Gaussian 09 GINC-KIMIK2027 CBGUSER 000195681 EM64L-G09RevD.01 1-Nov-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 288.1229999999998 0 1 AuxInfo=1/0/N:20,21,12,13,14,15,16,17,10,11,18,19,6,7,8,9,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:39OOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s5;s1;s2;s6s10s12;s7s11s13;s8s10;s9s11;s1s3s16;s2s3s17;s4s12;s5s13;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28742.inp" -scrdir="/scratch/" chk=000195681.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 000195681 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 16 16 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 16 16 17 17 18 19 20 20 21 21 12 18 13 19 18 19 10 20 11 21 14 36 15 37 16 38 17 39 14 16 22 15 17 23 14 20 24 15 21 25 26 27 18 28 19 29 30 31 32 33 34 35 1.4447 1.4284 1.4473 1.4298 1.4342 1.4332 1.4471 1.4683 1.4428 1.4666 1.4116 0.9886 1.4211 0.9808 1.4169 1.0008 1.4175 1.0025 1.5492 1.5509 1.1045 1.5473 1.5563 1.1044 1.5615 1.5361 1.1025 1.5599 1.5358 1.1009 1.1079 1.1064 1.5598 1.1157 1.5614 1.1138 1.1097 1.1097 1.0986 1.1111 1.1008 1.1089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 18 10 11 14 15 16 17 4 4 4 14 14 16 5 5 5 15 15 17 1 1 1 14 14 20 2 2 2 15 15 21 6 6 6 10 10 12 7 7 7 11 11 13 8 8 8 10 10 18 9 9 9 11 11 19 1 1 1 3 3 16 2 2 2 3 3 17 4 4 4 12 12 32 5 5 5 13 13 34 1 2 3 4 5 6 7 8 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 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 18 19 19 20 21 36 37 38 39 14 16 22 16 22 22 15 17 23 17 23 23 14 20 24 20 24 24 15 21 25 21 25 25 10 12 26 12 26 26 11 13 27 13 27 27 10 18 28 18 28 28 11 19 29 19 29 29 3 16 30 16 30 30 3 17 31 17 31 31 12 32 33 32 33 33 13 34 35 34 35 35 117.1143 117.1472 116.1456 108.1765 108.2348 110.785 110.2907 109.1146 108.8285 104.1939 109.7797 104.3664 108.3212 116.7576 112.8571 106.1756 107.6952 104.8306 107.1952 116.4029 113.9417 105.3931 111.8779 103.4632 103.5473 115.9729 116.2841 104.524 112.1598 103.4291 103.8049 116.7176 115.852 113.1748 112.9887 103.9435 97.8137 115.9024 113.4435 107.8689 112.8947 110.2081 97.9469 114.6466 112.7512 110.2268 109.3107 103.4272 112.6048 110.9246 109.9496 109.5613 109.0754 103.6462 112.2893 111.6848 110.2069 107.5129 115.9178 103.0126 104.2608 110.9287 115.1268 107.4017 116.0819 102.8989 104.3298 110.9481 115.0913 105.6948 105.2979 106.5395 114.3782 113.4803 110.6602 105.988 105.1472 106.2028 113.4691 113.6504 111.5599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 18 18 18 12 12 12 19 19 19 13 13 13 19 19 19 18 18 18 20 20 20 10 10 10 21 21 21 11 11 11 36 36 36 37 37 37 38 38 38 39 39 39 4 4 4 16 16 16 22 22 22 4 4 4 14 14 14 22 22 22 5 5 5 17 17 17 23 23 23 5 5 5 15 15 15 23 23 23 1 1 1 20 20 20 24 24 24 1 1 1 14 14 14 24 24 24 2 2 2 21 21 21 25 25 25 2 2 2 15 15 15 25 25 25 8 8 8 10 10 10 28 28 28 9 9 9 11 11 11 29 29 29 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 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 12 12 12 18 18 18 13 13 13 19 19 19 18 18 18 19 19 19 10 10 10 20 20 20 11 11 11 21 21 21 14 14 14 15 15 15 16 16 16 17 17 17 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 14 20 24 3 16 30 15 21 25 3 17 31 1 16 30 2 17 31 14 16 22 12 32 33 15 17 23 13 34 35 10 12 26 11 13 27 10 18 28 11 19 29 6 12 26 6 12 26 6 12 26 8 18 28 8 18 28 8 18 28 7 13 27 7 13 27 7 13 27 9 19 29 9 19 29 9 19 29 6 10 26 6 10 26 6 10 26 4 32 33 4 32 33 4 32 33 7 11 27 7 11 27 7 11 27 5 34 35 5 34 35 5 34 35 1 3 30 1 3 30 1 3 30 2 3 31 2 3 31 2 3 31 61.2806 -50.5814 -176.5119 83.515 -32.6231 -159.268 60.9072 -50.9111 -176.4536 83.8456 -32.3986 -159.0158 70.5283 -165.8918 -41.401 70.3306 -165.9174 -41.4145 33.3191 -82.4999 156.2869 -7.1264 -128.5494 113.8825 27.9969 -86.5631 151.7607 -2.2318 -122.6796 118.9539 -44.333 65.6813 -170.9093 171.7531 -81.1593 45.9102 56.1323 -68.1425 174.7702 53.0541 -70.2288 172.3808 74.8338 -44.3462 -165.2141 -168.3294 72.4906 -48.3773 -39.6322 -158.8123 80.3198 -56.9316 65.4232 -170.8745 -170.1087 -47.7538 75.9484 59.0282 -178.617 -54.9147 76.4931 -40.7472 -160.3292 -168.6057 74.1539 -45.4281 -39.7102 -156.9506 83.4674 -56.0225 65.3426 -170.2736 -169.9031 -48.538 75.8458 59.8029 -178.8321 -54.4483 162.1888 -78.4895 44.2018 -80.1725 39.1491 161.8404 48.4397 167.7614 -69.5474 91.5828 -153.0629 -24.806 -21.4328 93.9215 -137.8216 -149.8532 -34.4989 93.7579 167.1242 -79.5935 41.4126 -75.1727 38.1096 159.1157 53.6098 166.8921 -72.1018 88.4474 -156.6721 -27.807 -23.8191 91.0614 -140.0736 -153.1286 -38.2482 90.6169 147.6166 29.6651 -92.09 24.7471 -93.2043 145.0405 -99.4944 142.5542 20.799 146.6778 28.727 -93.0805 25.0348 -92.916 145.2765 -100.1632 141.886 20.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 67656 LenC2= 11889 LenP2D= 38726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 2.28D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00298 0.00638 0.00786 0.00966 0.00988 0.01189 0.01416 0.01466 0.01483 0.01511 0.01531 0.01863 0.02338 0.02952 0.03127 0.03295 0.03569 0.03661 0.03942 0.04052 0.04561 0.04693 0.04958 0.05028 0.05063 0.05233 0.05259 0.05379 0.05538 0.05632 0.05751 0.05807 0.06081 0.06122 0.06618 0.06794 0.07050 0.07116 0.07443 0.07519 0.07796 0.08063 0.08343 0.08429 0.09132 0.09191 0.09464 0.09813 0.09973 0.10434 0.10697 0.11080 0.11137 0.11233 0.12254 0.13410 0.14870 0.15770 0.15989 0.16120 0.16323 0.16600 0.17898 0.18297 0.19518 0.19915 0.21691 0.22465 0.23904 0.24118 0.24878 0.25205 0.25958 0.26083 0.26416 0.27053 0.27695 0.27893 0.28752 0.32002 0.32200 0.32573 0.32635 0.32641 0.32754 0.32824 0.32884 0.33028 0.33204 0.33242 0.33416 0.33577 0.33597 0.33838 0.34027 0.34475 0.37033 0.37450 0.38314 0.38934 0.39716 0.40627 0.41047 0.42554 0.42953 0.43112 0.44408 0.47285 0.47493 0.49774 0.51282 RFO step: Lambda=-2.07635018D-07. 1 2 0.00064387 0.00000046 0.00000041 0.00000029 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 2.81694 2.76055 2.81721 2.76669 2.76886 2.76353 2.83149 2.85102 2.81603 2.82962 2.75877 1.87640 2.76026 1.87146 2.75147 1.87978 2.75115 1.87946 2.90799 2.92239 2.08131 2.90063 2.92914 2.07914 2.94113 2.90786 2.07556 2.93973 2.90305 2.07941 2.07860 2.09321 2.95270 2.08673 2.96025 2.08580 2.08522 2.08584 2.08926 2.07984 2.08865 2.08173 2.02328 2.02642 2.00927 1.86303 1.86549 1.89427 1.90945 1.86711 1.86261 1.79972 1.94539 1.85670 1.93150 2.00095 1.92498 1.84057 1.89976 1.87838 1.90791 1.99141 1.94109 1.88134 1.98277 1.83242 1.78237 1.98813 1.99830 1.86459 1.99547 1.82289 1.78020 2.00834 1.99445 1.97107 1.96486 1.85534 1.71113 2.00384 1.95977 1.90109 1.97327 1.95743 1.71266 1.97073 1.93570 1.95329 1.94657 1.83093 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-0.00042 -0.00003 2.81687 2.76061 2.81728 2.76671 2.76911 2.76374 2.83151 2.85118 2.81601 2.82990 2.75879 1.87643 2.76033 1.87147 2.75150 1.87985 2.75124 1.87953 2.90793 2.92232 2.08133 2.90058 2.92922 2.07917 2.94115 2.90792 2.07558 2.93969 2.90313 2.07942 2.07859 2.09317 2.95234 2.08680 2.96008 2.08582 2.08518 2.08580 2.08929 2.07985 2.08861 2.08167 2.02325 2.02639 2.00883 1.86320 1.86543 1.89438 1.90956 1.86705 1.86257 1.79959 1.94543 1.85683 1.93143 2.00091 1.92506 1.84056 1.89964 1.87836 1.90803 1.99153 1.94099 1.88119 1.98263 1.83239 1.78247 1.98838 1.99828 1.86453 1.99553 1.82281 1.78018 2.00843 1.99447 1.97090 1.96514 1.85504 1.71128 2.00386 1.95983 1.90127 1.97301 1.95734 1.71273 1.97062 1.93594 1.95324 1.94617 1.83118 1.94028 1.89328 1.89488 1.94412 1.94334 1.83064 1.92844 1.91446 1.89991 1.95376 1.99042 1.81716 1.83875 1.90521 1.95997 1.94783 1.99393 1.81255 1.84859 1.90331 1.95835 1.83079 1.88581 1.90537 1.94061 1.97659 1.92038 1.83170 1.88689 1.90118 1.92413 1.97827 1.93659 1.06404 -0.89750 -3.09354 1.40912 -0.67638 -2.81831 1.04957 -0.90577 -3.09822 1.42968 -0.66680 -2.80557 1.20610 -2.90453 -0.79630 1.18646 -2.91679 -0.80587 0.52573 -1.54672 2.63724 -0.00115 -2.07266 2.12229 0.39311 -1.65240 2.52539 0.12929 -1.92417 2.25302 -0.58373 1.33470 -2.79583 3.04559 -1.35324 0.85123 1.20376 -0.98196 -3.02985 1.09509 -1.06615 -3.11827 1.25077 -0.82195 -2.90187 -2.95025 1.26022 -0.81970 -0.75961 -2.83232 1.37094 -1.15286 1.03611 3.11837 3.13845 -0.95577 1.12649 0.90574 3.09470 -1.10623 1.32003 -0.73674 -2.77652 -2.92333 1.30308 -0.73669 -0.73760 -2.79437 1.44904 -1.14881 1.02085 3.11549 3.13229 -0.98124 1.11340 0.91758 3.08724 -1.10130 2.92636 -1.27973 0.83328 -1.26370 0.81340 2.92641 0.90059 2.97769 -1.19250 1.50543 -2.74358 -0.57071 -0.51515 1.51902 -2.59129 -2.67279 -0.63862 1.53425 2.98188 -1.30037 0.76605 -1.20182 0.79912 2.86555 0.96753 2.96847 -1.24829 1.41461 -2.84063 -0.65792 -0.59069 1.43726 -2.66322 -2.76934 -0.74139 1.44131 2.79061 0.64127 -1.43070 0.59770 -1.55164 2.65957 -1.48360 2.65025 0.57827 2.77459 0.62347 -1.45144 0.60448 -1.54664 2.66164 -1.49888 2.63319 0.55828 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000018 0.002519 0.000644 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.550958e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 16 16 17 17 18 19 20 20 21 21 12 18 13 19 18 19 10 20 11 21 14 36 15 37 16 38 17 39 14 16 22 15 17 23 14 20 24 15 21 25 26 27 18 28 19 29 30 31 32 33 34 35 1.4907 1.4608 1.4908 1.4641 1.4652 1.4624 1.4984 1.5087 1.4902 1.4974 1.4599 0.9929 1.4607 0.9903 1.456 0.9947 1.4558 0.9946 1.5388 1.5465 1.1014 1.5349 1.55 1.1002 1.5564 1.5388 1.0983 1.5556 1.5362 1.1004 1.0999 1.1077 1.5625 1.1043 1.5665 1.1038 1.1035 1.1038 1.1056 1.1006 1.1053 1.1016 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 13 18 10 11 14 15 16 17 4 4 4 14 14 16 5 5 5 15 15 17 1 1 1 14 14 20 2 2 2 15 15 21 6 6 6 10 10 12 7 7 7 11 11 13 8 8 8 10 10 18 9 9 9 11 11 19 1 1 1 3 3 16 2 2 2 3 3 17 4 4 4 12 12 32 5 5 5 13 13 34 1 2 3 4 5 6 7 8 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 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 18 19 19 20 21 36 37 38 39 14 16 22 16 22 22 15 17 23 17 23 23 14 20 24 20 24 24 15 21 25 21 25 25 10 12 26 12 26 26 11 13 27 13 27 27 10 18 28 18 28 28 11 19 29 19 29 29 3 16 30 16 30 30 3 17 31 17 31 31 12 32 33 32 33 33 13 34 35 34 35 35 115.9254 116.1055 115.1225 106.7438 106.8848 108.5335 109.4036 106.9774 106.7197 103.1166 111.4629 106.3813 110.6666 114.6458 110.2934 105.4568 108.8483 107.6234 109.3152 114.0992 111.2161 107.793 113.6045 104.99 102.1223 113.9114 114.4944 106.833 114.3318 104.444 101.9981 115.0696 114.2736 112.934 112.5784 106.3031 98.0403 114.8115 112.2863 108.9245 113.0601 112.1527 98.1281 112.9146 110.9072 111.9152 111.5303 104.9045 111.1711 108.4653 108.5656 111.3936 111.355 104.8814 110.4858 109.6858 108.8607 111.9339 114.0349 104.1049 105.3684 109.1724 112.2975 111.6004 114.2418 103.8405 105.916 109.0724 112.201 104.9046 108.0454 109.167 111.1861 113.2519 110.0286 104.9489 108.1208 108.9356 110.242 113.3453 110.9472 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 18 18 18 12 12 12 19 19 19 13 13 13 19 19 19 18 18 18 20 20 20 10 10 10 21 21 21 11 11 11 36 36 36 37 37 37 38 38 38 39 39 39 4 4 4 16 16 16 22 22 22 4 4 4 14 14 14 22 22 22 5 5 5 17 17 17 23 23 23 5 5 5 15 15 15 23 23 23 1 1 1 20 20 20 24 24 24 1 1 1 14 14 14 24 24 24 2 2 2 21 21 21 25 25 25 2 2 2 15 15 15 25 25 25 8 8 8 10 10 10 28 28 28 9 9 9 11 11 11 29 29 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 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 12 12 12 18 18 18 13 13 13 19 19 19 18 18 18 19 19 19 10 10 10 20 20 20 11 11 11 21 21 21 14 14 14 15 15 15 16 16 16 17 17 17 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 14 20 24 3 16 30 15 21 25 3 17 31 1 16 30 2 17 31 14 16 22 12 32 33 15 17 23 13 34 35 10 12 26 11 13 27 10 18 28 11 19 29 6 12 26 6 12 26 6 12 26 8 18 28 8 18 28 8 18 28 7 13 27 7 13 27 7 13 27 9 19 29 9 19 29 9 19 29 6 10 26 6 10 26 6 10 26 4 32 33 4 32 33 4 32 33 7 11 27 7 11 27 7 11 27 5 34 35 5 34 35 5 34 35 1 3 30 1 3 30 1 3 30 2 3 31 2 3 31 2 3 60.9716 -51.4196 -177.2514 80.7506 -38.7484 -161.4597 60.1265 -51.908 -177.5252 81.9144 -38.2014 -160.7307 69.0702 -166.4554 -45.6479 67.9541 -167.1486 -46.1957 30.1162 -88.6344 151.0998 -0.0501 -118.7384 121.6188 22.5129 -94.6818 144.6767 7.4189 -110.2374 129.1017 -33.2975 76.605 -160.0596 174.5274 -77.5095 48.7951 69.0056 -56.2485 -173.5837 62.8241 -61.0079 -178.5916 71.6389 -47.0994 -166.2596 -169.0578 72.2039 -46.9563 -43.5444 -162.2826 78.5571 -66.079 59.373 178.6671 179.7843 -54.7638 64.5304 51.8568 177.3087 -63.3971 75.6522 -42.2035 -159.0585 -167.4696 74.6747 -42.1803 -42.2393 -160.095 83.05 -65.8529 58.4703 178.4821 179.4351 -56.2417 63.7701 52.5515 176.8748 -63.1135 167.6663 -73.3249 47.7333 -72.3958 46.6129 167.6711 51.5981 170.6069 -68.3349 86.2475 -157.2039 -32.7095 -29.5344 87.0142 -148.4913 -153.1369 -36.5884 87.9061 170.8589 -74.5043 43.8935 -68.8512 45.7856 164.1834 55.4402 170.077 -71.5252 81.0463 -162.7501 -37.7082 -33.8521 82.3516 -152.6065 -158.6743 -42.4707 82.5712 159.9079 36.7644 -81.9749 34.2414 -88.9021 152.3586 -84.9928 151.8637 33.1244 158.9917 35.746 -83.1599 34.6464 -88.5993 152.4948 -85.8599 150.8943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.1229999999998 AuxInfo=1/0/N:20,21,12,13,14,15,16,17,10,11,18,19,6,7,8,9,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:39OOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s5;s1;s2;s6s10s12;s7s11s13;s8s10;s9s11;s1s3s16;s2s3s17;s4s12;s5s13;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.711251 0.000000 2.308703 2.307390 0.000000 3.163787 5.384248 3.082198 0.000000 5.330852 3.140102 3.026739 5.077525 0.000000 3.647866 7.124133 5.112835 2.957908 7.757167 0.000000 7.108082 3.658160 5.078603 7.761570 2.926432 10.178687 0.000000 3.657448 4.081857 2.482387 2.837176 3.754968 4.896756 6.246090 0.000000 4.086205 3.654927 2.474165 3.798331 2.778375 6.287564 4.824462 4.226061 0.000000 2.844118 5.345988 3.240425 1.447148 5.567467 2.472635 8.106144 2.435643 4.751996 0.000000 5.349332 2.846344 3.238376 5.623466 1.442827 8.147596 2.400693 4.752678 2.430720 6.211961 0.000000 1.444715 4.935201 3.077242 2.395004 5.950264 2.480444 8.064224 3.996826 4.273217 2.344325 6.046044 0.000000 4.939713 1.447259 3.081464 6.012901 2.397983 8.099489 2.485524 4.273220 3.993106 6.048283 2.344163 6.050876 0.000000 2.392272 5.768376 3.845148 2.365088 6.609424 1.411638 8.913915 3.764625 5.369087 1.549179 6.996827 1.561463 6.753511 0.000000 5.753420 2.379138 3.832006 6.658809 2.391639 8.932779 1.421117 5.367163 3.748093 6.987987 1.547349 6.734040 1.559929 7.663757 0.000000 2.533934 4.116223 2.364728 2.453234 4.660931 3.783295 6.962172 1.416940 4.466464 1.550854 5.356382 2.871935 4.747850 2.513078 5.879993 0.000000 4.121619 2.538758 2.366337 4.717055 2.422567 6.995426 3.735368 4.478160 1.417450 5.362624 1.556293 4.747185 2.878377 5.891059 2.498031 4.697119 0.000000 1.428387 2.924111 1.434190 3.044170 4.307155 4.279062 6.202262 2.429480 3.795590 2.587984 4.602234 2.451233 3.915035 2.888685 4.953228 1.559783 3.706018 0.000000 2.927478 1.429816 1.433173 4.360541 3.002077 6.222547 4.258215 3.800163 2.427680 4.603915 2.589056 3.912580 2.455055 4.967112 2.869691 3.703392 1.561372 2.433590 0.000000 2.470001 5.028646 2.859806 1.468323 5.210867 3.061108 7.606019 3.719122 3.277351 2.361335 5.372393 1.536149 5.900565 2.433449 6.366229 3.073974 4.147382 2.909614 3.797887 0.000000 5.044321 2.475848 2.876412 5.285869 1.466629 7.670978 3.014228 3.288606 3.718555 5.386784 2.357340 5.912420 1.535755 6.395533 2.436230 4.159714 3.087181 3.812343 2.921706 5.510324 0.000000 3.927499 6.235129 4.164737 2.026677 6.142267 2.730517 8.793214 2.740559 5.562559 1.104527 6.956511 3.363456 6.789907 2.271713 7.772441 2.226179 6.251726 3.562744 5.574255 3.251686 5.951078 0.000000 6.250717 3.931153 4.170486 6.206530 2.029071 8.851742 2.621558 5.565359 2.755401 6.965733 1.104382 6.802422 3.355422 7.790347 2.265777 6.250091 2.244251 5.579899 3.572743 5.953262 3.236071 7.659817 0.000000 2.011037 5.520585 3.912537 3.354960 6.779693 2.774758 8.703702 5.084542 4.846673 3.375742 6.690654 1.102461 6.751127 2.271869 7.326504 3.928139 5.270026 3.319800 4.470311 2.252787 6.785241 4.326665 7.410834 0.000000 5.520572 2.011610 3.913050 6.836284 3.364010 8.729324 2.820234 4.838161 5.079093 6.686421 3.376160 6.746836 1.100893 7.343076 2.278054 5.266006 3.933397 4.468188 3.321511 6.769471 2.246100 7.389422 4.317366 7.428973 0.000000 2.575856 5.901562 4.287722 3.371632 7.137160 1.993463 9.250498 4.128489 6.131005 2.264274 7.521988 2.245466 6.944372 1.107904 7.995729 2.750504 6.452066 3.052687 5.318353 3.424555 6.710564 2.835216 8.404320 2.736223 7.385803 0.000000 5.830633 2.527006 4.224772 7.132110 3.371482 9.201124 2.080823 6.090804 4.069278 7.462282 2.246360 6.866711 2.234341 7.940403 1.106360 6.394972 2.686660 5.254504 2.980755 6.624969 3.413362 8.339433 2.830622 7.309205 2.748690 8.230335 0.000000 3.126170 4.584221 3.256982 3.419305 5.410724 4.116193 7.509188 1.996671 5.515393 2.210394 6.161324 3.588939 5.181493 2.905189 6.485706 1.115699 5.602481 2.205726 4.458442 4.071922 4.658332 2.561083 7.109830 4.550961 5.489992 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4.858357 1.105591 6.886752 3.830195 6.772281 2.477281 8.067739 3.922810 7.660850 5.027013 5.557284 5.121727 4.664497 0.000000 2.677615 4.513772 2.490470 2.139587 4.645821 4.058364 6.949217 4.185152 2.488708 3.162504 4.599257 2.217281 5.427764 3.354438 5.676767 3.553795 3.316302 2.970242 3.109036 1.100606 5.290777 4.090365 5.106611 2.801069 6.377231 4.249279 5.854998 4.538841 3.820154 3.957495 3.031528 1.807529 0.000000 6.274486 3.467940 4.104889 6.381414 2.119717 8.835158 2.790813 4.189463 4.989895 6.418360 3.056770 7.208440 2.180947 7.563393 2.827971 5.185821 4.171477 4.932923 4.090791 6.901529 1.105267 6.830738 3.711316 8.127598 2.483668 7.844046 3.877688 5.655091 4.995743 4.738546 5.135577 7.906356 6.344192 0.000000 4.615098 2.717879 2.614706 4.823517 2.127484 7.085134 4.025901 2.522552 4.282568 4.679981 3.197911 5.527187 2.216923 5.782608 3.368025 3.381059 3.647730 3.205452 3.064076 5.372277 1.101602 5.152235 4.110799 6.483406 2.765505 6.029625 4.245828 3.866912 4.629138 3.098236 4.050242 6.426098 4.981614 1.818163 0.000000 4.167451 7.455422 5.178070 2.521533 7.476485 0.992948 10.187176 4.945310 6.092385 2.511113 7.968938 2.820661 8.342327 2.009656 9.007662 4.017741 6.940337 4.640641 6.359462 2.728644 7.834137 2.607115 8.520589 3.204325 9.125209 2.865957 9.359024 4.444965 7.592231 5.602920 6.268958 2.468477 3.816114 8.756146 7.078277 0.000000 7.786547 4.069127 5.797580 8.529218 3.843247 10.974807 0.990332 7.027226 5.737183 8.823472 3.303567 8.863426 2.845730 9.678823 2.018776 7.657035 4.506020 6.818127 4.898048 8.549338 3.530676 9.483904 3.553248 9.531897 2.791291 9.984566 2.352633 8.204165 4.629996 6.489974 5.644929 9.471204 7.685183 3.291046 4.576891 10.921431 0.000000 3.855667 4.061031 2.210180 2.730036 3.020914 5.177669 5.819073 0.994737 3.815677 2.717512 4.125834 4.155664 4.169733 4.103527 4.987415 1.988792 3.995368 2.619749 3.518415 3.716892 3.126708 3.041244 4.826925 5.236915 4.941431 4.617747 5.758874 2.860851 5.073378 3.254991 4.306946 4.659322 3.659638 3.867179 2.341861 4.996320 6.557907 0.000000 4.172835 3.869581 2.266826 3.178064 2.599596 5.948823 5.058070 3.843874 0.994569 4.217105 2.656782 4.279000 4.141377 5.090450 4.050310 4.052578 1.985387 3.598748 2.652528 3.205839 3.703854 4.903799 2.974181 5.056712 5.225727 5.908746 4.517870 5.130771 2.859929 4.370179 3.314556 3.892320 2.372867 4.610020 3.749183 5.573002 5.930568 2.935687 0.000000 0.7775912 0.1884327 0.1821239 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= 240 240 240 240 240 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 67656 LenC2= 11826 LenP2D= 38260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 2.33D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 240 240 240 240 240 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1143.33899243797 -1143.36440429811 -0.025411860137 -1143.61064571560 -0.246241417485 -1143.61898056561 -0.008334850011 -1143.62365184743 -0.004671281825 -1143.62401562065 -0.000363773219 -1143.62404023596 -0.000024615314 -1143.62424187746 -0.000201641496 -1143.62424234986 -0.000000472405 -1143.62424273316 -0.000000383292 -1143.62424290704 -0.000000173884 -1143.62424291769 -0.000000010649 -1143.62424291867 -0.000000000983 -1143.62424291869 -0.000000000013 -1143.62424291875 -0.000000000063 -1143.62424292 15 1.139728014568e+03 -6.760089158725e+03 2.438754668560e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.01515338e-01 -1.04404840e-01 1.21380343e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 8 8 8 8 8 8 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 -0.002400483 -0.001788661 0.029545696 0.001324889 0.001909250 0.029905422 0.000079619 0.000521344 -0.015051207 -0.002777500 0.001311991 -0.022019786 0.005174194 0.000006433 -0.017905793 0.029579560 -0.009608448 -0.009628225 -0.020212217 0.006258560 -0.014734707 -0.015720079 0.010712627 -0.027211506 0.016013625 -0.010075812 -0.027204127 0.004031267 0.013509226 0.017158780 -0.003808610 -0.011874087 0.017090433 0.005030120 0.000597680 0.001119692 -0.003423114 -0.002014638 -0.001565724 -0.006438019 0.003368358 0.001310203 0.003675394 0.000326771 -0.008260021 0.010036082 0.013336530 0.008807019 -0.010774468 -0.013813782 0.006723151 -0.000358136 0.001022535 0.008240133 -0.000030642 -0.000919948 0.007507404 -0.006588641 -0.017055424 -0.003044111 0.001622717 0.016807695 -0.004174561 -0.000071352 0.003764079 0.007556390 0.000256762 -0.004318012 0.008406582 0.004411763 0.001154954 -0.006287100 -0.004383633 0.000380654 -0.004660018 -0.008089489 -0.002449098 -0.002674017 0.007928503 -0.000613296 0.001926122 0.002670996 -0.009443476 0.000146393 -0.002573945 0.008289785 0.000780889 0.000078691 0.003730609 -0.006752881 0.000189389 -0.003510630 -0.006709361 0.001874383 -0.006347485 0.003603560 0.009203304 -0.006120237 0.005620496 -0.001309522 0.004645359 0.004582688 -0.007974172 0.005962747 0.005804960 -0.000092668 -0.000279123 -0.002340067 -0.005101739 0.003115832 0.004277924 0.004080726 0.005142402 0.004887994 -0.005133551 -0.005643263 0.005221283 0.029905422 0.009551811 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1143.65522735247 -1143.65525212016 -0.000024767697 -1143.65525163428 0.000000485880 -1143.65525243096 -0.000000796679 -1143.65525243794 -0.000000006979 -1143.65525244539 -0.000000007449 -1143.65525244562 -0.000000000227 -1143.65525244569 -0.000000000075 -1143.65525244564 0.000000000049 -1143.65525245 9 1.138662483717e+03 -6.682511974177e+03 2.400586106431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795398 -18.793849 -18.792927 -18.785251 -18.780151 -18.776796 -18.771027 -18.768541 -18.767989 -10.016334 -10.015808 -9.978073 -9.976721 -9.973723 -9.973253 -9.972738 -9.972156 -9.966396 -9.963735 -9.951794 -9.947590 -1.007398 -0.980229 -0.962684 -0.952713 -0.943629 -0.942282 -0.934099 -0.928532 -0.917697 -0.730654 -0.727119 -0.723313 -0.714288 -0.665907 -0.639567 -0.601675 -0.591962 -0.561758 -0.553195 -0.544012 -0.524180 -0.510142 -0.500431 -0.497424 -0.479752 -0.471248 -0.463549 -0.449166 -0.442404 -0.430597 -0.418465 -0.412749 -0.406101 -0.401853 -0.386987 -0.386673 -0.370159 -0.368650 -0.366743 -0.365001 -0.358224 -0.352233 -0.346653 -0.327124 -0.320737 -0.311441 -0.301875 -0.288700 -0.286288 -0.280722 -0.276105 -0.266061 -0.257466 -0.254432 -0.242100 -0.240159 -0.231180 -0.226093 -0.216728 -0.207178 -0.000047 0.009554 0.016638 0.029996 0.033523 0.047168 0.052514 0.066497 0.073394 0.083299 0.086053 0.094261 0.100205 0.105689 0.108396 0.112544 0.115283 0.119782 0.124143 0.128740 0.132063 0.139047 0.142526 0.147548 0.153369 0.153866 0.167287 0.172485 0.176124 0.183146 0.184442 0.192333 0.205596 0.209345 0.210482 0.217442 0.222841 0.228717 0.234838 0.236020 0.243503 0.257798 0.285539 0.288625 0.306299 0.316989 0.317592 0.321758 0.324974 0.332583 0.339431 0.350531 0.354549 0.361964 0.368458 0.371042 0.377257 0.377747 0.392738 0.395247 0.405788 0.409279 0.413336 0.421137 0.434364 0.436670 0.442856 0.450837 0.463875 0.477741 0.486474 0.507042 0.515443 0.523019 0.538902 0.550647 0.563125 0.597485 0.621225 0.640904 0.648256 0.655401 0.707338 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13242 0.85929 0.94770 0.91008 1.09286 1.15968 1.15286 0.27971 0.33345 0.36220 1.13242 0.85929 0.94766 0.90868 1.09536 1.15756 1.15194 0.28289 0.33353 0.36456 1.13236 0.85936 0.93731 0.91915 1.06151 1.21935 1.14698 0.24656 0.40439 0.37470 1.13248 0.85926 0.95143 0.92096 1.31700 0.93993 1.12206 0.45605 0.19034 0.36746 1.13245 0.85929 0.95024 0.91816 1.30614 0.94121 1.14101 0.44862 0.18688 0.36993 1.13236 0.85943 0.94668 0.91511 1.08557 1.27853 1.07259 0.37922 0.48037 0.29179 1.13236 0.85942 0.94627 0.92433 1.00909 1.29871 1.12741 0.25821 0.49012 0.38384 1.13234 0.85946 0.94499 0.91848 1.16904 1.13967 1.13213 0.39326 0.38315 0.36435 1.13234 0.85945 0.94512 0.91901 1.18167 1.13851 1.12042 0.40515 0.37972 0.35568 1.17446 0.81396 0.74412 0.57630 0.88064 0.79815 0.86908 0.15740 0.05543 0.18684 1.17445 0.81395 0.74510 0.56817 0.87324 0.80094 0.87612 0.10081 0.04682 0.17782 1.17449 0.81396 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0.22950 0.48316 0.14996 0.48767 0.16706 0.47350 0.14702 0.47439 0.14897 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 O O O O O O O O O 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 -0.230239 -0.233880 -0.301681 -0.256979 -0.253909 -0.441641 -0.429765 -0.436870 -0.437066 -0.256379 -0.177428 -0.153463 -0.186346 -0.120072 -0.161094 -0.133431 -0.139706 -0.037485 -0.032566 -0.390640 -0.312469 0.294155 0.293233 0.273271 0.258218 0.276580 0.253397 0.240283 0.239483 0.258645 0.258069 0.234363 0.279932 0.233124 0.262095 0.366881 0.345268 0.379474 0.376637 0.00000 -8.51498160e-01 -1.43267691e-02 1.35521160e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1643 -0.0364 3.4446 4.0683 -115.2488 -122.0309 -130.4964 -3.4721 -14.4499 2.1715 7.3432 0.5611 -7.9044 -3.4721 -14.4499 2.1715 -160.0631 -11.0899 -33.1238 -2.9811 5.9866 35.9140 4.8333 -4.5243 14.0172 3.8635 -6051.3114 -1123.1978 -822.4454 -87.1029 -460.5859 -16.8646 -3.0392 -9.4284 -1.2978 -1027.7392 -1080.4549 -298.0752 57.4109 -5.0193 12.1925 0 -1143.6552524 3.078E-9 3.431E-5 5.459522,0.4171881,-5.8767101,-2.5814122,-10.7431552,1.6144612 C01 [X(C12H18O9)] -0.8514982 -0.0143268 1.3552116 @ 0.000027578 -0.000001945 -0.000001266 0.000001220 -0.000028006 0.000026715 0.000007422 0.000001923 -0.000145235 0.000008471 0.000012205 -0.000007449 0.000020586 -0.000035211 -0.000069537 0.000038383 0.000075038 -0.000039971 -0.000037493 0.000029941 0.000015987 -0.000032523 -0.000014384 0.000007954 0.000064765 0.000000533 -0.000008685 -0.000015028 0.000068141 -0.000021182 -0.000042998 -0.000008750 0.000020943 0.000021603 -0.000004728 0.000001657 -0.000042572 0.000029272 -0.000017449 -0.000093223 -0.000010383 0.000029301 0.000076465 -0.000033099 0.000020951 0.000015443 -0.000050116 0.000055128 0.000004595 0.000040145 0.000053807 0.000101052 0.000060064 0.000037943 -0.000089259 -0.000060018 0.000036017 -0.000024099 -0.000039992 0.000018243 0.000007809 0.000092215 0.000058386 0.000006483 0.000014230 0.000004267 0.000006675 -0.000006865 -0.000004747 -0.000013006 -0.000011840 -0.000001930 0.000005065 -0.000008020 0.000010158 0.000015846 -0.000008449 -0.000002341 -0.000008518 -0.000011470 -0.000023625 -0.000004266 0.000015827 0.000026280 0.000006851 -0.000010803 0.000003888 -0.000013470 -0.000008814 -0.000018569 0.000030000 0.000007532 -0.000024734 0.000008904 -0.000003171 0.000002506 -0.000002236 0.000000734 -0.000007136 -0.000013096 -0.000021501 0.000008020 -0.000010318 -0.000027736 -0.000015854 0.000002345 -0.000031463 -0.000000797 -0.000012953 -0.000012679 -0.000001301 -0.000020921 -0.000003144 -0.000004635 -0.000001581 0.000004786 -0.000021708 288.1229999999998 AuxInfo=1/0/N:20,21,12,13,14,15,16,17,10,11,18,19,6,7,8,9,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:39OOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s5;s1;s2;s6s10s12;s7s11s13;s8s10;s9s11;s1s3s16;s2s3s17;s4s12;s5s13;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000195681 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H18O9)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.1229999999998 0 1 AuxInfo=1/0/N:20,21,12,13,14,15,16,17,10,11,18,19,6,7,8,9,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:39OOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s5;s1;s2;s6s10s12;s7s11s13;s8s10;s9s11;s1s3s16;s2s3s17;s4s12;s5s13;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29487.inp" -scrdir="/scratch/" chk=000195681-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 000195681 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 16 16 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 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 (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| 0.000275 0.000082 0.010088 0.003631 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.378252e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1999.6080301634 246 576 246 81 81 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 39 39 39 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 0 288.1229999999998 AuxInfo=1/0/N:20,21,12,13,14,15,16,17,10,11,18,19,6,7,8,9,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:39OOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s5;s1;s2;s6s10s12;s7s11s13;s8s10;s9s11;s1s3s16;s2s3s17;s4s12;s5s13;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.811123 0.000000 2.424851 2.420430 0.000000 3.178026 5.413007 2.998576 0.000000 5.337032 3.124322 2.918072 4.975777 0.000000 3.766584 7.304718 5.179691 2.948301 7.704830 0.000000 7.291818 3.765641 5.154833 7.748557 2.962511 10.305652 0.000000 3.775510 4.305874 2.634513 3.033386 3.772026 4.978012 6.379517 0.000000 4.340162 3.778624 2.638052 3.860046 2.971316 6.423100 4.908869 4.671031 0.000000 2.838174 5.430778 3.208481 1.498360 5.453005 2.500016 8.140335 2.488439 4.909404 0.000000 5.443176 2.836506 3.207237 5.535996 1.490177 8.171792 2.438014 4.883120 2.483621 6.166927 0.000000 1.490660 5.063768 3.183343 2.416245 5.995752 2.509642 8.260318 4.160033 4.519885 2.336732 6.159249 0.000000 5.071054 1.490803 3.193129 6.083880 2.406005 8.291422 2.516673 4.494872 4.163072 6.156208 2.334799 6.222501 0.000000 2.462171 5.935405 3.919672 2.378995 6.572013 1.459878 9.060562 3.836690 5.569377 1.538840 7.045685 1.556377 6.936966 0.000000 5.925479 2.446565 3.909300 6.648707 2.407468 9.074739 1.460669 5.544085 3.816349 7.035361 1.534947 6.919546 1.555639 7.818850 0.000000 2.536677 4.262452 2.408685 2.516411 4.586915 3.842192 7.063133 1.456012 4.725336 1.546465 5.377817 2.899354 4.908676 2.537591 5.994653 0.000000 4.290042 2.545729 2.418461 4.682878 2.472988 7.099609 3.788431 4.724058 1.455844 5.398582 1.550031 4.925263 2.909049 6.020576 2.516463 4.805822 0.000000 1.460819 3.023185 1.465216 3.011258 4.197158 4.388368 6.295786 2.496242 3.981587 2.564823 4.588875 2.502027 4.017825 2.969570 5.046306 1.562503 3.774451 0.000000 3.038690 1.464067 1.462400 4.280567 2.938127 6.317072 4.358600 3.966408 2.496861 4.592993 2.560483 4.020734 2.507353 5.064613 2.946242 3.762017 1.566497 2.470807 0.000000 2.535126 5.180780 2.979396 1.508695 5.351996 2.967754 7.821001 4.052259 3.513949 2.413244 5.516257 1.538776 6.126406 2.407490 6.561843 3.209949 4.317758 2.990231 3.887619 0.000000 5.217887 2.543563 3.020648 5.463415 1.497368 7.893507 2.931792 3.518868 4.065789 5.542958 2.399775 6.154993 1.536226 6.607861 2.402830 4.334692 3.229960 3.920074 3.013124 5.868203 0.000000 3.912308 6.306810 4.104297 2.094986 5.985891 2.729118 8.776494 2.697837 5.698835 1.101382 6.873661 3.350507 6.876630 2.234860 7.781298 2.187706 6.259911 3.522913 5.541127 3.303123 6.072753 0.000000 6.334027 3.912376 4.110531 6.077524 2.103309 8.824451 2.627629 5.674496 2.710228 6.885537 1.100231 6.897790 3.338730 7.803059 2.223894 6.245282 2.201687 5.545832 3.527487 6.067521 3.271641 7.536889 0.000000 2.067697 5.673378 4.058077 3.376292 6.883169 2.776326 8.971202 5.241727 5.130290 3.356020 6.875608 1.098340 6.950442 2.239288 7.576739 3.941027 5.517927 3.385398 4.637035 2.230611 7.051480 4.296887 7.588814 0.000000 5.665876 2.061961 4.061844 6.962616 3.382691 8.989742 2.829995 5.097427 5.245556 6.860607 3.361379 6.938484 1.100376 7.583926 2.254212 5.491627 3.950877 4.622048 3.386581 7.015160 2.227256 7.553859 4.291774 7.631754 0.000000 2.647155 6.122692 4.402611 3.381496 7.109100 2.059777 9.448959 4.144336 6.365580 2.235733 7.605857 2.220507 7.168508 1.099949 8.204389 2.757095 6.622084 3.170342 5.470653 3.400845 6.922951 2.766314 8.452642 2.672004 7.676983 0.000000 6.032509 2.579868 4.321983 7.115344 3.380328 9.376825 2.140255 6.292023 4.062329 7.527635 2.215179 7.069471 2.208347 8.127922 1.107680 6.533649 2.667186 5.380795 3.071756 6.797748 3.387457 8.369605 2.763364 7.586215 2.693179 8.488395 0.000000 2.987872 4.771321 3.316805 3.455035 5.408708 4.075337 7.701289 2.041182 5.774836 2.166259 6.237167 3.460859 5.419061 2.797027 6.670798 1.104251 5.724891 2.181624 4.528792 4.098862 4.903698 2.526925 7.162014 4.379746 5.815767 2.582212 7.195692 0.000000 4.796563 3.007416 3.322372 5.495935 3.431446 7.724864 4.034017 5.771897 2.040375 6.254978 2.184842 5.432927 3.479031 6.692662 2.783948 5.722291 1.103759 4.537587 2.188626 4.883629 4.120271 7.175851 2.559370 5.841482 4.399073 7.277830 2.495242 6.608551 0.000000 2.034024 2.619636 2.103905 4.099565 4.432605 5.235192 6.111087 2.969596 4.660284 3.490047 4.776826 3.366669 3.655103 3.778993 4.891593 2.228757 4.121149 1.103453 2.627738 4.048481 3.798596 4.353210 5.825711 4.089930 4.022420 3.698202 5.173502 2.406191 4.804241 0.000000 2.640945 2.033465 2.100435 4.515257 4.028250 6.127954 5.204440 4.651160 2.978500 4.788829 3.487960 3.666547 3.366521 4.917610 3.747733 4.114634 2.231348 2.628870 1.103776 3.776051 4.069557 5.832366 4.364472 4.047883 4.082598 5.264440 3.580475 4.798805 2.408742 2.747329 0.000000 3.457177 6.206204 4.048525 2.128822 6.247127 2.901618 8.714909 5.015905 4.115608 3.134577 6.343668 2.195411 7.151600 2.888904 7.470745 4.195817 5.106749 4.077676 4.858357 1.105591 6.886752 3.830195 6.772282 2.477282 8.067739 3.922810 7.660850 5.027013 5.557284 5.121728 4.664497 0.000000 2.677615 4.513771 2.490470 2.139587 4.645821 4.058365 6.949217 4.185152 2.488708 3.162503 4.599256 2.217281 5.427763 3.354438 5.676767 3.553795 3.316302 2.970241 3.109035 1.100606 5.290776 4.090365 5.106610 2.801070 6.377229 4.249279 5.854997 4.538840 3.820154 3.957495 3.031527 1.807529 0.000000 6.274486 3.467940 4.104888 6.381414 2.119717 8.835158 2.790813 4.189463 4.989895 6.418360 3.056770 7.208440 2.180947 7.563393 2.827971 5.185821 4.171477 4.932923 4.090792 6.901529 1.105267 6.830738 3.711316 8.127598 2.483668 7.844046 3.877688 5.655091 4.995743 4.738546 5.135577 7.906356 6.344191 0.000000 4.615098 2.717879 2.614706 4.823518 2.127484 7.085134 4.025901 2.522553 4.282568 4.679981 3.197911 5.527188 2.216923 5.782608 3.368025 3.381059 3.647731 3.205452 3.064077 5.372277 1.101602 5.152235 4.110799 6.483406 2.765504 6.029625 4.245828 3.866912 4.629139 3.098236 4.050242 6.426098 4.981613 1.818164 0.000000 4.167451 7.455423 5.178070 2.521533 7.476485 0.992949 10.187176 4.945310 6.092385 2.511113 7.968938 2.820661 8.342326 2.009656 9.007662 4.017741 6.940338 4.640641 6.359463 2.728644 7.834137 2.607116 8.520589 3.204325 9.125209 2.865958 9.359024 4.444966 7.592231 5.602920 6.268957 2.468477 3.816114 8.756146 7.078277 0.000000 7.786548 4.069127 5.797580 8.529218 3.843246 10.974807 0.990331 7.027226 5.737183 8.823472 3.303567 8.863426 2.845730 9.678823 2.018776 7.657035 4.506020 6.818127 4.898048 8.549338 3.530676 9.483904 3.553248 9.531898 2.791291 9.984565 2.352633 8.204165 4.629996 6.489974 5.644930 9.471204 7.685183 3.291046 4.576891 10.921431 0.000000 3.855667 4.061030 2.210179 2.730037 3.020914 5.177669 5.819073 0.994737 3.815677 2.717513 4.125834 4.155664 4.169732 4.103528 4.987414 1.988791 3.995368 2.619749 3.518415 3.716892 3.126707 3.041245 4.826925 5.236916 4.941430 4.617747 5.758873 2.860851 5.073378 3.254991 4.306946 4.659322 3.659637 3.867178 2.341861 4.996320 6.557906 0.000000 4.172836 3.869581 2.266826 3.178065 2.599597 5.948824 5.058070 3.843875 0.994568 4.217105 2.656781 4.279001 4.141377 5.090450 4.050310 4.052578 1.985387 3.598748 2.652528 3.205839 3.703854 4.903800 2.974181 5.056713 5.225726 5.908746 4.517869 5.130771 2.859929 4.370179 3.314556 3.892321 2.372867 4.610020 3.749183 5.573003 5.930568 2.935687 0.000000 C12H18O9 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 0 288.1229999999998 AuxInfo=1/0/N:20,21,12,13,14,15,16,17,10,11,18,19,6,7,8,9,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:39OOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s5;s1;s2;s6s10s12;s7s11s13;s8s10;s9s11;s1s3s16;s2s3s17;s4s12;s5s13;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7775911 0.1884327 0.1821239 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 67656 LenC2= 11826 LenP2D= 38260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 2.33D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 240 240 240 240 240 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1143.38450754022 -1143.39504141856 -0.010533878338 -1143.63921974221 -0.244178323646 -1143.64906313589 -0.009843393683 -1143.65426324926 -0.005200113373 -1143.65490043262 -0.000637183357 -1143.65492755370 -0.000027121083 -1143.65493364084 -0.000006087140 -1143.65525244802 -0.000318807177 -1143.65525348869 -0.000001040670 -1143.65525337328 0.000000115407 -1143.65525363733 -0.000000264049 -1143.65525365003 -0.000000012695 -1143.65525365041 -0.000000000380 -1143.65525365043 -0.000000000018 -1143.65525365049 -0.000000000069 -1143.65525365 16 1.138662518026e+03 -6.682511770862e+03 2.400585969022e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255795. IVT= 203536 IEndB= 203536 NGot= 939524096 MDV= 477802790 LenX= 477802790 LenY= 477741833 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= 30381 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063794. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 1.48D+02 1.72D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 4.33D+01 5.30D-01. 117 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 1.41D-01 2.89D-02. 117 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 9.38D-05 5.43D-04. 86 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.05D-08 4.85D-06. 4 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 6.96D-13 4.46D-08. 1 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 4.17D-16 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 559 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.880 -6.450 139.541 1.921 -0.840 123.503 254.865 -11.517 238.774 0.811 -2.250 234.792 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3985.700S Wed Nov 1 12:01:45 2017 -18.79539 -18.79385 -18.79293 -18.78525 -18.78015 -18.77679 -18.77103 -18.76854 -18.76799 -10.01633 -10.01581 -9.97807 -9.97672 -9.97372 -9.97325 -9.97274 -9.97216 -9.96640 -9.96373 -9.95180 -9.94759 -1.00740 -0.98023 -0.96268 -0.95271 -0.94363 -0.94228 -0.93410 -0.92853 -0.91770 -0.73065 -0.72711 -0.72332 -0.71429 -0.66591 -0.63957 -0.60167 -0.59196 -0.56176 -0.55320 -0.54401 -0.52418 -0.51014 -0.50043 -0.49742 -0.47975 -0.47125 -0.46355 -0.44917 -0.44241 -0.43060 -0.41847 -0.41275 -0.40610 -0.40185 -0.38699 -0.38667 -0.37016 -0.36865 -0.36674 -0.36500 -0.35822 -0.35223 -0.34665 -0.32712 -0.32074 -0.31144 -0.30187 -0.28870 -0.28629 -0.28072 -0.27611 -0.26606 -0.25746 -0.25443 -0.24210 -0.24016 -0.23118 -0.22609 -0.21673 -0.20718 -0.00005 0.00956 0.01664 0.03000 0.03353 0.04717 0.05251 0.06650 0.07339 0.08330 0.08605 0.09426 0.10020 0.10569 0.10840 0.11254 0.11528 0.11978 0.12414 0.12874 0.13206 0.13905 0.14252 0.14755 0.15337 0.15387 0.16729 0.17249 0.17612 0.18315 0.18444 0.19233 0.20559 0.20935 0.21048 0.21744 0.22284 0.22872 0.23484 0.23602 0.24350 0.25780 0.28554 0.28862 0.30630 0.31699 0.31759 0.32176 0.32497 0.33258 0.33944 0.35053 0.35455 0.36196 0.36846 0.37104 0.37726 0.37774 0.39273 0.39525 0.40579 0.40928 0.41333 0.42114 0.43437 0.43667 0.44286 0.45084 0.46388 0.47775 0.48648 0.50704 0.51544 0.52301 0.53892 0.55065 0.56312 0.59748 0.62122 0.64090 0.64826 0.65540 0.70734 0.71803 0.73932 0.77211 0.77695 0.79137 0.79886 0.81167 0.81889 0.83453 0.84202 0.85777 0.86774 0.89057 0.90486 0.90876 0.91998 0.92728 0.94262 0.94774 0.96180 0.97192 0.97522 0.98861 1.00473 1.01839 1.02336 1.02942 1.04372 1.05024 1.05739 1.06728 1.07382 1.08219 1.10341 1.11359 1.11927 1.14005 1.14303 1.16855 1.19289 1.21174 1.22492 1.23288 1.23998 1.25449 1.29186 1.30271 1.32361 1.36016 1.38252 1.44852 1.47301 1.66190 1.68971 1.70657 1.73862 1.75368 1.78573 1.83370 1.84158 1.90860 22.36781 22.39933 22.49426 22.51634 22.52531 22.55605 22.57711 22.58077 22.60391 22.61734 22.62775 22.64226 41.47671 41.47787 41.50587 41.53030 41.53549 41.54090 41.55487 41.56249 41.57753 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 O O O O O O O O O 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 -0.230220 -0.233962 -0.301710 -0.256949 -0.253944 -0.441622 -0.429748 -0.436876 -0.437054 -0.256435 -0.177183 -0.153466 -0.186139 -0.120140 -0.161240 -0.133383 -0.139911 -0.037418 -0.032460 -0.390668 -0.312550 0.294167 0.293205 0.273270 0.258197 0.276603 0.253384 0.240265 0.239492 0.258592 0.258096 0.234366 0.279949 0.233148 0.262079 0.366883 0.345270 0.379472 0.376642 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O O O O O C C C C C C C C C C C C -0.230220 -0.233962 -0.301710 -0.256949 -0.253944 -0.074739 -0.084478 -0.057404 -0.060413 0.037732 0.116022 0.119804 0.072058 0.156463 0.092144 0.106882 0.099580 0.221174 0.225635 0.123647 0.182677 0.00000 8.51532945e-01 -1.44185347e-02 1.35511694e+00 1.83880320e+02 -6.44963146e+00 1.39541043e+02 1.92133288e+00 -8.39921749e-01 1.23502733e+02 -20.1520 -6.2713 -0.0003 0.0004 0.0007 10.5883 42.7838 44.0808 47.6193 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.7174 44.0560 47.5059 104.6850 116.5375 148.6718 156.1562 166.1559 210.5469 222.0970 225.4706 237.7950 264.6414 267.2514 273.0058 286.0066 351.9251 361.1849 373.2916 380.9769 401.9448 423.9277 426.7365 449.9946 461.5914 475.6384 503.9084 511.6374 540.1938 571.2020 575.0250 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