Gaussian 09 GINC-KIMIK2070 CBGUSER 000233173 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.1366999999999 0 1 AuxInfo=1/0/N:17,15,12,6,8,5,13,9,16,14,11,10,7,4,3,1,2/rA:43OOOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2s5;s6;s1s8;s2;s3s10;;s4s12;s3;s12;s4s14;s15;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27702.inp" -scrdir="/scratch/" chk=000233173.chk nprocshared=4 mem=3GB #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 000233173 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 4 5 5 5 5 6 6 6 7 8 8 8 9 9 10 10 10 11 11 12 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 7 9 7 10 11 14 13 16 6 7 18 19 8 20 21 22 9 23 24 25 26 11 27 28 29 30 13 15 31 32 33 34 16 35 36 17 37 38 39 40 41 42 43 1.4144 1.4523 1.4426 1.4432 1.4497 1.4473 1.4512 1.4475 1.5339 1.5314 1.1066 1.1082 1.5328 1.1048 1.1096 1.1099 1.5266 1.1162 1.1062 1.109 1.1026 1.53 1.1097 1.1025 1.1022 1.1064 1.5287 1.5328 1.1061 1.113 1.1036 1.1026 1.5292 1.102 1.108 1.5258 1.1186 1.1069 1.102 1.1072 1.0964 1.0959 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 13 6 6 6 7 7 18 5 5 5 8 8 20 1 1 1 2 2 5 6 6 6 9 9 23 1 1 1 8 8 25 2 2 2 11 11 27 3 3 3 10 10 29 13 13 13 15 15 31 4 4 4 12 12 33 3 3 3 16 16 35 12 12 12 17 17 37 4 4 4 14 14 39 15 15 15 41 41 42 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 16 16 16 17 17 17 17 17 17 9 10 14 16 7 18 19 18 19 19 8 20 21 20 21 21 2 5 22 5 22 22 9 23 24 23 24 24 8 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 15 31 32 31 32 32 12 33 34 33 34 34 16 35 36 35 36 36 17 37 38 37 38 38 14 39 40 39 40 40 41 42 43 42 43 43 116.5775 116.8521 114.1317 113.8682 111.5013 110.342 109.9674 108.8449 109.1669 106.8968 110.7318 110.1016 109.1773 110.4554 109.7063 106.572 110.9594 114.8269 102.3803 104.3973 109.1046 115.2452 109.9714 110.5685 110.0954 109.4993 110.1816 106.4674 110.8873 107.7179 101.5371 112.5554 113.1786 110.3018 105.5369 111.2025 105.7115 111.1055 112.4907 110.5668 104.6751 107.512 110.7295 112.7713 110.6556 110.3198 112.6475 109.8862 108.3234 110.2575 109.6337 105.8475 103.7883 108.7803 108.9507 112.0531 113.4398 109.5642 104.0804 108.0396 110.7236 112.9066 110.7285 110.18 111.7678 109.3068 110.1347 109.6737 109.8406 105.948 103.5725 109.1418 109.9877 112.7719 111.0563 110.1047 111.6002 111.2002 111.7303 107.3544 107.343 107.3746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 7 10 10 10 7 7 7 14 14 14 11 11 11 16 16 16 13 13 13 7 7 7 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 23 23 23 24 24 24 2 2 2 27 27 27 28 28 28 15 15 15 31 31 31 32 32 32 13 13 13 31 31 31 32 32 32 3 3 3 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 7 7 7 9 9 9 7 7 7 10 10 10 11 11 11 14 14 14 13 13 13 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 5 22 8 25 26 1 5 22 11 27 28 10 29 30 16 35 36 12 33 34 14 39 40 8 20 21 8 20 21 8 20 21 1 2 22 1 2 22 1 2 22 9 23 24 9 23 24 9 23 24 1 25 26 1 25 26 1 25 26 3 29 30 3 29 30 3 29 30 4 33 34 4 33 34 4 33 34 17 37 38 17 37 38 17 37 38 4 39 40 4 39 40 4 39 40 41 42 43 41 42 43 41 42 43 -69.6333 48.4392 174.0771 -53.5898 69.9777 -174.1116 -39.4152 -163.6468 72.6493 132.616 12.0367 -108.0001 157.4352 -82.4204 38.1606 -161.0639 78.6897 -42.0488 -177.7974 -58.3387 61.0495 -176.7843 62.8655 -58.0267 49.7999 172.2413 -71.0887 -71.2851 51.1563 167.8264 171.0366 -66.522 50.148 -45.634 76.0795 -164.2752 76.3199 -161.9667 -42.3213 -167.3357 -45.6222 74.0232 -55.8748 -176.9191 65.7141 -178.1097 60.846 -56.5209 64.6996 -56.3447 -173.7115 56.3692 -64.3757 169.7135 178.0532 57.3083 -68.6026 -65.1682 174.0869 48.176 -111.9147 131.5162 7.4096 8.7279 -107.8411 128.0523 133.2943 16.7253 -107.3813 -94.7131 148.0882 23.3775 141.9281 24.7295 -99.9812 26.7333 -90.4653 144.824 178.5631 56.9617 -59.0484 -58.285 -179.8864 64.1035 57.8645 -63.7369 -179.7471 119.5363 -122.6119 1.5188 -123.5542 -5.7024 118.4283 0.5245 118.3764 -117.4929 -60.1082 -179.9542 60.0862 61.2813 -58.5647 -178.5244 177.3353 57.4893 -62.4704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 258 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= 11935 NPrTT= 59088 LenC2= 10904 LenP2D= 34526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.33D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00282 0.00347 0.00403 0.00425 0.00551 0.00625 0.00674 0.00867 0.01052 0.01092 0.01282 0.01767 0.02691 0.03036 0.03462 0.03539 0.03811 0.04145 0.04772 0.04796 0.04840 0.04873 0.05061 0.05128 0.05228 0.05322 0.05374 0.05497 0.05546 0.05613 0.05749 0.05754 0.05847 0.05915 0.05969 0.06216 0.06435 0.07224 0.07668 0.07888 0.07902 0.08027 0.08344 0.08421 0.08456 0.09371 0.10079 0.11050 0.11080 0.11106 0.11183 0.11492 0.11799 0.12200 0.12210 0.12403 0.12486 0.13438 0.13506 0.13662 0.14043 0.14399 0.15048 0.15966 0.16004 0.16028 0.16394 0.19531 0.21544 0.21882 0.21935 0.22046 0.22260 0.22572 0.23370 0.25219 0.25858 0.27399 0.28205 0.28474 0.29001 0.29401 0.29495 0.29620 0.29919 0.30151 0.31553 0.31896 0.32108 0.32331 0.32631 0.32652 0.32717 0.32757 0.32824 0.32843 0.32912 0.32931 0.32973 0.32990 0.33016 0.33069 0.33162 0.33324 0.33390 0.33429 0.33438 0.33442 0.33468 0.33798 0.34102 0.34138 0.34597 0.36750 0.37887 0.38130 0.38566 0.38808 0.39805 0.40834 0.43983 0.69413 RFO step: Lambda=-3.59101153D-08. 1 2 3 0.00152198 0.00000338 0.00000000 0.00000072 0.00000002 0.00000002 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 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 2.76155 2.81791 2.76868 2.78428 2.77312 2.76917 2.77779 2.76487 2.92243 2.90271 2.09193 2.08792 2.92445 2.09012 2.09030 2.09583 2.90765 2.09180 2.09420 2.09272 2.08360 2.87654 2.09132 2.09893 2.10664 2.10056 2.89615 2.91864 2.09685 2.09360 2.10599 2.10581 2.87612 2.10625 2.10022 2.91628 2.08915 2.09784 2.10608 2.10143 2.09096 2.09029 2.09178 1.96805 1.98767 1.95525 1.95935 1.93641 1.91836 1.94252 1.88006 1.89838 1.88631 1.92029 1.92026 1.90337 1.93151 1.90941 1.87831 1.94997 1.96594 1.80220 1.85573 1.92893 1.96334 1.92078 1.93253 1.91578 1.90593 1.90975 1.87849 1.93583 1.90086 1.81363 1.94348 1.95694 1.90821 1.89141 1.92324 1.90274 1.91303 1.92015 1.91315 1.89130 1.91573 1.93204 1.91827 1.91310 1.89350 1.97273 1.89180 1.89759 1.91797 1.91335 1.86726 1.88350 1.91519 1.91381 1.93381 1.93137 1.88630 1.89774 1.91623 1.93303 1.90920 1.91304 1.89451 1.96619 1.89104 1.90365 1.92555 1.91480 1.85934 1.89947 1.91607 1.93531 1.91340 1.90753 1.89201 1.93658 1.94500 1.94208 1.87902 1.87876 1.87945 -1.11815 0.96937 3.09182 -1.00007 1.14469 -3.10610 -1.05482 3.07701 0.94142 2.63032 0.53718 -1.56314 3.08081 -1.10738 0.98238 3.08653 0.99836 -1.09361 3.13873 -1.03564 1.03369 -3.06101 1.12793 -0.96226 0.93227 3.06478 -1.16204 -1.14524 0.98727 3.04363 3.04878 -1.10190 0.95446 -0.93434 1.20698 -2.96255 1.16607 -2.97580 -0.86215 -3.07660 -0.93529 1.17837 -0.96966 -3.07850 1.13316 -3.09549 1.07885 -0.99267 1.12099 -0.98785 -3.05937 0.99590 -1.12402 3.01479 3.12065 1.00073 -1.14365 -1.11055 3.05272 0.90834 -1.41657 2.77321 0.69363 0.68294 -1.41047 2.79314 2.78783 0.69442 -1.38516 -1.08631 3.09974 1.00770 3.06637 0.96923 -1.12281 1.04245 -1.05469 3.13645 3.13295 0.99767 -1.01969 -1.03446 3.11344 1.09608 1.01307 -1.12222 -3.13958 1.39087 -2.79642 -0.72498 -2.79978 -0.70388 1.36757 -0.72449 1.37141 -2.84033 -1.04931 3.14015 1.04215 1.06643 -1.02730 -3.12530 3.10964 1.01592 -1.08208 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00005 0.00000 0.00005 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 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-0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00004 0.00002 0.00000 0.00001 -0.00009 -0.00007 0.00003 0.00002 0.00001 0.00001 -0.00008 -0.00002 -0.00003 -0.00001 0.00003 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00007 -0.00009 -0.00009 -0.00009 0.00005 0.00002 -0.00004 0.00002 -0.00004 -0.00001 0.00004 -0.00005 0.00000 -0.00003 0.00004 0.00000 0.00009 0.00011 -0.00003 0.00006 -0.00011 -0.00013 -0.00003 0.00002 -0.00001 0.00005 -0.00004 0.00000 -0.00002 0.00013 0.00001 -0.00002 -0.00005 -0.00004 -0.00005 0.00011 0.00007 -0.00004 0.00007 -0.00016 -0.00002 0.00004 0.00010 -0.00002 -0.00003 -0.00007 0.00010 -0.00002 -0.00003 0.00001 -0.00003 -0.00003 0.00001 0.00015 0.00000 -0.00017 0.00001 0.00000 0.00000 0.00001 -0.00005 -0.00004 0.00003 0.00005 0.00000 0.00003 0.00003 0.00000 0.00004 -0.00009 0.00002 -0.00009 0.00006 -0.00002 -0.00003 0.00006 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00045 -0.00023 -0.00035 0.00002 0.00006 0.00008 -0.00002 -0.00025 -0.00007 0.00107 0.00108 0.00116 -0.00076 -0.00077 -0.00077 -0.00042 -0.00039 -0.00042 0.00143 0.00132 0.00141 0.00158 0.00165 0.00160 -0.00019 -0.00023 -0.00026 -0.00026 -0.00030 -0.00033 -0.00022 -0.00027 -0.00029 0.00034 0.00056 0.00039 0.00040 0.00063 0.00046 0.00038 0.00061 0.00043 -0.00004 -0.00010 -0.00011 0.00001 -0.00004 -0.00006 0.00001 -0.00005 -0.00006 0.00011 -0.00002 0.00008 0.00015 0.00002 0.00012 0.00016 0.00003 0.00013 0.00027 0.00025 0.00037 0.00035 0.00033 0.00045 0.00018 0.00016 0.00027 0.00044 0.00035 0.00045 0.00037 0.00028 0.00038 0.00044 0.00035 0.00045 0.00037 0.00036 0.00044 0.00042 0.00041 0.00048 0.00037 0.00035 0.00043 -0.00143 -0.00155 -0.00151 -0.00144 -0.00155 -0.00151 -0.00139 -0.00150 -0.00146 0.00026 0.00026 0.00024 0.00030 0.00029 0.00027 0.00021 0.00020 0.00018 2.76150 2.81785 2.76874 2.78417 2.77306 2.76930 2.77775 2.76500 2.92242 2.90273 2.09192 2.08794 2.92444 2.09012 2.09031 2.09582 2.90768 2.09178 2.09422 2.09274 2.08359 2.87652 2.09136 2.09895 2.10664 2.10057 2.89605 2.91857 2.09688 2.09362 2.10600 2.10582 2.87604 2.10623 2.10019 2.91627 2.08918 2.09785 2.10605 2.10140 2.09096 2.09028 2.09179 1.96811 1.98758 1.95516 1.95927 1.93646 1.91838 1.94248 1.88008 1.89834 1.88630 1.92033 1.92021 1.90337 1.93148 1.90944 1.87831 1.95006 1.96605 1.80217 1.85579 1.92882 1.96321 1.92074 1.93256 1.91577 1.90598 1.90971 1.87849 1.93581 1.90098 1.81364 1.94346 1.95689 1.90818 1.89136 1.92335 1.90281 1.91300 1.92021 1.91299 1.89128 1.91577 1.93215 1.91825 1.91307 1.89343 1.97283 1.89177 1.89757 1.91799 1.91331 1.86723 1.88351 1.91534 1.91381 1.93364 1.93138 1.88630 1.89774 1.91625 1.93298 1.90916 1.91307 1.89456 1.96618 1.89107 1.90367 1.92554 1.91484 1.85925 1.89948 1.91598 1.93538 1.91338 1.90750 1.89207 1.93658 1.94502 1.94206 1.87901 1.87875 1.87946 -1.11861 0.96913 3.09147 -1.00005 1.14475 -3.10601 -1.05485 3.07676 0.94136 2.63139 0.53826 -1.56197 3.08006 -1.10815 0.98162 3.08610 0.99797 -1.09403 3.14016 -1.03431 1.03511 -3.05943 1.12959 -0.96066 0.93208 3.06455 -1.16230 -1.14550 0.98697 3.04330 3.04855 -1.10217 0.95417 -0.93400 1.20754 -2.96216 1.16647 -2.97517 -0.86169 -3.07622 -0.93468 1.17880 -0.96970 -3.07860 1.13305 -3.09548 1.07881 -0.99273 1.12100 -0.98790 -3.05944 0.99602 -1.12404 3.01487 3.12081 1.00075 -1.14353 -1.11038 3.05275 0.90847 -1.41630 2.77346 0.69400 0.68329 -1.41013 2.79359 2.78801 0.69458 -1.38488 -1.08587 3.10009 1.00815 3.06674 0.96951 -1.12243 1.04289 -1.05434 3.13691 3.13333 0.99803 -1.01925 -1.03404 3.11385 1.09657 1.01343 -1.12186 -3.13915 1.38943 -2.79797 -0.72648 -2.80122 -0.70544 1.36605 -0.72588 1.36990 -2.84179 -1.04905 3.14041 1.04239 1.06672 -1.02701 -3.12503 3.10985 1.01612 -1.08190 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000007 0.007537 0.001522 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.198756e-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 2 3 3 4 4 5 5 5 5 6 6 6 7 8 8 8 9 9 10 10 10 11 11 12 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 7 9 7 10 11 14 13 16 6 7 18 19 8 20 21 22 9 23 24 25 26 11 27 28 29 30 13 15 31 32 33 34 16 35 36 17 37 38 39 40 41 42 43 1.4613 1.4912 1.4651 1.4734 1.4675 1.4654 1.4699 1.4631 1.5465 1.5361 1.107 1.1049 1.5476 1.106 1.1061 1.1091 1.5387 1.1069 1.1082 1.1074 1.1026 1.5222 1.1067 1.1107 1.1148 1.1116 1.5326 1.5445 1.1096 1.1079 1.1144 1.1143 1.522 1.1146 1.1114 1.5432 1.1055 1.1101 1.1145 1.112 1.1065 1.1061 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 11 13 6 6 6 7 7 18 5 5 5 8 8 20 1 1 1 2 2 5 6 6 6 9 9 23 1 1 1 8 8 25 2 2 2 11 11 27 3 3 3 10 10 29 13 13 13 15 15 31 4 4 4 12 12 33 3 3 3 16 16 35 12 12 12 17 17 37 4 4 4 14 14 39 15 15 15 41 41 42 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 16 16 16 17 17 17 17 17 17 9 10 14 16 7 18 19 18 19 19 8 20 21 20 21 21 2 5 22 5 22 22 9 23 24 23 24 24 8 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 15 31 32 31 32 32 12 33 34 33 34 34 16 35 36 35 36 36 17 37 38 37 38 38 14 39 40 39 40 40 41 42 43 42 43 43 112.7607 113.8851 112.0276 112.2627 110.9479 109.9141 111.2984 107.7194 108.769 108.0777 110.0246 110.0229 109.0551 110.6674 109.4009 107.6192 111.7248 112.6402 103.2585 106.3253 110.5194 112.491 110.0525 110.726 109.7659 109.2017 109.4204 107.6294 110.915 108.911 103.9134 111.3533 112.1242 109.3324 108.3696 110.1936 109.019 109.6086 110.0164 109.6153 108.3633 109.7633 110.6979 109.9089 109.6127 108.4894 113.0292 108.392 108.7242 109.8917 109.6267 106.9864 107.9165 109.7321 109.6533 110.7991 110.6591 108.0769 108.7326 109.7921 110.7546 109.3891 109.6091 108.5477 112.6542 108.3486 109.071 110.3256 109.7101 106.5325 108.8314 109.7828 110.8853 109.6296 109.2931 108.4042 110.958 111.4401 111.2728 107.6597 107.6453 107.6847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 7 7 7 10 10 10 7 7 7 14 14 14 11 11 11 16 16 16 13 13 13 7 7 7 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 23 23 23 24 24 24 2 2 2 27 27 27 28 28 28 15 15 15 31 31 31 32 32 32 13 13 13 31 31 31 32 32 32 3 3 3 35 35 35 36 36 36 12 12 12 37 37 37 38 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 7 7 7 9 9 9 7 7 7 10 10 10 11 11 11 14 14 14 13 13 13 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 2 5 22 8 25 26 1 5 22 11 27 28 10 29 30 16 35 36 12 33 34 14 39 40 8 20 21 8 20 21 8 20 21 1 2 22 1 2 22 1 2 22 9 23 24 9 23 24 9 23 24 1 25 26 1 25 26 1 25 26 3 29 30 3 29 30 3 29 30 4 33 34 4 33 34 4 33 34 17 37 38 17 37 38 17 37 38 4 39 40 4 39 40 4 39 40 41 42 43 41 42 43 41 42 -64.0654 55.5405 177.1484 -57.2997 65.5861 -177.9661 -60.4369 176.2996 53.9396 150.7061 30.7784 -89.5611 176.5176 -63.448 56.2865 176.8451 57.202 -62.6591 179.8361 -59.3376 59.2263 -175.3831 64.6258 -55.1336 53.4152 175.5988 -66.5802 -65.6174 56.5662 174.3872 174.682 -63.1344 54.6866 -53.5336 69.1546 -169.7418 66.8109 -170.501 -49.3973 -176.2763 -53.5881 67.5155 -55.5575 -176.3853 64.9253 -177.3586 61.8136 -56.8758 64.228 -56.5998 -175.2892 57.0611 -64.4014 172.7348 178.8003 57.3377 -65.526 -63.6297 174.9077 52.0439 -81.1633 158.8932 39.7422 39.1295 -80.8139 160.035 159.7308 39.7874 -79.3636 -62.2407 177.6021 57.7371 175.6899 55.5327 -64.3323 59.7278 -60.4294 179.7056 179.505 57.1624 -58.4239 -59.2702 178.3872 62.8009 58.0444 -64.2982 -179.8845 79.6907 -160.2233 -41.5381 -160.4155 -40.3295 78.3558 -41.5102 78.5758 -162.7389 -60.1211 179.9173 59.7108 61.1018 -58.8598 -179.0663 178.1694 58.2078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.1366999999999 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6.037768 1.536050 2.539612 0.000000 2.495838 3.571226 4.783020 5.134158 2.534866 1.547550 2.929039 0.000000 1.491172 2.960677 3.640486 4.468480 2.934129 2.528895 2.458713 1.538664 0.000000 2.937145 1.473379 2.424464 5.270922 3.764164 4.349256 2.462833 4.637567 3.605996 0.000000 4.023083 2.429309 1.467470 4.358334 4.788641 4.981698 3.706892 5.234788 4.211514 1.522200 0.000000 6.606049 6.887719 5.245997 2.428082 7.411775 6.160528 7.267125 5.362683 5.199731 7.190825 6.546089 0.000000 6.303276 6.497662 4.302200 1.469945 7.468076 6.445346 7.014775 5.650926 5.067873 6.490594 5.704683 1.532574 0.000000 5.275366 4.311142 1.465382 2.427891 6.288679 5.901682 5.420010 5.778442 4.787803 3.752764 2.431839 4.848944 3.760144 0.000000 5.555360 6.091629 5.106064 2.971111 6.207197 4.889171 6.233576 3.983510 4.077818 6.631235 6.289173 1.544478 2.566350 5.125866 0.000000 5.680806 5.289933 2.428224 1.463107 6.957517 6.343586 6.151487 5.883281 4.899490 4.848209 3.757173 3.759998 2.435366 1.521976 4.321559 0.000000 6.440531 6.998427 6.459943 4.376459 6.658485 5.188698 7.010137 4.397214 4.965802 7.760920 7.517098 2.569639 3.941289 6.500920 1.543227 5.788185 0.000000 2.782567 3.351701 5.985939 7.392438 1.107001 2.187074 2.149409 2.822650 3.361758 4.581328 5.739212 8.068383 8.188846 7.247668 6.759131 7.824209 7.098927 0.000000 3.428112 2.575016 5.474493 7.088760 1.104880 2.203100 2.161559 3.506218 3.920226 3.959400 4.926707 8.075114 8.128232 6.607211 6.942547 7.452633 7.345713 1.790330 0.000000 3.936755 3.973631 5.946571 6.407065 2.187756 1.106045 3.497561 2.196925 3.496737 5.392954 5.996387 6.620286 7.116526 6.838949 5.279234 7.236671 5.257235 2.504331 2.566208 0.000000 3.343008 2.682468 4.291676 4.959114 2.175346 1.106141 2.827457 2.180758 2.798652 4.011017 4.343671 5.678983 5.905716 5.115804 4.588051 5.654653 5.000672 3.092264 2.497945 1.785365 0.000000 2.027063 2.125032 4.706196 6.971784 2.211979 3.516359 1.109067 3.894251 3.358165 2.692798 4.153054 8.294694 7.954887 6.124381 7.280664 6.932021 8.077147 2.456175 2.586014 4.361323 3.875542 0.000000 3.445867 4.335864 5.017848 4.691086 3.504398 2.198339 3.933617 1.106933 2.170975 5.343467 5.680013 4.503628 5.025891 5.777945 3.042162 5.667668 3.300750 3.842829 4.364910 2.560857 2.508415 4.947837 0.000000 2.773135 4.300781 5.717386 6.108393 2.815339 2.187003 3.328663 1.108204 2.174746 5.347962 6.128580 6.141068 6.487807 6.785255 4.688174 6.836604 4.925997 2.651028 3.843979 2.515472 3.096455 4.088789 1.787863 0.000000 2.126118 2.662698 2.655376 3.497845 3.356664 2.827513 2.753337 2.198804 1.107420 3.144049 3.385457 4.588629 4.298229 3.712371 3.694242 3.885854 4.783560 4.050901 4.153253 3.846504 2.644957 3.722601 2.512019 3.105055 0.000000 2.056696 3.928098 4.087871 4.593480 3.907481 3.503635 3.351726 2.204784 1.102593 4.319610 4.871753 5.091699 4.909668 5.159411 4.007239 4.991622 4.958087 4.142103 4.943280 4.363196 3.836754 4.080538 2.573791 2.493180 1.802923 0.000000 2.473279 2.126334 2.514805 5.259268 4.025240 4.592624 2.545260 4.532110 3.255275 1.106678 2.161597 7.085925 6.311127 3.945853 6.504893 4.775682 7.707602 4.668155 4.466440 5.681189 4.436932 2.678327 5.260566 5.123513 2.948897 3.729704 0.000000 3.676644 2.114503 3.368623 6.303303 4.216731 5.067500 2.962048 5.522479 4.575334 1.110708 2.169838 8.281146 7.555867 4.572478 7.728386 5.783004 8.826276 4.954691 4.198103 6.044263 4.776438 2.809889 6.307167 6.146584 4.218372 5.288142 1.812098 0.000000 4.876034 3.374483 2.121917 4.973915 5.771537 6.072519 4.591972 6.298674 5.183975 2.171527 1.114784 7.292895 6.289780 2.720871 7.188592 4.084363 8.482948 6.680755 5.855600 7.089629 5.449701 4.849639 6.752965 7.156611 4.383194 5.740157 2.646512 2.390430 0.000000 4.547641 2.523466 2.131223 4.487354 4.750155 4.839011 3.967140 5.359174 4.613376 2.165309 1.111567 6.604566 5.923342 2.676999 6.352727 4.098586 7.449613 5.794449 4.692851 5.743452 4.033488 4.507519 5.734308 6.322791 3.747444 5.419708 3.061546 2.638177 1.806729 0.000000 7.418148 7.902535 6.220825 3.384317 8.321146 7.047056 8.189124 6.123066 5.991747 8.182775 7.568158 1.109608 2.157110 5.804737 2.186969 4.577179 2.816140 8.900557 9.037647 7.450232 6.655579 9.199548 5.210899 6.782613 5.491625 5.728835 7.995936 9.281575 8.279607 7.679985 0.000000 7.170765 7.120597 5.528154 2.656151 7.680862 6.375210 7.643501 5.816385 5.789377 7.486414 6.715366 1.107885 2.160162 4.952339 2.182271 4.027972 2.801646 8.416641 8.219750 6.750256 5.754699 8.703682 4.936502 6.672895 5.088252 5.857042 7.537378 8.540450 7.459479 6.598552 1.782390 0.000000 7.319080 7.382813 4.931267 2.123412 8.501948 7.497559 8.001210 6.755558 6.138246 7.254272 6.312233 2.191741 1.114440 4.110965 3.532471 2.692125 4.756825 9.256931 9.116736 8.163224 6.895335 8.916528 6.125695 7.601863 5.325029 5.968494 7.097705 8.277588 6.758160 6.510544 2.478617 2.514720 0.000000 5.953344 6.509934 4.338253 2.122342 7.435424 6.519329 6.860686 5.525140 4.771319 6.411636 5.796336 2.189889 1.114346 4.057838 2.815279 2.689984 4.256722 8.057612 8.201694 7.254771 6.134340 7.729943 4.988942 6.243483 4.143035 4.392520 6.045349 7.482648 6.349682 6.204265 2.534589 3.095291 1.804005 0.000000 5.998983 4.921401 2.120309 3.369887 7.085542 6.854487 6.092894 6.778063 5.696756 4.087827 2.670593 5.790550 4.575722 1.114577 6.184612 2.164489 7.580693 8.042965 7.335807 7.816683 6.074506 6.659136 6.846434 7.756883 4.662745 6.031934 4.281640 4.709545 2.479611 2.992861 6.684645 5.875153 4.731656 4.817469 0.000000 5.659417 4.373346 2.129972 2.538931 6.237952 5.734127 5.593367 5.826301 5.089807 4.090483 2.727298 4.808240 3.974094 1.111389 5.088117 2.164934 6.307771 7.266847 6.426947 6.566199 4.808318 6.376825 5.748856 6.898063 3.987319 5.617635 4.522112 4.866132 3.150813 2.496794 5.832129 4.673582 4.308145 4.521901 1.807078 0.000000 4.803181 5.068592 4.276434 2.587800 5.291030 3.998576 5.315424 3.297723 3.373277 5.673994 5.342413 2.163937 2.774089 4.408747 1.105532 3.896764 2.188375 5.948353 5.960744 4.480789 3.571996 6.388222 2.476622 4.179875 2.848142 3.569255 5.658897 6.754024 6.296163 5.335072 3.087346 2.523642 3.806323 3.111415 5.510015 4.289311 0.000000 5.169243 6.122559 5.158405 3.351754 6.176920 4.989445 6.074677 3.802627 3.712506 6.576169 6.395234 2.176748 2.797167 5.368351 1.110129 4.486997 2.183922 6.606461 7.038430 5.462255 4.884051 7.050885 2.971077 4.340601 3.525892 3.361536 6.270022 7.679902 7.265696 6.636217 2.531553 3.094317 3.806956 2.586639 6.387681 5.544098 1.775684 0.000000 6.787413 6.301794 3.372251 2.118148 8.031447 7.390896 7.231450 6.954777 6.006991 5.783829 4.560973 4.116554 2.733915 2.167522 4.991949 1.114489 6.402979 8.919317 8.481036 8.249308 6.650033 7.991687 6.672929 7.913632 4.994635 6.062913 5.747350 6.644170 4.700837 4.827383 4.797454 4.249316 2.513902 3.118603 2.379315 2.629185 4.702026 5.228093 0.000000 5.358681 5.367706 2.533098 2.130107 6.994076 6.489822 6.043779 5.833540 4.662406 4.794130 3.933702 4.086849 2.674560 2.161346 4.512710 1.112030 6.047767 7.759792 7.602160 7.443294 5.960271 6.738588 5.701676 6.676422 3.782639 4.549636 4.471055 5.734280 4.198817 4.533465 4.772652 4.608990 3.012358 2.446620 2.620397 3.068343 4.192230 4.400147 1.805897 0.000000 7.005026 7.216837 6.702417 4.535673 6.929966 5.412538 7.382237 4.915092 5.568191 8.032899 7.670434 2.837676 4.261921 6.598914 2.197133 5.994100 1.106486 7.461816 7.476851 5.382548 5.062751 8.479158 3.844095 5.545452 5.260085 5.733283 8.123438 9.065933 8.635706 7.447740 3.184756 2.617164 4.956852 4.818066 7.668132 6.224760 2.550189 3.109720 6.523508 6.438893 0.000000 6.025975 6.749990 6.683370 5.033771 6.052425 4.578911 6.567671 3.768827 4.609132 7.656377 7.621665 3.534193 4.762478 6.945194 2.202953 6.385542 1.106133 6.366706 6.769346 4.511880 4.592802 7.607327 2.671690 4.134903 4.649360 4.641886 7.593512 8.686572 8.647554 7.558913 3.830858 3.819460 5.677839 4.944110 8.049957 6.767866 2.543033 2.531788 7.122591 6.571857 1.786176 0.000000 7.273124 8.004909 7.302208 5.009917 7.644298 6.197587 7.960370 5.282562 5.791653 8.703638 8.445261 2.839473 4.270300 7.277502 2.201441 6.392176 1.106921 8.013447 8.378248 6.241841 6.075815 9.002909 4.195302 5.683518 5.665777 5.615719 8.569416 9.785786 9.372501 8.437412 2.633987 3.164342 4.947510 4.490382 8.322648 7.150822 3.114584 2.553977 6.908307 6.574375 1.786649 1.786812 0.000000 0.4783235 0.2918212 0.1980377 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= 219 219 219 219 219 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 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= 11935 NPrTT= 59088 LenC2= 10796 LenP2D= 33814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.76D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 220 220 220 220 220 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -810.415562060735 -810.508564409856 -0.093002349121 -810.737837357372 -0.229272947516 -810.745768387867 -0.007931030495 -810.751031696665 -0.005263308798 -810.751125771838 -0.000094075173 -810.751141814431 -0.000016042593 -810.751134765074 0.000007049357 -810.751135474581 -0.000000709507 -810.751135528495 -0.000000053915 -810.751135772360 -0.000000243865 -810.751135781362 -0.000000009002 -810.751135781815 -0.000000000452 -810.751135781909 -0.000000000094 -810.751135781903 0.000000000005 -810.751135782 15 8.075624916270e+02 -4.644117293413e+03 1.650930441815e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081705. IVT= 169152 IEndB= 169152 NGot= 402653184 MDV= 96116152 LenX= 96116152 LenY= 96066427 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.97796262e-01 1.45840140e-01 -1.28543937e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007625863 0.003777822 0.025057422 0.001681104 0.007410881 -0.018757726 0.002558783 0.005456492 0.006058461 0.003245453 0.002926403 -0.006959569 0.012517134 0.004066936 -0.001664498 -0.002775747 0.000481376 -0.007488769 0.014485602 -0.003746448 -0.003625425 -0.009782548 0.006961884 -0.001184887 -0.009177075 0.000583259 0.000551652 0.006319375 -0.011968960 -0.006285984 0.000779037 -0.011345128 0.011475392 -0.005718908 0.004334619 0.002591877 -0.003568561 -0.001131734 -0.011764072 -0.001072111 -0.009269405 0.012028103 0.004757621 -0.002610508 -0.000921166 -0.003561340 0.002170613 -0.010721575 0.003612895 0.004366628 -0.000886882 -0.000766513 0.000718055 0.001472470 -0.000143571 -0.001453240 0.003315389 0.000844234 0.000617208 -0.000433018 0.000160536 0.000238288 0.001697911 0.003550956 0.004818119 -0.002711984 0.011137459 -0.005139656 0.001263548 0.001663999 -0.000000492 0.001578046 -0.002676029 0.005844893 0.001275049 -0.006326924 0.001926036 -0.002657543 -0.002054481 -0.003076321 -0.004286229 -0.001026437 -0.006813174 0.002664608 0.003034413 -0.005435850 -0.005487595 0.003712137 -0.000019094 -0.001472954 -0.000376284 0.003417554 0.001486886 0.000158993 -0.000981378 0.004877762 -0.005327610 -0.000491179 0.004131950 0.000432331 0.004225829 0.006528608 -0.006198514 -0.002429900 -0.004684345 -0.003501222 0.001802689 0.000578803 -0.013064923 0.004277682 0.001607620 -0.000695610 0.000243746 0.001545223 -0.004453189 -0.004376738 0.003497663 0.001677716 -0.005330406 0.000521625 -0.000112005 -0.002661591 -0.006004892 0.004712167 0.004932505 0.000422290 -0.006288205 0.002681685 0.001770753 0.025057422 0.005712850 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -810.782111319099 -810.782133957440 -0.000022638340 -810.782133961200 -0.000000003760 -810.782134026783 -0.000000065583 -810.782134033002 -0.000000006219 -810.782134034102 -0.000000001100 -810.782134034146 -0.000000000045 -810.782134034171 -0.000000000025 -810.782134034 8 8.067592412771e+02 -4.570020746025e+03 1.614601164787e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081705. IVT= 169152 IEndB= 169152 NGot= 402653184 MDV= 96116152 LenX= 96116152 LenY= 96066427 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= 24753 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 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 -18.756317 -18.753432 -18.751722 -18.746383 -9.977763 -9.941804 -9.940943 -9.939955 -9.935913 -9.934058 -9.916160 -9.887705 -9.885091 -9.881755 -9.880867 -9.880610 -9.875520 -0.947880 -0.931945 -0.919366 -0.888996 -0.717593 -0.711471 -0.696281 -0.675717 -0.651158 -0.630083 -0.568445 -0.558515 -0.555737 -0.542014 -0.534620 -0.508241 -0.482292 -0.450847 -0.446809 -0.440848 -0.432416 -0.412252 -0.406930 -0.398248 -0.389155 -0.387497 -0.381089 -0.375329 -0.363895 -0.362010 -0.352155 -0.343431 -0.342674 -0.329981 -0.322919 -0.316190 -0.310997 -0.309732 -0.290676 -0.282825 -0.282205 -0.278264 -0.274961 -0.269357 -0.263628 -0.255866 -0.230169 -0.207750 -0.203904 -0.196557 -0.191578 0.053347 0.067881 0.071116 0.079275 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2.724605 2.671918 2.776749 2.631632 2.664713 2.685403 2.743488 2.828115 2.798651 2.787450 2.759267 2.859660 2.739008 2.872485 2.855297 2.885191 2.826295 2.906744 2.949336 2.886534 2.923723 2.919043 5.210110 5.212078 5.050872 5.209196 57.405051 57.405380 57.409414 57.412603 57.401850 57.394125 57.395889 57.400209 57.387294 57.388950 57.384457 57.375678 57.374682 105.848321 105.846037 105.845211 105.847248 8.067592412771D+02 PT5616S 2017-12-14T18:38:30.000+01:00 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 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.236312 -0.292316 -0.297520 -0.287699 -0.425020 -0.416509 -0.013969 -0.367848 -0.311315 -0.286068 -0.268651 -0.375317 -0.257958 -0.274809 -0.352205 -0.270248 -0.699280 0.199935 0.220437 0.216142 0.214190 0.208661 0.187690 0.200173 0.254718 0.197003 0.254629 0.203954 0.195222 0.212125 0.187223 0.222523 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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 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 -18.75632 -18.75343 -18.75172 -18.74638 -9.97776 -9.94180 -9.94094 -9.93995 -9.93591 -9.93406 -9.91616 -9.88770 -9.88509 -9.88176 -9.88087 -9.88061 -9.87552 -0.94788 -0.93195 -0.91937 -0.88900 -0.71759 -0.71147 -0.69628 -0.67572 -0.65116 -0.63008 -0.56844 -0.55852 -0.55574 -0.54201 -0.53462 -0.50824 -0.48229 -0.45085 -0.44681 -0.44085 -0.43242 -0.41225 -0.40693 -0.39825 -0.38916 -0.38750 -0.38109 -0.37533 -0.36390 -0.36201 -0.35216 -0.34343 -0.34267 -0.32998 -0.32292 -0.31619 -0.31100 -0.30973 -0.29068 -0.28282 -0.28220 -0.27826 -0.27496 -0.26936 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|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 1.13242 0.85934 0.94778 0.90022 1.08285 1.22105 1.10192 0.27504 0.39545 0.33694 1.13240 0.85935 0.94248 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C1[X(C13H26O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1366999999999 0 1 AuxInfo=1/0/N:17,15,12,6,8,5,13,9,16,14,11,10,7,4,3,1,2/rA:43OOOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2s5;s6;s1s8;s2;s3s10;;s4s12;s3;s12;s4s14;s15;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28674.inp" -scrdir="/scratch/" chk=000233173-Freq.chk nprocshared=4 mem=3GB #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 000233173 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000493 0.000097 0.097732 0.026401 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.524225e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1337.8781770642 222 512 222 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 0 220.1366999999999 AuxInfo=1/0/N:17,15,12,6,8,5,13,9,16,14,11,10,7,4,3,1,2/rA:43OOOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2s5;s6;s1s8;s2;s3s10;;s4s12;s3;s12;s4s14;s15;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.422220 0.000000 3.893358 3.048519 0.000000 5.555433 5.309390 3.038286 0.000000 2.494626 2.402338 5.082116 6.550242 0.000000 2.935960 2.978516 4.915481 5.649744 1.546485 0.000000 1.461350 1.465123 4.055065 6.037768 1.536051 2.539612 0.000000 2.495839 3.571226 4.783020 5.134158 2.534867 1.547551 2.929040 0.000000 1.491172 2.960677 3.640485 4.468480 2.934129 2.528896 2.458713 1.538665 0.000000 2.937146 1.473379 2.424465 5.270923 3.764164 4.349257 2.462833 4.637568 3.605996 0.000000 4.023083 2.429308 1.467470 4.358335 4.788641 4.981698 3.706891 5.234788 4.211514 1.522200 0.000000 6.606049 6.887719 5.245997 2.428082 7.411775 6.160529 7.267125 5.362683 5.199731 7.190825 6.546089 0.000000 6.303276 6.497661 4.302199 1.469944 7.468075 6.445347 7.014774 5.650926 5.067873 6.490594 5.704683 1.532574 0.000000 5.275366 4.311141 1.465382 2.427891 6.288679 5.901683 5.420009 5.778442 4.787802 3.752764 2.431839 4.848944 3.760143 0.000000 5.555360 6.091629 5.106063 2.971110 6.207197 4.889172 6.233576 3.983510 4.077818 6.631236 6.289172 1.544478 2.566350 5.125866 0.000000 5.680807 5.289933 2.428224 1.463107 6.957518 6.343587 6.151487 5.883281 4.899490 4.848210 3.757173 3.759997 2.435365 1.521976 4.321559 0.000000 6.440531 6.998428 6.459943 4.376459 6.658485 5.188698 7.010137 4.397214 4.965803 7.760921 7.517098 2.569640 3.941289 6.500920 1.543227 5.788185 0.000000 2.782568 3.351702 5.985939 7.392439 1.107001 2.187074 2.149410 2.822650 3.361759 4.581328 5.739212 8.068384 8.188846 7.247669 6.759132 7.824210 7.098927 0.000000 3.428113 2.575016 5.474492 7.088761 1.104881 2.203100 2.161560 3.506219 3.920227 3.959400 4.926707 8.075114 8.128232 6.607211 6.942548 7.452634 7.345714 1.790331 0.000000 3.936755 3.973631 5.946570 6.407065 2.187756 1.106045 3.497562 2.196925 3.496737 5.392954 5.996386 6.620286 7.116526 6.838948 5.279234 7.236671 5.257234 2.504331 2.566209 0.000000 3.343009 2.682468 4.291676 4.959115 2.175346 1.106141 2.827457 2.180758 2.798653 4.011018 4.343670 5.678984 5.905716 5.115805 4.588051 5.654654 5.000672 3.092264 2.497945 1.785365 0.000000 2.027064 2.125032 4.706196 6.971785 2.211979 3.516360 1.109067 3.894252 3.358166 2.692798 4.153054 8.294694 7.954887 6.124381 7.280665 6.932021 8.077147 2.456175 2.586014 4.361323 3.875543 0.000000 3.445867 4.335864 5.017848 4.691086 3.504398 2.198340 3.933618 1.106933 2.170976 5.343467 5.680013 4.503628 5.025891 5.777946 3.042162 5.667668 3.300749 3.842830 4.364911 2.560857 2.508416 4.947838 0.000000 2.773135 4.300782 5.717386 6.108393 2.815339 2.187004 3.328663 1.108204 2.174747 5.347963 6.128579 6.141069 6.487807 6.785255 4.688175 6.836605 4.925997 2.651028 3.843980 2.515472 3.096456 4.088789 1.787864 0.000000 2.126118 2.662698 2.655376 3.497845 3.356664 2.827514 2.753337 2.198804 1.107420 3.144050 3.385456 4.588629 4.298229 3.712371 3.694242 3.885854 4.783560 4.050902 4.153253 3.846504 2.644957 3.722601 2.512019 3.105055 0.000000 2.056696 3.928098 4.087871 4.593481 3.907480 3.503635 3.351725 2.204784 1.102592 4.319610 4.871753 5.091699 4.909668 5.159411 4.007239 4.991622 4.958087 4.142103 4.943280 4.363196 3.836754 4.080539 2.573791 2.493180 1.802923 0.000000 2.473279 2.126334 2.514805 5.259269 4.025240 4.592624 2.545259 4.532111 3.255275 1.106679 2.161597 7.085925 6.311127 3.945852 6.504893 4.775683 7.707602 4.668155 4.466440 5.681189 4.436932 2.678327 5.260567 5.123513 2.948897 3.729704 0.000000 3.676644 2.114503 3.368623 6.303304 4.216732 5.067501 2.962048 5.522480 4.575334 1.110708 2.169838 8.281146 7.555867 4.572478 7.728386 5.783005 8.826277 4.954692 4.198103 6.044263 4.776438 2.809888 6.307168 6.146585 4.218372 5.288141 1.812098 0.000000 4.876034 3.374483 2.121918 4.973916 5.771537 6.072520 4.591972 6.298675 5.183975 2.171527 1.114785 7.292895 6.289780 2.720872 7.188593 4.084364 8.482949 6.680756 5.855600 7.089629 5.449702 4.849639 6.752965 7.156612 4.383194 5.740157 2.646512 2.390430 0.000000 4.547641 2.523466 2.131223 4.487354 4.750155 4.839011 3.967140 5.359175 4.613376 2.165310 1.111567 6.604566 5.923342 2.677000 6.352726 4.098587 7.449613 5.794449 4.692850 5.743451 4.033487 4.507519 5.734308 6.322791 3.747444 5.419708 3.061546 2.638178 1.806730 0.000000 7.418148 7.902534 6.220824 3.384317 8.321146 7.047056 8.189124 6.123066 5.991747 8.182775 7.568158 1.109607 2.157110 5.804737 2.186969 4.577179 2.816140 8.900557 9.037647 7.450231 6.655579 9.199548 5.210898 6.782613 5.491625 5.728835 7.995936 9.281575 8.279607 7.679985 0.000000 7.170765 7.120597 5.528153 2.656150 7.680862 6.375210 7.643500 5.816385 5.789377 7.486414 6.715366 1.107886 2.160162 4.952339 2.182271 4.027972 2.801646 8.416641 8.219751 6.750256 5.754699 8.703682 4.936502 6.672895 5.088251 5.857042 7.537378 8.540449 7.459479 6.598552 1.782390 0.000000 7.319080 7.382812 4.931267 2.123411 8.501948 7.497559 8.001209 6.755558 6.138246 7.254272 6.312233 2.191740 1.114440 4.110965 3.532471 2.692124 4.756825 9.256932 9.116736 8.163224 6.895335 8.916528 6.125694 7.601863 5.325029 5.968494 7.097705 8.277588 6.758160 6.510544 2.478617 2.514720 0.000000 5.953344 6.509934 4.338253 2.122341 7.435423 6.519329 6.860685 5.525140 4.771319 6.411637 5.796336 2.189888 1.114347 4.057839 2.815278 2.689984 4.256722 8.057613 8.201695 7.254771 6.134340 7.729943 4.988942 6.243483 4.143035 4.392520 6.045349 7.482649 6.349683 6.204266 2.534588 3.095291 1.804005 0.000000 5.998983 4.921400 2.120309 3.369887 7.085542 6.854487 6.092893 6.778063 5.696755 4.087827 2.670593 5.790549 4.575721 1.114577 6.184612 2.164489 7.580693 8.042965 7.335806 7.816682 6.074506 6.659136 6.846434 7.756883 4.662744 6.031934 4.281640 4.709545 2.479611 2.992861 6.684645 5.875152 4.731656 4.817469 0.000000 5.659418 4.373346 2.129972 2.538931 6.237952 5.734128 5.593367 5.826302 5.089807 4.090484 2.727299 4.808240 3.974092 1.111389 5.088117 2.164934 6.307772 7.266848 6.426947 6.566199 4.808319 6.376825 5.748857 6.898064 3.987319 5.617635 4.522113 4.866132 3.150814 2.496794 5.832129 4.673581 4.308144 4.521900 1.807077 0.000000 4.803181 5.068592 4.276434 2.587801 5.291029 3.998576 5.315424 3.297723 3.373277 5.673995 5.342413 2.163937 2.774090 4.408747 1.105531 3.896765 2.188375 5.948353 5.960744 4.480789 3.571996 6.388223 2.476621 4.179875 2.848142 3.569255 5.658898 6.754024 6.296164 5.335072 3.087345 2.523642 3.806323 3.111415 5.510015 4.289311 0.000000 5.169243 6.122559 5.158404 3.351754 6.176920 4.989446 6.074677 3.802626 3.712505 6.576169 6.395234 2.176748 2.797167 5.368351 1.110130 4.486996 2.183922 6.606461 7.038430 5.462255 4.884052 7.050885 2.971077 4.340601 3.525892 3.361536 6.270021 7.679902 7.265697 6.636217 2.531553 3.094318 3.806956 2.586639 6.387680 5.544097 1.775684 0.000000 6.787414 6.301794 3.372251 2.118148 8.031447 7.390897 7.231450 6.954777 6.006991 5.783830 4.560973 4.116553 2.733914 2.167523 4.991949 1.114489 6.402979 8.919318 8.481037 8.249308 6.650033 7.991688 6.672929 7.913632 4.994636 6.062913 5.747351 6.644171 4.700838 4.827383 4.797454 4.249315 2.513902 3.118603 2.379316 2.629185 4.702027 5.228093 0.000000 5.358682 5.367706 2.533098 2.130107 6.994076 6.489823 6.043779 5.833541 4.662406 4.794130 3.933702 4.086848 2.674559 2.161346 4.512709 1.112030 6.047767 7.759793 7.602160 7.443294 5.960271 6.738588 5.701676 6.676422 3.782640 4.549636 4.471056 5.734281 4.198818 4.533465 4.772652 4.608989 3.012357 2.446620 2.620397 3.068342 4.192231 4.400146 1.805897 0.000000 7.005026 7.216837 6.702416 4.535673 6.929966 5.412539 7.382237 4.915092 5.568191 8.032899 7.670433 2.837676 4.261921 6.598914 2.197133 5.994100 1.106487 7.461816 7.476852 5.382548 5.062751 8.479159 3.844095 5.545453 5.260085 5.733284 8.123438 9.065934 8.635707 7.447739 3.184755 2.617164 4.956852 4.818066 7.668132 6.224760 2.550189 3.109721 6.523507 6.438893 0.000000 6.025975 6.749990 6.683370 5.033771 6.052425 4.578912 6.567671 3.768827 4.609133 7.656378 7.621665 3.534194 4.762479 6.945194 2.202953 6.385543 1.106133 6.366706 6.769347 4.511880 4.592803 7.607328 2.671690 4.134903 4.649360 4.641886 7.593512 8.686572 8.647555 7.558913 3.830858 3.819460 5.677839 4.944110 8.049957 6.767866 2.543033 2.531789 7.122591 6.571857 1.786177 0.000000 7.273124 8.004909 7.302208 5.009916 7.644298 6.197587 7.960370 5.282562 5.791653 8.703639 8.445261 2.839473 4.270301 7.277503 2.201442 6.392176 1.106921 8.013448 8.378249 6.241841 6.075815 9.002910 4.195302 5.683518 5.665778 5.615720 8.569417 9.785786 9.372502 8.437412 2.633987 3.164342 4.947510 4.490382 8.322648 7.150821 3.114584 2.553978 6.908307 6.574375 1.786649 1.786812 0.000000 C13H26O4 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 0 220.1366999999999 AuxInfo=1/0/N:17,15,12,6,8,5,13,9,16,14,11,10,7,4,3,1,2/rA:43OOOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2s5;s6;s1s8;s2;s3s10;;s4s12;s3;s12;s4s14;s15;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4783235 0.2918212 0.1980377 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= 11935 NPrTT= 59088 LenC2= 10796 LenP2D= 33814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.76D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 220 220 220 220 220 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -810.449113340525 -810.531822554322 -0.082709213797 -810.764506072556 -0.232683518234 -810.775030342039 -0.010524269483 -810.781944075712 -0.006913733673 -810.782044503210 -0.000100427499 -810.782064700814 -0.000020197604 -810.781986918852 0.000077781963 -810.781986975575 -0.000000056724 -810.781987415250 -0.000000439675 -810.781987483208 -0.000000067958 -810.781987490424 -0.000000007215 -810.781987491032 -0.000000000609 -810.781987491112 -0.000000000079 -810.781987491116 -0.000000000005 -810.781987491 15 8.067599628519e+02 -4.570021555020e+03 1.614601427612e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082081. IVT= 169528 IEndB= 169528 NGot= 402653184 MDV= 96115776 LenX= 96115776 LenY= 96066051 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= 24753 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= 402652528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311924973. 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= 24753 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= 1.05D-14 1.00D-09 XBig12= 1.28D+02 1.68D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 2.10D+01 4.11D-01. 129 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 5.49D-02 1.83D-02. 129 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 1.33D-05 2.52D-04. 54 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 6.28D-10 1.48D-06. 3 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 2.74D-14 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 573 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.408 -4.367 166.755 3.604 -0.038 125.505 237.475 -4.640 234.065 3.467 -5.120 220.669 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3079.300S 2017-12-14T18:51:32.000+01:00 -18.75631 -18.75342 -18.75171 -18.74635 -9.97775 -9.94180 -9.94094 -9.93995 -9.93591 -9.93405 -9.91615 -9.88772 -9.88508 -9.88175 -9.88086 -9.88062 -9.87552 -0.94787 -0.93194 -0.91936 -0.88899 -0.71759 -0.71147 -0.69628 -0.67572 -0.65116 -0.63008 -0.56844 -0.55852 -0.55574 -0.54201 -0.53462 -0.50824 -0.48229 -0.45084 -0.44680 -0.44083 -0.43239 -0.41225 -0.40692 -0.39824 -0.38916 -0.38749 -0.38109 -0.37533 -0.36389 -0.36201 -0.35216 -0.34343 -0.34267 -0.32998 -0.32292 -0.31619 -0.31100 -0.30974 -0.29068 -0.28282 -0.28221 -0.27827 -0.27496 -0.26936 -0.26363 -0.25586 -0.23016 -0.20774 -0.20390 -0.19655 -0.19157 0.05336 0.06790 0.07114 0.07929 0.08048 0.09046 0.09964 0.10301 0.10379 0.11603 0.11937 0.12698 0.12771 0.13248 0.13661 0.14063 0.14192 0.15309 0.15569 0.16174 0.16784 0.17041 0.17276 0.17340 0.17600 0.17957 0.18403 0.18842 0.19392 0.19958 0.20544 0.20903 0.20987 0.21559 0.21884 0.22134 0.22279 0.22726 0.23329 0.23680 0.24178 0.24728 0.25740 0.26219 0.27573 0.28441 0.30105 0.30697 0.31109 0.31197 0.31790 0.32839 0.32866 0.33380 0.34426 0.34553 0.34883 0.35636 0.36688 0.37244 0.37864 0.38522 0.39588 0.40252 0.41316 0.41374 0.42881 0.43634 0.44553 0.44727 0.46083 0.47903 0.48547 0.49428 0.50218 0.50507 0.52899 0.53817 0.55848 0.60282 0.60861 0.64332 0.70374 0.73302 0.77097 0.80660 0.81896 0.84495 0.85298 0.85506 0.88006 0.88738 0.90631 0.91908 0.92619 0.93433 0.93951 0.95150 0.96513 0.98174 0.98608 0.99717 1.00400 1.01347 1.01901 1.02391 1.03455 1.04285 1.05781 1.06495 1.08259 1.08745 1.10723 1.11951 1.13161 1.13775 1.14087 1.15670 1.16334 1.18140 1.18471 1.19559 1.20593 1.25126 1.26198 1.29916 1.30971 1.32643 1.34703 1.35772 1.39978 1.43146 1.46833 1.70239 1.77398 1.78776 1.85249 22.45163 22.47763 22.50249 22.52547 22.55674 22.57619 22.59582 22.60884 22.62942 22.64879 22.67280 22.68213 22.68782 41.53126 41.54193 41.54498 41.58185 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 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.253181 -0.287208 -0.273292 -0.277661 -0.421563 -0.405377 -0.009818 -0.396972 -0.316443 -0.256445 -0.244860 -0.381558 -0.254829 -0.246861 -0.323182 -0.242528 -0.692857 0.200186 0.213226 0.208960 0.227147 0.203884 0.212224 0.200882 0.252535 0.200798 0.236339 0.188257 0.175666 0.206909 0.184301 0.205199 0.187006 0.182796 0.171392 0.211109 0.231370 0.178261 0.175977 0.201984 0.211388 0.212727 0.204113 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 O O O O C C C C C C C C C C C C C -0.253181 -0.287208 -0.273292 -0.277661 -0.008151 0.030730 0.194066 0.016134 0.136890 0.168151 0.137715 0.007942 0.114972 0.135639 0.086450 0.135432 -0.064629 0.00000 5.08212423e-01 7.33353363e-01 -1.25303505e-01 1.69407791e+02 -4.36725841e+00 1.66754924e+02 3.60376980e+00 -3.79274533e-02 1.25505401e+02 -23.5317 -6.0215 -0.0007 -0.0006 0.0002 5.4806 8.6255 15.9048 31.7512 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 -18.8002 15.2008 31.6676 41.8872 47.5215 67.3712 73.7430 121.3546 123.8219 136.1671 145.3375 179.0220 196.0571 202.4800 232.2476 249.4904 263.4072 268.3015 298.5936 322.8485 345.7314 379.1316 409.9842 468.7045 496.3391 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