Gaussian 09 GINC-KIMIK2033 CBGUSER 000264834 EM64L-G09RevD.01 5-Mar-2018 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 230.1579999999999 0 1 AuxInfo=1/0/N:18,10,11,12,13,6,9,14,15,7,8,16,17,4,5,3,1,2/CRV:12.3,13.3,15.2,18.1/rA:43OO1NNN2CCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;;s3s6;s3;s8;s6;s9;s10;s11;s12;s13;s4s14;s5s15s16;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s18;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23679.inp" -scrdir="/scratch/" chk=000264834.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 000264834 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 16 14 14 14 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 15.9949146 14.0030740 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 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 0 2 2 2 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 1 1 2 3 3 3 4 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 18 18 18 4 43 5 7 8 18 16 42 17 7 10 19 20 21 22 9 23 24 11 25 26 12 27 28 13 29 30 14 31 32 15 33 34 16 35 36 17 37 38 17 39 40 41 1.4016 1.0319 1.1964 1.4992 1.4998 1.4903 1.4127 1.0265 1.4322 1.5423 1.5337 1.1083 1.1068 1.1112 1.1118 1.5407 1.1123 1.1113 1.5339 1.1071 1.108 1.5326 1.1151 1.1163 1.533 1.108 1.1111 1.5368 1.1062 1.12 1.5374 1.115 1.1061 1.5043 1.1153 1.1124 1.5021 1.1077 1.1158 1.3763 1.0999 1.1014 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 7 8 1 1 16 2 7 7 7 10 10 19 3 3 3 6 6 21 3 3 3 9 9 23 8 8 8 11 11 25 6 6 6 12 12 27 9 9 9 13 13 29 10 10 10 14 14 31 11 11 11 15 15 33 12 12 12 16 16 35 13 13 13 17 17 37 4 4 14 5 5 15 3 3 3 39 39 40 1 3 3 3 4 4 4 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 43 8 18 18 16 42 42 17 10 19 20 19 20 20 6 21 22 21 22 22 9 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 17 37 38 37 38 38 14 17 17 15 16 16 39 40 41 40 41 41 109.5332 111.5047 111.3851 111.457 116.9103 108.5 119.3229 119.5935 113.3625 109.3267 108.7296 108.6791 110.3541 106.1335 109.8797 112.9524 109.7342 109.2075 108.9083 106.0285 110.5955 109.0239 112.7201 108.7447 109.2933 106.3067 113.8468 108.527 109.5852 110.0585 108.5701 105.9579 113.124 108.2209 109.1385 108.9833 110.2229 106.945 113.2421 109.5759 108.7783 109.7986 109.2739 105.9039 113.8282 110.5309 108.1644 108.9394 108.7371 106.3564 112.8673 108.9509 110.1409 109.4093 108.9962 106.2604 113.0251 109.8905 109.3261 110.1399 109.3337 104.7958 114.037 109.5846 108.9071 110.3798 108.117 105.438 115.4753 119.7515 124.432 119.4852 116.2716 124.2325 114.9971 109.0971 108.7586 108.4146 108.2586 107.0278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 43 8 8 8 18 18 18 7 7 7 18 18 18 7 7 7 8 8 8 1 1 42 42 2 2 10 10 10 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 3 3 3 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 12 12 35 35 36 36 13 13 37 37 38 38 4 4 14 14 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 4 4 7 7 7 7 7 7 8 8 8 8 8 8 18 18 18 18 18 18 16 16 16 16 17 17 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 16 42 6 21 22 6 21 22 9 23 24 9 23 24 39 40 41 39 40 41 14 17 14 17 15 16 3 21 22 3 21 22 3 21 22 12 27 28 12 27 28 12 27 28 11 25 26 11 25 26 11 25 26 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 16 35 36 16 35 36 16 35 36 17 37 38 17 37 38 17 37 38 4 17 4 17 4 17 5 16 5 16 5 16 5 15 5 15 51.6567 -86.8432 -145.6693 92.119 -25.9467 89.1236 -33.0881 -151.1538 152.4137 32.896 -84.9022 -82.4192 158.0631 40.2649 63.5037 -58.5195 -174.9339 -61.7301 176.2468 59.8324 25.052 -161.3599 158.9377 -27.4741 6.1198 -175.0213 54.3321 178.741 -65.8927 -67.0806 57.3283 172.6946 177.4613 -58.1297 57.2366 61.9531 -58.9079 -174.95 -176.2715 62.8675 -53.1746 -60.2772 178.8617 62.8197 -57.5497 179.5198 64.2427 62.1363 -60.7943 -176.0714 177.7907 54.8602 -60.4169 -62.4569 174.5888 59.242 59.6323 -63.3219 -178.6687 175.1905 52.2362 -63.1106 169.518 46.5431 -69.5196 -70.0541 166.971 50.9083 47.023 -75.9518 167.9854 -174.374 63.8808 -52.3039 -51.543 -173.2882 70.5272 64.2052 -57.54 -173.7246 41.112 -82.3661 163.1347 164.9525 41.4744 -73.0248 -79.5299 156.992 42.4928 -49.1888 -173.4801 71.6527 72.2973 -51.994 -166.8612 -171.9004 63.8083 -51.0588 -107.6119 79.1388 15.7285 -157.5209 130.3696 -42.8797 96.0586 -82.7036 -140.0775 41.1603 -25.2221 156.0157 15.6062 -165.5953 -171.4146 7.3838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 247 258 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= 11683 LenP2D= 37891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.70D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00300 0.00306 0.00313 0.00343 0.00417 0.00503 0.00531 0.00677 0.00991 0.01070 0.01236 0.01483 0.01813 0.02155 0.02354 0.02488 0.02754 0.02914 0.03253 0.03474 0.03536 0.03607 0.03683 0.04039 0.04406 0.04438 0.04640 0.04754 0.04813 0.04884 0.04905 0.05086 0.05372 0.05413 0.05794 0.05963 0.06689 0.06894 0.07239 0.07979 0.08452 0.08530 0.08548 0.08570 0.08663 0.08810 0.09461 0.09512 0.09645 0.09757 0.09776 0.10448 0.12072 0.12379 0.12611 0.12672 0.12933 0.13080 0.13776 0.13809 0.14126 0.15584 0.15985 0.16012 0.16168 0.17025 0.18348 0.19504 0.20696 0.21693 0.22060 0.22262 0.22700 0.23216 0.24534 0.25606 0.26500 0.27513 0.27950 0.28481 0.28671 0.28915 0.29177 0.29389 0.30125 0.30383 0.31437 0.31707 0.31878 0.31944 0.32030 0.32088 0.32227 0.32334 0.32384 0.32396 0.32426 0.32459 0.32549 0.32575 0.32790 0.32800 0.32832 0.32862 0.32919 0.32966 0.33060 0.33132 0.33318 0.33389 0.33498 0.33577 0.34440 0.36665 0.37787 0.40223 0.42292 0.43473 0.44085 0.52063 0.57058 0.78013 RFO step: Lambda=-1.46226638D-07. 1 2 0.00127896 0.00000079 0.00000057 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 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 2.75125 1.88208 2.46613 2.80143 2.80754 2.78793 2.60773 1.96436 2.66402 2.93356 2.92918 2.09396 2.09632 2.11937 2.09117 2.92987 2.09174 2.11971 2.92489 2.09712 2.09423 2.91727 2.08863 2.10105 2.91914 2.09292 2.09054 2.95796 2.09547 2.08253 2.94955 2.08901 2.09666 2.85456 2.08852 2.08627 2.86205 2.09276 2.09330 2.68630 2.11678 2.08614 2.08470 1.81664 1.97327 1.97211 1.97208 2.07066 1.99546 1.99860 2.05227 1.99167 1.92129 1.87457 1.89760 1.92296 1.85059 1.98702 1.95527 1.87240 1.89042 1.90019 1.85319 1.98955 1.87026 1.94748 1.90098 1.89371 1.85670 1.99881 1.87125 1.91769 1.92159 1.90085 1.84762 1.98010 1.89007 1.89651 1.89482 1.91752 1.88228 1.98979 1.91234 1.89163 1.90792 1.89605 1.86169 2.01556 1.92039 1.88624 1.87394 1.89032 1.87240 1.98738 1.90418 1.91676 1.90574 1.88769 1.85763 1.99905 1.90752 1.89095 1.88386 1.89598 1.88340 2.00659 1.90508 1.89235 1.93638 1.83919 1.87880 2.05903 2.03066 2.19231 2.12020 1.95166 2.21132 1.96904 1.92381 1.92239 1.88381 1.88580 1.87606 1.93784 -1.90238 -2.80053 1.33016 -0.69699 1.21499 -0.93750 -2.96465 2.84195 0.73733 -1.28856 -1.17355 3.00501 0.97911 1.15668 -0.95051 -3.01778 -1.11159 3.06441 0.99714 -0.49484 2.69608 -2.93661 0.25431 -0.06588 3.07564 0.81406 3.00145 -1.27382 -1.32495 0.86244 2.87036 2.95097 -1.14483 0.86309 0.95347 -1.15127 3.09172 3.10536 1.00062 -1.03958 -1.15675 3.02169 0.98149 -0.88568 -3.02309 1.25998 1.20168 -0.93573 -2.93585 -3.06725 1.07852 -0.92160 -1.04295 3.09590 1.07074 1.06691 -1.07743 -3.10258 3.08552 0.94118 -1.08398 -3.06238 1.09642 -0.94290 -0.96033 -3.08471 1.15916 1.09423 -1.03016 -3.06947 3.07599 0.94231 -1.08753 -1.06045 3.08906 1.05921 0.96476 -1.16892 3.08442 0.92041 -1.19548 3.03965 3.06954 0.95366 -1.09440 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0.00021 0.00007 0.00014 -0.00007 0.00003 0.00006 0.00003 0.00009 -0.00010 -0.00013 -0.00050 -0.00006 0.00027 0.00024 0.00011 -0.00004 0.00024 -0.00009 -0.00012 -0.00017 0.00004 0.00010 0.00019 -0.00019 -0.00002 -0.00009 -0.00011 0.00020 -0.00003 0.00005 -0.00002 0.00004 -0.00004 0.00000 0.00248 0.00077 0.00047 0.00036 0.00038 0.00054 0.00043 0.00045 -0.00108 -0.00107 -0.00112 -0.00101 -0.00100 -0.00106 0.00008 0.00001 -0.00001 -0.00002 -0.00009 -0.00010 -0.00110 -0.00071 0.00047 0.00085 -0.00059 -0.00013 0.00064 0.00074 0.00071 0.00050 0.00060 0.00057 0.00058 0.00068 0.00065 0.00042 0.00025 0.00033 0.00051 0.00035 0.00043 0.00048 0.00032 0.00040 -0.00054 -0.00072 -0.00076 -0.00050 -0.00068 -0.00071 -0.00048 -0.00066 -0.00070 -0.00015 -0.00026 -0.00028 -0.00008 -0.00019 -0.00021 -0.00003 -0.00014 -0.00016 -0.00120 -0.00104 -0.00107 -0.00109 -0.00094 -0.00096 -0.00118 -0.00103 -0.00105 -0.00029 -0.00049 -0.00038 -0.00009 -0.00029 -0.00018 0.00000 -0.00019 -0.00009 0.00080 0.00088 0.00081 0.00061 0.00069 0.00061 0.00063 0.00071 0.00064 0.00104 0.00115 0.00115 0.00121 0.00133 0.00132 0.00105 0.00117 0.00116 -0.00117 -0.00160 -0.00141 -0.00184 -0.00127 -0.00170 -0.00079 -0.00133 -0.00086 -0.00141 -0.00081 -0.00135 -0.00026 0.00024 0.00016 0.00066 2.75140 1.88213 2.46622 2.80151 2.80751 2.78799 2.60794 1.96464 2.66403 2.93359 2.92919 2.09395 2.09633 2.11931 2.09117 2.92988 2.09175 2.11967 2.92480 2.09712 2.09425 2.91715 2.08859 2.10107 2.91911 2.09289 2.09056 2.95787 2.09551 2.08255 2.94971 2.08907 2.09665 2.85456 2.08850 2.08630 2.86196 2.09272 2.09331 2.68616 2.11674 2.08611 2.08472 1.81677 1.97341 1.97219 1.97190 2.07038 1.99525 1.99801 2.05220 1.99169 1.92130 1.87453 1.89768 1.92293 1.85054 1.98709 1.95529 1.87235 1.89044 1.90011 1.85319 1.98948 1.87034 1.94746 1.90096 1.89373 1.85672 1.99868 1.87125 1.91775 1.92179 1.90072 1.84763 1.98004 1.89011 1.89657 1.89496 1.91745 1.88217 1.98990 1.91246 1.89134 1.90787 1.89605 1.86179 2.01525 1.92036 1.88645 1.87401 1.89046 1.87234 1.98741 1.90424 1.91679 1.90583 1.88759 1.85750 1.99855 1.90746 1.89123 1.88410 1.89609 1.88336 2.00683 1.90499 1.89223 1.93621 1.83922 1.87890 2.05922 2.03047 2.19230 2.12012 1.95155 2.21152 1.96902 1.92385 1.92237 1.88385 1.88576 1.87606 1.94031 -1.90162 -2.80006 1.33052 -0.69660 1.21553 -0.93707 -2.96420 2.84088 0.73627 -1.28968 -1.17457 3.00401 0.97806 1.15676 -0.95050 -3.01778 -1.11161 3.06432 0.99704 -0.49595 2.69536 -2.93615 0.25516 -0.06647 3.07552 0.81469 3.00218 -1.27311 -1.32445 0.86304 2.87093 2.95155 -1.14415 0.86374 0.95389 -1.15102 3.09205 3.10587 1.00097 -1.03915 -1.15627 3.02201 0.98189 -0.88622 -3.02381 1.25922 1.20118 -0.93641 -2.93657 -3.06773 1.07786 -0.92229 -1.04310 3.09564 1.07047 1.06683 -1.07761 -3.10279 3.08549 0.94104 -1.08413 -3.06358 1.09537 -0.94397 -0.96142 -3.08565 1.15820 1.09304 -1.03119 -3.07053 3.07570 0.94183 -1.08791 -1.06054 3.08877 1.05903 0.96476 -1.16911 3.08434 0.92121 -1.19460 3.04046 3.07015 0.95434 -1.09379 -1.19625 2.97113 0.92300 -0.78960 -2.97801 1.26318 1.34340 -0.84501 -2.88701 -2.92531 1.16947 -0.87254 -1.48591 1.60087 0.64269 -2.55371 2.68069 -0.51570 1.78701 -1.35504 -2.32408 0.81705 -0.29547 2.84566 -0.21042 2.93160 2.98518 -0.15599 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000018 0.008005 0.001279 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.522795e-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 1 1 2 3 3 3 4 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 18 18 18 4 43 5 7 8 18 16 42 17 7 10 19 20 21 22 9 23 24 11 25 26 12 27 28 13 29 30 14 31 32 15 33 34 16 35 36 17 37 38 17 39 40 41 1.4559 0.996 1.305 1.4825 1.4857 1.4753 1.3799 1.0395 1.4097 1.5524 1.5501 1.1081 1.1093 1.1215 1.1066 1.5504 1.1069 1.1217 1.5478 1.1097 1.1082 1.5438 1.1053 1.1118 1.5447 1.1075 1.1063 1.5653 1.1089 1.102 1.5608 1.1055 1.1095 1.5106 1.1052 1.104 1.5145 1.1074 1.1077 1.4215 1.1201 1.1039 1.1032 -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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 4 7 7 8 1 1 16 2 7 7 7 10 10 19 3 3 3 6 6 21 3 3 3 9 9 23 8 8 8 11 11 25 6 6 6 12 12 27 9 9 9 13 13 29 10 10 10 14 14 31 11 11 11 15 15 33 12 12 12 16 16 35 13 13 13 17 17 37 4 4 14 5 5 15 3 3 3 39 39 40 1 3 3 3 4 4 4 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 43 8 18 18 16 42 42 17 10 19 20 19 20 20 6 21 22 21 22 22 9 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 17 37 38 37 38 38 14 17 17 15 16 16 39 40 41 40 41 41 104.0859 113.0603 112.9938 112.9921 118.6399 114.3313 114.5111 117.5867 114.1142 110.082 107.4051 108.7245 110.1773 106.0309 113.8477 112.0286 107.2806 108.3129 108.8728 106.1797 113.993 107.1581 111.5822 108.9181 108.5015 106.3813 114.5231 107.2147 109.8756 110.0988 108.9106 105.8611 113.4516 108.293 108.6618 108.5653 109.8657 107.8469 114.0066 109.5689 108.3825 109.3158 108.6355 106.667 115.483 110.0303 108.0735 107.3689 108.3076 107.2808 113.8683 109.1012 109.8224 109.1906 108.1568 106.4345 114.537 109.2929 108.3436 107.9374 108.6316 107.911 114.9689 109.1531 108.4237 110.9461 105.3777 107.6473 117.9738 116.3481 125.6103 121.4788 111.822 126.6993 112.818 110.226 110.1447 107.9342 108.0482 107.4905 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 43 43 8 8 8 18 18 18 7 7 7 18 18 18 7 7 7 8 8 8 1 1 42 42 2 2 10 10 10 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 3 3 3 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 12 12 35 35 36 36 13 13 37 37 38 38 4 4 14 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 4 4 7 7 7 7 7 7 8 8 8 8 8 8 18 18 18 18 18 18 16 16 16 16 17 17 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 16 42 6 21 22 6 21 22 9 23 24 9 23 24 39 40 41 39 40 41 14 17 14 17 15 16 3 21 22 3 21 22 3 21 22 12 27 28 12 27 28 12 27 28 11 25 26 11 25 26 11 25 26 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 16 35 36 16 35 36 16 35 36 17 37 38 17 37 38 17 37 38 4 17 4 17 4 17 5 16 5 16 5 16 5 15 5 111.0299 -108.9985 -160.4584 76.2126 -39.9344 69.614 -53.7149 -169.8619 162.8318 42.246 -73.8293 -67.2397 172.1744 56.0992 66.2728 -54.4601 -172.9059 -63.6894 175.5777 57.1319 -28.3524 154.4738 -168.2554 14.5708 -3.7747 176.2214 46.6419 171.9702 -72.9847 -75.9141 49.4142 164.4593 169.0779 -65.5938 49.4513 54.6298 -65.9631 177.1423 177.9242 57.3313 -59.5633 -66.277 173.1301 56.2355 -50.7457 -173.2102 72.1914 68.851 -53.6135 -168.2119 -175.7406 61.7949 -52.8035 -59.7566 177.382 61.349 61.1295 -61.732 -177.7649 176.7871 53.9257 -62.1072 -175.4617 62.82 -54.0241 -55.0227 -176.741 66.4149 62.6945 -59.0238 -175.8679 176.2415 53.9905 -62.3108 -60.7592 176.9899 60.6885 55.2766 -66.9743 176.7243 52.7355 -68.496 174.159 175.8719 54.6405 -62.7045 -68.576 170.1926 52.8476 -45.3001 -170.6932 72.3091 76.9017 -48.4914 -165.4892 -167.6683 66.9385 -50.0592 -85.0695 91.8151 36.904 -146.2114 153.6651 -29.4504 102.4336 -77.5619 -133.1105 46.8941 -16.883 163.1215 -12.0416 167.9543 171.0288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.1579999999999 AuxInfo=1/0/N:18,10,11,12,13,6,9,14,15,7,8,16,17,4,5,3,1,2/CRV:12.3,13.3,15.2,18.1/rA:43OO1NNN2CCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;;s3s6;s3;s8;s6;s9;s10;s11;s12;s13;s4s14;s5s15s16;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s18;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.248366 0.000000 5.957481 5.858182 0.000000 1.401588 3.913361 5.737853 0.000000 4.054818 1.196429 5.385120 2.733180 0.000000 4.578411 6.688355 2.489727 4.935392 5.817036 0.000000 5.798108 6.815002 1.499203 5.874723 6.154357 1.542280 0.000000 6.881930 5.864048 1.499821 6.439080 5.627994 3.743798 2.479031 0.000000 6.977306 4.779593 2.499796 6.255759 4.816085 4.756668 3.782435 1.540713 0.000000 3.228299 5.455361 2.955024 3.430029 4.480040 1.533699 2.570377 4.011122 4.607728 0.000000 5.830874 3.342160 3.008857 4.936183 3.323454 4.674125 4.139679 2.576311 1.533856 4.034522 0.000000 3.487179 5.434600 3.594293 3.475462 4.504046 2.558770 3.108298 4.157664 4.717796 1.532596 4.019111 0.000000 5.599795 3.614503 3.679027 4.685222 3.452934 4.820774 4.360330 3.124261 2.560941 4.004415 1.532956 3.408510 0.000000 2.754807 4.812479 4.825100 2.467120 3.811074 3.931854 4.585701 5.263672 5.455783 2.571695 4.381282 1.536789 3.557299 0.000000 4.941448 2.778081 4.854973 3.812745 2.534833 5.504163 5.423501 4.573551 3.930739 4.327474 2.558370 3.607873 1.537408 3.076067 0.000000 2.398389 3.477389 4.897460 1.412652 2.385439 4.427284 5.072492 5.363636 5.181978 2.913577 3.857546 2.536375 3.359383 1.504328 2.544916 0.000000 3.643161 2.274875 4.844264 2.412336 1.432198 5.068459 5.370774 5.011605 4.462965 3.681532 2.979781 3.316499 2.549780 2.549216 1.502133 1.376293 0.000000 6.777333 6.561555 1.490298 6.629679 6.170143 3.249233 2.469407 2.470976 3.188785 3.951548 3.922772 4.907680 4.929609 6.101087 6.066831 5.997921 5.912427 0.000000 4.798492 6.977084 2.789972 5.246189 6.113391 1.108269 2.176755 4.236442 5.158089 2.160843 5.131997 3.499270 5.544142 4.717686 6.197945 4.972654 5.595268 3.027937 0.000000 4.853366 7.579620 3.440220 5.424452 6.648587 1.106810 2.167927 4.554632 5.690850 2.181312 5.621214 2.822461 5.562855 4.189884 6.183451 4.968931 5.779790 4.186320 1.770592 0.000000 6.708108 7.851340 2.186670 6.895469 7.215925 2.177358 1.111156 3.043283 4.471480 3.516786 5.073276 4.113414 5.373103 5.622926 6.506919 6.157535 6.475673 2.592992 2.486746 2.482044 0.000000 5.985186 6.916743 2.146939 5.993883 6.279016 2.173949 1.111804 2.508766 3.849482 2.860553 4.162488 2.807479 4.014539 4.292013 5.110280 5.013496 5.294546 3.378133 3.087414 2.471869 1.775668 0.000000 6.775282 6.035771 2.138744 6.347109 5.736829 3.768691 2.530962 1.112292 2.170807 3.937470 2.835145 3.687843 2.789393 4.793647 4.245762 5.144728 4.872363 3.395819 4.509236 4.395555 3.184796 2.066416 0.000000 7.927223 6.834751 2.184500 7.532051 6.675985 4.420336 2.980916 1.111327 2.177224 4.948681 3.521387 5.139611 4.108133 6.321862 5.603249 6.472273 6.108075 2.631809 4.814699 5.142313 3.163780 3.034679 1.779437 0.000000 7.852257 5.227004 3.446363 7.051138 5.435242 5.684546 4.589543 2.164146 1.107122 5.539761 2.177913 5.431806 2.815550 6.095601 4.211997 5.883344 5.041600 4.122317 6.167171 6.543361 5.205998 4.463565 2.488892 2.457817 0.000000 7.393851 4.976559 2.781967 6.685851 5.103396 5.153556 4.235902 2.178545 1.108039 5.098172 2.159391 5.480076 3.499159 6.217959 4.709257 5.774680 5.033473 2.926970 5.330729 6.163234 4.793888 4.545903 3.089362 2.510810 1.768616 0.000000 3.412283 4.570315 2.567309 3.248894 3.679486 2.159911 2.792388 3.592519 3.880634 1.115106 3.196042 2.168909 3.484416 2.899653 3.834429 2.696006 3.116191 3.465307 2.493081 3.088265 3.791726 3.223568 3.743530 4.589329 4.879681 4.250949 0.000000 2.426552 5.759807 3.946450 3.022490 4.667896 2.172790 3.521082 5.092358 5.608275 1.116314 4.908358 2.185819 4.883820 2.741169 4.933088 2.976771 4.009965 4.739346 2.443467 2.531578 4.335524 3.875685 5.053431 6.017097 6.568957 6.015530 1.793106 0.000000 6.300296 2.730064 3.982576 5.242647 3.092184 5.672074 5.202642 3.520719 2.172373 4.934407 1.107989 4.945341 2.174444 5.066265 2.745002 4.283606 3.152725 4.675767 6.037668 6.649022 6.110528 5.268638 3.853011 4.336529 2.533150 2.438943 4.002250 5.697032 0.000000 4.984768 3.222852 2.642946 4.194727 2.901708 3.976540 3.741035 2.810424 2.164362 3.244962 1.111093 3.564267 2.170003 3.958436 2.837148 3.306664 2.675449 3.467452 4.301606 4.986472 4.712111 3.987062 3.193443 3.823732 3.087731 2.499540 2.264265 4.015391 1.771118 0.000000 4.010266 6.511204 4.175743 4.268086 5.571206 2.723497 3.308800 4.728306 5.517559 2.182106 4.989764 1.106167 4.279309 2.165368 4.526045 3.461296 4.341171 5.468047 3.740217 2.537491 4.132311 2.833547 4.123945 5.588649 6.166412 6.317047 3.086543 2.638778 5.961542 4.599245 0.000000 4.422804 5.234135 3.098523 4.139237 4.497632 2.870907 2.826942 3.299025 3.847619 2.161805 3.284396 1.119978 2.549797 2.172980 3.121931 2.946693 3.269947 4.547267 3.861252 3.289211 3.869048 2.306817 2.690765 4.282628 4.445917 4.729840 2.422164 3.090696 4.278998 3.098384 1.782056 0.000000 5.286414 4.452431 3.200861 4.615061 4.036060 3.998756 3.539918 2.802166 2.835763 3.301665 2.168728 2.532064 1.115008 3.017025 2.178575 3.260156 2.908604 4.616785 4.853612 4.622252 4.560664 3.045271 2.207880 3.811523 3.217412 3.843670 3.052647 4.260257 3.088224 2.478041 3.283004 1.529226 0.000000 6.642150 4.261238 4.314250 5.705150 4.322638 5.665073 4.990086 3.399193 2.760582 4.991107 2.177432 4.267148 1.106133 4.427728 2.166621 4.353006 3.480466 5.534797 6.433737 6.348674 5.909917 4.501092 2.934973 4.190234 2.560201 3.756754 4.532567 5.915566 2.585253 3.089477 4.998618 3.291630 1.776923 0.000000 2.339437 5.614783 5.645189 2.526244 4.535824 4.308791 5.214936 6.227478 6.514302 3.017143 5.458659 2.184495 4.671901 1.115340 4.100163 2.159256 3.419401 6.850762 5.023435 4.347523 6.171811 4.959046 5.754574 7.259702 7.187201 7.239943 3.561853 2.802508 6.125639 4.948434 2.393161 3.074568 4.099027 5.524076 0.000000 3.721767 4.993812 5.349143 3.257883 4.160074 4.727774 5.130901 5.500516 5.623931 3.500736 4.551699 2.175008 3.402055 1.112398 2.804778 2.146732 2.769632 6.728131 5.616824 4.930359 6.162039 4.624084 4.861672 6.529852 6.080194 6.505342 3.777572 3.813788 5.188185 4.392189 2.584722 2.390353 2.908889 4.056692 1.764964 0.000000 5.088267 3.693928 5.483843 4.065070 3.367615 5.842832 5.806733 5.165667 4.731218 4.657795 3.505075 3.610089 2.175403 2.878682 1.107724 2.771425 2.154616 6.811397 6.657740 6.354201 6.878864 5.316112 4.620090 6.169147 4.910157 5.618073 4.410857 5.216328 3.791184 3.798425 4.335989 3.176006 2.457338 2.523257 3.801267 2.228907 0.000000 5.740442 2.369615 5.612436 4.481875 2.609574 6.508844 6.352089 5.187283 4.256640 5.347224 2.897272 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5.236290 4.365454 5.831480 2.937502 4.959267 2.180851 4.219488 1.107724 3.439990 2.100149 6.319991 7.521557 7.526096 7.429389 6.164217 5.069883 6.258113 4.558556 5.038022 5.359353 6.568332 2.756316 3.281645 5.767952 4.449698 3.080802 2.426080 5.127607 3.862474 1.788089 0.000000 7.161239 7.262119 2.170948 6.339172 6.828708 3.651322 2.826405 2.808014 3.586988 4.490983 4.486205 5.370497 5.484575 6.485060 6.605129 6.268290 6.404897 1.120149 3.369106 4.516795 2.617672 3.750985 3.752939 2.604037 4.426345 3.256862 4.078464 5.311435 5.232777 4.100405 6.043673 4.911150 5.132871 6.125702 7.194578 7.132997 7.300199 7.270741 0.000000 5.503969 6.442826 2.126345 4.820053 5.764859 2.746754 2.688187 3.421817 4.056991 3.180517 4.337174 4.346569 5.217209 5.301135 5.972382 5.003262 5.404287 1.103939 2.299398 3.788010 2.982470 3.727867 4.214131 3.767600 5.106555 3.886597 2.588650 3.839143 5.116131 3.566548 5.123085 4.207268 4.854937 6.107066 5.854082 6.133283 6.652925 6.717087 1.798599 0.000000 6.204213 5.584154 2.124745 5.156994 5.247955 4.049865 3.415556 2.708796 2.736986 4.253497 3.195401 4.989985 4.447924 5.725938 5.378450 5.139146 5.053099 1.103174 3.926778 5.109894 3.766104 4.210564 3.736041 3.042432 3.769145 2.257041 3.477120 5.110056 3.769091 2.634076 5.905864 4.527218 4.403808 5.192998 6.499366 6.371969 6.238415 5.903625 1.799284 1.779807 0.000000 2.108855 3.281366 5.423107 1.039493 2.069860 5.536170 6.084945 6.255245 5.934191 4.151751 4.670722 4.282173 4.810585 3.390323 3.990852 2.043287 2.479721 5.570258 5.751875 6.342888 7.090464 6.413217 6.520518 7.271708 6.828276 6.156844 3.388348 4.243945 4.889757 3.775399 5.232142 4.660436 5.012811 5.834390 3.560420 4.118399 4.552255 4.408104 6.676419 5.193117 5.292266 0.000000 0.995956 5.789609 5.500660 1.953811 4.510356 4.394141 5.540477 6.730115 7.008254 3.034747 6.103303 3.646279 6.092198 3.221449 5.566258 2.967806 4.244467 5.659046 4.463423 4.910647 6.430328 5.947407 6.902160 7.643993 7.995907 7.299968 2.790157 2.434209 6.700643 5.135573 4.246014 4.514735 5.800056 7.177302 2.776270 4.264692 5.813077 6.341637 6.645810 4.921721 5.857240 2.635971 0.000000 0.4624161 0.3512505 0.2466204 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= 224 224 224 224 224 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 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 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= 11676 LenP2D= 37783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.45D-04 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= 226 226 226 226 226 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -823.439821409257 -823.569069494589 -0.129248085333 -823.588145503798 -0.019076009209 -821.902960689088 1.685184814710 -823.670888678112 -1.767927989024 -823.786261716833 -0.115373038720 -823.811256400207 -0.024994683375 -823.817743030863 -0.006486630656 -823.819411987568 -0.001668956705 -823.819444723784 -0.000032736217 -823.819450842365 -0.000006118581 -823.819688010606 -0.000237168241 -823.819688466367 -0.000000455761 -823.819688417250 0.000000049117 -823.819688512218 -0.000000094968 -823.819688514068 -0.000000001851 -823.819688516773 -0.000000002705 -823.819688516878 -0.000000000105 -823.819688516889 -0.000000000011 -823.819688516896 -0.000000000008 -823.819688517 20 8.203998634287e+02 -4.901966375140e+03 1.766725942547e+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. 2.08916137e+00 -1.03149927e+00 -8.37628398e-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 8 7 7 7 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 0.014929488 -0.040430800 0.004232205 -0.006651776 0.133977630 0.013000089 0.019550552 -0.000736180 -0.013864674 0.016249187 0.022636045 -0.002346935 0.002211463 -0.143416430 -0.005073059 0.003514200 -0.007916737 0.005357234 -0.007614140 0.000577986 0.001116078 -0.007186234 0.001094167 0.001197096 0.003577452 0.004707849 0.003717906 0.001578424 0.007026560 0.004777063 -0.001841132 0.000434208 0.005545694 0.010175102 0.004869078 -0.007069893 0.006571712 -0.000174351 -0.004448522 -0.012037051 -0.005879159 -0.015482849 -0.006416049 0.005402145 -0.010221717 -0.023172262 -0.019787861 0.008542131 0.001434683 0.024906815 -0.002813560 -0.018437351 0.001209311 0.002157873 0.000949716 0.000154935 0.000259892 -0.000048489 -0.001796338 -0.001253064 0.002832668 0.000241491 0.001316728 -0.000069301 0.001521096 0.004588286 0.000789633 -0.000753672 0.004782895 0.004021421 -0.000690024 0.000958595 0.000372343 0.001443896 -0.001301037 0.001253588 0.000237393 0.000170798 0.000718442 -0.005374393 -0.002521112 0.006460747 -0.002916216 -0.001097742 0.000027025 0.000771404 -0.001494920 0.001455827 0.002721858 -0.001716940 -0.000060031 -0.001907161 -0.000430554 -0.003582198 -0.014817913 0.003099614 -0.002976560 0.011428117 0.001054152 0.000728399 0.002227213 -0.000911732 0.002313920 0.006299251 0.004549725 0.001962609 0.000718460 0.003899542 0.000380503 -0.000626624 -0.000218733 0.001862138 -0.003753092 0.003790712 0.009492988 -0.000024667 -0.004859856 0.000231925 -0.001775726 0.001425879 0.000617884 0.000515698 0.001059988 -0.006643902 0.015481046 -0.001855399 -0.019527560 0.002173689 -0.001617875 0.143416430 0.019022202 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -823.857458411347 -823.857470465756 -0.000012054409 -823.857466325108 0.000004140648 -823.857470700956 -0.000004375849 -823.857470879963 -0.000000179006 -823.857470903765 -0.000000023802 -823.857470905337 -0.000000001573 -823.857470905619 -0.000000000281 -823.857470905648 -0.000000000030 -823.857470906 9 8.197394970564e+02 -4.873832491329e+03 1.753355667151e+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 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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 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 N 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 1.13254 0.85922 0.96545 0.93636 1.15576 0.87333 1.34313 0.41074 0.20978 0.50705 1.13273 0.85893 0.98578 0.94181 1.09363 0.92882 1.26125 0.41160 0.22065 0.45545 1.15937 0.83097 0.82686 0.74586 1.22513 0.89664 0.89479 0.42047 0.06988 0.02753 1.15940 0.83084 0.84771 0.78300 1.14408 0.81344 1.04282 0.39889 0.11343 0.20744 1.16011 0.82993 0.91865 0.81005 0.85489 0.93454 0.99546 0.26665 0.05640 0.25714 1.17431 0.81418 0.72237 0.64357 0.85603 0.87815 0.91496 0.07653 0.16076 0.21666 1.17436 0.81420 0.73154 0.62209 0.90181 0.82322 0.89411 0.18969 0.03847 0.16178 1.17437 0.81420 0.73194 0.62198 0.90443 0.81491 0.89754 0.18571 0.03712 0.16849 1.17431 0.81418 0.72204 0.64705 0.86572 0.87393 0.91183 0.08186 0.16035 0.20603 1.17429 0.81422 0.72256 0.63169 0.86129 0.90959 0.88494 0.09134 0.11655 0.15295 1.17428 0.81422 0.72173 0.63779 0.85847 0.92977 0.87273 0.05122 0.15725 0.11637 1.17430 0.81418 0.72379 0.64482 0.83722 0.92768 0.88683 0.05238 0.18773 0.13508 1.17432 0.81419 0.72431 0.63764 0.84812 0.91564 0.88360 0.06967 0.19321 0.12938 1.17422 0.81418 0.72044 0.68920 0.88021 0.92115 0.88859 0.09976 0.17273 0.16758 1.17423 0.81421 0.71819 0.66833 0.87512 0.92053 0.88664 0.08137 0.18098 0.16911 1.17453 0.81385 0.77544 0.39390 0.74171 0.93501 0.83600 0.14282 -0.05865 -0.09635 1.17437 0.81390 0.75760 0.40800 0.83251 0.88139 0.85559 0.19637 -0.00098 0.05791 1.17427 0.81434 0.73219 0.70129 0.92490 0.95122 0.80551 0.22349 0.22691 0.09584 0.51546 0.27339 0.51277 0.28262 0.51185 0.30040 0.51823 0.27440 0.51834 0.27645 0.51211 0.30232 0.51252 0.28846 0.51550 0.27366 0.51322 0.24527 0.51500 0.32021 0.51237 0.27342 0.51373 0.26885 0.51395 0.27823 0.51775 0.24384 0.52075 0.27792 0.51446 0.28296 0.50741 0.24849 0.51189 0.26460 0.51276 0.28568 0.50458 0.25630 0.50859 0.29954 0.51551 0.25721 0.51460 0.24421 0.46815 0.18234 0.48175 0.14381 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 O N N N 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 -0.393357 -0.290654 -0.097505 -0.341057 -0.083814 -0.457528 -0.351270 -0.350686 -0.457306 -0.359419 -0.333838 -0.384021 -0.390072 -0.528064 -0.488697 0.341744 0.023341 -0.649946 0.211151 0.204605 0.187749 0.207370 0.205203 0.185568 0.199024 0.210838 0.241508 0.164784 0.214211 0.217417 0.207814 0.238410 0.201330 0.202576 0.244093 0.223514 0.201564 0.239121 0.191878 0.227278 0.241195 0.349512 0.374438 0.00000 1.75402433e+00 -1.78721880e+00 -6.86326360e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4583 -4.5427 -1.7445 6.5996 -122.1339 -112.4754 -106.6523 8.8391 6.0454 -7.5465 -8.3800 1.2785 7.1016 8.8391 6.0454 -7.5465 10.9063 -47.2752 1.5949 16.9942 -18.6470 -15.8950 -12.9818 -16.5687 -6.7221 17.8954 -3365.4836 -2327.9014 -783.1383 69.5439 66.2255 125.1653 -72.5873 5.8657 -13.4343 -1042.2962 -670.0749 -509.7079 -36.9674 32.6799 46.1264 0 -823.8574709 9.418E-9 2.838E-5 -6.2303572,0.9505267,5.2798305,6.5716271,4.4945745,-5.6106204 C01 [X(C13H25N3O2)] 1.7540243 -1.7872188 -0.6863264 @ -0.000047568 0.000004979 0.000031783 0.000002075 0.000146716 0.000007858 0.000018107 0.000004640 -0.000030980 0.000061102 0.000016328 -0.000013481 0.000011661 -0.000178151 -0.000007376 -0.000006795 -0.000025682 0.000006733 0.000006404 0.000012758 0.000006497 0.000000178 -0.000020707 0.000007811 -0.000042104 0.000012113 0.000009993 -0.000027767 0.000042598 -0.000035488 0.000018776 0.000022641 -0.000014262 -0.000016118 0.000014753 0.000040488 0.000038247 0.000032016 0.000028491 0.000019242 -0.000005447 -0.000018854 -0.000073317 -0.000010217 0.000031550 -0.000004156 0.000068966 0.000012203 0.000025394 -0.000040873 -0.000038549 0.000026542 -0.000002459 0.000021595 0.000005666 -0.000003463 -0.000012694 0.000001982 0.000004979 -0.000004748 -0.000010571 -0.000000562 -0.000010800 -0.000003174 0.000002961 -0.000001254 -0.000001498 0.000004746 -0.000005024 -0.000012430 -0.000001623 0.000000119 0.000013291 -0.000002565 0.000007959 -0.000008687 0.000003798 0.000010371 0.000005936 -0.000003146 0.000001789 0.000002183 -0.000022487 -0.000000306 -0.000009137 -0.000009503 -0.000010040 0.000023818 -0.000012889 0.000006700 0.000011128 -0.000003493 -0.000010479 0.000004535 0.000007185 -0.000014155 0.000014106 -0.000004452 -0.000023030 -0.000005900 -0.000006286 0.000002146 0.000004726 0.000000534 -0.000011811 -0.000020258 -0.000002344 -0.000005484 0.000008543 -0.000008770 0.000014548 -0.000000027 0.000008821 0.000000943 -0.000011974 0.000003339 -0.000006015 0.000003462 0.000010196 -0.000003903 -0.000000219 0.000004062 0.000002230 -0.000046916 -0.000025949 0.000012741 0.000021511 -0.000038061 0.000014183 230.1579999999999 AuxInfo=1/0/N:18,10,11,12,13,6,9,14,15,7,8,16,17,4,5,3,1,2/CRV:12.3,13.3,15.2,18.1/rA:43OO1NNN2CCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;;s3s6;s3;s8;s6;s9;s10;s11;s12;s13;s4s14;s5s15s16;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s18;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000264834 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C13H25N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.1579999999999 0 1 AuxInfo=1/0/N:18,10,11,12,13,6,9,14,15,7,8,16,17,4,5,3,1,2/CRV:12.3,13.3,15.2,18.1/rA:43OO1NNN2CCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;;s3s6;s3;s8;s6;s9;s10;s11;s12;s13;s4s14;s5s15s16;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s18;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24821.inp" -scrdir="/scratch/" chk=000264834-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 000264834 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 16 14 14 14 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 15.9949146 14.0030740 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 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 0 2 2 2 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| 0.000194 0.000063 0.042362 0.016531 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.383710e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1476.8798719779 230 532 230 70 70 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 0 230.1579999999999 AuxInfo=1/0/N:18,10,11,12,13,6,9,14,15,7,8,16,17,4,5,3,1,2/CRV:12.3,13.3,15.2,18.1/rA:43OO1NNN2CCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;;s3s6;s3;s8;s6;s9;s10;s11;s12;s13;s4s14;s5s15s16;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s18;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.207735 0.000000 5.822320 5.945184 0.000000 1.455901 3.865317 4.917646 0.000000 3.911480 1.305020 5.391295 2.572911 0.000000 4.971500 7.220544 2.543306 4.711896 6.273276 0.000000 5.972441 7.059716 1.482454 5.374160 6.337844 1.552372 0.000000 6.907933 6.008766 1.485684 5.843224 5.733581 3.845739 2.475950 0.000000 7.033006 4.971939 2.546435 5.759944 4.997045 5.010035 3.851165 1.550420 0.000000 3.483401 6.116980 2.993725 3.247408 5.037679 1.550057 2.603599 4.255721 5.050686 0.000000 5.952414 3.492006 3.037992 4.586390 3.502671 5.096403 4.304718 2.606050 1.547785 4.659263 0.000000 3.702582 5.750721 3.423400 3.331488 4.720817 2.586597 3.085888 4.259956 4.947104 1.543753 4.362555 0.000000 5.797627 3.690061 3.601719 4.541355 3.556052 5.176417 4.473435 3.150705 2.593708 4.576576 1.544743 3.778767 0.000000 2.859328 4.909042 4.534260 2.478233 3.791753 4.007095 4.529445 5.241725 5.531574 2.629179 4.531804 1.565285 3.773839 0.000000 5.042093 2.809339 4.697046 3.818260 2.551660 5.793523 5.464410 4.573633 3.992207 4.803332 2.602624 3.862407 1.560834 3.211913 0.000000 2.439224 3.548214 4.496050 1.379950 2.344774 4.538431 4.936189 5.177175 5.092403 3.110070 3.849876 2.587621 3.427027 1.510571 2.624465 0.000000 3.678307 2.322578 4.644572 2.380389 1.409738 5.379823 5.403404 4.961113 4.481408 4.146353 3.022241 3.521006 2.593405 2.608295 1.514529 1.421529 0.000000 6.112857 6.251136 1.475309 5.234921 5.745487 3.119879 2.466351 2.469023 3.100205 3.632932 3.667814 4.489284 4.645864 5.478076 5.631317 5.171165 5.324361 0.000000 5.197215 7.636212 2.940537 5.021101 6.688953 1.108076 2.195215 4.354421 5.457573 2.175606 5.621403 3.525432 5.944661 4.797558 6.553259 5.123913 5.982868 2.970877 0.000000 5.490923 8.113366 3.456230 5.435813 7.126443 1.109326 2.161180 4.587509 5.869429 2.195335 5.990492 2.896708 5.872911 4.372235 6.458068 5.192558 6.126698 4.133060 1.771255 0.000000 6.949426 8.042257 2.168562 6.405788 7.371849 2.182141 1.121520 2.906463 4.384468 3.544024 5.121393 4.145573 5.410556 5.626075 6.510558 6.041100 6.489711 2.720578 2.448921 2.514965 0.000000 6.250804 7.158152 2.096868 5.645490 6.468401 2.178479 1.106601 2.548924 3.940940 2.949745 4.340957 2.868357 4.156055 4.327592 5.177969 4.958245 5.362385 3.389129 3.086592 2.408949 1.781579 0.000000 7.005480 6.238541 2.098280 6.003160 5.924723 3.928646 2.563055 1.106903 2.177580 4.284676 2.920046 3.937313 2.889510 4.943491 4.330469 5.131879 4.941843 3.393224 4.664946 4.469463 3.085947 2.144300 0.000000 7.899802 6.989498 2.165981 6.874286 6.781489 4.370353 2.881191 1.121704 2.183063 5.070808 3.549414 5.208178 4.182189 6.299924 5.653344 6.273574 6.068422 2.734153 4.736630 5.025137 2.874378 3.026203 1.784320 0.000000 7.958963 5.464331 3.462444 6.666699 5.665676 5.880683 4.601428 2.157257 1.109746 5.970412 2.192643 5.682018 2.863316 6.231445 4.332506 5.868059 5.118232 4.101958 6.401979 6.643900 5.043623 4.495911 2.431174 2.486699 0.000000 7.393221 5.197802 2.910453 6.107941 5.308359 5.422195 4.323381 2.190949 1.108219 5.533811 2.176146 5.686268 3.531704 6.263321 4.775796 5.658665 5.051827 2.907813 5.661599 6.364894 4.710732 4.645643 3.089549 2.467794 1.769725 0.000000 3.207293 5.315961 2.717743 2.647991 4.273138 2.167888 2.881760 4.010497 4.535601 1.105255 4.032911 2.165927 4.235899 2.827945 4.433966 2.725905 3.604310 3.077260 2.467436 3.090585 3.829053 3.415720 4.268966 4.872774 5.545571 4.875738 0.000000 3.053741 6.689339 4.044578 3.298705 5.504247 2.177554 3.542654 5.354662 6.128594 1.111826 5.656255 2.187655 5.541199 2.910076 5.556611 3.465609 4.715343 4.495402 2.491070 2.492315 4.347984 3.901719 5.383979 6.135339 7.066626 6.561422 1.791918 0.000000 6.461055 2.978553 4.051909 5.026158 3.391072 6.139861 5.380381 3.547506 2.184165 5.621715 1.107528 5.327605 2.178223 5.276873 2.852602 4.379163 3.290009 4.458034 6.598405 7.063888 6.159061 5.444024 3.908484 4.355106 2.536815 2.467503 4.898175 6.561756 0.000000 5.053903 3.286788 2.709823 3.696808 2.992028 4.502579 3.986327 2.850307 2.167815 3.928670 1.106266 3.896906 2.168456 4.042922 2.798497 3.203437 2.627519 3.119653 4.909937 5.481888 4.863084 4.235698 3.322104 3.831349 3.092580 2.502041 3.141101 4.851363 1.775740 0.000000 4.332893 6.750922 4.150449 4.236255 5.720560 2.864947 3.455054 4.916878 5.775415 2.187563 5.312172 1.108874 4.573044 2.171638 4.664605 3.504000 4.467981 5.280663 3.865434 2.733577 4.377447 3.027778 4.426121 5.765706 6.416281 6.572447 3.088745 2.520661 6.301553 4.945187 0.000000 4.523893 5.496172 2.794456 3.844867 4.657724 2.762612 2.654291 3.336014 4.025252 2.157134 3.566094 1.102028 2.917674 2.179056 3.360028 2.894472 3.395107 4.074861 3.764638 3.186366 3.737793 2.240086 2.899555 4.314293 4.669508 4.866743 2.514665 3.082130 4.589184 3.319922 1.780471 0.000000 5.611025 4.559202 3.059447 4.522555 4.163755 4.338874 3.631404 2.751172 2.790323 3.862219 2.173908 2.958567 1.105454 3.295699 2.189194 3.367149 2.982793 4.332214 5.214469 4.922996 4.592799 3.166942 2.239737 3.802855 3.146402 3.814241 3.753230 4.859945 3.087056 2.537912 3.639835 1.970116 0.000000 6.849072 4.267519 4.335956 5.604081 4.384523 6.040469 5.166060 3.540225 2.867585 5.569218 2.186236 4.671159 1.109508 4.682868 2.178647 4.440741 3.508033 5.412995 6.847341 6.661492 6.002701 4.709595 3.123262 4.413214 2.691035 3.845044 5.299747 6.552875 2.519043 3.089712 5.330526 3.732516 1.773991 0.000000 2.382001 5.603452 5.367273 2.604352 4.395915 4.384981 5.201420 6.217512 6.573076 2.948985 5.576677 2.194247 4.870440 1.105198 4.191985 2.128758 3.411207 6.198403 5.073418 4.603758 6.247333 5.061240 5.941311 7.243688 7.311687 7.252695 3.274389 2.798710 6.289997 4.995864 2.458583 3.084890 4.392513 5.772728 0.000000 3.783372 5.010452 5.054264 3.341851 4.059796 4.761250 5.055436 5.491626 5.704149 3.547700 4.667556 2.180978 3.582429 1.104009 2.888726 2.136879 2.750620 6.159018 5.661732 5.025679 6.144514 4.631355 5.010165 6.557347 6.233343 6.558325 3.797009 3.910722 5.356630 4.423932 2.497088 2.443584 3.131594 4.299494 1.786278 0.000000 5.230207 3.710326 5.254842 4.223874 3.349484 6.027652 5.772743 5.132213 4.771891 5.010285 3.536276 3.795885 2.190175 3.023044 1.107440 2.893963 2.172423 6.348762 6.899477 6.526127 6.831289 5.309522 4.669884 6.201341 5.013047 5.664361 4.868413 5.686066 3.881265 3.761001 4.378248 3.367948 2.443283 2.548403 3.930891 2.342031 0.000000 5.746585 2.313682 5.510089 4.471689 2.569583 6.815804 6.419050 5.236289 4.365454 5.831481 2.937502 4.959267 2.180851 4.219489 1.107725 3.439991 2.100150 6.319991 7.521558 7.526096 7.429389 6.164217 5.069883 6.258113 4.558556 5.038022 5.359353 6.568332 2.756316 3.281644 5.767952 4.449698 3.080801 2.426080 5.127607 3.862474 1.788089 0.000000 7.161239 7.262120 2.170948 6.339172 6.828708 3.651321 2.826405 2.808014 3.586988 4.490982 4.486205 5.370497 5.484574 6.485060 6.605129 6.268290 6.404897 1.120149 3.369106 4.516794 2.617672 3.750985 3.752939 2.604038 4.426345 3.256863 4.078464 5.311435 5.232777 4.100406 6.043673 4.911151 5.132872 6.125703 7.194577 7.132998 7.300200 7.270741 0.000000 5.503969 6.442827 2.126345 4.820052 5.764859 2.746754 2.688187 3.421817 4.056991 3.180517 4.337174 4.346569 5.217209 5.301135 5.972382 5.003262 5.404287 1.103939 2.299398 3.788010 2.982470 3.727868 4.214132 3.767600 5.106556 3.886597 2.588650 3.839143 5.116131 3.566549 5.123085 4.207269 4.854938 6.107067 5.854082 6.133284 6.652925 6.717087 1.798600 0.000000 6.204213 5.584154 2.124746 5.156994 5.247955 4.049865 3.415556 2.708796 2.736986 4.253497 3.195401 4.989986 4.447924 5.725939 5.378450 5.139146 5.053099 1.103175 3.926778 5.109894 3.766104 4.210565 3.736041 3.042432 3.769145 2.257041 3.477120 5.110057 3.769091 2.634076 5.905864 4.527219 4.403809 5.192999 6.499365 6.371970 6.238415 5.903626 1.799285 1.779807 0.000000 2.108855 3.281367 5.423107 1.039494 2.069860 5.536170 6.084945 6.255245 5.934191 4.151752 4.670721 4.282173 4.810586 3.390323 3.990852 2.043287 2.479721 5.570259 5.751875 6.342888 7.090464 6.413218 6.520518 7.271708 6.828276 6.156845 3.388348 4.243946 4.889756 3.775399 5.232142 4.660436 5.012812 5.834391 3.560420 4.118400 4.552255 4.408105 6.676419 5.193117 5.292266 0.000000 0.995956 5.789609 5.500659 1.953810 4.510356 4.394140 5.540476 6.730114 7.008253 3.034747 6.103303 3.646278 6.092197 3.221448 5.566257 2.967806 4.244466 5.659046 4.463423 4.910646 6.430328 5.947407 6.902160 7.643993 7.995906 7.299968 2.790156 2.434209 6.700642 5.135573 4.246013 4.514735 5.800056 7.177301 2.776270 4.264693 5.813077 6.341637 6.645809 4.921720 5.857240 2.635972 0.000000 C13H25N3O2 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 0 230.1579999999999 AuxInfo=1/0/N:18,10,11,12,13,6,9,14,15,7,8,16,17,4,5,3,1,2/CRV:12.3,13.3,15.2,18.1/rA:43OO1NNN2CCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;;s3s6;s3;s8;s6;s9;s10;s11;s12;s13;s4s14;s5s15s16;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s18;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4624161 0.3512505 0.2466204 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= 11676 LenP2D= 37783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.45D-04 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= 225 226 226 226 226 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -823.461245425462 -823.417237514594 0.044007910868 -822.899916055355 0.517321459239 -823.496486674217 -0.596570618862 -823.713743881459 -0.217257207242 -823.775287935528 -0.061544054069 -823.850910203535 -0.075622268007 -823.850355283217 0.000554920317 -823.856427243303 -0.006071960086 -823.857021524257 -0.000594280954 -823.857096395638 -0.000074871381 -823.857136300298 -0.000039904659 -823.857144532706 -0.000008232408 -823.857450225125 -0.000305692419 -823.857450482972 -0.000000257847 -823.857450076098 0.000000406874 -823.857450593423 -0.000000517326 -823.857450712992 -0.000000119568 -823.857450718464 -0.000000005472 -823.857450718879 -0.000000000415 -823.857450718911 -0.000000000032 -823.857450718913 -0.000000000003 -823.857450719 22 8.197397087885e+02 -4.873832749211e+03 1.753355717726e+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=359038404. 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= 1.12D-14 1.00D-09 XBig12= 6.14D+02 1.76D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.21D+02 1.71D+00. 129 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 4.38D-01 8.48D-02. 129 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 1.11D-04 9.52D-04. 59 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 1.10D-08 2.39D-05. 4 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.77D-12 2.06D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 6.56D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.62D-14 Solved reduced A of dimension 581 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.442 13.120 210.473 5.757 1.935 145.611 263.713 71.800 499.420 32.589 33.624 274.023 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4272.400S Mon Mar 5 23:28:19 2018 -18.82580 -18.75053 -14.07835 -14.05091 -13.98872 -9.97653 -9.92474 -9.92185 -9.91743 -9.91646 -9.91056 -9.90582 -9.90088 -9.89906 -9.89298 -9.88760 -9.88694 -9.87558 -1.00751 -0.97527 -0.83733 -0.83602 -0.73801 -0.73523 -0.70775 -0.69382 -0.66537 -0.64137 -0.62139 -0.60262 -0.57407 -0.55162 -0.53764 -0.51894 -0.50265 -0.49698 -0.48929 -0.43952 -0.43601 -0.42865 -0.41726 -0.40675 -0.40472 -0.39623 -0.39268 -0.38395 -0.38077 -0.37141 -0.36220 -0.35903 -0.35322 -0.34027 -0.33351 -0.33218 -0.32322 -0.31426 -0.31350 -0.30528 -0.29882 -0.29300 -0.28912 -0.28369 -0.27927 -0.27658 -0.27217 -0.26653 -0.26072 -0.19005 -0.16224 -0.14247 -0.10319 -0.01807 0.00678 0.04050 0.05669 0.06751 0.08371 0.09567 0.09640 0.10317 0.10755 0.11028 0.11728 0.11901 0.12998 0.13507 0.14057 0.14349 0.14824 0.15234 0.15474 0.15845 0.16644 0.16878 0.17107 0.17277 0.17672 0.17716 0.18248 0.18991 0.19473 0.19624 0.20570 0.21077 0.21956 0.22664 0.23226 0.23900 0.24273 0.24542 0.24889 0.26067 0.26541 0.26582 0.27180 0.28834 0.30528 0.30904 0.31651 0.32208 0.32439 0.33690 0.34524 0.35354 0.36096 0.37131 0.37417 0.37906 0.38109 0.39036 0.40895 0.41641 0.43026 0.43114 0.43445 0.44032 0.44448 0.44780 0.45826 0.46677 0.47452 0.48129 0.48805 0.49458 0.51523 0.52566 0.53347 0.54431 0.55481 0.56221 0.57256 0.58269 0.60209 0.61351 0.62241 0.67001 0.67360 0.68584 0.70323 0.71308 0.73058 0.76038 0.78982 0.79654 0.80953 0.81990 0.84742 0.85485 0.86329 0.88123 0.89999 0.91346 0.92101 0.93076 0.96913 0.97045 0.97421 0.99804 1.01552 1.02264 1.02367 1.04144 1.05005 1.06295 1.07301 1.09156 1.10302 1.11336 1.12953 1.13144 1.14055 1.15348 1.16773 1.18436 1.19379 1.21085 1.22356 1.24858 1.26485 1.28675 1.30875 1.31492 1.35559 1.37198 1.39037 1.42933 1.47074 1.54167 1.56135 1.58808 1.59675 1.71017 22.39273 22.50297 22.54669 22.56204 22.60857 22.61526 22.63689 22.64991 22.65910 22.67432 22.68875 22.70023 22.71508 31.41287 31.51695 31.53615 41.42571 41.53511 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 O N N N 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 -0.393337 -0.290667 -0.097535 -0.341127 -0.083802 -0.457465 -0.351216 -0.350886 -0.457076 -0.359290 -0.334074 -0.383940 -0.389799 -0.527893 -0.488702 0.341789 0.023206 -0.650031 0.211119 0.204588 0.187772 0.207362 0.205247 0.185600 0.198992 0.210810 0.241479 0.164735 0.214231 0.217444 0.207783 0.238336 0.201248 0.202555 0.244064 0.223447 0.201527 0.239125 0.191915 0.227286 0.241222 0.349525 0.374435 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N N C C C C C C C C C C C C C -0.018903 -0.290667 -0.097535 0.008398 -0.083802 -0.041759 0.043918 0.039961 -0.047275 0.046924 0.097602 0.062180 0.014003 -0.060382 -0.048050 0.341789 0.023206 0.010392 0.00000 1.91418164e+00 1.62268941e+00 6.67764362e-01 1.68441636e+02 1.31200377e+01 2.10473440e+02 5.75661253e+00 1.93450588e+00 1.45611208e+02 -5.6779 -0.0010 -0.0009 -0.0007 7.8910 15.1461 46.3017 47.5042 49.4072 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 46.2604 47.4697 49.3554 84.3680 101.2622 134.0165 148.6554 161.0921 164.8328 175.2666 191.9192 194.6533 214.9233 220.7448 260.0407 278.4376 282.6313 298.9472 310.1770 325.3788 332.5591 361.9322 377.5775 379.5761 427.9166 435.2515 456.5670 507.9234 570.9073 582.8979 632.5813 685.6550 700.1427 722.8134 729.5133 768.4462 789.0226 815.6264 827.7106 834.2586 860.9417 877.7963 915.9454 923.4241 946.1664 967.6860 985.9936 1007.8724 1015.8800 1030.5449 1048.1868 1068.3504 1071.4031 1084.2888 1099.8667 1108.5581 1115.2392 1136.6201 1147.8868 1166.3835 1173.7613 1192.9718 1210.8044 1227.4567 1250.0123 1261.4106 1266.3997 1269.0079 1288.1709 1292.5006 1301.5787 1306.9103 1315.6736 1322.6398 1329.4720 1339.6750 1344.0324 1349.8061 1353.0914 1354.5047 1365.5620 1369.4365 1386.5969 1420.6415 1428.6353 1448.0787 1454.2766 1457.1236 1461.3805 1463.7910 1467.0213 1468.9284 1474.0333 1476.4024 1479.5165 1485.1189 1489.4118 1554.9922 2832.9493 2842.8990 2857.3400 2949.8361 2968.6204 2971.9103 2977.7183 2981.6451 2982.8207 2990.5876 3004.8840 3008.4674 3012.0732 3020.6231 3027.3120 3030.8144 3032.1839 3041.3350 3046.4502 3058.3267 3066.3005 3083.7633 3085.4998 3302.8975 3493.1022 6.0651 3.7818 4.2785 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