110.1215 108.8027 112.9123 108.468 109.5051 106.8887 108.8585 109.2647 110.3291 109.8364 109.6139 108.9274 120.1223 119.9714 119.9058 122.2175 120.7787 117.0029 111.9948 109.0765 109.3726 110.1516 110.7287 105.2872 119.8365 118.3186 121.8373 120.1084 119.2221 120.6682 111.3713 106.609 111.4419 109.5018 108.6533 109.2206 110.1817 111.0673 110.9265 108.6609 108.8878 107.0213 120.3347 119.6747 119.9905 120.064 119.8028 120.1326 119.7486 120.1514 120.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 16 16 16 10 10 10 11 11 11 12 12 12 5 5 12 12 5 5 11 11 9 9 9 31 31 31 8 8 8 31 31 31 3 3 3 7 7 7 10 10 10 3 3 3 6 6 6 10 10 10 3 3 3 6 6 6 7 7 7 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 3 3 15 15 3 3 14 14 2 2 2 3 3 3 12 12 12 32 32 32 33 33 33 11 11 34 34 11 11 35 35 14 14 42 42 15 15 43 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 10 10 10 16 16 16 5 5 5 5 5 5 11 11 11 11 12 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 29 30 36 37 38 6 7 10 6 7 10 14 15 14 15 2 13 2 13 6 25 26 6 25 26 7 27 28 7 27 28 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 1 29 30 1 29 30 1 29 30 4 25 26 4 25 26 4 25 26 4 27 28 4 27 28 4 27 28 18 34 18 34 19 35 19 35 17 32 33 17 32 33 39 40 41 39 40 41 39 40 41 20 42 20 42 20 43 20 43 19 44 19 44 18 44 18 175.8868 -64.1639 55.5667 -59.8177 -179.2121 61.6946 -123.8473 -5.5081 115.6942 61.1891 179.5282 -59.2694 -77.9129 102.3251 97.0968 -82.6651 -2.2759 177.3776 -177.2563 2.3973 59.0196 -63.5679 178.0005 -171.7727 65.6398 -52.7918 -60.4969 -179.256 62.2486 170.2645 51.5054 -66.99 170.541 51.4379 -65.6389 51.2032 -67.8999 175.0233 -70.232 170.6649 53.5881 -170.452 67.7181 -51.0995 -51.9275 -173.7574 67.425 69.5234 -52.3065 -171.1241 -63.8697 176.5359 56.8909 176.9423 57.3479 -62.297 56.8841 -62.7103 177.6447 -54.8089 69.6531 -173.8785 63.7369 -171.801 -55.3327 -178.302 -53.8399 62.6284 57.118 176.0819 -67.6077 179.575 -61.4611 54.8493 -62.9313 56.0325 172.3429 -179.3751 1.6139 0.387 -178.624 179.2659 -1.1486 -0.4966 179.0889 5.6449 -116.5513 128.7832 -174.0139 63.7898 -50.8757 -178.4016 61.1404 -57.751 -56.8211 -177.2791 63.8295 59.2295 -61.2285 179.8801 -0.0073 -179.9089 178.9679 -0.9337 0.2255 179.9443 -179.354 0.3648 -0.2635 179.971 179.6378 -0.1277 0.1542 179.9198 -179.5637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18339999999984 AuxInfo=1/0/N:17,16,13,20,18,19,14,15,6,7,8,9,10,11,12,5,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,14.3,15.3,19.1/rA:44OO1NNCCCCCCC3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s4s7;s1s5;s3;s2s3;s12;s11;s11;s1;s13;s14;s15;s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.782721 0.000000 2.799414 2.361090 0.000000 4.677798 5.454014 4.213182 0.000000 2.392758 2.930845 1.455232 2.957302 0.000000 3.761113 3.052189 2.439026 2.472876 1.541370 0.000000 2.869486 4.424858 2.444521 2.471942 1.542623 2.510751 0.000000 4.411920 4.431075 3.806313 1.462077 2.559264 1.529503 2.899995 0.000000 3.710152 5.433226 3.809731 1.461915 2.560029 2.900732 1.529262 2.418837 0.000000 1.413515 3.045115 2.422639 3.747166 1.537762 2.536271 2.533821 3.169489 3.167143 0.000000 3.462122 3.639849 1.456317 4.794721 2.504122 3.558573 2.667450 4.778112 4.181724 3.538852 0.000000 3.476880 1.233608 1.421211 5.264514 2.524289 3.037569 3.807038 4.528301 5.057502 3.022799 2.475015 0.000000 4.570515 2.384929 2.490689 6.555805 3.867604 4.415231 4.903534 5.934400 6.292860 4.423089 2.774416 1.525971 0.000000 3.287894 4.403675 2.416275 5.639742 3.297965 4.630247 3.235605 5.735216 4.724839 3.891779 1.365296 3.272685 3.354398 0.000000 4.729856 4.403555 2.416252 4.932787 3.297867 3.916249 3.215594 5.063623 4.564050 4.615035 1.365398 3.272594 3.320941 2.416029 0.000000 1.423957 4.559943 4.110453 5.720665 3.690661 4.884735 4.188605 5.365109 4.763642 2.350061 4.810849 4.507787 5.538905 4.463419 6.116388 0.000000 5.609418 2.737684 3.825917 7.720000 5.061609 5.389606 6.270082 6.895979 7.579086 5.387196 4.292240 2.538264 1.521338 4.789279 4.774665 6.343503 0.000000 4.531861 5.700385 3.690774 6.525018 4.539431 5.798466 4.160868 6.828969 5.560900 5.222273 2.363184 4.516093 4.293564 1.394894 2.789698 5.626760 5.684629 0.000000 5.665609 5.700295 3.690802 5.924796 4.539431 5.246050 4.145436 6.275653 5.425071 5.781447 2.363302 4.516031 4.267443 2.789783 1.394909 7.010587 5.672270 2.415907 0.000000 5.584031 6.248498 4.184865 6.650138 5.046874 6.054978 4.546490 7.062591 5.871749 6.034148 2.728548 5.023567 4.681162 2.415959 2.415941 6.802382 6.077201 1.394773 1.394814 0.000000 4.549845 3.392846 2.592238 2.764344 2.172493 1.099295 2.838328 2.147781 3.348689 3.474729 3.423390 3.172679 4.297667 4.676871 3.393604 5.784518 5.311701 5.693279 4.696594 5.701376 0.000000 4.045601 2.448462 2.790703 3.398514 2.195216 1.095666 3.477212 2.139340 3.881902 2.722411 4.118278 2.859435 4.270892 5.166982 4.562814 4.983787 4.964743 6.421421 5.946180 6.750085 1.753143 0.000000 2.503501 4.885847 2.807951 3.397769 2.210215 3.486387 1.096382 3.889040 2.138541 2.740702 2.714411 4.167740 5.116439 2.782312 3.482320 3.754475 6.520014 3.605410 4.169527 4.221469 3.863702 4.350012 0.000000 3.815770 4.806040 2.661515 2.691276 2.198106 2.830487 1.095856 3.302616 2.085595 3.493211 2.471165 4.033550 4.911574 3.239201 2.539595 5.188544 6.342554 3.912604 3.356582 3.961796 2.721359 3.862632 1.763499 0.000000 4.194741 4.589418 4.241553 2.110111 2.890011 2.176690 3.342831 1.096046 2.720787 2.930631 5.336512 4.864307 6.357276 6.133791 5.837860 4.892611 7.228594 7.308938 7.062514 7.716737 3.063628 2.455341 4.153506 4.006764 0.000000 5.449057 4.904130 4.571225 2.087722 3.491170 2.149760 3.881933 1.095768 3.357063 4.148790 5.548346 5.120397 6.466950 6.621011 5.652708 6.371579 7.306609 7.685054 6.868556 7.792917 2.416295 2.463335 4.917007 4.097314 1.756779 0.000000 4.459750 6.409402 4.577943 2.087549 3.493489 3.883873 2.151366 3.357232 1.096081 4.146328 4.648515 5.913429 7.027948 5.066588 4.868229 5.487734 8.392521 5.660928 5.484246 5.852343 4.148553 4.912636 2.454809 2.348130 3.708886 4.162905 0.000000 3.398011 5.615017 4.243749 2.110210 2.889682 3.342458 2.176235 2.720522 1.096030 2.926754 4.775532 5.387620 6.711630 5.139223 5.382822 4.179901 7.919311 6.062843 6.270762 6.573696 4.046891 4.140449 2.462546 3.016729 2.563489 3.709199 1.756305 0.000000 2.047081 3.922554 3.385126 3.385862 2.184014 2.794870 2.794681 2.859270 2.858567 1.095638 4.441143 4.041070 5.484879 4.789625 5.414077 2.586536 6.413309 6.050557 6.556034 6.828547 3.839194 3.028326 3.049527 3.835863 2.310080 3.849796 3.848853 2.308108 0.000000 2.057960 2.384180 2.710739 4.487547 2.203354 2.809191 3.505048 3.598627 4.144755 1.094536 4.020810 2.757400 4.169985 4.428079 5.100452 2.580517 4.856716 5.814402 6.341467 6.641487 3.745440 2.548134 3.774532 4.361848 3.277189 4.409907 5.170247 3.900435 1.757010 0.000000 5.388063 6.331668 5.204482 1.019557 3.893280 3.355091 3.354417 2.040265 2.040265 4.472736 5.789272 6.228308 7.553002 6.574474 5.916823 6.288735 8.684976 7.425177 6.849837 7.548634 3.679251 4.159442 4.158781 3.601194 2.371781 2.373813 2.372833 2.372443 3.905002 5.195034 0.000000 5.243008 3.076773 2.764136 6.535221 4.144628 4.522368 4.992843 6.029102 6.376855 5.014070 2.718377 2.152595 1.094276 3.520447 2.783256 6.354974 2.130825 4.231404 3.641108 4.282073 4.137899 4.508079 5.299808 4.760147 6.620059 6.467956 7.020644 6.955870 6.030532 4.897545 7.546472 0.000000 4.366771 3.103525 2.758407 6.964016 4.158580 5.019336 5.004897 6.486529 6.475632 4.564188 2.676359 2.154295 1.094219 2.787909 3.427025 5.261989 2.128140 3.619048 4.131471 4.212464 4.991390 4.998296 4.980238 5.056322 6.849889 7.144986 7.129941 6.837834 5.657755 4.422086 7.961024 1.785110 0.000000 2.608216 4.305405 2.656217 5.907133 3.373584 4.836085 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13224 0.85951 0.93442 0.89746 1.23083 1.26281 0.96793 0.41684 0.42356 0.13812 1.13243 0.85925 0.96585 0.85507 1.23554 1.13634 1.04016 0.34925 0.29810 0.38983 1.15915 0.83095 0.80625 0.79368 0.94552 0.95748 1.18873 0.07819 0.09773 0.45185 1.15937 0.83096 0.83855 0.75245 1.03083 0.96596 1.05497 0.22188 0.13813 0.25058 1.17434 0.81386 0.73386 0.49408 0.77839 0.89378 0.90078 -0.06701 -0.03677 -0.04490 1.17422 0.81408 0.72165 0.64463 0.87356 0.94376 0.87357 0.06934 0.18928 0.13817 1.17419 0.81403 0.72038 0.66311 0.88859 0.86096 0.94979 0.08181 0.11700 0.20508 1.17427 0.81419 0.72999 0.63056 0.90931 0.80219 0.94391 0.17328 0.07015 0.23961 1.17427 0.81416 0.72849 0.64558 0.88989 0.93806 0.82763 0.15406 0.22079 0.11484 1.17431 0.81403 0.74187 0.63283 0.89491 0.96211 0.77227 0.17163 0.21383 0.01750 1.17432 0.81375 0.76681 0.33503 0.82053 0.82882 0.96014 0.01740 0.02102 -0.14725 1.17454 0.81408 0.79025 0.24556 0.92154 0.83003 0.73730 0.06053 0.08177 0.14194 1.17419 0.81408 0.72493 0.63543 0.87375 0.90335 0.93060 0.16143 0.08261 0.20134 1.17432 0.81391 0.75479 0.52077 0.84911 0.85925 0.94534 0.12297 0.16312 0.17102 1.17431 0.81393 0.75270 0.51076 0.85599 0.85566 0.94376 0.15579 0.13380 0.20306 1.17430 0.81428 0.75027 0.64486 0.93533 0.90933 0.81987 0.18164 0.16381 0.11323 1.17421 0.81432 0.72520 0.68414 0.92062 0.87090 0.93239 0.19265 0.13079 0.24639 1.17438 0.81409 0.75582 0.51841 0.84313 0.84427 0.93813 0.12967 0.09009 0.11510 1.17438 0.81410 0.75584 0.51571 0.84215 0.85053 0.93359 0.11756 0.15476 0.06305 1.17438 0.81414 0.75546 0.52555 0.85467 0.85676 0.91539 0.18889 0.18050 -0.01768 0.51481 0.27039 0.51311 0.23437 0.51429 0.23379 0.51719 0.23396 0.52377 0.28675 0.52097 0.25635 0.52108 0.25524 0.52428 0.28276 0.52479 0.27105 0.51736 0.22002 0.51635 0.22321 0.51594 0.24245 0.51573 0.24148 0.51408 0.18890 0.51810 0.20976 0.51878 0.26987 0.51862 0.25264 0.51996 0.27861 0.51572 0.27486 0.51306 0.26173 0.51291 0.25995 0.52066 0.24579 0.52055 0.24478 0.52014 0.24671 0.3730 2.1585 1.7885 2.8279 -105.8843 -128.2720 -112.9568 -2.4243 3.2784 -3.8881 9.8201 -12.5676 2.7476 -2.4243 3.2784 -3.8881 24.7356 50.4610 19.4837 -20.9091 25.3162 3.7469 -10.8053 -6.7648 17.7151 -1.9298 -3234.3962 -2416.0630 -1312.6460 -38.4904 -66.8265 -58.5138 -36.2019 5.8439 -18.1820 -861.4077 -764.4258 -620.0545 0.5653 21.2039 -68.1071 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 0 252.18339999999984 AuxInfo=1/0/N:17,16,13,20,18,19,14,15,6,7,8,9,10,11,12,5,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,14.3,15.3,19.1/rA:44OO1NNCCCCCCC3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s4s7;s1s5;s3;s2s3;s12;s11;s11;s1;s13;s14;s15;s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.829117 0.000000 2.930485 2.343166 0.000000 4.689036 5.369335 4.299420 0.000000 2.457728 2.866098 1.529944 2.966334 0.000000 3.844939 2.976245 2.511921 2.474855 1.562797 0.000000 2.909794 4.385922 2.526695 2.477749 1.556330 2.528501 0.000000 4.470786 4.338242 3.905349 1.477739 2.594649 1.543734 2.941848 0.000000 3.691695 5.363526 3.904845 1.477660 2.573016 2.923381 1.544510 2.458556 0.000000 1.471908 2.975979 2.501800 3.732283 1.549144 2.559387 2.553668 3.180682 3.147109 0.000000 3.533332 3.648242 1.453938 4.947440 2.582504 3.666189 2.793968 4.927512 4.331905 3.593129 0.000000 3.578499 1.273979 1.401355 5.300412 2.544905 3.070687 3.848166 4.568349 5.098480 3.047480 2.466919 0.000000 4.661384 2.448985 2.508007 6.672350 3.936920 4.502968 5.019147 6.032189 6.409073 4.451065 2.819012 1.538853 0.000000 3.286315 4.520260 2.487205 5.684780 3.338179 4.713840 3.253980 5.818309 4.739565 3.910753 1.416189 3.392426 3.562645 0.000000 4.905024 4.457706 2.485005 5.347158 3.535929 4.207337 3.536871 5.441788 4.960891 4.806528 1.415827 3.277489 3.295833 2.451434 0.000000 1.460949 4.566727 4.230488 5.783471 3.776872 4.983102 4.291358 5.451211 4.813818 2.424791 4.879813 4.572586 5.558329 4.475520 6.281347 0.000000 5.614644 2.789871 3.835534 7.803179 5.091520 5.454030 6.353634 6.950013 7.648410 5.333629 4.343979 2.551728 1.539181 4.984722 4.793891 6.232466 0.000000 4.548775 5.834136 3.779166 6.654164 4.629257 5.934723 4.252513 6.981070 5.659717 5.277494 2.448077 4.639097 4.502524 1.412939 2.825075 5.647504 5.901269 0.000000 5.827054 5.787108 3.780195 6.371589 4.776259 5.544040 4.475727 6.673551 5.849196 5.972786 2.451461 4.557340 4.295651 2.830910 1.413332 7.163331 5.741386 2.447792 0.000000 5.683620 6.372722 4.286218 6.963635 5.226287 6.288311 4.780588 7.358907 6.161850 6.171728 2.832326 5.117450 4.814251 2.453427 2.450006 6.896982 6.237494 1.415277 1.414780 0.000000 4.614695 3.394571 2.638097 2.732080 2.164513 1.106452 2.789152 2.160640 3.324423 3.489162 3.512089 3.238180 4.444744 4.745751 3.670340 5.871919 5.486503 5.813934 4.979068 5.916057 0.000000 4.130335 2.304757 2.795029 3.432258 2.195887 1.102405 3.491659 2.186731 3.920504 2.748044 4.146803 2.820110 4.255791 5.214127 4.736426 5.073446 4.924368 6.508084 6.134583 6.902428 1.787601 0.000000 2.494842 4.823937 2.838390 3.424985 2.196747 3.496204 1.102745 3.937552 2.172185 2.739882 2.768585 4.165331 5.175793 2.710856 3.701314 3.835218 6.539635 3.618252 4.411615 4.380332 3.809655 4.347271 0.000000 3.859703 4.740242 2.685867 2.724101 2.182544 2.810489 1.104683 3.336736 2.156604 3.499654 2.589793 4.034647 5.014623 3.272663 2.881843 5.290513 6.438045 4.039665 3.734527 4.240825 2.617041 3.826077 1.789761 0.000000 4.236564 4.441717 4.331361 2.172508 2.924730 2.189929 3.415369 1.120307 2.796024 2.924302 5.470184 4.869604 6.398128 6.202118 6.194229 4.954558 7.189754 7.445475 7.441268 7.997890 3.088150 2.488807 4.232129 4.075776 0.000000 5.526330 4.826433 4.665966 2.112529 3.532545 2.168217 3.921213 1.105959 3.403430 4.177489 5.698303 5.167432 6.572511 6.718737 6.027703 6.472900 7.384192 7.851041 7.271808 8.098995 2.444744 2.525084 4.965797 4.119882 1.788332 0.000000 4.434628 6.360361 4.679133 2.111747 3.514663 3.914236 2.165700 3.403117 1.105767 4.135800 4.815605 5.969307 7.172565 5.077953 5.289503 5.537898 8.498395 5.763414 5.953735 6.173140 4.124861 4.957983 2.496472 2.441359 3.795136 4.213647 0.000000 3.301367 5.502630 4.309757 2.173965 2.882557 3.372871 2.189679 2.787715 1.119884 2.860774 4.874177 5.388399 6.762210 5.091455 5.723993 4.157115 7.899292 6.093160 6.632901 6.798841 4.044431 4.188034 2.476218 3.084398 2.660165 3.795751 1.787837 0.000000 2.116364 3.823382 3.471729 3.329192 2.191187 2.778290 2.817918 2.815470 2.818797 1.110716 4.525255 4.061465 5.517002 4.823694 5.657108 2.709837 6.351776 6.129949 6.806462 7.011649 3.812910 3.035785 3.089692 3.849061 2.253717 3.823575 3.823921 2.236906 0.000000 2.126547 2.247827 2.710665 4.484642 2.185107 2.813868 3.512383 3.613360 4.140245 1.106410 3.994861 2.702975 4.089741 4.415977 5.185998 2.655770 4.687360 5.825682 6.429843 6.701356 3.754587 2.549393 3.757711 4.336544 3.272270 4.443382 5.173947 3.868145 1.804183 0.000000 5.485906 6.294576 5.322902 1.027672 3.957192 3.391671 3.392001 2.102799 2.102034 4.556345 5.950872 6.300982 7.689788 6.634623 6.311261 6.463094 8.791412 7.553823 7.274840 7.848282 3.637899 4.249998 4.236015 3.622428 2.549067 2.405877 2.396824 2.558377 3.970131 5.299704 0.000000 5.390118 3.135949 2.817241 6.740875 4.275383 4.666324 5.183142 6.201041 6.586175 5.101072 2.827071 2.169930 1.107485 3.781345 2.789925 6.437434 2.184056 4.506870 3.716691 4.482707 4.339358 4.529863 5.433450 4.939626 6.739482 6.639678 7.264449 7.104671 6.124614 4.866249 7.752845 0.000000 4.442651 3.203620 2.732600 7.030518 4.192570 5.076069 5.066480 6.555001 6.539418 4.589064 2.617714 2.173297 1.106864 2.927704 3.252884 5.290505 2.190942 3.735501 3.995876 4.203111 5.073700 4.979377 4.986700 5.095973 6.880721 7.221584 7.212443 6.842634 5.696151 4.365319 8.054927 1.760134 0.000000 2.449950 4.411213 2.681702 5.744690 3.269111 4.783344 3.317563 5.795409 4.679622 3.387279 2.162619 3.474123 3.833485 1.095299 3.432273 3.478721 5.093187 2.197456 3.925750 3.456962 5.060037 5.204462 2.608083 3.679264 5.981569 6.778385 5.102996 4.786335 4.283562 3.886978 6.663419 4.325831 3.164329 0.000000 5.433271 4.311782 2.694400 5.159374 3.635396 3.881913 3.810074 5.129232 5.084340 5.040213 2.172737 3.287073 3.392625 3.439394 1.095970 6.820235 4.763976 3.920935 2.186049 3.447408 3.126805 4.344052 4.255577 3.064932 5.985984 5.534084 5.483123 5.929766 5.826267 5.320886 6.101664 2.691749 3.685044 4.325887 0.000000 2.133049 4.142158 4.359624 6.335230 4.102351 5.152260 4.941615 5.759978 5.547745 2.703474 5.171381 4.349684 5.255888 4.899802 6.565484 1.110466 5.670969 6.133237 7.530258 7.348281 6.059683 5.004557 4.627093 5.891000 5.221934 6.694307 6.379124 4.945206 3.113774 2.455456 7.051235 6.237358 5.068966 3.940909 7.026402 0.000000 2.066250 5.364566 4.791395 6.548943 4.522346 5.868174 4.817576 6.375439 5.422715 3.353606 5.158158 5.189972 5.964456 4.454094 6.559361 1.102075 6.671653 5.432088 7.258165 6.778710 6.674051 6.033281 4.137085 5.753395 5.944446 7.429477 5.993736 4.792124 3.691725 3.653814 7.225591 6.837669 5.498801 3.373529 7.239283 1.806880 0.000000 2.134612 5.192052 4.929278 5.630047 4.159145 5.180077 4.544202 5.333803 4.702376 2.719867 5.665502 5.345168 6.476579 5.341021 7.026908 1.111362 7.138887 6.499908 7.943301 7.718446 6.156732 5.301212 4.173034 5.621605 4.666296 6.336713 5.406249 3.843145 2.531260 3.039591 6.161375 7.321445 6.300452 4.389481 7.498676 1.804912 1.804473 0.000000 6.488433 3.884408 4.672621 8.748700 6.034457 6.442861 7.193082 7.961980 8.556924 6.335983 4.914223 3.508102 2.182920 5.447909 5.186648 7.092657 1.105455 6.151452 5.921431 6.367624 6.375674 5.965717 7.313622 7.186473 8.251909 8.383544 9.348641 8.852185 7.382194 5.739583 9.750213 2.505286 2.529045 5.647347 5.196642 6.539873 7.417518 8.054242 0.000000 5.304280 2.800234 4.114902 8.016277 5.211584 5.689566 6.537636 7.107271 7.771582 5.125494 4.753747 2.826469 2.192666 5.191066 5.459751 5.677703 1.103470 6.196692 6.423243 6.751021 5.926393 5.094339 6.634256 6.797958 7.177750 7.614564 8.666685 7.866277 6.116600 4.361653 8.983754 3.106482 2.554131 5.064800 5.546411 4.978569 6.098758 6.584077 1.794517 0.000000 6.098391 2.682134 4.148503 7.726939 5.247473 5.287855 6.602002 6.741141 7.779589 5.557655 4.861254 2.797437 2.190423 5.711878 5.189574 6.739404 1.102854 6.692718 6.253777 6.933084 5.274483 4.611865 6.955184 6.657436 7.000417 7.021632 8.681214 8.063236 6.483412 4.829611 8.676127 2.560243 3.109743 5.854857 4.929794 6.144577 7.315029 7.542852 1.796562 1.773813 0.000000 4.863346 6.619872 4.659692 7.389652 5.400254 6.803180 4.950599 7.771963 6.257606 5.827420 3.439772 5.477012 5.313578 2.175090 3.921086 5.764099 6.613545 1.096021 3.441636 2.180596 6.779390 7.372500 4.137539 4.867731 8.142492 8.700814 6.284145 6.561960 6.632589 6.398548 8.244836 5.430163 4.424358 2.533472 5.016919 6.305334 5.341339 6.613285 6.812853 6.785833 7.485925 0.000000 6.870061 6.544313 4.659420 6.930593 5.621023 6.187498 5.286682 7.273626 6.557742 6.915981 3.442796 5.352070 4.999061 3.926702 2.176647 8.228350 6.357721 3.442471 1.095805 2.181497 5.470170 6.777277 5.331182 4.411556 8.133173 7.752365 6.589882 7.431873 7.714222 7.353189 7.783861 4.234795 4.811126 5.021457 2.517002 8.581917 8.347844 8.986028 6.440134 7.149456 6.776899 4.349516 0.000000 6.653783 7.448370 5.382050 7.879968 6.293422 7.345037 5.743058 8.367841 7.050258 7.220495 3.928163 6.186245 5.776866 3.445992 3.443252 7.813990 7.138599 2.182172 2.181169 1.095838 6.933840 7.983157 5.286811 5.162947 9.024721 9.095056 6.941774 7.695663 8.035269 7.772462 8.719922 5.392710 5.113828 4.366456 4.354827 8.296983 7.598209 8.631597 7.154807 7.665905 7.862855 2.513556 2.514447 0.000000 0.3836119 0.2816858 0.2391842 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= 245 245 245 245 245 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 71368 LenC2= 13043 LenP2D= 41722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 8.75D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 244 245 245 245 245 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -882.418448639838 -882.433755944101 -0.015307304263 -882.680037014282 -0.246281070180 -881.398664456337 1.281372557944 -882.692882076459 -1.294217620121 -882.830989535199 -0.138107458740 -882.835297924227 -0.004308389029 -882.836075528835 -0.000777604608 -882.836271273446 -0.000195744611 -882.836277453493 -0.000006180047 -882.836640440826 -0.000362987334 -882.836640635398 -0.000000194571 -882.836640614419 0.000000020978 -882.836640827648 -0.000000213229 -882.836640845359 -0.000000017711 -882.836640846028 -0.000000000669 -882.836640846100 -0.000000000072 -882.836640846091 0.000000000009 -882.836640846 18 8.797852793650e+02 -5.470568633047e+03 2.001587003887e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604748. IVT= 206622 IEndB= 206622 NGot= 2818572288 MDV= 2341686541 LenX= 2341686541 LenY= 2341624596 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.46768090e-01 8.49217192e-01 7.03636425e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 7 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 -0.024378837 0.017636731 0.014313435 0.041831566 -0.031448398 -0.003682709 -0.030907426 -0.023065024 -0.007644365 -0.003360787 0.006516084 -0.008803586 0.014234929 0.000646851 -0.000367143 0.010496484 -0.001330606 -0.005259293 0.010248517 0.012110071 -0.000667378 -0.000778507 -0.000756757 -0.007746064 0.000712705 0.002071706 0.003412417 0.013346917 -0.001164664 -0.011763597 0.040387818 -0.046180499 -0.006013516 -0.029310960 0.042633684 0.004525351 -0.003368438 -0.002996354 0.001574571 -0.017965871 0.007533900 0.030567415 -0.015511821 0.019287970 -0.024246443 -0.002411207 -0.001561917 0.009918377 0.002370225 -0.006004398 -0.001499030 -0.006372639 0.003222083 0.012654360 -0.005353275 0.008506015 -0.012366712 -0.009775340 0.009969219 0.001997099 -0.003792044 0.004582209 -0.001089501 -0.002413663 -0.006364241 0.002209240 -0.003032789 -0.003507722 0.003998008 -0.005833694 -0.002796518 -0.004302986 0.006888335 -0.011206189 0.009529843 0.002245180 -0.001469157 -0.006492564 -0.001651672 0.006326460 0.001298619 0.006053331 -0.005925773 0.014175729 0.012070582 0.004338152 -0.002678682 -0.002850147 -0.008378147 -0.008231148 0.007064143 0.007411348 -0.005205320 -0.004337063 0.008920763 -0.001117978 -0.004835035 0.008242722 0.003601563 0.007294434 -0.004862720 0.001139996 0.004306073 -0.003367829 -0.003928705 0.002299461 -0.011698187 0.000379633 -0.003742094 0.002405703 0.004298221 0.011840952 -0.000690664 0.003296933 -0.007456423 0.000009010 -0.000368820 0.002606302 -0.004305402 0.002704926 0.003067473 -0.003078824 -0.003701962 -0.002722576 0.001304281 0.006015432 -0.002425559 0.003774958 -0.005145581 -0.004777559 0.004710069 0.000711915 0.046180499 0.011858590 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -882.861536206354 -882.861716099327 -0.000179892973 -882.861715875202 0.000000224124 -882.861965240905 -0.000249365702 -882.861964933817 0.000000307087 -882.861965620846 -0.000000687029 -882.861965863519 -0.000000242672 -882.861965949693 -0.000000086174 -882.861965951541 -0.000000001848 -882.861965951777 -0.000000000236 -882.861965951783 -0.000000000005 -882.861965952 11 8.783526033932e+02 -5.413092133715e+03 1.973814162759e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604748. IVT= 206622 IEndB= 206622 NGot= 2818572288 MDV= 2341686541 LenX= 2341686541 LenY= 2341624596 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.759706 -18.718390 -14.022257 -13.973151 -9.985204 -9.947465 -9.945083 -9.934527 -9.929231 -9.914820 -9.914041 -9.912451 -9.911768 -9.910970 -9.910642 -9.904606 -9.893580 -9.883826 -9.881396 -9.871442 -0.933503 -0.925416 -0.849583 -0.819798 -0.772728 -0.723169 -0.685264 -0.679467 -0.676714 -0.666752 -0.641220 -0.592702 -0.580919 -0.559541 -0.552427 -0.550386 -0.539171 -0.492547 -0.480437 -0.462422 -0.446088 -0.435646 -0.429381 -0.419305 -0.417000 -0.404925 -0.395105 -0.393433 -0.392634 -0.388976 -0.377642 -0.373018 -0.361945 -0.353303 -0.346411 -0.339326 -0.332204 -0.326485 -0.324997 -0.319852 -0.314066 -0.305862 -0.301746 -0.297521 -0.292103 -0.285956 -0.276107 -0.275559 -0.260332 -0.231268 -0.229533 -0.205282 -0.196618 -0.183613 -0.161761 -0.047296 -0.043110 -0.012700 0.046509 0.064237 0.076434 0.083525 0.096751 0.099359 0.103693 0.104345 0.115442 0.116936 0.124796 0.129370 0.131851 0.136354 0.140613 0.145085 0.151270 0.157842 0.161609 0.164943 0.172596 0.175194 0.176960 0.179855 0.183297 0.183968 0.187248 0.193396 0.198866 0.200558 0.205214 0.206710 0.212332 0.221049 0.221946 0.226039 0.238211 0.241774 0.244686 0.253454 0.256543 0.262292 0.269362 0.274635 0.281036 0.283612 0.291511 0.298235 0.301223 0.308817 0.322030 0.327114 0.327952 0.339312 0.342774 0.351698 0.353922 0.359994 0.364372 0.367183 0.374395 0.388425 0.392200 0.398561 0.406112 0.413621 0.421289 0.428180 0.434073 0.444286 0.450207 0.457417 0.461272 0.470547 0.478274 0.483738 0.493820 0.496297 0.513963 0.524862 0.543816 0.551450 0.559656 0.568699 0.585044 0.591737 0.606127 0.614614 0.632136 0.635311 0.659466 0.662291 0.678589 0.685806 0.694861 0.703772 0.754579 0.773213 0.786457 0.824550 0.847792 0.859420 0.865752 0.882538 0.885070 0.900408 0.907869 0.915049 0.917996 0.925891 0.938020 0.961443 0.971262 0.985555 1.011365 1.022216 1.033206 1.038056 1.051661 1.060371 1.070040 1.078083 1.098269 1.105812 1.113335 1.117149 1.121820 1.139232 1.149779 1.157098 1.178523 1.185561 1.202921 1.224825 1.230942 1.252941 1.274646 1.289853 1.316734 1.336488 1.360329 1.394328 1.415944 1.434687 1.482051 1.512120 1.547373 1.594669 1.741172 1.779998 22.323118 22.450623 22.503849 22.530888 22.557381 22.560298 22.597998 22.602620 22.613677 22.640733 22.668873 22.680499 22.686350 22.689384 22.718552 22.780369 31.504580 31.594545 41.540502 41.599474 29.118370 29.117209 22.045497 22.049331 15.958045 15.960435 15.955565 15.958683 15.957345 15.958639 15.958820 15.955930 15.956159 15.955883 15.954430 15.953850 15.955916 15.955356 15.955913 15.957375 2.379626 2.515159 2.002472 1.718940 1.554113 1.550294 1.500209 1.597584 1.472966 1.646289 1.563666 1.564546 1.525561 1.475359 1.503957 1.478644 1.510260 1.438191 1.349633 1.121010 1.267870 1.234233 1.463347 1.258210 1.338561 1.288515 1.145037 1.186337 1.193030 1.153750 1.178456 1.181200 1.239564 1.435822 1.576125 1.256906 1.320011 1.221094 1.252668 1.365324 1.305761 1.328649 1.375138 1.165380 1.521236 1.269180 1.543379 1.519534 1.857378 1.245072 1.214453 2.075380 2.135992 2.285968 1.670511 1.467939 1.379792 2.091416 1.655241 1.222474 1.449047 1.455924 1.405828 1.321442 1.426518 1.328135 1.222656 1.351952 1.140727 1.239477 1.109426 1.189346 1.269146 1.353823 1.304626 1.420796 1.395885 1.359441 1.384516 1.438843 1.162667 1.360648 1.137622 1.368008 1.626656 1.379813 1.351229 1.105925 1.354689 1.537489 1.294015 1.360504 1.268258 1.124310 1.440595 1.539478 1.502516 1.517365 1.480707 1.372744 1.550565 1.462986 1.447118 1.435430 1.569425 1.323998 1.772611 1.512397 1.620216 1.710468 1.976342 1.576770 1.983338 2.040077 1.810114 1.540823 1.812899 1.658058 1.995675 2.073470 1.721827 2.163646 2.088482 1.934761 1.925860 2.282599 2.177340 1.990844 2.060508 2.336704 2.549275 2.044119 1.993741 1.952817 2.141446 2.239984 1.952124 2.567530 2.152238 2.183169 1.852527 2.011130 1.985685 2.053645 2.182043 2.847653 2.095924 2.179856 2.140112 2.206492 2.419487 2.124855 2.097494 2.800109 2.380153 2.520443 2.627408 2.398037 2.779515 2.693678 2.696733 2.838457 2.691608 2.799756 2.960213 2.909009 2.875388 3.083047 2.894347 2.996504 2.914306 2.904334 2.834260 2.883500 2.821366 2.670913 2.973546 2.824691 2.936176 2.707090 2.612465 2.765867 2.796740 2.704999 2.698622 2.804385 2.661964 2.902100 2.761171 2.639717 2.786683 2.758317 2.732564 2.705293 2.787643 2.794898 2.902779 2.817849 3.226957 2.985456 2.915808 3.043542 3.117011 3.464822 3.089085 4.226709 5.187914 5.179252 57.406338 57.406402 57.403053 57.396512 57.408891 57.406424 57.400964 57.402983 57.401777 57.394350 57.396655 57.396832 57.382397 57.382355 57.393176 57.384794 80.073732 80.070228 105.845859 105.843374 8.783526033932D+02 PT4356.100S Mon Sep 4 12:29:27 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O N 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 -0.263703 -0.261814 -0.309529 -0.243673 0.359592 -0.442267 -0.474943 -0.487450 -0.507763 -0.395292 0.409447 0.202460 -0.501704 -0.374599 -0.399775 -0.506917 -0.691597 -0.223092 -0.221654 -0.248062 0.214801 0.252524 0.251918 0.248857 0.189480 0.222675 0.223678 0.192960 0.204165 0.262625 0.260442 0.241611 0.242787 0.297020 0.272132 0.211355 0.228734 0.201428 0.209422 0.225205 0.227143 0.233553 0.234669 0.233151 0.00000 -9.94747 -9.94508 -9.93453 -9.92923 -9.91482 -9.91404 -9.91245 -9.91177 -9.91097 -9.91064 -9.90461 -9.89358 -9.88383 -9.88140 -9.87144 -0.93350 -0.92542 -0.84958 -0.81980 -0.77273 -0.72317 -0.68526 -0.67947 -0.67671 -0.66675 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13237 0.85942 0.94049 0.91891 1.23701 1.21969 0.95616 0.43698 0.41945 0.17588 1.13249 0.85921 0.96622 0.87605 1.19405 1.14847 1.04329 0.34415 0.33694 0.40413 1.15921 0.83094 0.80995 0.79580 0.93352 0.96251 1.17146 0.11505 0.08060 0.43547 1.15935 0.83106 0.83232 0.75143 1.04630 0.95708 1.04373 0.25081 0.14509 0.25399 1.17447 0.81386 0.73323 0.51851 0.73828 0.88973 0.89127 -0.03485 -0.02481 -0.03088 1.17426 0.81411 0.72139 0.65056 0.86020 0.94872 0.86145 0.05273 0.19885 0.13518 1.17425 0.81406 0.72119 0.66417 0.87950 0.85263 0.94497 0.06749 0.11699 0.20326 1.17433 0.81422 0.72838 0.64682 0.89826 0.79450 0.93355 0.16523 0.07491 0.23009 1.17433 0.81420 0.72717 0.66086 0.87121 0.93323 0.82272 0.13987 0.21672 0.11936 1.17440 0.81405 0.73897 0.66029 0.88826 0.95349 0.74815 0.16935 0.20324 0.01820 1.17438 0.81391 0.76025 0.39293 0.80981 0.81673 0.93872 0.02773 0.06518 -0.15419 1.17459 0.81409 0.79104 0.27208 0.91362 0.82309 0.72863 0.04356 0.06865 0.15290 1.17424 0.81412 0.72287 0.65576 0.86218 0.89458 0.92549 0.15502 0.08366 0.20189 1.17440 0.81396 0.75517 0.55260 0.84655 0.83400 0.93123 0.13681 0.15023 0.16002 1.17440 0.81401 0.75369 0.53731 0.84698 0.83222 0.93241 0.14119 0.15165 0.19610 1.17437 0.81431 0.74790 0.66026 0.93661 0.88322 0.80874 0.19061 0.16168 0.11732 1.17424 0.81435 0.72437 0.69418 0.91872 0.85598 0.93069 0.19539 0.12767 0.24712 1.17442 0.81413 0.75517 0.53277 0.83955 0.82800 0.93606 0.10521 0.12643 0.10819 1.17442 0.81415 0.75558 0.52800 0.84244 0.83309 0.92859 0.14006 0.15377 0.04649 1.17443 0.81417 0.75563 0.53985 0.85171 0.83917 0.90982 0.18531 0.19208 -0.02448 0.51140 0.27903 0.50835 0.23200 0.51240 0.24116 0.51274 0.25433 0.51378 0.30559 0.51608 0.26745 0.51630 0.26713 0.51394 0.29521 0.51662 0.28328 0.50899 0.22319 0.50829 0.22868 0.51028 0.25125 0.50955 0.24602 0.50798 0.19168 0.51408 0.23118 0.51188 0.27640 0.51450 0.26007 0.51277 0.28536 0.51111 0.28366 0.50967 0.26795 0.50882 0.25916 0.51563 0.25694 0.51564 0.25632 0.51563 0.25610 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O N 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 -0.296337 -0.305002 -0.294516 -0.271144 0.331192 -0.417443 -0.438520 -0.460296 -0.479663 -0.368385 0.354548 0.217759 -0.489794 -0.354978 -0.379949 -0.495033 -0.682701 -0.219927 -0.216582 -0.237676 0.209571 0.259642 0.246434 0.232936 0.180635 0.216469 0.216575 0.190846 0.200098 0.267814 0.263031 0.238467 0.244425 0.300335 0.254745 0.211726 0.225431 0.201874 0.205236 0.222382 0.232022 0.227435 0.228044 0.228274 0.00000 1.02471367e-01 8.12809076e-01 6.25320785e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2605 2.0660 1.5894 2.6196 -105.5897 -127.2150 -112.9954 -2.1368 3.4142 -4.2973 9.6770 -11.9483 2.2713 -2.1368 3.4142 -4.2973 24.6220 39.8901 21.1290 -19.9854 28.9368 -3.1697 -9.8141 -6.0782 19.6148 -6.2572 -3428.7241 -2434.0349 -1344.1745 -15.9468 -59.9813 -13.0278 -53.7361 5.9517 -45.8499 -881.9649 -796.9445 -625.5157 -15.3146 16.2049 -58.4206 0 -882.861966 7.325E-9 7.443E-5 7.1946104,-8.8832744,1.6886641,-1.5886537,2.5383956,-3.1949318 C01 [X(C16H24N2O2)] 0.1024714 0.8128091 0.6253208 @ 0.000066180 -0.000022899 -0.000036018 0.000029577 -0.000081128 -0.000045461 -0.000027069 0.000088641 0.000008552 -0.000113434 0.000061702 -0.000122354 -0.000143374 -0.000054284 0.000008722 -0.000068087 -0.000022480 0.000046378 0.000075755 0.000117310 0.000040494 0.000082681 -0.000248459 0.000019772 -0.000065833 -0.000035628 0.000294434 0.000190279 -0.000079432 0.000195884 0.000149355 -0.000097930 -0.000068918 -0.000087883 0.000195133 -0.000112190 0.000058183 -0.000190374 0.000033939 -0.000168253 0.000191441 0.000065932 -0.000127792 0.000074780 0.000057063 -0.000050799 0.000037145 -0.000007537 -0.000076583 -0.000012851 -0.000028382 0.000079482 -0.000025635 -0.000092110 0.000060949 -0.000094203 0.000064210 0.000034015 -0.000035152 -0.000013378 0.000013792 0.000017699 0.000011418 -0.000006027 0.000022362 0.000008140 0.000049961 0.000004764 -0.000058977 0.000004587 -0.000032889 -0.000009661 -0.000052936 0.000093397 -0.000060676 -0.000007479 0.000040937 0.000021101 0.000019362 -0.000019484 -0.000054442 -0.000058387 0.000039552 -0.000141016 -0.000090635 0.000026045 -0.000002950 -0.000023599 0.000086793 -0.000005476 0.000059887 -0.000027342 0.000038581 -0.000002026 -0.000021986 0.000019595 0.000015197 0.000014481 -0.000016589 0.000023149 -0.000058374 -0.000014344 0.000024028 0.000008076 0.000008979 0.000015965 0.000040841 -0.000000019 0.000029860 -0.000000874 -0.000054260 -0.000028103 -0.000003223 -0.000019351 0.000072256 0.000002428 0.000015827 -0.000011264 0.000032128 0.000006716 0.000010282 0.000036794 0.000040872 0.000001623 -0.000031836 -0.000035571 0.000028220 -0.000012593 0.000014942 0.000014941 -0.000023395 -0.000021869 252.18339999999984 AuxInfo=1/0/N:17,16,13,20,18,19,14,15,6,7,8,9,10,11,12,5,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,14.3,15.3,19.1/rA:44OO1NNCCCCCCC3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s4s7;s1s5;s3;s2s3;s12;s11;s11;s1;s13;s14;s15;s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000162172 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:17,16,13,20,18,19,14,15,6,7,8,9,10,11,12,5,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,14.3,15.3,19.1/rA:44OO1NNCCCCCCC3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s4s7;s1s5;s3;s2s3;s12;s11;s11;s1;s13;s14;s15;s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3732.inp" -scrdir="/scratch/" chk=000162172-Freq.chk nprocshared=12 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 000162172 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000569 0.000128 0.034952 0.010102 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.263524e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1678.0634222682 248 576 248 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:17,16,13,20,18,19,14,15,6,7,8,9,10,11,12,5,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,14.3,15.3,19.1/rA:44OO1NNCCCCCCC3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s4s7;s1s5;s3;s2s3;s12;s11;s11;s1;s13;s14;s15;s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.829117 0.000000 2.930485 2.343166 0.000000 4.689036 5.369335 4.299420 0.000000 2.457727 2.866098 1.529943 2.966334 0.000000 3.844940 2.976245 2.511922 2.474855 1.562798 0.000000 2.909794 4.385921 2.526695 2.477750 1.556330 2.528501 0.000000 4.470786 4.338242 3.905349 1.477739 2.594650 1.543733 2.941848 0.000000 3.691694 5.363525 3.904844 1.477660 2.573015 2.923381 1.544510 2.458556 0.000000 1.471907 2.975978 2.501801 3.732284 1.549145 2.559388 2.553669 3.180683 3.147109 0.000000 3.533332 3.648241 1.453938 4.947440 2.582503 3.666190 2.793968 4.927512 4.331905 3.593129 0.000000 3.578499 1.273980 1.401356 5.300412 2.544905 3.070688 3.848166 4.568349 5.098480 3.047481 2.466918 0.000000 4.661385 2.448985 2.508008 6.672351 3.936920 4.502968 5.019147 6.032189 6.409073 4.451066 2.819012 1.538852 0.000000 3.286315 4.520260 2.487205 5.684780 3.338179 4.713840 3.253980 5.818309 4.739565 3.910753 1.416189 3.392426 3.562645 0.000000 4.905024 4.457706 2.485004 5.347159 3.535929 4.207337 3.536871 5.441788 4.960891 4.806528 1.415828 3.277488 3.295833 2.451434 0.000000 1.460949 4.566726 4.230488 5.783472 3.776872 4.983103 4.291358 5.451212 4.813818 2.424790 4.879812 4.572586 5.558329 4.475520 6.281347 0.000000 5.614644 2.789872 3.835535 7.803179 5.091519 5.454030 6.353634 6.950013 7.648410 5.333628 4.343978 2.551727 1.539181 4.984722 4.793891 6.232466 0.000000 4.548774 5.834135 3.779166 6.654164 4.629256 5.934723 4.252513 6.981070 5.659717 5.277494 2.448077 4.639097 4.502524 1.412939 2.825074 5.647504 5.901269 0.000000 5.827054 5.787108 3.780194 6.371590 4.776258 5.544040 4.475726 6.673550 5.849195 5.972786 2.451461 4.557340 4.295651 2.830910 1.413332 7.163331 5.741386 2.447792 0.000000 5.683619 6.372722 4.286218 6.963635 5.226286 6.288310 4.780587 7.358907 6.161849 6.171728 2.832326 5.117449 4.814251 2.453427 2.450005 6.896981 6.237493 1.415277 1.414780 0.000000 4.614695 3.394570 2.638097 2.732081 2.164513 1.106452 2.789152 2.160640 3.324422 3.489162 3.512089 3.238180 4.444744 4.745751 3.670340 5.871919 5.486503 5.813934 4.979067 5.916056 0.000000 4.130335 2.304756 2.795029 3.432258 2.195887 1.102405 3.491660 2.186732 3.920503 2.748044 4.146803 2.820109 4.255791 5.214127 4.736426 5.073446 4.924367 6.508083 6.134583 6.902427 1.787602 0.000000 2.494842 4.823937 2.838389 3.424985 2.196746 3.496203 1.102745 3.937551 2.172184 2.739883 2.768585 4.165331 5.175794 2.710857 3.701314 3.835218 6.539635 3.618251 4.411615 4.380331 3.809655 4.347271 0.000000 3.859703 4.740242 2.685867 2.724101 2.182544 2.810488 1.104683 3.336736 2.156604 3.499654 2.589793 4.034647 5.014623 3.272664 2.881843 5.290513 6.438045 4.039665 3.734527 4.240825 2.617040 3.826077 1.789761 0.000000 4.236563 4.441716 4.331361 2.172508 2.924730 2.189928 3.415369 1.120307 2.796024 2.924302 5.470183 4.869604 6.398128 6.202118 6.194229 4.954557 7.189753 7.445474 7.441267 7.997889 3.088150 2.488807 4.232129 4.075776 0.000000 5.526330 4.826432 4.665966 2.112528 3.532546 2.168217 3.921213 1.105959 3.403429 4.177489 5.698303 5.167433 6.572512 6.718737 6.027703 6.472900 7.384192 7.851041 7.271808 8.098994 2.444745 2.525085 4.965797 4.119881 1.788332 0.000000 4.434627 6.360360 4.679133 2.111747 3.514662 3.914236 2.165700 3.403116 1.105767 4.135800 4.815605 5.969307 7.172565 5.077953 5.289503 5.537898 8.498394 5.763413 5.953735 6.173140 4.124861 4.957983 2.496472 2.441359 3.795136 4.213646 0.000000 3.301367 5.502629 4.309756 2.173964 2.882557 3.372871 2.189680 2.787715 1.119884 2.860774 4.874177 5.388400 6.762211 5.091455 5.723994 4.157115 7.899292 6.093160 6.632901 6.798840 4.044431 4.188034 2.476218 3.084398 2.660165 3.795750 1.787837 0.000000 2.116364 3.823382 3.471729 3.329192 2.191187 2.778291 2.817919 2.815470 2.818797 1.110716 4.525255 4.061465 5.517002 4.823694 5.657108 2.709837 6.351776 6.129948 6.806462 7.011648 3.812910 3.035784 3.089692 3.849061 2.253716 3.823575 3.823920 2.236906 0.000000 2.126547 2.247826 2.710665 4.484642 2.185107 2.813868 3.512383 3.613360 4.140244 1.106410 3.994860 2.702975 4.089741 4.415976 5.185997 2.655770 4.687360 5.825681 6.429842 6.701356 3.754586 2.549391 3.757711 4.336543 3.272269 4.443382 5.173946 3.868145 1.804183 0.000000 5.485905 6.294576 5.322901 1.027671 3.957192 3.391671 3.392001 2.102799 2.102034 4.556345 5.950872 6.300982 7.689788 6.634623 6.311261 6.463095 8.791412 7.553823 7.274840 7.848282 3.637899 4.249999 4.236014 3.622427 2.549067 2.405876 2.396823 2.558377 3.970131 5.299704 0.000000 5.390118 3.135949 2.817242 6.740875 4.275383 4.666324 5.183142 6.201041 6.586174 5.101072 2.827071 2.169929 1.107485 3.781345 2.789924 6.437434 2.184057 4.506870 3.716691 4.482706 4.339357 4.529862 5.433450 4.939625 6.739481 6.639678 7.264449 7.104671 6.124614 4.866249 7.752845 0.000000 4.442652 3.203621 2.732601 7.030519 4.192570 5.076070 5.066480 6.555001 6.539418 4.589064 2.617714 2.173297 1.106865 2.927704 3.252884 5.290505 2.190942 3.735501 3.995876 4.203110 5.073700 4.979377 4.986701 5.095974 6.880721 7.221585 7.212443 6.842634 5.696151 4.365319 8.054927 1.760135 0.000000 2.449950 4.411213 2.681701 5.744690 3.269110 4.783344 3.317563 5.795409 4.679622 3.387279 2.162619 3.474123 3.833485 1.095299 3.432272 3.478721 5.093187 2.197456 3.925750 3.456962 5.060037 5.204462 2.608083 3.679264 5.981568 6.778385 5.102996 4.786335 4.283562 3.886978 6.663419 4.325830 3.164329 0.000000 5.433271 4.311782 2.694400 5.159374 3.635396 3.881913 3.810073 5.129231 5.084340 5.040214 2.172738 3.287073 3.392626 3.439394 1.095970 6.820235 4.763977 3.920936 2.186049 3.447408 3.126805 4.344052 4.255577 3.064931 5.985984 5.534084 5.483122 5.929766 5.826267 5.320886 6.101664 2.691749 3.685044 4.325887 0.000000 2.133049 4.142158 4.359624 6.335231 4.102351 5.152260 4.941615 5.759979 5.547745 2.703474 5.171381 4.349685 5.255888 4.899802 6.565484 1.110466 5.670969 6.133237 7.530258 7.348281 6.059683 5.004556 4.627093 5.891000 5.221934 6.694307 6.379124 4.945206 3.113775 2.455457 7.051235 6.237358 5.068966 3.940909 7.026402 0.000000 2.066250 5.364566 4.791395 6.548943 4.522346 5.868175 4.817576 6.375440 5.422715 3.353606 5.158157 5.189972 5.964456 4.454093 6.559360 1.102075 6.671652 5.432087 7.258165 6.778710 6.674051 6.033280 4.137085 5.753396 5.944446 7.429477 5.993736 4.792125 3.691725 3.653815 7.225592 6.837669 5.498801 3.373529 7.239284 1.806880 0.000000 2.134612 5.192052 4.929278 5.630047 4.159145 5.180077 4.544202 5.333803 4.702376 2.719867 5.665502 5.345168 6.476580 5.341021 7.026908 1.111363 7.138887 6.499908 7.943301 7.718446 6.156732 5.301212 4.173035 5.621606 4.666296 6.336713 5.406249 3.843145 2.531260 3.039591 6.161375 7.321446 6.300453 4.389482 7.498677 1.804912 1.804473 0.000000 6.488434 3.884408 4.672621 8.748701 6.034457 6.442862 7.193082 7.961980 8.556923 6.335983 4.914223 3.508102 2.182919 5.447909 5.186648 7.092657 1.105455 6.151453 5.921431 6.367624 6.375674 5.965716 7.313623 7.186473 8.251908 8.383545 9.348641 8.852185 7.382194 5.739584 9.750213 2.505287 2.529045 5.647347 5.196642 6.539873 7.417518 8.054242 0.000000 5.304281 2.800235 4.114902 8.016277 5.211584 5.689567 6.537636 7.107272 7.771582 5.125494 4.753747 2.826470 2.192666 5.191066 5.459751 5.677702 1.103470 6.196693 6.423244 6.751021 5.926393 5.094338 6.634257 6.797958 7.177750 7.614565 8.666685 7.866277 6.116601 4.361654 8.983754 3.106483 2.554131 5.064800 5.546412 4.978569 6.098758 6.584077 1.794517 0.000000 6.098391 2.682134 4.148503 7.726939 5.247472 5.287855 6.602002 6.741141 7.779589 5.557654 4.861254 2.797436 2.190423 5.711878 5.189573 6.739404 1.102854 6.692718 6.253777 6.933083 5.274482 4.611864 6.955184 6.657436 7.000416 7.021632 8.681213 8.063236 6.483412 4.829611 8.676127 2.560243 3.109744 5.854857 4.929794 6.144577 7.315029 7.542852 1.796563 1.773813 0.000000 4.863346 6.619872 4.659692 7.389653 5.400253 6.803181 4.950599 7.771964 6.257606 5.827420 3.439772 5.477012 5.313579 2.175090 3.921086 5.764099 6.613545 1.096021 3.441636 2.180596 6.779390 7.372499 4.137539 4.867732 8.142492 8.700814 6.284146 6.561960 6.632589 6.398548 8.244836 5.430163 4.424358 2.533472 5.016919 6.305334 5.341340 6.613286 6.812854 6.785834 7.485925 0.000000 6.870061 6.544313 4.659420 6.930594 5.621023 6.187498 5.286682 7.273626 6.557742 6.915981 3.442796 5.352070 4.999062 3.926702 2.176647 8.228350 6.357722 3.442471 1.095805 2.181496 5.470170 6.777277 5.331183 4.411556 8.133172 7.752366 6.589882 7.431873 7.714222 7.353189 7.783860 4.234795 4.811126 5.021457 2.517003 8.581917 8.347844 8.986028 6.440134 7.149456 6.776900 4.349516 0.000000 6.653783 7.448370 5.382050 7.879968 6.293421 7.345037 5.743057 8.367840 7.050258 7.220495 3.928164 6.186245 5.776867 3.445992 3.443252 7.813990 7.138599 2.182172 2.181169 1.095838 6.933840 7.983157 5.286811 5.162947 9.024721 9.095056 6.941774 7.695663 8.035269 7.772462 8.719922 5.392710 5.113828 4.366456 4.354827 8.296983 7.598209 8.631598 7.154808 7.665905 7.862855 2.513556 2.514447 0.000000 C16H24N2O2 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 0 252.18339999999984 AuxInfo=1/0/N:17,16,13,20,18,19,14,15,6,7,8,9,10,11,12,5,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,14.3,15.3,19.1/rA:44OO1NNCCCCCCC3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s4s7;s1s5;s3;s2s3;s12;s11;s11;s1;s13;s14;s15;s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3836119 0.2816858 0.2391842 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 71368 LenC2= 13043 LenP2D= 41722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 8.75D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 244 245 245 245 245 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -882.465104654848 -882.587667515610 -0.122562860762 -882.642752267606 -0.055084751996 -882.016096370611 0.626655896995 -882.811104923117 -0.795008552505 -882.855047012597 -0.043942089481 -882.861275441368 -0.006228428771 -882.861560153590 -0.000284712222 -882.861634319141 -0.000074165550 -882.861641565235 -0.000007246094 -882.861963740634 -0.000322175399 -882.861964596865 -0.000000856231 -882.861964112964 0.000000483901 -882.861964822115 -0.000000709151 -882.861964852354 -0.000000030239 -882.861964853139 -0.000000000785 -882.861964853439 -0.000000000300 -882.861964853439 0.000000000000 -882.861964853 18 8.783526094374e+02 -5.413091966309e+03 1.973813969750e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484606156. IVT= 208030 IEndB= 208030 NGot= 2818572288 MDV= 2341685133 LenX= 2341685133 LenY= 2341623188 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484410903. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 2.43D+02 6.29D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 5.73D+01 1.88D+00. 132 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 2.46D-01 5.13D-02. 132 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 4.88D-05 6.67D-04. 69 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 7.81D-09 1.03D-05. 4 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 9.21D-13 8.25D-08. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 5.77D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 603 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.926 -20.962 188.200 3.966 -4.445 174.566 304.168 -69.958 327.961 6.257 -11.453 325.882 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3960.500S Mon Sep 4 12:35:02 2017 -18.75971 -18.71840 -14.02227 -13.97313 -9.98521 -9.94748 -9.94508 -9.93453 -9.92923 -9.91480 -9.91404 -9.91245 -9.91177 -9.91097 -9.91064 -9.90461 -9.89359 -9.88382 -9.88140 -9.87145 -0.93351 -0.92542 -0.84959 -0.81978 -0.77273 -0.72317 -0.68527 -0.67947 -0.67671 -0.66676 -0.64122 -0.59270 -0.58092 -0.55954 -0.55243 -0.55039 -0.53917 -0.49255 -0.48044 -0.46241 -0.44608 -0.43564 -0.42938 -0.41931 -0.41700 -0.40493 -0.39511 -0.39344 -0.39264 -0.38898 -0.37764 -0.37302 -0.36195 -0.35331 -0.34642 -0.33933 -0.33221 -0.32649 -0.32500 -0.31985 -0.31407 -0.30586 -0.30175 -0.29752 -0.29210 -0.28596 -0.27611 -0.27556 -0.26033 -0.23127 -0.22953 -0.20529 -0.19663 -0.18362 -0.16176 -0.04730 -0.04311 -0.01271 0.04650 0.06426 0.07643 0.08352 0.09675 0.09935 0.10369 0.10434 0.11544 0.11693 0.12479 0.12937 0.13184 0.13635 0.14060 0.14509 0.15127 0.15784 0.16161 0.16494 0.17259 0.17519 0.17695 0.17986 0.18329 0.18396 0.18725 0.19340 0.19887 0.20055 0.20521 0.20672 0.21233 0.22105 0.22193 0.22603 0.23821 0.24177 0.24469 0.25345 0.25654 0.26229 0.26937 0.27464 0.28102 0.28361 0.29150 0.29822 0.30121 0.30881 0.32202 0.32712 0.32795 0.33931 0.34277 0.35170 0.35392 0.35999 0.36439 0.36719 0.37438 0.38842 0.39219 0.39856 0.40611 0.41362 0.42129 0.42819 0.43407 0.44431 0.45020 0.45742 0.46126 0.47055 0.47827 0.48373 0.49382 0.49629 0.51394 0.52484 0.54380 0.55143 0.55964 0.56868 0.58500 0.59172 0.60612 0.61462 0.63214 0.63530 0.65947 0.66230 0.67858 0.68583 0.69488 0.70376 0.75458 0.77320 0.78646 0.82454 0.84780 0.85944 0.86574 0.88256 0.88508 0.90041 0.90787 0.91505 0.91799 0.92589 0.93802 0.96144 0.97126 0.98556 1.01138 1.02222 1.03320 1.03806 1.05166 1.06036 1.07004 1.07809 1.09826 1.10582 1.11332 1.11715 1.12182 1.13924 1.14979 1.15710 1.17852 1.18556 1.20291 1.22482 1.23093 1.25293 1.27465 1.28985 1.31672 1.33648 1.36031 1.39432 1.41595 1.43469 1.48205 1.51212 1.54738 1.59467 1.74117 1.77999 22.32312 22.45061 22.50385 22.53089 22.55738 22.56030 22.59800 22.60262 22.61368 22.64073 22.66887 22.68049 22.68634 22.68938 22.71856 22.78037 31.50460 31.59453 41.54049 41.59946 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O N 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 -0.296282 -0.304985 -0.294324 -0.270902 0.330398 -0.417323 -0.438108 -0.460421 -0.479799 -0.368202 0.354629 0.217651 -0.489783 -0.355019 -0.380003 -0.495028 -0.682673 -0.219947 -0.216582 -0.237671 0.209585 0.259659 0.246385 0.232871 0.180661 0.216469 0.216562 0.190848 0.200115 0.267790 0.262999 0.238470 0.244434 0.300346 0.254761 0.211725 0.225435 0.201874 0.205232 0.222377 0.232013 0.227450 0.228042 0.228270 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N C C C C C C C C C C C C C C C C -0.296282 -0.304985 -0.294324 -0.007903 0.330398 0.051921 0.041148 -0.063290 -0.072389 0.099703 0.354629 0.217651 -0.006878 -0.054673 -0.125242 0.144006 -0.023050 0.007503 0.011459 -0.009401 0.00000 -1.42267350e-01 -8.28426785e-01 5.95908506e-01 1.96926127e+02 -2.09624011e+01 1.88200329e+02 3.96590796e+00 -4.44527905e+00 1.74566107e+02 -8.0092 -0.0007 -0.0007 -0.0005 7.8240 10.9679 35.0921 51.3553 52.2292 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.0236 51.3242 52.2098 64.9150 71.6898 77.3418 88.0467 116.1599 124.3973 138.7470 168.3481 192.3189 216.5188 233.5364 255.4104 268.9794 280.9649 286.6145 296.2870 327.6598 369.7680 392.3543 409.1771 413.8592 430.6807 471.4856 486.8453 508.0256 526.9297 577.7481 612.7144 617.9488 634.2066 686.3762 707.3989 712.9841 764.6185 790.7742 801.5219 816.5511 859.1218 870.6907 886.3003 899.0738 923.0564 938.4261 946.5889 976.8915 984.8992 989.6902 998.8284 1000.4258 1014.9187 1025.5254 1030.3549 1057.0368 1065.0084 1072.3632 1075.4081 1078.7893 1090.9213 1116.6472 1131.3256 1147.3627 1156.2236 1170.1552 1173.8719 1178.4140 1182.5769 1210.1343 1231.4030 1244.5127 1254.9629 1266.0305 1283.8820 1309.2180 1315.6903 1317.5950 1325.7265 1342.7118 1350.5194 1370.2701 1371.6320 1389.6952 1391.2204 1434.7936 1437.2589 1441.8508 1443.3822 1447.3413 1456.6911 1464.9874 1467.4832 1468.9764 1476.6861 1477.7290 1479.3035 1486.9337 1497.6759 1574.5604 1587.7186 1605.9475 2846.1156 2854.6291 2926.6148 2955.8024 2987.8699 2994.8454 3001.4551 3004.1134 3014.2861 3028.0373 3029.5818 3033.9624 3035.8934 3085.9967 3088.8238 3089.1732 3095.1793 3102.8909 3124.1516 3131.3668 3144.0831 3153.6378 3165.1735 3453.6519 3.4870 3.0940 3.4047 3.2314 3.2429 2.6797 2.6119 3.9306 4.0615 3.3212 2.8865 1.2329 1.3523 3.6926 4.1342 2.1125 4.6154 3.1782 3.5226 2.4874 1.9886 5.7718 2.6787 2.8913 4.2225 3.5073 2.3406 3.2444 2.0925 3.1728 2.6912 5.7762 4.7985 2.6605 1.7834 2.4605 2.2986 2.6436 1.3914 1.4957 1.2466 3.1305 3.3582 2.5347 3.2293 1.5375 2.7121 2.8178 1.4999 3.7018 1.8588 1.4094 1.6589 1.8844 1.7749 6.1367 2.1346 1.5581 1.6071 2.0055 2.7396 1.4430 2.0038 2.0862 1.6408 1.0553 2.1745 1.1408 1.1709 1.2272 3.3261 1.6836 1.2027 1.3405 1.7120 1.3573 1.7215 1.2674 1.3488 1.8163 1.8908 1.6893 3.8461 1.3802 1.2460 1.8911 1.2322 1.2569 1.1194 1.1543 1.0516 1.0417 1.0847 1.0714 1.1100 1.4202 1.3948 1.0942 1.0889 6.5074 6.4003 6.1639 1.0723 1.0706 1.0340 1.0601 1.0571 1.0397 1.1022 1.0643 1.0646 1.0867 1.0970 1.0858 1.0987 1.0995 1.1016 1.0996 1.0980 1.0999 1.0847 1.0885 1.0932 1.0963 1.1016 1.0751 0.0025 0.0048 0.0055 0.0080 0.0098 0.0094 0.0119 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