Gaussian 09 GINC-KIMIK2023 CBGUSER 000219169 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.1772999999999 0 1 AuxInfo=1/0/N:18,14,11,17,7,15,16,5,6,12,13,3,4,10,9,8,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,6.3,7.3,10.3,11.3,15.3/rA:43ONCCCCCCC3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s8;s1;s10;s9;s9;s11;s12;s13;s15s16;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s11;s11;s12;s13;s14;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15737.inp" -scrdir="/scratch/" chk=000219169.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000219169 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 18 8 10 3 4 8 5 19 20 6 21 22 7 23 24 7 25 26 27 28 9 29 12 13 11 30 31 14 32 33 15 34 16 35 18 36 37 17 38 17 39 40 41 42 43 1.4417 1.4563 1.4982 1.4984 1.4929 1.5368 1.1116 1.1136 1.5388 1.1107 1.1124 1.5344 1.1047 1.1081 1.5343 1.1084 1.1047 1.1053 1.1065 1.5209 1.1184 1.4019 1.4008 1.5281 1.102 1.1037 1.5326 1.108 1.1083 1.3978 1.0881 1.3976 1.0923 1.5268 1.108 1.1081 1.3988 1.0883 1.3985 1.0884 1.0881 1.0962 1.0962 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 4 2 2 2 5 5 19 2 2 2 6 6 21 3 3 3 7 7 23 4 4 4 7 7 25 5 5 5 6 6 27 1 1 1 2 2 9 8 8 12 1 1 1 11 11 30 10 10 10 14 14 32 9 9 15 9 9 16 11 11 11 18 18 36 12 12 17 13 13 17 15 15 16 14 14 14 41 41 42 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 10 4 8 8 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 7 25 26 25 26 26 6 27 28 27 28 28 2 9 29 9 29 29 12 13 13 11 30 31 30 31 31 14 32 33 32 33 33 15 34 34 16 35 35 18 36 37 36 37 37 17 38 38 17 39 39 16 40 40 41 42 43 42 43 43 114.7261 111.6132 112.9507 112.3641 109.4961 112.3395 107.4086 110.1459 110.3634 107.0239 109.3336 108.3313 112.3636 109.5739 109.8445 107.3362 110.9702 109.6419 109.432 110.541 109.6481 106.5011 111.1335 109.3269 109.623 109.5364 110.531 106.5773 110.0906 110.1808 110.0561 110.1309 110.1018 106.2132 107.692 104.3053 108.9076 116.0399 108.1287 111.4785 119.2584 120.8526 119.8885 103.0847 108.9807 108.6644 112.876 113.0666 109.8344 111.163 109.4484 109.5393 110.6961 110.747 105.0656 119.9048 120.4021 119.6925 120.0298 119.2689 120.6936 111.5268 109.9408 109.9227 109.6656 109.6846 105.9468 120.1685 119.8707 119.9605 120.0829 119.8824 120.0346 119.9219 120.0213 120.0563 111.5972 111.6074 111.2029 107.2991 107.4518 107.4537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 10 10 10 8 8 8 4 4 4 8 8 8 3 3 3 8 8 8 3 3 3 4 4 4 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 1 1 2 2 29 29 8 8 13 13 8 8 12 12 1 1 1 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 9 9 34 34 9 9 35 35 11 11 11 36 36 36 37 37 37 12 12 38 38 13 13 39 39 1 1 1 1 1 1 2 2 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 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 10 10 10 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 2 9 29 11 30 31 5 19 20 5 19 20 6 21 22 6 21 22 1 9 29 1 9 29 7 23 24 7 23 24 7 23 24 7 25 26 7 25 26 7 25 26 6 27 28 6 27 28 6 27 28 5 27 28 5 27 28 5 27 28 12 13 12 13 12 13 15 34 15 34 16 35 16 35 14 32 33 14 32 33 14 32 33 18 36 37 18 36 37 18 36 37 17 38 17 38 17 39 17 39 41 42 43 41 42 43 41 42 43 16 40 16 40 15 40 15 40 66.2121 -169.9479 -50.8199 174.2699 54.1381 -65.5259 60.3386 -62.3787 -179.8025 -171.9113 65.3715 -52.0523 -60.1362 -179.4947 62.0969 171.7992 52.4407 -65.9677 57.9758 -58.4164 175.5135 -174.6685 68.9394 -57.1307 -57.3048 -179.7011 63.8301 66.7075 -55.6888 -172.1576 -175.3357 62.2679 -54.2009 57.1258 -63.9049 179.6056 175.7136 54.6829 -61.8066 -66.6056 172.3637 55.8742 55.0627 176.7221 -66.4788 176.9355 -61.4051 55.394 -65.9449 55.7146 172.5137 -55.0513 -176.7404 66.463 65.8562 -55.8329 -172.6295 -177.0044 61.3065 -55.4901 153.1061 -27.1475 -88.6226 91.1238 35.7382 -144.5154 179.0637 -1.2254 -0.6852 179.0257 -179.2757 1.729 0.4691 -178.5261 179.5258 56.9374 -57.7591 -63.0555 174.3561 59.6597 62.3911 -60.1973 -174.8937 -179.9469 58.1864 -58.0686 -58.0818 -179.9485 63.7966 58.0369 -63.8298 179.9152 0.367 -179.8458 -179.346 0.4412 0.0667 -179.7987 179.0474 -0.818 -59.9831 60.0686 -179.9526 62.0426 -177.9058 -57.9269 178.0011 -61.9472 58.0316 0.1688 179.9266 -179.6182 0.1396 -0.3861 179.8561 179.4791 -0.2786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 253 258 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 43 43 43 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= 12561 NPrTT= 62581 LenC2= 11317 LenP2D= 35883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.40D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00274 0.00338 0.00407 0.00421 0.00491 0.00537 0.00636 0.00728 0.00793 0.01032 0.01190 0.01531 0.02079 0.02096 0.02103 0.02109 0.02111 0.02116 0.02119 0.02122 0.02184 0.02710 0.03541 0.03557 0.03979 0.04285 0.04449 0.04781 0.04842 0.04881 0.04984 0.05308 0.05413 0.05493 0.05575 0.05667 0.05848 0.06100 0.06416 0.06643 0.07244 0.07920 0.07943 0.07972 0.08237 0.08334 0.08401 0.08455 0.08818 0.08866 0.09207 0.11144 0.11958 0.12172 0.12199 0.12353 0.13523 0.15431 0.15899 0.15967 0.15998 0.15999 0.15999 0.16002 0.16010 0.16031 0.16164 0.19527 0.20422 0.20971 0.21794 0.21891 0.21948 0.22003 0.22087 0.22831 0.23665 0.24977 0.26403 0.26972 0.27558 0.28192 0.28602 0.29016 0.29511 0.29810 0.30531 0.31682 0.31794 0.32097 0.32251 0.32380 0.32501 0.32519 0.32750 0.32776 0.32796 0.32807 0.32809 0.32819 0.32950 0.33034 0.33132 0.33172 0.33260 0.33428 0.33460 0.34107 0.34138 0.34353 0.34577 0.35002 0.35015 0.35023 0.35163 0.38682 0.40018 0.41701 0.41937 0.45506 0.45783 0.45936 0.48564 RFO step: Lambda=-6.16731991D-08. 1 2 3 0.00126046 0.00000162 0.00000000 0.00000110 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 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 D117 2.76333 2.78657 2.80389 2.79608 2.80597 2.91518 2.11263 2.08696 2.91858 2.09306 2.11675 2.92260 2.09224 2.09329 2.92262 2.09291 2.09260 2.09106 2.09797 2.89243 2.10668 2.67905 2.67808 2.89390 2.10503 2.09462 2.92268 2.09340 2.09274 2.67073 2.07427 2.66889 2.06760 2.91757 2.09633 2.09621 2.67184 2.07123 2.67456 2.07156 2.07113 2.09050 2.09062 2.08911 1.98139 1.97365 2.01700 2.01437 1.92183 1.94467 1.88135 1.90538 1.93335 1.87693 1.92815 1.89464 1.94753 1.92348 1.89616 1.87322 1.93089 1.90780 1.90361 1.92998 1.91149 1.87914 1.93187 1.89920 1.90943 1.91066 1.93097 1.88073 1.92448 1.93099 1.90555 1.92755 1.90776 1.86642 1.92277 1.86665 1.92425 2.00714 1.83877 1.90432 2.07958 2.12580 2.07696 1.87615 1.90437 1.91115 1.93355 1.94987 1.88840 1.96167 1.89982 1.90255 1.91661 1.91739 1.86307 2.10668 2.08958 2.08685 2.10085 2.07291 2.10902 1.96351 1.90895 1.91072 1.91050 1.91110 1.85596 2.09457 2.09265 2.09592 2.10081 2.09003 2.09232 2.08645 2.09802 2.09867 1.93588 1.93665 1.94586 1.87798 1.88260 1.88221 1.12044 -2.97000 -0.90168 -3.10738 1.07795 -0.98593 1.02882 -1.08803 3.13969 -2.87830 1.28804 -0.76743 -1.02258 -3.13352 1.08883 2.88334 0.77240 -1.28844 1.17311 -0.93750 -3.03494 -2.75196 1.42062 -0.67682 -0.98209 -3.11138 1.12148 1.15806 -0.97124 -3.02155 -3.06149 1.09240 -0.95792 0.96826 -1.13206 3.10051 3.06195 0.96163 -1.08899 -1.17344 3.00942 0.95880 0.95551 3.09300 -1.14070 3.07173 -1.07396 0.97552 -1.14336 0.99414 3.04362 -0.94644 -3.08595 1.14844 1.14703 -0.99249 -3.04128 -3.06603 1.07764 -0.97115 2.67338 -0.51276 -1.46881 1.62824 0.59213 -2.59401 3.08902 -0.06614 -0.00929 3.11873 -3.08995 0.08205 0.00716 -3.10402 -3.11609 1.03995 -0.98605 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0.00006 0.00001 0.00016 -0.00005 -0.00003 -0.00020 -0.00018 0.00001 0.00001 0.00016 0.00016 0.00028 0.00032 0.00023 0.00017 0.00021 0.00012 0.00030 0.00034 0.00025 -0.00017 -0.00014 -0.00015 -0.00020 -0.00018 -0.00018 -0.00014 -0.00012 -0.00013 0.00013 0.00006 0.00010 0.00003 -0.00005 -0.00004 -0.00005 -0.00004 -0.00025 -0.00029 -0.00028 -0.00024 -0.00028 -0.00027 -0.00027 -0.00031 -0.00030 -0.00001 -0.00009 0.00006 -0.00002 -0.00003 0.00005 -0.00003 0.00004 0.00023 0.00003 0.00028 0.00029 0.00011 -0.00008 -0.00003 -0.00002 -0.00005 -0.00005 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00014 -0.00002 -0.00002 -0.00004 0.00002 0.00002 -0.00004 -0.00009 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00009 -0.00033 -0.00013 -0.00019 -0.00007 -0.00015 -0.00013 0.00012 0.00008 0.00015 -0.00010 -0.00011 -0.00011 0.00009 0.00008 0.00016 0.00005 0.00006 -0.00005 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0.00010 0.00011 0.00011 0.00005 0.00006 0.00006 0.00006 0.00030 -0.00010 0.00014 0.00009 0.00033 0.00012 0.00014 -0.00012 -0.00009 -0.00017 -0.00021 0.00007 0.00003 0.00035 0.00033 0.00034 0.00021 0.00019 0.00021 0.00042 0.00040 0.00042 -0.00033 -0.00033 -0.00031 -0.00034 -0.00033 -0.00032 -0.00029 -0.00029 -0.00028 0.00011 0.00006 0.00008 0.00004 -0.00001 -0.00001 0.00003 0.00003 -0.00041 -0.00042 -0.00042 -0.00038 -0.00039 -0.00039 -0.00044 -0.00045 -0.00045 -0.00005 -0.00012 0.00000 -0.00007 0.00000 0.00007 0.00000 0.00007 2.76356 2.78660 2.80417 2.79637 2.80608 2.91510 2.11261 2.08693 2.91853 2.09301 2.11672 2.92261 2.09225 2.09329 2.92260 2.09291 2.09262 2.09106 2.09796 2.89229 2.10666 2.67903 2.67804 2.89392 2.10505 2.09458 2.92259 2.09341 2.09275 2.67070 2.07427 2.66888 2.06760 2.91756 2.09635 2.09622 2.67183 2.07122 2.67453 2.07155 2.07112 2.09050 2.09063 2.08912 1.98130 1.97333 2.01687 2.01417 1.92175 1.94452 1.88122 1.90550 1.93344 1.87708 1.92805 1.89454 1.94742 1.92357 1.89624 1.87338 1.93094 1.90786 1.90356 1.92998 1.91147 1.87911 1.93190 1.89918 1.90947 1.91065 1.93096 1.88070 1.92451 1.93097 1.90555 1.92753 1.90773 1.86644 1.92270 1.86640 1.92437 2.00731 1.83886 1.90426 2.07959 2.12577 2.07700 1.87606 1.90433 1.91109 1.93350 1.94998 1.88853 1.96168 1.89979 1.90251 1.91663 1.91740 1.86309 2.10665 2.08963 2.08683 2.10084 2.07290 2.10903 1.96351 1.90898 1.91075 1.91048 1.91110 1.85591 2.09458 2.09266 2.09591 2.10080 2.09000 2.09235 2.08646 2.09798 2.09869 1.93590 1.93665 1.94587 1.87796 1.88260 1.88220 1.12139 -2.96905 -0.90088 -3.10550 1.07996 -0.98401 1.02923 -1.08763 3.14007 -2.87871 1.28762 -0.76786 -1.02302 -3.13394 1.08835 2.88369 0.77277 -1.28813 1.17346 -0.93689 -3.03441 -2.75250 1.42034 -0.67719 -0.98226 -3.11162 1.12128 1.15773 -0.97162 -3.02191 -3.06151 1.09232 -0.95797 0.96850 -1.13181 3.10078 3.06205 0.96173 -1.08886 -1.17306 3.00982 0.95922 0.95536 3.09285 -1.14084 3.07168 -1.07402 0.97549 -1.14346 0.99403 3.04353 -0.94632 -3.08583 1.14856 1.14713 -0.99237 -3.04117 -3.06598 1.07770 -0.97109 2.67344 -0.51246 -1.46891 1.62838 0.59222 -2.59368 3.08914 -0.06601 -0.00940 3.11864 -3.09013 0.08183 0.00722 -3.10400 -3.11574 1.04028 -0.98570 -1.03662 3.11941 1.09343 1.07044 -1.05672 -3.08271 -3.13829 1.01788 -1.00924 -1.02073 3.13544 1.10832 1.02333 -1.10369 -3.13081 0.00364 3.13511 -3.12442 0.00704 0.00069 -3.13264 3.11128 -0.02206 -1.03543 1.05098 -3.13382 1.09073 -3.10604 -1.00765 3.11890 -1.07788 1.02051 0.00437 3.13582 -3.12708 0.00437 -0.00653 -3.13797 3.12679 -0.00465 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000011 0.007458 0.001260 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.175068e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 18 8 10 3 4 8 5 19 20 6 21 22 7 23 24 7 25 26 27 28 9 29 12 13 11 30 31 14 32 33 15 34 16 35 18 36 37 17 38 17 39 40 41 42 43 1.4623 1.4746 1.4838 1.4796 1.4849 1.5426 1.118 1.1044 1.5444 1.1076 1.1201 1.5466 1.1072 1.1077 1.5466 1.1075 1.1074 1.1065 1.1102 1.5306 1.1148 1.4177 1.4172 1.5314 1.1139 1.1084 1.5466 1.1078 1.1074 1.4133 1.0977 1.4123 1.0941 1.5439 1.1093 1.1093 1.4139 1.096 1.4153 1.0962 1.096 1.1062 1.1063 1.1055 -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 = -0.0001|-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 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 8 3 3 4 2 2 2 5 5 19 2 2 2 6 6 21 3 3 3 7 7 23 4 4 4 7 7 25 5 5 5 6 6 27 1 1 1 2 2 9 8 8 12 1 1 1 11 11 30 10 10 10 14 14 32 9 9 15 9 9 16 11 11 11 18 18 36 12 12 17 13 13 17 15 15 16 14 14 14 41 41 42 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 10 4 8 8 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 7 25 26 25 26 26 6 27 28 27 28 28 2 9 29 9 29 29 12 13 13 11 30 31 30 31 31 14 32 33 32 33 33 15 34 34 16 35 35 18 36 37 36 37 37 17 38 38 17 39 39 16 40 40 41 42 43 42 43 43 113.5253 113.082 115.5655 115.4147 110.1125 111.4215 107.7934 109.17 110.773 107.5403 110.4746 108.5551 111.5852 110.2074 108.6419 107.3277 110.6321 109.3091 109.0688 110.58 109.5206 107.6669 110.6878 108.8161 109.4022 109.4725 110.6367 107.7578 110.2644 110.6373 109.1799 110.4404 109.3064 106.9378 110.1665 106.9513 110.2513 115.0005 105.3538 109.1096 119.1513 121.7993 119.0011 107.4954 109.1125 109.5011 110.7841 111.7191 108.1975 112.3953 108.8514 109.0083 109.8135 109.8583 106.7463 120.7037 119.7241 119.5677 120.37 118.7688 120.8379 112.5009 109.3746 109.4764 109.4636 109.4977 106.3384 120.0101 119.9001 120.0873 120.3677 119.7496 119.8809 119.5448 120.2076 120.2451 110.9179 110.9619 111.4895 107.6004 107.8651 107.8426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 10 10 10 8 8 8 4 4 4 8 8 8 3 3 3 8 8 8 3 3 3 4 4 4 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 1 1 2 2 29 29 8 8 13 13 8 8 12 12 1 1 1 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 9 9 34 34 9 9 35 35 11 11 11 36 36 36 37 37 37 12 12 38 38 13 13 39 1 1 1 1 1 1 2 2 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 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 8 8 8 10 10 10 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 2 9 29 11 30 31 5 19 20 5 19 20 6 21 22 6 21 22 1 9 29 1 9 29 7 23 24 7 23 24 7 23 24 7 25 26 7 25 26 7 25 26 6 27 28 6 27 28 6 27 28 5 27 28 5 27 28 5 27 28 12 13 12 13 12 13 15 34 15 34 16 35 16 35 14 32 33 14 32 33 14 32 33 18 36 37 18 36 37 18 36 37 17 38 17 38 17 39 17 39 41 42 43 41 42 43 41 42 43 16 40 16 40 15 40 15 64.1964 -170.1685 -51.6624 -178.0398 61.762 -56.4896 58.9469 -62.3395 179.8909 -164.9146 73.799 -43.9706 -58.5893 -179.5374 62.3855 165.2032 44.2551 -73.822 67.2141 -53.7148 -173.889 -157.6756 81.3955 -38.7787 -56.2695 -178.2691 64.2563 66.3519 -55.6477 -173.1223 -175.4107 62.5897 -54.8849 55.4772 -64.8622 177.6459 175.4366 55.0972 -62.3947 -67.2334 172.4272 54.9353 54.7465 177.216 -65.3575 175.9972 -61.5333 55.8932 -65.5096 56.9599 174.3864 -54.227 -176.8122 65.8008 65.72 -56.8652 -174.2522 -175.6705 61.7443 -55.6427 153.1732 -29.379 -84.1566 93.2912 33.9266 -148.6255 176.9878 -3.7897 -0.5322 178.6903 -177.0414 4.701 0.4102 -177.8475 -178.5389 59.585 -56.4963 -59.4059 178.718 62.6367 61.3074 -60.5688 -176.65 -179.792 58.3389 -57.8072 -58.4644 179.6664 63.5203 58.6491 -63.2201 -179.3662 0.2026 179.6247 -179.0211 0.401 0.0399 -179.4864 178.2611 -1.2652 -59.3027 60.2407 -179.5303 62.516 -177.9406 -57.7116 178.7247 -61.732 58.497 0.2528 179.6757 -179.1681 0.2548 -0.3739 -179.7965 179.1518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1772999999999 AuxInfo=1/0/N:18,14,11,17,7,15,16,5,6,12,13,3,4,10,9,8,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,6.3,7.3,10.3,11.3,15.3/rA:43ONCCCCCCC3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s8;s1;s10;s9;s9;s11;s12;s13;s15s16;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s11;s11;s12;s13;s14;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.369743 0.000000 2.847286 1.498249 0.000000 3.721993 1.498437 2.478695 0.000000 4.187001 2.478589 1.536803 2.934501 0.000000 4.834244 2.477919 2.930318 1.538828 2.515096 0.000000 5.122567 2.923812 2.530618 2.534634 1.534413 1.534254 0.000000 1.441732 1.492935 2.493597 2.485264 3.828499 3.823430 4.359513 0.000000 2.339946 2.556480 3.054516 3.143826 4.516553 4.578427 4.932995 1.520905 0.000000 1.456303 2.920261 3.519500 4.258414 4.494385 5.103296 5.490668 2.440462 3.694521 0.000000 2.337411 4.272667 4.522967 5.693481 5.489791 6.503071 6.690883 3.687087 4.630953 1.528093 0.000000 3.613917 3.376999 4.060153 3.358105 5.361335 4.843431 5.408130 2.522392 1.401855 4.847717 5.881325 0.000000 2.672973 3.418789 3.336424 4.230504 4.839883 5.503621 5.508877 2.541799 1.400843 4.126431 4.662363 2.425843 0.000000 3.731361 5.330163 5.632099 6.679113 6.326064 7.288439 7.521637 4.944561 6.054536 2.524894 1.532639 7.251069 6.181627 0.000000 4.720112 4.619602 5.032473 4.537976 6.320692 5.928426 6.324848 3.810680 2.423405 6.056821 6.927609 1.397795 2.796839 8.367295 0.000000 4.046394 4.652029 4.472943 5.217811 5.888774 6.480771 6.414459 3.824183 2.423914 5.497208 5.928795 2.798875 1.397631 7.460277 2.421597 0.000000 4.894555 5.144899 5.205468 5.345220 6.551753 6.664702 6.778859 4.320441 2.799688 6.330111 6.950150 2.423990 2.422534 8.461029 1.398817 1.398504 0.000000 4.865388 6.673244 6.796643 8.079913 7.506140 8.702963 8.807833 6.204524 7.133858 3.884561 2.529332 8.373513 7.026979 1.526831 9.369821 8.189622 9.290636 0.000000 3.329838 2.178624 1.111583 2.789958 2.184968 3.377287 2.838014 2.834348 2.804756 4.312327 5.220597 3.672858 2.858350 6.469514 4.393906 3.744848 4.424893 7.545665 0.000000 2.398685 2.117363 1.113607 3.422097 2.189274 3.925873 3.498936 2.654767 3.267543 2.986352 3.689321 4.510356 3.238547 4.823100 5.450877 4.460264 5.431625 5.861639 1.789011 0.000000 3.961147 2.127391 3.427388 1.110679 3.926768 2.178716 3.493089 2.660680 3.427001 4.341831 5.846605 3.402754 4.709019 6.739682 4.666566 5.689611 5.672563 8.193899 3.794921 4.232923 0.000000 4.151045 2.179725 2.788513 1.112409 3.378530 2.183496 2.837729 2.829562 2.910993 4.974255 6.326513 2.821446 3.923520 7.457916 3.779385 4.661593 4.600917 8.792877 2.639820 3.788760 1.790916 0.000000 4.838492 3.437348 2.173362 3.935183 1.104713 3.481535 2.182739 4.650305 5.145975 5.205446 5.985830 6.041486 5.200235 6.822021 6.847906 6.123388 6.884684 7.852728 2.489193 2.536046 4.974382 4.199642 0.000000 4.252464 2.751568 2.173154 3.357769 1.108058 2.804242 2.173842 4.089545 5.068716 4.186991 5.147749 5.991020 5.463311 5.744098 7.076706 6.639255 7.361043 6.951839 3.094790 2.482577 4.159741 4.067251 1.773005 0.000000 4.918748 2.749646 3.352606 2.173824 2.801949 1.108395 2.172517 4.083649 5.125946 4.862673 6.262896 5.508907 6.085774 6.834722 6.711175 7.193679 7.466280 8.285249 4.064809 4.157556 2.472203 3.093807 3.815986 2.635757 0.000000 5.786028 3.436953 3.931094 2.174874 3.481487 1.104681 2.182448 4.643733 5.240236 6.096702 7.534834 5.234807 6.235685 8.313715 6.215155 7.080152 7.070149 9.751668 4.198768 4.973362 2.521126 2.487633 4.334055 3.817900 1.774130 0.000000 6.074180 3.913776 3.491133 3.494251 2.178604 2.177828 1.105310 5.386097 6.031561 6.283640 7.443887 6.495745 6.585209 8.127689 7.402070 7.484012 7.854773 9.399716 3.848262 4.340663 4.331287 3.847143 2.534667 2.486342 2.484593 2.532966 0.000000 5.506642 3.378020 2.831896 2.836601 2.177869 2.178312 1.106451 4.646252 4.877537 6.117308 7.283046 5.199242 5.346176 8.258776 5.907288 6.040721 6.294556 9.498957 2.689884 3.856338 3.852164 2.690207 2.495184 3.089943 3.089604 2.496171 1.768864 0.000000 2.091478 2.125703 3.440654 2.695259 4.595392 4.060043 4.925205 1.118361 2.193052 2.631485 3.975881 2.711769 3.403472 5.052289 4.080978 4.569054 4.840491 6.388092 3.850667 3.659278 2.387250 3.158918 5.526414 4.717914 4.170675 4.749937 5.896487 5.289654 0.000000 2.092646 3.283943 4.235903 4.369825 5.173369 5.286719 5.951626 2.654726 3.960884 1.101999 2.204247 4.883635 4.647747 2.838603 6.156443 5.970560 6.620182 4.251350 5.011348 3.907551 4.168192 5.135399 6.007787 4.835727 4.961489 6.175674 6.737581 6.605299 2.358247 0.000000 2.089936 2.605760 3.067365 3.921678 3.719297 4.460872 4.752163 2.737566 4.117023 1.103730 2.207920 5.259177 4.592027 2.836940 6.513555 5.989154 6.823178 4.251113 4.044747 2.606658 4.131073 4.768244 4.450828 3.231985 4.097969 5.501221 5.430749 5.505537 3.029021 1.804997 0.000000 2.538681 4.369134 4.242125 5.859625 5.177183 6.587622 6.520966 3.938129 4.699659 2.165707 1.108024 6.053409 4.451690 2.185641 6.991175 5.663416 6.828133 2.776258 4.856710 3.242448 6.208803 6.404562 5.483181 4.912349 6.442897 7.659155 7.255230 7.043900 4.494308 3.105053 2.548442 0.000000 2.547197 4.795976 5.132707 6.162109 6.278687 7.158346 7.419356 3.886459 4.573189 2.167049 1.108255 5.743927 4.516018 2.186461 6.674682 5.652957 6.638289 2.776790 5.671716 4.336675 6.233382 6.677863 6.779458 6.061429 7.008376 8.144609 8.254443 7.913584 4.086176 2.542830 3.109554 1.759064 0.000000 4.004965 3.425445 4.410136 3.064378 5.550978 4.539443 5.385664 2.723768 2.166302 5.016751 6.216388 1.088057 3.414722 7.460857 2.155092 3.886864 3.407352 8.693376 4.196177 4.984674 2.791153 2.629017 6.364474 6.090528 5.137323 4.788305 6.421581 5.266188 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5.918116 5.808075 2.772974 2.167492 3.830476 4.239534 3.428790 1.094128 5.777004 3.920269 2.185400 3.449067 6.579833 3.241376 2.673158 5.267716 4.827090 5.030636 5.126325 6.265966 6.822705 6.804442 5.856288 3.741028 4.530480 4.306127 3.935628 4.141783 4.335411 0.000000 4.124997 5.611875 6.362195 6.577730 6.889127 7.106017 7.740383 5.163254 6.410291 2.790127 2.181971 7.465289 6.829988 1.109333 8.702691 8.160863 9.014843 2.180749 7.327313 5.897367 6.297735 7.529163 7.646888 6.170162 6.425268 7.980907 8.275220 8.590745 5.050330 2.591514 3.178588 3.099570 2.538832 7.468966 6.275993 0.000000 4.139535 5.181454 5.619824 6.214968 5.831985 6.433987 6.800578 5.158761 6.488186 2.787513 2.183238 7.667143 6.816239 1.109267 8.922060 8.199335 9.160390 2.181142 6.679454 5.117956 6.186660 7.219874 6.471840 4.959898 5.687325 7.388273 7.185992 7.732678 5.313025 3.142459 2.621208 2.541847 3.100524 7.736305 6.143023 1.775788 0.000000 5.798718 5.378524 5.796078 5.241522 7.065314 6.602549 7.007210 4.719907 3.450559 7.056562 8.165222 2.177857 3.922528 9.524997 1.096046 3.439890 2.180394 10.693893 5.114251 6.202260 5.307554 4.433806 7.553198 7.840208 7.409222 6.790388 8.066008 6.499084 4.764461 7.056556 7.407023 8.344251 8.008196 2.501311 5.016145 9.549957 9.832378 0.000000 4.822859 5.503123 5.114317 6.384297 6.516070 7.578704 7.342077 4.749421 3.445556 6.271328 6.666939 3.914819 2.175502 8.213274 3.438429 1.096222 2.179619 8.901027 4.522649 4.739931 6.887963 5.996638 6.571778 7.157452 8.180335 8.297220 8.363706 7.029615 5.545834 6.825633 6.767027 6.355596 6.379172 5.012301 2.517250 8.660861 8.644745 4.347005 0.000000 6.097280 6.205035 6.129196 6.563452 7.495014 7.860262 7.851880 5.469555 3.940311 7.548885 8.300948 3.442908 3.446507 9.811195 2.181639 2.183341 1.095992 10.719189 5.322831 6.180806 6.907378 5.846500 7.689735 8.301183 8.649265 8.287215 8.910600 7.309989 5.930653 7.830563 8.003124 8.220222 8.018014 4.345943 4.356658 10.051978 10.214181 2.514778 2.513512 0.000000 5.134693 7.123160 7.499118 8.363082 8.140066 8.973465 9.300297 6.510849 7.419852 4.255233 2.829613 8.643552 7.360773 2.197049 9.662901 8.530763 9.617114 1.106245 8.362413 6.712763 8.279370 9.193391 8.645071 7.471771 8.413081 9.961690 9.863185 10.068692 6.695054 4.474479 4.833903 3.161047 2.616751 8.929071 6.557447 2.548219 3.107038 10.618563 8.728015 10.544813 0.000000 5.154289 6.793108 6.884024 8.083776 7.267504 8.451435 8.533823 6.514084 7.496048 4.258734 2.837684 8.827263 7.358119 2.197654 9.870773 8.578521 9.764469 1.106308 7.805668 6.043874 8.198281 8.945864 7.625518 6.506659 7.862566 9.493518 8.966921 9.348304 6.901821 4.819694 4.488844 2.623336 3.175708 9.161660 6.440485 3.107084 2.544257 10.883003 8.723523 10.710806 1.785448 0.000000 5.942390 7.501648 7.880365 8.620107 8.206316 8.948947 9.282426 7.194398 8.338128 4.754803 3.534824 9.554892 8.441166 2.203711 10.703875 9.719230 10.782252 1.105511 8.872816 7.197024 8.526799 9.577475 8.726561 7.354494 8.212322 9.902374 9.666217 10.183341 7.321126 4.944554 4.974451 3.826047 3.823789 9.714279 7.647226 2.525523 2.530970 11.642775 9.993021 11.770706 1.787817 1.787612 0.000000 0.4304925 0.2585009 0.1845141 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= 223 223 223 223 223 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 12561 NPrTT= 62581 LenC2= 11258 LenP2D= 35623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.01D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 222 222 222 222 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -753.254325560877 -753.369222825646 -0.114897264769 -753.615653358093 -0.246430532447 -753.617782717235 -0.002129359143 -753.623834962921 -0.006052245685 -753.624253872399 -0.000418909479 -753.624275800176 -0.000021927776 -753.624280227573 -0.000004427397 -753.624242121466 0.000038106107 -753.624242705573 -0.000000584108 -753.624242635966 0.000000069607 -753.624242802373 -0.000000166407 -753.624242806119 -0.000000003746 -753.624242806707 -0.000000000588 -753.624242806752 -0.000000000044 -753.624242806729 0.000000000023 -753.624242807 16 7.501304576837e+02 -4.461210479532e+03 1.603091503949e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206071. IVT= 180096 IEndB= 180096 NGot= 939524096 MDV= 586481106 LenX= 586481106 LenY= 586427765 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.71089939e-02 -4.40689638e-01 1.61096397e-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 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 0.000479844 0.007279760 0.000050607 0.014036311 -0.000419672 0.002020949 -0.010088437 0.000955680 0.000693712 -0.010365322 -0.002153860 0.002584945 -0.003095538 0.000148574 -0.003793076 0.001682755 -0.002545369 0.005751088 0.001005417 -0.006050402 -0.001860952 -0.006421238 0.001387950 -0.004981516 -0.005684510 -0.008480831 0.010591656 0.002185416 0.006568740 -0.012566636 -0.002802054 -0.003178731 0.004202436 0.001534092 -0.001811464 0.003187858 -0.006779137 -0.000553982 -0.009403538 -0.001589873 -0.000995660 0.000304747 0.008875438 0.001259062 0.005779593 -0.001607549 0.002986535 -0.007757832 0.008500393 0.006321479 -0.002557357 -0.005900751 -0.000329350 0.000225341 0.003266819 0.000028444 0.000314370 0.005003292 -0.002035405 0.002598337 -0.000207709 0.001039158 -0.001762115 0.001849991 0.000729970 -0.002300953 0.000785884 0.000877643 -0.002066655 0.000240441 0.000833904 0.001428402 -0.000402177 0.001649370 -0.000610183 0.002313661 -0.000192232 0.000839632 -0.000023467 -0.001387983 -0.000097971 0.001512079 0.002127082 -0.000338910 0.006009442 -0.003667399 -0.001849249 -0.003803818 -0.000824454 0.006095423 -0.004051933 -0.003037720 0.001879279 0.000073362 -0.003117360 0.000450804 -0.000002931 -0.001328201 0.002646213 -0.000540868 -0.002789481 0.005322059 -0.000778606 0.000285090 0.000719382 0.000421079 0.000540071 0.000829823 0.000422495 -0.000658719 -0.000555590 0.004335844 0.000985427 0.003070701 -0.000341831 0.002614172 -0.004472704 0.004062189 0.003454909 -0.001411268 0.001124127 0.006112704 0.002080259 0.001422842 -0.000986735 -0.006411206 -0.006655461 -0.001640715 0.001130097 0.014036311 0.004039174 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -753.632314671759 -753.632329567200 -0.000014895441 -753.632329443399 0.000000123800 -753.632329637496 -0.000000194096 -753.632329640081 -0.000000002585 -753.632329641273 -0.000000001192 -753.632329641327 -0.000000000054 -753.632329641350 -0.000000000023 -753.632329641 8 7.495958296529e+02 -4.431104552021e+03 1.588323894399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206071. IVT= 180096 IEndB= 180096 NGot= 939524096 MDV= 586481106 LenX= 586481106 LenY= 586427765 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= 26565 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 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 -18.752135 -13.984838 -9.970353 -9.926821 -9.916407 -9.906821 -9.904995 -9.901478 -9.900368 -9.900200 -9.899502 -9.894336 -9.889804 -9.888689 -9.887934 -9.885942 -9.883434 -9.878764 -0.928986 -0.831513 -0.768997 -0.720212 -0.707847 -0.679979 -0.675634 -0.667048 -0.644338 -0.603954 -0.563758 -0.558050 -0.543420 -0.534686 -0.515329 -0.511373 -0.485094 -0.457085 -0.443524 -0.435505 -0.416056 -0.410825 -0.398519 -0.393650 -0.384461 -0.377712 -0.375983 -0.370210 -0.365236 -0.361035 -0.355577 -0.348145 -0.338587 -0.328966 -0.315221 -0.308406 -0.305542 -0.297649 -0.294431 -0.289128 -0.284786 -0.280239 -0.276051 -0.273021 -0.269867 -0.253160 -0.219793 -0.216788 -0.203459 -0.164044 -0.032870 -0.031189 0.065678 0.086941 0.089713 0.091821 0.096615 0.099776 0.105538 0.108747 0.111120 0.125654 0.129868 0.132800 0.134179 0.140109 0.142537 0.149969 0.152611 0.154708 0.159634 0.165775 0.166862 0.171808 0.178232 0.181752 0.186738 0.193409 0.197270 0.199453 0.201672 0.204120 0.209279 0.212944 0.218355 0.221154 0.226021 0.233575 0.238445 0.244156 0.249053 0.254724 0.260890 0.269886 0.275091 0.280498 0.284195 0.292448 0.297903 0.303437 0.304696 0.312467 0.313735 0.319010 0.327523 0.334135 0.343782 0.349335 0.357091 0.361973 0.366826 0.375375 0.377335 0.381990 0.393583 0.399756 0.405168 0.413939 0.416010 0.422233 0.427414 0.434040 0.436254 0.449832 0.463052 0.467390 0.470540 0.483128 0.486945 0.494937 0.509189 0.520513 0.528535 0.538337 0.549550 0.582036 0.595674 0.614571 0.624751 0.649272 0.658791 0.681366 0.691708 0.723989 0.737764 0.765440 0.803580 0.831266 0.845592 0.860385 0.872338 0.895717 0.901678 0.914991 0.932617 0.944253 0.949633 0.970008 0.975276 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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 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 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 1.13238 0.85933 0.93943 0.93957 0.93946 1.22616 1.24761 0.16558 0.41848 0.42940 1.15936 0.83089 0.82635 0.74065 1.16750 0.93982 0.91839 0.35457 0.11133 0.02413 1.17431 0.81421 0.73048 0.63510 0.93917 0.90482 0.79230 0.21214 0.08505 0.06075 1.17433 0.81422 0.73133 0.63180 0.88573 0.86148 0.88238 0.17840 0.06701 0.14137 1.17429 0.81422 0.72317 0.62712 0.90172 0.85441 0.90175 0.17607 0.05801 0.16820 1.17430 0.81422 0.72394 0.62318 0.92055 0.86163 0.87433 0.19170 0.08168 0.11618 1.17431 0.81428 0.72413 0.61473 0.89591 0.90164 0.85513 0.16263 0.19410 0.06648 1.17446 0.81392 0.73997 0.64335 0.78704 0.81697 0.92206 0.03771 0.04397 0.20975 1.17439 0.81391 0.75594 0.40665 0.88740 0.81554 0.88364 -0.10286 0.06290 -0.14952 1.17442 0.81412 0.74441 0.61086 0.75595 0.91632 0.90763 0.00755 0.15570 0.14979 1.17429 0.81422 0.72641 0.61063 0.85461 0.90600 0.90305 0.05022 0.17134 0.17036 1.17438 0.81404 0.75057 0.55517 0.89260 0.82784 0.89419 0.08180 0.20568 0.22030 1.17438 0.81400 0.75305 0.55330 0.91856 0.81439 0.87987 0.15052 0.14515 0.16015 1.17430 0.81432 0.72421 0.60497 0.85154 0.89950 0.89930 0.05705 0.16011 0.15882 1.17441 0.81413 0.75399 0.52748 0.90367 0.81644 0.88423 0.15321 0.13739 0.07996 1.17442 0.81412 0.75379 0.53099 0.88876 0.82316 0.89154 0.00047 0.19509 0.17003 1.17442 0.81417 0.75475 0.53448 0.90232 0.82489 0.87496 0.11487 0.19755 0.04930 1.17426 0.81437 0.72527 0.68379 0.88696 0.90760 0.90464 0.17233 0.21202 0.20785 0.51103 0.29408 0.51527 0.25648 0.51694 0.28258 0.51162 0.30135 0.51368 0.29405 0.51237 0.28814 0.51231 0.28816 0.51371 0.29529 0.51562 0.27058 0.51275 0.29548 0.51653 0.28775 0.51556 0.30979 0.51203 0.27806 0.51200 0.28883 0.51189 0.28353 0.51696 0.25563 0.51296 0.22276 0.51388 0.29433 0.51388 0.29350 0.51658 0.26010 0.51642 0.26090 0.51621 0.25804 0.51074 0.27747 0.51082 0.27830 0.51138 0.27371 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 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 -0.297389 -0.073001 -0.348340 -0.368053 -0.398951 -0.381702 -0.403338 -0.189207 0.452017 -0.236756 -0.381134 -0.416580 -0.363374 -0.344124 -0.244896 -0.242372 -0.241709 -0.689091 0.194891 0.228252 0.200475 0.187028 0.192267 0.199492 0.199525 0.191000 0.213807 0.191765 0.195720 0.174649 0.209910 0.199175 0.204586 0.227417 0.264277 0.191799 0.192627 0.223324 0.222680 0.225756 0.211788 0.210875 0.214913 0.00000 7.35045979e-02 -5.86996844e-01 2.17998926e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1868 -1.4920 0.5541 1.6025 -104.5445 -111.2852 -105.4660 1.8431 0.7797 -2.3937 2.5540 -4.1866 1.6326 1.8431 0.7797 -2.3937 38.9560 -4.0736 11.2150 21.3806 18.4497 14.6542 14.0274 7.2823 -10.5775 -7.2034 -4974.9772 -2866.4955 -675.0249 21.0171 23.8031 -70.4491 -20.8319 19.0314 10.4581 -1261.4905 -948.0741 -574.1058 6.4216 -26.6776 -19.9062 0 -753.6323296 4.784E-9 1.952E-5 1.8988585,-3.112652,1.2137935,1.3703299,0.5797086,-1.7796381 C01 [X(C16H25N1O1)] 0.0735046 -0.5869968 0.2179989 @ -0.000020188 0.000042731 -0.000048323 -0.000078727 0.000012752 0.000001522 0.000031984 -0.000022791 -0.000088263 0.000049972 -0.000031005 0.000067923 -0.000009508 0.000015002 -0.000008663 -0.000003791 0.000001842 0.000007492 0.000008127 -0.000015595 -0.000001853 0.000074705 0.000026703 0.000036402 -0.000046385 -0.000026451 0.000018929 -0.000027762 -0.000036693 0.000000575 0.000011047 0.000023764 -0.000009999 -0.000004164 0.000016997 -0.000017244 0.000019869 0.000005132 0.000001307 0.000026954 -0.000004976 0.000003514 -0.000011262 -0.000006905 -0.000009670 -0.000002639 -0.000009006 0.000009396 -0.000012778 -0.000010193 -0.000003960 -0.000012817 0.000008223 0.000000583 0.000000799 -0.000007181 0.000019704 -0.000010369 -0.000004776 0.000018367 -0.000004558 0.000003210 -0.000020937 0.000003287 0.000004682 -0.000013450 0.000000808 -0.000008117 0.000005443 0.000003771 0.000002265 0.000007143 0.000000219 0.000005404 -0.000001241 0.000003085 -0.000002112 -0.000003696 -0.000005934 0.000005372 0.000008752 -0.000005806 0.000005723 0.000005992 0.000018820 -0.000003993 -0.000002045 0.000002424 0.000010688 0.000010181 0.000014254 0.000012706 0.000008777 -0.000002280 -0.000007490 -0.000001121 -0.000004154 -0.000002586 0.000001016 -0.000001189 0.000002843 -0.000001013 -0.000004841 0.000001510 -0.000003455 -0.000003146 0.000002735 0.000002833 -0.000002349 0.000000831 0.000004250 -0.000002989 -0.000001015 -0.000007140 -0.000002734 -0.000006429 -0.000001725 -0.000003435 -0.000003410 -0.000000330 0.000001314 -0.000002874 -0.000000658 0.000004036 0.000002745 0.000003630 0.000008328 -0.000000261 0.000001054 222.1772999999999 AuxInfo=1/0/N:18,14,11,17,7,15,16,5,6,12,13,3,4,10,9,8,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,6.3,7.3,10.3,11.3,15.3/rA:43ONCCCCCCC3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s8;s1;s10;s9;s9;s11;s12;s13;s15s16;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s11;s11;s12;s13;s14;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000219169 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:18,14,11,17,7,15,16,5,6,12,13,3,4,10,9,8,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,6.3,7.3,10.3,11.3,15.3/rA:43ONCCCCCCC3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s8;s1;s10;s9;s9;s11;s12;s13;s15s16;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s11;s11;s12;s13;s14;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5986.inp" -scrdir="/scratch/" chk=000219169-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000219169 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000196 0.000058 0.061057 0.018303 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.404547e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1339.5524609812 230 532 230 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 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 0 222.1772999999999 AuxInfo=1/0/N:18,14,11,17,7,15,16,5,6,12,13,3,4,10,9,8,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,6.3,7.3,10.3,11.3,15.3/rA:43ONCCCCCCC3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s8;s1;s10;s9;s9;s11;s12;s13;s15s16;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s11;s11;s12;s13;s14;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.416651 0.000000 3.027495 1.483754 0.000000 3.734890 1.479620 2.472287 0.000000 4.269434 2.481016 1.542648 2.940637 0.000000 4.817793 2.484608 2.943834 1.544447 2.537849 0.000000 5.192139 2.923216 2.540277 2.542619 1.546572 1.546582 0.000000 1.462294 1.484856 2.511541 2.505963 3.832559 3.834667 4.385088 0.000000 2.405451 2.543342 3.033541 3.287925 4.534314 4.714894 5.049588 1.530607 0.000000 1.474590 2.949238 3.714420 4.122525 4.552928 4.910625 5.437859 2.456439 3.756088 0.000000 2.424317 4.298869 4.732688 5.581575 5.495621 6.270384 6.602436 3.766775 4.814881 1.531388 0.000000 3.686439 3.334657 3.957657 3.487221 5.325861 4.976787 5.473975 2.542959 1.417694 4.902725 6.076699 0.000000 2.789488 3.447666 3.388794 4.430303 4.915751 5.704326 5.714210 2.576276 1.417179 4.262520 4.945154 2.442623 0.000000 3.823265 5.344340 5.853597 6.466974 6.330368 6.927615 7.347905 5.008466 6.216341 2.557718 1.546617 7.406052 6.464399 0.000000 4.830659 4.590570 4.929531 4.710136 6.292380 6.115312 6.432194 3.851029 2.460352 6.156604 7.199100 1.413291 2.826532 8.603453 0.000000 4.182149 4.671046 4.483539 5.444179 5.948055 6.720088 6.637383 3.869560 2.454969 5.656486 6.269451 2.818649 1.412314 7.804098 2.444514 0.000000 5.033315 5.144602 5.152609 5.565228 6.567667 6.902428 6.960919 4.373650 2.844324 6.476826 7.285921 2.448521 2.453326 8.782491 1.413874 1.415318 0.000000 4.993448 6.707637 7.035378 7.915954 7.494399 8.358704 8.641036 6.315879 7.374810 3.934699 2.569696 8.628347 7.397533 1.543914 9.729870 8.653447 9.745495 0.000000 3.645658 2.159399 1.117957 2.780669 2.182251 3.376860 2.830098 2.917996 2.872762 4.597323 5.606865 3.565834 3.084340 6.835850 4.286872 3.893671 4.429116 7.979964 0.000000 2.594545 2.103006 1.104369 3.404040 2.192682 3.934231 3.505350 2.633257 3.119359 3.328683 4.048119 4.313902 3.101902 5.259496 5.224501 4.275759 5.211523 6.290886 1.792663 0.000000 3.870752 2.111649 3.414449 1.107601 3.933773 2.189491 3.505682 2.642263 3.545843 4.078002 5.604494 3.571824 4.857255 6.375337 4.879861 5.884961 5.899900 7.881513 3.778902 4.206557 0.000000 4.288241 2.159496 2.783482 1.120135 3.379998 2.178534 2.833434 2.915608 3.157653 4.955411 6.384433 3.000849 4.262323 7.401802 4.016883 5.028847 4.930840 8.814501 2.624162 3.772445 1.794578 0.000000 4.976549 3.434333 2.176028 3.939335 1.107164 3.505360 2.195791 4.661348 5.146741 5.355294 6.111173 5.962920 5.268331 6.974691 6.761612 6.156745 6.849499 7.995063 2.478132 2.540983 4.979264 4.194509 0.000000 4.214132 2.757028 2.173333 3.353301 1.107723 2.820160 2.182621 4.046295 5.028576 4.141899 4.965174 5.944085 5.437707 5.584703 7.031201 6.607200 7.324187 6.729410 3.093006 2.488229 4.158339 4.062342 1.788089 0.000000 4.795802 2.763772 3.362250 2.171474 2.821156 1.107520 2.181858 4.052043 5.202371 4.552522 5.849419 5.622091 6.193071 6.284903 6.868642 7.342454 7.641553 7.722946 4.064225 4.166230 2.479960 3.088320 3.841001 2.651573 0.000000 5.770675 3.436526 3.939392 2.178953 3.505805 1.107356 2.196668 4.661285 5.414122 5.872278 7.279918 5.415196 6.487618 7.890177 6.471150 7.391773 7.388185 9.352366 4.186154 4.976894 2.536086 2.469456 4.359240 3.842203 1.789118 0.000000 6.114869 3.923906 3.506318 3.506850 2.196055 2.193554 1.106543 5.405598 6.143297 6.192737 7.277574 6.572454 6.776928 7.861245 7.521593 7.700713 8.041478 9.113629 3.841766 4.357459 4.353179 3.843055 2.555900 2.510850 2.506394 2.555266 0.000000 5.635706 3.346016 2.819196 2.827054 2.180048 2.181698 1.110196 4.678999 5.017317 6.121597 7.310642 5.247437 5.617554 8.196462 6.009112 6.334798 6.513866 9.477741 2.652317 3.839241 3.846164 2.661478 2.499450 3.094123 3.094594 2.500840 1.781227 0.000000 2.123590 2.079467 3.415651 2.556192 4.554809 3.941135 4.838405 1.114808 2.168590 2.665592 4.089603 2.677012 3.421809 5.135557 4.070264 4.591491 4.855973 6.531538 3.827464 3.673138 2.205172 3.036305 5.495149 4.681511 4.062187 4.605729 5.815531 5.173098 0.000000 2.119179 3.386248 4.455539 4.267725 5.290398 5.139988 5.941386 2.727820 4.038842 1.113936 2.190125 4.958203 4.774777 2.818396 6.262056 6.114481 6.759512 4.255596 5.279222 4.252998 3.926985 5.114590 6.195271 4.897017 4.730615 5.972850 6.697906 6.620534 2.461510 0.000000 2.119971 2.575901 3.264452 3.659858 3.773571 4.140507 4.619639 2.690555 4.129372 1.108426 2.197736 5.229920 4.718180 2.845399 6.533714 6.128849 6.918227 4.276753 4.290197 3.034016 3.734192 4.619145 4.626392 3.208294 3.654108 5.137297 5.266153 5.426171 2.950693 1.800180 0.000000 2.650525 4.365877 4.438411 5.761623 5.131454 6.348437 6.415721 4.016322 4.922672 2.160698 1.107779 6.286194 4.806502 2.186479 7.318651 6.091033 7.239624 2.807256 5.288826 3.578215 5.990061 6.505851 5.570941 4.615987 5.994901 7.418001 7.055238 7.092111 4.593992 3.096151 2.527100 0.000000 2.627277 4.867474 5.347197 6.148957 6.306836 7.026546 7.403376 4.020526 4.818730 2.162471 1.107431 6.036887 4.826633 2.186793 7.048599 6.040008 7.054596 2.809266 6.086495 4.625602 6.101775 6.845461 6.901514 5.896937 6.696744 8.005988 8.160797 8.017985 4.284789 2.531902 3.099960 1.777789 0.000000 4.048205 3.367239 4.284379 3.122888 5.487194 4.613026 5.382371 2.735568 2.181250 5.025971 6.349041 1.097658 3.438705 7.537000 2.175600 3.916186 3.440140 8.864631 4.023062 4.811002 2.934029 2.657274 6.256597 6.047104 5.232029 4.891723 6.438710 5.208378 2.460769 4.888160 5.266752 6.692877 6.379731 0.000000 2.439390 3.553229 3.302358 4.790286 4.757286 5.918117 5.808076 2.772974 2.167492 3.830477 4.239535 3.428791 1.094128 5.777005 3.920269 2.185399 3.449067 6.579834 3.241376 2.673159 5.267717 4.827091 5.030637 5.126325 6.265966 6.822705 6.804443 5.856289 3.741028 4.530480 4.306128 3.935628 4.141784 4.335411 0.000000 4.124996 5.611875 6.362194 6.577730 6.889127 7.106017 7.740384 5.163254 6.410291 2.790126 2.181970 7.465289 6.829988 1.109332 8.702691 8.160863 9.014843 2.180749 7.327313 5.897367 6.297735 7.529164 7.646888 6.170162 6.425268 7.980906 8.275220 8.590745 5.050329 2.591514 3.178587 3.099571 2.538832 7.468965 6.275993 0.000000 4.139534 5.181454 5.619823 6.214968 5.831984 6.433987 6.800578 5.158761 6.488186 2.787512 2.183237 7.667142 6.816238 1.109267 8.922060 8.199334 9.160390 2.181142 6.679454 5.117955 6.186660 7.219874 6.471840 4.959899 5.687324 7.388273 7.185992 7.732678 5.313024 3.142459 2.621207 2.541848 3.100524 7.736304 6.143024 1.775788 0.000000 5.798718 5.378524 5.796078 5.241523 7.065314 6.602550 7.007210 4.719907 3.450559 7.056562 8.165222 2.177856 3.922529 9.524997 1.096046 3.439890 2.180393 10.693894 5.114251 6.202261 5.307554 4.433807 7.553198 7.840208 7.409223 6.790388 8.066009 6.499083 4.764461 7.056555 7.407023 8.344251 8.008196 2.501312 5.016145 9.549957 9.832377 0.000000 4.822859 5.503123 5.114317 6.384297 6.516070 7.578704 7.342077 4.749421 3.445556 6.271328 6.666939 3.914819 2.175502 8.213274 3.438428 1.096221 2.179619 8.901028 4.522649 4.739931 6.887963 5.996638 6.571777 7.157452 8.180334 8.297220 8.363707 7.029615 5.545833 6.825633 6.767027 6.355595 6.379172 5.012301 2.517249 8.660861 8.644745 4.347005 0.000000 6.097280 6.205034 6.129196 6.563451 7.495014 7.860262 7.851880 5.469555 3.940310 7.548885 8.300948 3.442908 3.446506 9.811195 2.181638 2.183341 1.095992 10.719189 5.322830 6.180806 6.907378 5.846499 7.689735 8.301183 8.649265 8.287214 8.910600 7.309988 5.930652 7.830562 8.003124 8.220221 8.018014 4.345943 4.356657 10.051977 10.214180 2.514777 2.513512 0.000000 5.134692 7.123160 7.499118 8.363082 8.140065 8.973465 9.300297 6.510849 7.419852 4.255233 2.829612 8.643552 7.360772 2.197049 9.662900 8.530762 9.617113 1.106245 8.362413 6.712763 8.279370 9.193391 8.645070 7.471771 8.413081 9.961689 9.863185 10.068692 6.695054 4.474478 4.833902 3.161047 2.616750 8.929070 6.557447 2.548219 3.107038 10.618563 8.728014 10.544812 0.000000 5.154289 6.793109 6.884024 8.083777 7.267504 8.451435 8.533823 6.514085 7.496048 4.258734 2.837684 8.827263 7.358119 2.197655 9.870774 8.578521 9.764469 1.106309 7.805668 6.043874 8.198281 8.945864 7.625518 6.506659 7.862566 9.493517 8.966921 9.348304 6.901821 4.819694 4.488845 2.623336 3.175708 9.161660 6.440485 3.107085 2.544257 10.883004 8.723523 10.710806 1.785447 0.000000 5.942390 7.501649 7.880364 8.620107 8.206316 8.948947 9.282426 7.194398 8.338128 4.754803 3.534824 9.554892 8.441166 2.203710 10.703875 9.719229 10.782251 1.105511 8.872816 7.197023 8.526799 9.577475 8.726560 7.354494 8.212321 9.902373 9.666217 10.183341 7.321126 4.944554 4.974450 3.826047 3.823789 9.714279 7.647226 2.525523 2.530970 11.642775 9.993020 11.770705 1.787817 1.787612 0.000000 C16H25NO 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 0 222.1772999999999 AuxInfo=1/0/N:18,14,11,17,7,15,16,5,6,12,13,3,4,10,9,8,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,6.3,7.3,10.3,11.3,15.3/rA:43ONCCCCCCC3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s8;s1;s10;s9;s9;s11;s12;s13;s15s16;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s11;s11;s12;s13;s14;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4304924 0.2585008 0.1845140 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= 12561 NPrTT= 62581 LenC2= 11258 LenP2D= 35623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.01D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 220 220 222 222 222 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -753.278708335491 -753.387519869674 -0.108811534183 -753.623519371262 -0.235999501588 -753.625398134702 -0.001878763441 -753.631944721740 -0.006546587038 -753.632398381383 -0.000453659643 -753.632423676024 -0.000025294640 -753.632428153898 -0.000004477874 -753.632305015528 0.000123138369 -753.632305371015 -0.000000355486 -753.632305400722 -0.000000029707 -753.632305570314 -0.000000169592 -753.632305576046 -0.000000005732 -753.632305576362 -0.000000000317 -753.632305576412 -0.000000000050 -753.632305576420 -0.000000000009 -753.632305576 16 7.495959301492e+02 -4.431104498510e+03 1.588323801803e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206459. IVT= 180484 IEndB= 180484 NGot= 939524096 MDV= 586480718 LenX= 586480718 LenY= 586427377 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= 26565 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359038467. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 2.49D+02 6.48D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 6.63D+01 1.76D+00. 129 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 2.18D-01 5.25D-02. 129 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 3.79D-05 5.84D-04. 59 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 8.01D-09 8.99D-06. 3 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 5.46D-13 6.18D-08. 1 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 4.25D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 579 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.514 -17.767 177.366 -6.652 -15.360 156.364 324.595 -35.983 271.965 -17.808 -45.136 292.326 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3578.600S 2017-11-28T08:36:03.000+01:00 -18.75215 -13.98483 -9.97035 -9.92682 -9.91640 -9.90682 -9.90499 -9.90148 -9.90037 -9.90020 -9.89951 -9.89434 -9.88981 -9.88869 -9.88793 -9.88594 -9.88344 -9.87877 -0.92899 -0.83151 -0.76900 -0.72021 -0.70785 -0.67998 -0.67563 -0.66704 -0.64434 -0.60395 -0.56376 -0.55805 -0.54342 -0.53469 -0.51533 -0.51137 -0.48509 -0.45709 -0.44352 -0.43551 -0.41606 -0.41083 -0.39852 -0.39365 -0.38446 -0.37771 -0.37599 -0.37021 -0.36523 -0.36104 -0.35558 -0.34815 -0.33859 -0.32897 -0.31522 -0.30841 -0.30554 -0.29765 -0.29443 -0.28913 -0.28479 -0.28024 -0.27605 -0.27302 -0.26987 -0.25316 -0.21979 -0.21679 -0.20346 -0.16404 -0.03287 -0.03119 0.06567 0.08694 0.08971 0.09181 0.09661 0.09978 0.10553 0.10875 0.11112 0.12565 0.12986 0.13280 0.13418 0.14010 0.14254 0.14997 0.15261 0.15471 0.15963 0.16577 0.16686 0.17181 0.17823 0.18175 0.18674 0.19341 0.19727 0.19945 0.20167 0.20412 0.20928 0.21294 0.21836 0.22116 0.22602 0.23358 0.23845 0.24416 0.24905 0.25472 0.26089 0.26988 0.27509 0.28050 0.28419 0.29245 0.29790 0.30343 0.30469 0.31247 0.31374 0.31900 0.32752 0.33413 0.34377 0.34934 0.35709 0.36197 0.36682 0.37537 0.37733 0.38200 0.39358 0.39976 0.40515 0.41392 0.41600 0.42222 0.42742 0.43404 0.43625 0.44983 0.46306 0.46739 0.47054 0.48312 0.48694 0.49493 0.50919 0.52051 0.52854 0.53833 0.54955 0.58204 0.59567 0.61459 0.62475 0.64924 0.65881 0.68137 0.69172 0.72399 0.73776 0.76544 0.80359 0.83129 0.84560 0.86039 0.87233 0.89572 0.90168 0.91499 0.93261 0.94425 0.94963 0.97001 0.97528 0.98238 0.98836 1.00875 1.02317 1.02607 1.03638 1.04675 1.05343 1.07818 1.08574 1.09892 1.10975 1.12459 1.12624 1.13187 1.14293 1.15340 1.17002 1.17624 1.18157 1.18885 1.19813 1.21655 1.22794 1.25730 1.26811 1.30940 1.33718 1.35572 1.39017 1.42876 1.47551 1.49724 1.58314 1.85190 22.34713 22.48632 22.50800 22.55014 22.56316 22.58451 22.59252 22.61407 22.63374 22.64656 22.66400 22.67479 22.68148 22.68921 22.69468 22.78771 31.56042 41.59794 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 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 -0.297411 -0.072903 -0.348282 -0.368059 -0.398949 -0.381739 -0.403293 -0.189144 0.452248 -0.236812 -0.381174 -0.416610 -0.363486 -0.344158 -0.244935 -0.242398 -0.241729 -0.689104 0.194852 0.228231 0.200491 0.186970 0.192260 0.199475 0.199517 0.190997 0.213807 0.191736 0.195707 0.174659 0.209910 0.199195 0.204615 0.227410 0.264269 0.191813 0.192640 0.223332 0.222695 0.225764 0.211792 0.210880 0.214921 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 -0.297411 -0.072903 0.074800 0.019403 -0.007214 0.008775 0.002249 0.006563 0.452248 0.147757 0.022636 -0.189199 -0.099217 0.040295 -0.021603 -0.019703 -0.015964 -0.051511 0.00000 3.72638532e-02 5.95217481e-01 -2.04480103e-01 2.06514247e+02 -1.77665840e+01 1.77365817e+02 -6.65239987e+00 -1.53604110e+01 1.56364217e+02 -5.2218 -0.0008 -0.0007 -0.0006 6.1020 11.0755 26.5057 39.2616 50.0315 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.9499 39.2423 50.0147 53.3469 56.8394 74.3077 100.5264 110.8849 145.2382 167.5557 212.6955 224.7055 232.8781 242.1529 250.3269 287.4229 297.5839 354.8823 389.5923 405.4594 425.2727 434.3805 448.6000 501.7773 567.4586 594.9772 617.9703 657.0728 707.1140 738.0056 743.0971 784.4340 806.7709 809.2201 838.5733 850.0477 855.6923 862.3843 889.5399 908.9203 928.9762 938.5851 952.8911 960.4049 977.7653 978.2635 989.9114 995.3389 1008.5870 1025.9778 1042.3462 1044.6399 1076.4696 1077.3153 1084.0692 1092.9042 1123.3263 1125.5247 1147.0932 1148.1763 1154.5590 1170.5084 1183.1997 1195.9480 1207.5561 1213.8907 1257.8738 1262.5189 1265.5080 1268.7099 1286.2930 1290.9080 1300.8631 1318.1262 1330.3026 1334.6493 1339.0852 1346.1104 1347.4539 1362.8320 1369.5902 1381.9557 1386.6235 1391.2896 1438.5349 1450.9445 1458.5402 1465.6272 1469.0460 1470.7761 1475.4315 1478.5484 1478.9464 1480.0663 1486.5046 1495.4043 1592.6054 1612.3883 2852.1356 2877.1251 2916.0078 2926.2427 2965.6243 2965.9268 2974.2445 2981.7534 2981.9640 2986.7312 3002.2584 3009.5385 3010.6450 3032.8552 3042.3489 3048.0535 3051.8127 3053.1696 3072.5351 3073.4120 3112.2157 3124.2300 3137.6900 3155.2865 3168.0213 3.5936 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