Gaussian 09 GINC-KIMIK2068 CBGUSER 000186376 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 180.16049999999996 0 1 AuxInfo=1/0/N:15,10,9,12,13,14,7,8,11,5,3,1,4,2,6/CRV:5.3,6.3,9.3,15.3/rA:39CCCCCC3CCCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s3s4;s2s4;s2;s4;s1;s3;s6;s7;s8;s11s13;s12;s1;s2;s3;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23486.inp" -scrdir="/scratch/" chk=000186376.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 000186376 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 15 2 3 9 16 6 7 17 5 10 18 5 6 8 19 20 21 11 12 22 23 13 24 25 26 27 28 29 30 31 14 32 15 33 34 14 35 36 37 38 39 1.5533 1.5499 1.5326 1.1183 1.5142 1.546 1.121 1.5375 1.5322 1.1203 1.5425 1.5146 1.5498 1.1225 1.1053 1.1076 1.3473 1.5344 1.1072 1.1068 1.4978 1.1075 1.1131 1.0973 1.0949 1.0948 1.0952 1.0959 1.0952 1.4597 1.0873 1.527 1.1093 1.1072 1.3412 1.0867 1.0878 1.0959 1.0956 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 9 1 1 1 6 6 7 1 1 1 5 5 10 5 5 5 6 6 8 3 3 3 4 4 20 2 2 4 2 2 2 12 12 22 4 4 4 13 13 24 1 1 1 26 26 27 3 3 3 29 29 30 6 6 14 7 7 7 15 15 33 8 8 14 11 11 13 12 12 12 37 37 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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 3 9 16 9 16 16 6 7 17 7 17 17 5 10 18 10 18 18 6 8 19 8 19 19 4 20 21 20 21 21 4 11 11 12 22 23 22 23 23 13 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 15 33 34 33 34 34 14 35 35 13 36 36 37 38 39 38 39 39 109.97 109.8207 108.1574 113.2078 107.7776 107.7421 112.0456 110.7176 107.093 110.5305 108.7379 107.5318 110.5346 111.9963 107.4008 110.8512 108.2455 107.635 111.9475 108.5411 108.6446 113.8491 105.7812 107.8642 111.9303 109.976 109.4899 109.5645 109.7578 105.9455 117.5425 120.5151 121.7628 112.3783 109.2408 110.0446 109.472 109.7528 105.7329 114.83 108.7897 109.8917 110.1497 107.2162 105.5576 111.4186 111.3688 111.4796 107.2977 107.5646 107.4921 111.2504 111.8665 111.3533 107.3265 107.4702 107.3404 121.4817 122.0376 116.4681 111.6579 109.74 109.9955 109.7606 109.785 105.7307 122.0258 115.5174 122.4146 120.9567 116.7979 122.2386 111.5966 111.715 111.0873 107.4418 107.3427 107.428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 9 9 9 16 16 16 2 2 2 9 9 9 16 16 16 2 2 2 3 3 3 16 16 16 1 1 7 7 17 17 1 1 1 6 6 6 17 17 17 1 1 1 10 10 10 18 18 18 1 1 1 5 5 5 18 18 18 6 6 6 8 8 8 19 19 19 5 5 8 8 19 19 5 5 5 6 6 6 19 19 19 2 2 4 4 2 2 2 22 22 22 23 23 23 4 4 24 24 25 25 6 6 32 32 7 7 7 33 33 33 34 34 34 8 8 35 35 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 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 6 7 17 6 7 17 6 7 17 5 10 18 5 10 18 5 10 18 26 27 28 26 27 28 26 27 28 4 11 4 11 4 11 12 22 23 12 22 23 12 22 23 4 20 21 4 20 21 4 20 21 29 30 31 29 30 31 29 30 31 3 20 21 3 20 21 3 20 21 2 11 2 11 2 11 13 24 25 13 24 25 13 24 25 14 32 14 32 15 33 34 15 33 34 15 33 34 14 35 14 35 14 35 13 36 13 36 37 38 39 37 38 39 37 38 39 11 36 11 36 -52.0422 71.854 -171.1937 73.1733 -162.9305 -45.9782 -169.4973 -45.6011 71.3512 58.9953 -176.863 -58.8934 -64.2577 59.884 177.8536 176.6863 -59.172 58.7975 -58.1227 61.6431 -178.3029 65.2125 -175.0216 -54.9677 -175.711 -55.9451 64.1088 46.3081 -138.4778 -77.6927 97.5214 164.4869 -20.2991 168.1574 46.4535 -69.2084 -67.0819 171.2142 55.5523 51.4757 -70.2283 174.1099 -58.2832 179.6812 63.6585 176.9206 54.885 -61.1377 59.0867 -62.9489 -178.9715 174.315 -65.6596 54.4544 -61.7203 58.3051 178.4191 56.485 176.5104 -63.3756 49.5238 171.7947 -72.2643 176.032 -61.697 54.244 -66.9262 55.3447 171.2857 -44.5165 140.333 -168.0881 16.7614 73.6518 -101.4988 -151.1913 84.8669 -30.2448 -25.7905 -149.7322 95.1561 91.268 -32.6737 -147.7855 -174.8178 3.8486 0.1907 178.8571 -178.0627 60.0008 -55.9179 -56.4907 -178.4271 65.6542 59.1387 -62.7978 -178.7165 20.3951 -161.9159 143.6126 -38.6983 -102.0071 75.682 -7.9541 171.117 173.3087 -7.6202 -59.9954 60.3123 -179.7476 61.9292 -177.7631 -57.8231 177.7389 -61.9534 57.9866 -3.3525 177.6278 179.1181 0.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 9591 NPrTT= 47358 LenC2= 9099 LenP2D= 30345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 8.85D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00226 0.00269 0.00322 0.00341 0.00408 0.00485 0.00876 0.00957 0.01160 0.01547 0.01928 0.02010 0.02262 0.02436 0.02643 0.03358 0.03529 0.03579 0.03661 0.03705 0.04338 0.04622 0.04697 0.04752 0.04794 0.04834 0.04883 0.04961 0.05314 0.05363 0.05423 0.05493 0.05510 0.05544 0.05576 0.05628 0.05729 0.06007 0.06398 0.08333 0.08523 0.08618 0.08736 0.09592 0.10487 0.10564 0.12202 0.12296 0.13339 0.14089 0.15913 0.15950 0.15996 0.15999 0.16000 0.16000 0.16003 0.16007 0.16022 0.16024 0.16064 0.16286 0.17179 0.17560 0.18481 0.19234 0.21250 0.21914 0.22555 0.22919 0.25588 0.26824 0.27086 0.27828 0.28100 0.28764 0.29064 0.29170 0.29471 0.29652 0.29907 0.31303 0.31473 0.31542 0.31652 0.31741 0.31845 0.32275 0.32741 0.32854 0.32891 0.32910 0.32956 0.33099 0.33315 0.34052 0.34146 0.34160 0.34169 0.34198 0.34220 0.34246 0.34324 0.34939 0.35082 0.35205 0.35962 0.36700 0.53397 0.54374 RFO step: Lambda=-1.27846677D-07. 1 2 3 0.00134202 0.00000104 0.00000000 0.00000086 0.00000020 0.00000020 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 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 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 2.95544 2.95073 2.92459 2.10071 2.88315 2.96446 2.09993 2.92204 2.91973 2.09891 2.93985 2.89987 2.94042 2.10951 2.09528 2.09667 2.59121 2.91879 2.09852 2.09455 2.86780 2.09186 2.10718 2.08833 2.09065 2.08758 2.09083 2.08971 2.09119 2.77978 2.07569 2.91847 2.09198 2.09709 2.58213 2.07340 2.07324 2.09121 2.09126 2.08934 1.91905 1.93289 1.87193 1.98675 1.87173 1.87644 1.94999 1.94444 1.88129 1.93906 1.88742 1.85736 1.93199 1.97443 1.86342 1.93843 1.88194 1.86858 1.96583 1.90666 1.87440 1.96256 1.85781 1.89259 1.99385 1.91288 1.90060 1.90312 1.89342 1.85481 2.05527 2.12809 2.08982 1.98887 1.88737 1.92801 1.90071 1.89853 1.85550 1.99101 1.91130 1.88760 1.93746 1.88355 1.84638 1.95160 1.92179 1.95241 1.86948 1.88820 1.87687 1.93314 1.94849 1.94221 1.87394 1.88101 1.88205 2.13144 2.08550 2.06443 1.96502 1.90859 1.90424 1.91391 1.91137 1.85759 2.08752 2.07725 2.11532 2.10795 2.06881 2.10640 1.93708 1.93993 1.94438 1.87797 1.88009 1.88157 -0.95418 1.22613 -3.02547 1.25662 -2.84626 -0.81468 -2.98388 -0.80357 1.22802 1.02656 -3.06820 -1.01730 -1.15361 1.03482 3.08572 3.05637 -1.03838 1.01252 -1.04069 1.03548 3.12146 1.13206 -3.07495 -0.98897 -3.08061 -1.00444 1.08154 0.81830 -2.47529 -1.36500 1.62459 2.88594 -0.40765 2.81554 0.69957 -1.32430 -1.28124 2.88598 0.86211 0.76939 -1.34658 2.91273 -0.94444 -3.08581 1.17513 3.13017 0.98880 -1.03345 1.08799 -1.05338 -3.07563 3.01024 -1.18563 0.91816 -1.08798 0.99934 3.10313 0.96236 3.04968 -1.12971 0.76279 2.90946 -1.36073 2.95688 -1.17963 0.83336 -1.27705 0.86962 2.88261 -0.70922 2.58091 -2.87272 0.41741 1.34046 -1.65260 -2.86317 1.23673 -0.76747 -0.66720 -2.85048 1.42851 1.38227 -0.80101 -2.80521 -2.96729 0.10865 0.01938 3.09531 3.13687 1.00474 -1.02050 -1.03778 3.11328 1.08804 0.97750 -1.15463 3.10332 0.52495 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0.00004 0.00052 -0.00016 0.00078 0.00010 -0.00005 -0.00001 -0.00014 -0.00010 0.00038 0.00031 0.00033 0.00051 0.00044 0.00047 0.00057 0.00050 0.00052 -0.00005 -0.00010 0.00064 0.00060 2.95526 2.95075 2.92466 2.10067 2.88323 2.96418 2.09996 2.92208 2.91959 2.09894 2.93971 2.90003 2.94018 2.10946 2.09532 2.09667 2.59116 2.91876 2.09857 2.09459 2.86782 2.09188 2.10713 2.08834 2.09070 2.08757 2.09089 2.08970 2.09120 2.77972 2.07576 2.91843 2.09196 2.09714 2.58213 2.07341 2.07324 2.09125 2.09127 2.08934 1.91888 1.93257 1.87192 1.98703 1.87173 1.87667 1.94980 1.94421 1.88148 1.93911 1.88743 1.85756 1.93198 1.97454 1.86326 1.93863 1.88191 1.86845 1.96599 1.90661 1.87433 1.96242 1.85780 1.89270 1.99368 1.91290 1.90060 1.90308 1.89361 1.85481 2.05543 2.12809 2.08959 1.98903 1.88711 1.92801 1.90065 1.89859 1.85559 1.99074 1.91125 1.88765 1.93755 1.88362 1.84653 1.95136 1.92168 1.95271 1.86949 1.88831 1.87680 1.93301 1.94872 1.94219 1.87384 1.88099 1.88208 2.13150 2.08541 2.06447 1.96481 1.90878 1.90419 1.91396 1.91139 1.85761 2.08750 2.07722 2.11533 2.10785 2.06879 2.10651 1.93711 1.93983 1.94434 1.87795 1.88013 1.88166 -0.95458 1.22549 -3.02589 1.25622 -2.84690 -0.81509 -2.98417 -0.80411 1.22770 1.02732 -3.06710 -1.01639 -1.15251 1.03627 3.08697 3.05703 -1.03738 1.01332 -1.03821 1.03775 3.12375 1.13428 -3.07295 -0.98695 -3.07808 -1.00212 1.08388 0.81806 -2.47614 -1.36483 1.62415 2.88583 -0.40838 2.81629 0.70049 -1.32335 -1.28086 2.88652 0.86268 0.76992 -1.34588 2.91347 -0.94464 -3.08586 1.17506 3.12968 0.98847 -1.03381 1.08756 -1.05366 -3.07593 3.01092 -1.18501 0.91896 -1.08708 1.00017 3.10415 0.96326 3.05051 -1.12870 0.76230 2.90885 -1.36125 2.95629 -1.18035 0.83274 -1.27758 0.86897 2.88206 -0.70862 2.58209 -2.87207 0.41864 1.34107 -1.65141 -2.86450 1.23553 -0.76884 -0.66846 -2.85161 1.42720 1.38098 -0.80217 -2.80655 -2.96726 0.10878 0.01881 3.09485 3.13813 1.00594 -1.01939 -1.03680 3.11421 1.08887 0.97860 -1.15358 3.10427 0.52567 -2.69996 2.69479 -0.53084 -1.57225 1.48531 -0.21218 2.92174 2.99421 -0.15505 -1.05420 1.03509 3.13393 1.07505 -3.11884 -1.02000 3.10740 -1.08648 1.01235 -0.08301 3.06642 -3.13868 0.01075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000015 0.006154 0.001342 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.888381e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 15 2 3 9 16 6 7 17 5 10 18 5 6 8 19 20 21 11 12 22 23 13 24 25 26 27 28 29 30 31 14 32 15 33 34 14 35 36 37 38 39 1.564 1.5615 1.5476 1.1116 1.5257 1.5687 1.1112 1.5463 1.5451 1.1107 1.5557 1.5345 1.556 1.1163 1.1088 1.1095 1.3712 1.5446 1.1105 1.1084 1.5176 1.107 1.1151 1.1051 1.1063 1.1047 1.1064 1.1058 1.1066 1.471 1.0984 1.5444 1.107 1.1097 1.3664 1.0972 1.0971 1.1066 1.1066 1.1056 -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 = 0.0|-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 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 2 2 2 3 3 9 1 1 1 6 6 7 1 1 1 5 5 10 5 5 5 6 6 8 3 3 3 4 4 20 2 2 4 2 2 2 12 12 22 4 4 4 13 13 24 1 1 1 26 26 27 3 3 3 29 29 30 6 6 14 7 7 7 15 15 33 8 8 14 11 11 13 12 12 12 37 37 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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 3 9 16 9 16 16 6 7 17 7 17 17 5 10 18 10 18 18 6 8 19 8 19 19 4 20 21 20 21 21 4 11 11 12 22 23 22 23 23 13 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 15 33 34 33 34 34 14 35 35 13 36 36 37 38 39 38 39 39 109.9534 110.7463 107.2538 113.8325 107.2424 107.512 111.7262 111.4083 107.7898 111.0998 108.1413 106.4189 110.6951 113.1263 106.7662 111.064 107.8275 107.0615 112.6336 109.2434 107.3949 112.4466 106.4448 108.4377 114.2392 109.6 108.8964 109.0408 108.485 106.2726 117.7582 121.9308 119.738 113.954 108.1382 110.4666 108.9026 108.7777 106.3122 114.0767 109.5095 108.1512 111.0085 107.9195 105.79 111.8185 110.1107 111.8647 107.1133 108.1859 107.5369 110.7607 111.6404 111.2802 107.369 107.7737 107.8337 122.1228 119.4905 118.2833 112.5874 109.354 109.1048 109.6588 109.5137 106.4319 119.6063 119.0176 121.1991 120.7765 118.534 120.688 110.9866 111.1499 111.4045 107.5997 107.7214 107.806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 9 9 9 16 16 16 2 2 2 9 9 9 16 16 16 2 2 2 3 3 3 16 16 16 1 1 7 7 17 17 1 1 1 6 6 6 17 17 17 1 1 1 10 10 10 18 18 18 1 1 1 5 5 5 18 18 18 6 6 6 8 8 8 19 19 19 5 5 8 8 19 19 5 5 5 6 6 6 19 19 19 2 2 4 4 2 2 2 22 22 22 23 23 23 4 4 24 24 25 25 6 6 32 32 7 7 7 33 33 33 34 34 34 8 8 35 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 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 6 7 17 6 7 17 6 7 17 5 10 18 5 10 18 5 10 18 26 27 28 26 27 28 26 27 28 4 11 4 11 4 11 12 22 23 12 22 23 12 22 23 4 20 21 4 20 21 4 20 21 29 30 31 29 30 31 29 30 31 3 20 21 3 20 21 3 20 21 2 11 2 11 2 11 13 24 25 13 24 25 13 24 25 14 32 14 32 15 33 34 15 33 34 15 33 34 14 35 14 35 14 35 13 36 13 36 37 38 39 37 38 39 37 38 39 11 36 11 -54.6706 70.2519 -173.3469 71.9988 -163.0787 -46.6776 -170.9635 -46.041 70.3602 58.8173 -175.7947 -58.287 -66.0972 59.2908 176.7985 175.1174 -59.4946 58.013 -59.6273 59.3288 178.8462 64.8625 -176.1815 -56.664 -176.5061 -57.55 61.9674 46.885 -141.8238 -78.2089 93.0824 165.352 -23.3567 161.3185 40.0825 -75.8769 -73.4094 165.3545 49.3952 44.0828 -77.1532 166.8874 -54.1123 -176.8037 67.3298 179.3457 56.6543 -59.2121 62.337 -60.3544 -176.2208 172.4739 -67.9314 52.6068 -62.3369 57.2578 177.796 55.1393 174.734 -64.7278 43.7046 166.6997 -77.9642 169.4168 -67.5881 47.7481 -73.1698 49.8253 165.1614 -40.6352 147.8754 -164.5946 23.9159 76.8027 -94.6868 -164.0478 70.8596 -43.9725 -38.2278 -163.3204 81.8475 79.1981 -45.8946 -160.7267 -170.0131 6.2251 1.1101 177.3483 179.7292 57.5673 -58.4702 -59.4605 178.3775 62.34 56.0066 -66.1553 177.8072 30.0773 -154.6988 154.3707 -30.4054 -90.1279 85.096 -12.1545 167.4037 171.5637 -8.878 -60.423 59.2888 179.5419 61.5666 -178.7215 -58.4685 178.0086 -62.2795 57.9735 -4.7527 175.6985 -179.8698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.16049999999996 AuxInfo=1/0/N:15,10,9,12,13,14,7,8,11,5,3,1,4,2,6/CRV:5.3,6.3,9.3,15.3/rA:39CCCCCC3CCCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s3s4;s2s4;s2;s4;s1;s3;s6;s7;s8;s11s13;s12;s1;s2;s3;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.553271 0.000000 1.549852 2.541465 0.000000 3.005202 2.589902 2.552394 0.000000 2.537248 2.983518 1.537493 1.542512 0.000000 2.543788 1.514157 2.933262 1.514599 2.533725 0.000000 2.549846 1.545983 3.132903 3.266517 3.795163 2.514884 0.000000 4.389275 3.950819 3.896654 1.549765 2.510263 2.567864 4.701042 0.000000 1.532617 2.525067 2.573526 3.693365 3.090040 3.139002 3.875508 4.729605 0.000000 2.555094 3.916138 1.532194 3.906333 2.527551 4.392791 4.483502 5.036858 3.071569 0.000000 3.695669 2.485912 4.258099 2.501554 3.704668 1.347339 3.375430 2.887388 3.970346 5.677156 0.000000 3.916557 2.559450 4.582868 4.056082 4.979391 3.088502 1.534419 5.227460 5.032654 5.991681 3.376015 0.000000 5.182139 4.371423 5.049206 2.568048 3.820406 2.857679 5.107387 1.497846 5.410142 6.312007 2.437977 5.222082 0.000000 4.921310 3.843322 5.182580 2.907242 4.247313 2.449524 4.609805 2.484578 5.105930 6.554201 1.459697 4.480601 1.341227 0.000000 5.070933 3.915464 5.544016 5.197278 6.065260 4.481734 2.532928 6.365353 6.337371 6.851622 4.813399 1.527018 6.403210 5.765464 0.000000 1.118315 2.178510 2.170496 3.998148 3.489461 3.483239 2.658202 5.448266 2.155026 2.771069 4.582795 4.053262 6.227514 5.892674 4.995884 0.000000 2.166306 1.121007 3.488966 3.508082 3.934745 2.154033 2.165833 4.686245 2.617527 4.711633 2.590038 2.712340 4.842266 4.046764 4.136724 2.554921 0.000000 2.166951 2.737800 1.120321 2.772770 2.167391 3.215121 2.727625 4.210084 3.511550 2.154716 4.553651 4.172342 5.332729 5.468567 4.877656 2.460469 3.782769 0.000000 3.466616 2.916078 2.846925 1.122525 2.178651 2.116329 3.023332 2.174660 4.479701 4.221461 3.060886 3.720864 3.069154 3.422667 4.598883 4.269904 3.929389 2.603968 0.000000 3.499472 3.989152 2.178687 2.177815 1.105296 3.478305 4.570485 2.752934 4.085406 2.733498 4.593391 5.743015 4.224127 4.913033 6.671851 4.326382 4.994367 2.517925 2.473037 0.000000 2.803158 3.402277 2.174170 2.182024 1.107606 2.886758 4.523849 2.694879 2.757560 2.776937 3.845602 5.664831 3.895968 4.312614 6.885701 3.819059 4.138240 3.088935 3.096606 1.766670 0.000000 2.676579 2.178082 3.384930 4.179539 4.404235 3.463506 1.107180 5.676391 4.014683 4.473582 4.350261 2.170926 6.167421 5.655722 2.748537 2.304797 2.556414 2.931312 3.955402 5.153427 5.098026 0.000000 2.871277 2.188178 2.864031 2.940469 3.429918 2.730863 1.106830 4.380034 4.324770 4.207292 3.754855 2.174274 4.988059 4.763430 2.773742 3.068513 3.091327 2.150731 2.382862 3.982399 4.354101 1.765076 0.000000 5.112126 4.736790 4.344360 2.175809 2.951163 3.445606 5.242571 1.107548 5.608205 5.380837 3.838368 5.761517 2.147818 3.314968 6.711012 6.109878 5.581564 4.472781 2.328357 2.779569 3.317697 6.207477 4.708319 0.000000 4.537671 4.394733 4.026572 2.194242 2.537932 3.119509 5.382118 1.113120 4.554897 4.919156 3.438895 6.052617 2.114128 3.061179 7.275289 5.637976 5.053425 4.582012 3.048805 2.738824 2.273887 6.271334 5.134111 1.768334 0.000000 2.186581 2.766537 2.885246 3.275394 2.814004 2.814826 4.263220 4.009779 1.097264 3.518419 3.463321 5.276214 4.614903 4.388817 6.679786 3.085351 2.896069 3.885402 4.246220 3.816003 2.208935 4.650476 4.635745 4.961298 3.695033 0.000000 2.184177 2.793309 3.525045 4.468484 4.098706 3.590018 4.101913 5.483646 1.094911 4.039787 4.166086 5.060168 5.937999 5.404163 6.383502 2.474152 2.425036 4.334270 5.225805 5.133289 3.777844 4.127193 4.781786 6.434946 5.356324 1.765578 0.000000 2.185508 3.493127 2.806090 4.389024 3.435820 4.100711 4.706994 5.367262 1.094843 2.710322 4.999340 5.981096 6.208490 6.049011 7.200424 2.529272 3.660244 3.813218 5.157041 4.252895 2.983895 4.705199 5.037700 6.157808 5.044108 1.768543 1.765825 0.000000 3.510608 4.715580 2.182531 4.216149 2.801634 5.004333 5.117334 5.198707 4.100176 1.095186 6.303681 6.600207 6.594301 7.024346 7.338731 3.748056 5.616993 2.474794 4.377575 2.553704 3.168432 5.162547 4.624754 5.322364 5.082604 4.406471 5.105128 3.733694 0.000000 2.872171 4.303014 2.190747 4.240402 2.784149 4.664237 5.161125 5.168878 2.802772 1.095897 5.835360 6.624754 6.407282 6.657106 7.630778 3.216984 4.949962 3.088583 4.791183 3.058612 2.579495 5.198477 5.022829 5.614724 4.823361 3.123880 3.781367 2.160281 1.765023 0.000000 2.776461 4.205281 2.183847 4.726644 3.489505 4.994947 4.582756 5.985346 3.364067 1.095226 6.280556 6.115039 7.191742 7.302762 6.848824 2.534099 4.887365 2.521698 4.941071 3.758076 3.774573 4.303497 4.402182 6.354000 5.935834 4.077323 4.139567 2.913326 1.766109 1.765213 0.000000 4.032316 2.721010 4.905471 3.505311 4.588329 2.133471 3.552332 3.966036 4.187400 6.293156 1.087272 3.276683 3.381269 2.174305 4.738348 4.762048 2.368103 5.199318 4.003196 5.549997 4.670852 4.398988 4.192498 4.921349 4.447297 3.804082 4.095073 5.268695 7.030042 6.424426 6.767400 0.000000 4.287667 2.807055 4.797008 3.644662 4.842884 2.746347 2.175944 4.565525 5.293635 6.297549 2.750988 1.109282 4.356213 3.609410 2.169717 4.678008 3.040111 4.454935 3.302594 5.561230 5.502554 3.090099 2.528570 5.072686 5.473433 5.309473 5.406343 6.292998 6.835547 6.872249 6.598913 2.781630 0.000000 4.145455 2.777994 5.118354 4.686433 5.562955 3.450364 2.177674 5.801503 5.019445 6.473725 3.485314 1.107218 5.643656 4.693588 2.168483 4.209337 2.460362 4.882103 4.562975 6.443744 6.089366 2.546514 3.092851 6.474890 6.529670 5.293694 4.808844 6.009713 7.209035 6.991103 6.532490 3.040196 1.767037 0.000000 6.239695 5.455577 6.010217 3.522779 4.684877 3.942355 6.134879 2.197015 6.420154 7.205060 3.443615 6.163859 1.086709 2.131293 7.260709 7.294063 5.913415 6.273465 3.912049 4.917723 4.710871 7.208687 5.952065 2.441724 2.616408 5.567741 6.958044 7.171221 7.393081 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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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|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 1.17434 0.81403 0.71879 0.61315 0.86378 0.89129 0.85681 0.04283 0.11226 -0.00427 1.17430 0.81394 0.71685 0.66750 0.87257 0.86646 0.89436 0.04488 0.05129 0.15506 1.17431 0.81407 0.72030 0.56745 0.86578 0.87435 0.87994 -0.00009 0.06712 0.07476 1.17428 0.81401 0.72016 0.58966 0.87274 0.87090 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AuxInfo=1/0/N:15,10,9,12,13,14,7,8,11,5,3,1,4,2,6/CRV:5.3,6.3,9.3,15.3/rA:39CCCCCC3CCCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s3s4;s2s4;s2;s4;s1;s3;s6;s7;s8;s11s13;s12;s1;s2;s3;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.563954 0.000000 1.561457 2.559458 0.000000 3.034236 2.619809 2.605066 0.000000 2.556486 3.004922 1.546277 1.555704 0.000000 2.557389 1.525696 2.973399 1.534544 2.571474 0.000000 2.588030 1.568726 3.156648 3.323026 3.807027 2.551835 0.000000 4.382702 3.961817 3.940357 1.556003 2.537122 2.568922 4.768623 0.000000 1.547628 2.560444 2.605031 3.720255 3.147641 3.162526 3.934473 4.687962 0.000000 2.592381 3.955660 1.545055 3.961128 2.548625 4.446867 4.522309 5.076868 3.126174 0.000000 3.759163 2.533949 4.333329 2.514464 3.780252 1.371207 3.406948 2.871373 4.066812 5.776285 0.000000 3.957391 2.610372 4.653200 4.232444 5.085460 3.225909 1.544559 5.443743 5.093455 6.057508 3.497343 0.000000 5.253883 4.433570 5.134813 2.578923 3.900634 2.909841 5.156987 1.517574 5.510003 6.412888 2.467359 5.410421 0.000000 4.998660 3.894799 5.269068 2.915970 4.339533 2.487790 4.622775 2.493789 5.235834 6.668752 1.470995 4.601230 1.366405 0.000000 5.137118 3.984424 5.609070 5.346499 6.140100 4.601697 2.569675 6.567979 6.425398 6.911783 4.907012 1.544389 6.540401 5.833562 0.000000 1.111645 2.170953 2.168623 4.025666 3.495832 3.485931 2.681429 5.445357 2.160155 2.802427 4.628465 4.036440 6.286215 5.948949 5.026439 0.000000 2.177786 1.111234 3.506354 3.524675 3.966776 2.149035 2.163611 4.674101 2.669004 4.758578 2.637608 2.695685 4.906026 4.106622 4.167085 2.545315 0.000000 2.161566 2.735582 1.110696 2.848375 2.162456 3.254145 2.729057 4.303522 3.525264 2.151240 4.607528 4.225680 5.411610 5.525805 4.926088 2.439690 3.768339 0.000000 3.544176 2.978003 2.936807 1.116306 2.169035 2.137954 3.122090 2.183117 4.543151 4.310198 3.029315 3.936714 2.980415 3.330793 4.786549 4.358348 3.967538 2.742402 0.000000 3.517455 3.991616 2.184171 2.185197 1.108776 3.504848 4.540463 2.826443 4.159746 2.762702 4.649608 5.813340 4.294880 4.985330 6.693225 4.328178 5.009728 2.493231 2.420840 0.000000 2.844725 3.467705 2.175596 2.178475 1.109512 2.954986 4.577126 2.654147 2.844827 2.772617 3.979993 5.811646 4.006482 4.472862 7.001450 3.847161 4.231573 3.078614 3.071181 1.774774 0.000000 2.656897 2.186031 3.305263 4.183520 4.332342 3.480818 1.110491 5.694123 4.036137 4.403657 4.403199 2.174897 6.203752 5.684934 2.802161 2.278482 2.591524 2.808474 4.008135 5.029559 5.074642 0.000000 2.974390 2.214810 2.963281 2.975761 3.453666 2.730946 1.108388 4.429448 4.430504 4.332207 3.708003 2.171714 4.951626 4.676003 2.771998 3.185581 3.086290 2.259077 2.454548 3.956859 4.405889 1.775707 0.000000 5.088634 4.792123 4.337224 2.190200 2.861280 3.499082 5.403655 1.106965 5.504417 5.319898 3.890442 6.124577 2.175525 3.376153 7.082459 6.105682 5.615198 4.574168 2.421732 2.704420 3.087876 6.294685 4.862680 0.000000 4.422081 4.269093 4.052533 2.178430 2.622513 2.984062 5.344582 1.115071 4.365305 4.975566 3.275718 6.126463 2.141898 2.995415 7.366469 5.527355 4.872380 4.667768 3.074756 2.992329 2.256845 6.181396 5.139343 1.772150 0.000000 2.210816 2.825981 2.924395 3.299671 2.883734 2.857380 4.342906 3.949010 1.105099 3.567199 3.588500 5.393761 4.731691 4.554109 6.809537 3.099162 2.976826 3.914898 4.292869 3.905858 2.311321 4.691466 4.735789 4.816046 3.463862 0.000000 2.190097 2.797963 3.553680 4.473882 4.149749 3.577644 4.135044 5.416071 1.106326 4.109327 4.224462 5.062800 6.009740 5.500876 6.432708 2.477954 2.446752 4.337888 5.268179 5.200757 3.874394 4.159814 4.857152 6.329750 5.113237 1.778968 0.000000 2.211091 3.536068 2.861754 4.453300 3.533693 4.151327 4.768180 5.367790 1.104700 2.789866 5.119635 6.035977 6.348578 6.214134 7.279860 2.532522 3.709196 3.845530 5.256632 4.380907 3.101908 4.706062 5.171270 6.065289 4.931283 1.789870 1.783491 0.000000 3.547282 4.746411 2.196193 4.275764 2.825119 5.060549 5.129017 5.271915 4.171201 1.106419 6.398046 6.653532 6.697009 7.133421 7.367078 3.773201 5.655435 2.462459 4.453337 2.583048 3.166420 5.052851 4.714771 5.283424 5.238612 4.478142 5.187152 3.841018 0.000000 2.931643 4.366124 2.206858 4.268657 2.797747 4.719409 5.226705 5.153418 2.884919 1.105828 5.950282 6.719544 6.500910 6.789486 7.721661 3.282402 5.035765 3.090353 4.845017 3.087048 2.562975 5.175499 5.152703 5.450473 4.810833 3.178414 3.894296 2.283118 1.782558 0.000000 2.807180 4.241261 2.202916 4.796119 3.518687 5.048761 4.629139 6.036744 3.393293 1.106611 6.376249 6.156927 7.297158 7.413749 6.902032 2.564349 4.922367 2.533844 5.065177 3.795383 3.780412 4.242520 4.561448 6.335031 5.973042 4.105039 4.185710 2.943660 1.787806 1.788012 0.000000 4.079145 2.742547 4.963841 3.518561 4.660412 2.137663 3.546022 3.958452 4.282718 6.382651 1.098409 3.316436 3.435096 2.213939 4.772965 4.785572 2.397098 5.224491 3.979073 5.603440 4.818728 4.441743 4.113466 4.987256 4.270705 3.939455 4.152512 5.380667 7.113311 6.546238 6.845636 0.000000 4.340643 2.834448 4.931679 3.885389 5.023589 2.892283 2.178185 4.857876 5.348116 6.433711 2.823937 1.107029 4.582369 3.712032 2.181969 4.671610 2.950339 4.592554 3.588279 5.729625 5.708022 3.089780 2.539838 5.549719 5.612267 5.423598 5.369848 6.363301 6.982156 7.020395 6.705276 2.704274 0.000000 4.146950 2.838650 5.150856 4.890810 5.677174 3.640009 2.176963 6.057362 5.056242 6.485490 3.732788 1.109732 5.943217 4.960538 2.182112 4.115705 2.472566 4.881365 4.793999 6.523830 6.259850 2.514393 3.086782 6.856493 6.608990 5.420381 4.784865 6.016323 7.213109 7.048058 6.491517 3.236172 1.775400 0.000000 6.327128 5.526037 6.114038 3.551107 4.786781 4.004334 6.183832 2.263241 6.542149 7.328026 3.474591 6.350536 1.097198 2.150380 7.388890 7.366720 5.985554 6.367413 3.827453 5.015638 4.844034 7.245071 5.909783 2.502860 2.756467 5.707960 7.051092 7.339572 7.519961 7.383772 8.259054 4.352213 5.451584 6.905166 0.000000 5.941077 4.728763 6.321737 3.999411 5.435316 3.447247 5.356379 3.503584 6.122978 7.737329 2.215691 5.050435 2.144968 1.097112 6.210424 6.839464 4.764141 6.544986 4.320742 6.072424 5.543595 6.420838 5.482546 4.292742 3.953436 5.444187 6.252955 7.132582 8.222942 7.848433 8.450084 2.519964 4.062136 5.300840 2.494718 0.000000 5.375327 4.304986 5.538310 5.149759 5.950425 4.713003 2.840373 6.326429 6.766026 6.828579 5.115932 2.198621 6.368209 5.861379 1.106620 5.353977 4.731795 4.725175 4.394513 6.335604 6.909923 3.180199 2.588092 6.679946 7.220924 7.084600 6.942351 7.579400 7.125086 7.706572 6.902385 5.201601 2.545443 3.108761 7.144539 6.297438 0.000000 5.213370 4.304526 5.727757 5.945835 6.508872 5.206614 2.834004 7.291251 6.532160 6.868725 5.673022 2.200708 7.414024 6.728675 1.106647 4.866369 4.446942 4.998816 5.425082 7.059228 7.369824 2.612468 3.122244 7.802719 8.022391 7.078930 6.494913 7.283410 7.343183 7.723979 6.683906 5.501812 3.109306 2.551719 8.314191 7.167887 1.786014 0.000000 6.075289 4.806426 6.631758 6.135443 7.069548 5.297731 3.533637 7.224150 7.266871 7.971897 5.347534 2.203154 6.984918 6.161188 1.105634 5.991512 4.825565 5.993195 5.587374 7.642641 7.892598 3.813168 3.794363 7.762842 8.047131 7.596538 7.175546 8.174790 8.445322 8.746185 7.974504 5.069407 2.531377 2.527354 7.758076 6.351751 1.786584 1.787569 0.000000 0.5764286 0.5513551 0.3501352 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= 195 195 195 195 195 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 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= 9591 NPrTT= 47358 LenC2= 9083 LenP2D= 30144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.01D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 195 195 195 195 195 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -584.742903528396 -584.867419951836 -0.124516423440 -585.124938381589 -0.257518429753 -585.118828648697 0.006109732891 -585.134279745053 -0.015451096356 -585.134728020448 -0.000448275394 -585.134742623924 -0.000014603477 -585.134745902064 -0.000003278140 -585.134880004460 -0.000134102396 -585.134880772191 -0.000000767731 -585.134880683177 0.000000089015 -585.134880835427 -0.000000152251 -585.134880846349 -0.000000010921 -585.134880846812 -0.000000000464 -585.134880846956 -0.000000000144 -585.134880846962 -0.000000000005 -585.134880847 16 5.823908043178e+02 -3.473105902136e+03 1.247360477679e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 402653184 MDV= 208440018 LenX= 208440018 LenY= 208400373 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.14811017e-01 7.05031507e-02 -1.98104332e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000304714 0.005419305 0.001647586 -0.005473725 0.004843890 0.006401641 -0.003689055 0.002818356 -0.004716542 0.003772475 -0.003980194 -0.007341453 -0.001702970 0.004962567 -0.003296472 -0.015520193 0.007756090 0.005124854 0.002176390 0.001802442 0.000102545 -0.003773279 -0.001225473 -0.003974600 -0.003107498 -0.003588308 -0.000364171 -0.001044718 0.001110529 -0.001343876 0.012491100 -0.009285162 0.005960113 0.002897131 -0.002112628 -0.002132353 0.002087255 -0.014727604 -0.015639642 0.007969235 0.011242976 0.012423552 0.004592835 0.002832271 -0.000091656 0.002650816 -0.003098561 -0.000925610 0.000578172 -0.001226800 -0.006307976 -0.001734289 -0.004368751 0.003846149 -0.003971182 -0.002432466 0.002190731 0.000005054 -0.000357550 -0.002356288 0.001350796 -0.000210588 0.000596028 -0.000903740 0.001391968 0.001555995 0.001703526 0.000792105 -0.001364508 -0.000419553 -0.001660237 0.000389750 -0.001912000 0.000599102 -0.000285938 0.003114233 -0.003886251 0.001080108 0.001905056 0.004164452 0.005268446 -0.006436249 -0.001252764 0.001359577 -0.001371780 -0.002589882 -0.006702326 -0.001569812 -0.004720480 0.003570542 -0.003851743 0.006537406 0.001163352 -0.001411294 0.006340438 0.004784404 -0.001531465 0.001119201 0.000019803 -0.001353758 0.000463454 0.001580974 0.007148823 -0.005421776 0.000890702 0.006145788 -0.003562777 0.001354871 -0.000981915 -0.002339003 -0.006491962 -0.004846267 0.005076928 0.001532334 0.006322516 0.002773776 0.000491312 0.015639642 0.004707980 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -585.141372362959 -585.141405869523 -0.000033506564 -585.141405651239 0.000000218284 -585.141405965438 -0.000000314199 -585.141405998412 -0.000000032974 -585.141406001272 -0.000000002860 -585.141406001691 -0.000000000419 -585.141406001686 0.000000000005 -585.141406001705 -0.000000000019 -585.141406002 9 5.817996666540e+02 -3.448382684026e+03 1.235344690268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 402653184 MDV= 208440018 LenX= 208440018 LenY= 208400373 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -9.900327 -9.896090 -9.895136 -9.893461 -9.893148 -9.891175 -9.890799 -9.889497 -9.885537 -9.884930 -9.884749 -9.882981 -9.877280 -9.876813 -9.873062 -0.771606 -0.732940 -0.711337 -0.681848 -0.670981 -0.652107 -0.624878 -0.598445 -0.573806 -0.541431 -0.533534 -0.518830 -0.505344 -0.461214 -0.442161 -0.431930 -0.402768 -0.399912 -0.396652 -0.384675 -0.377872 -0.364784 -0.360113 -0.347672 -0.341692 -0.334589 -0.332096 -0.328172 -0.322657 -0.315585 -0.308663 -0.302720 -0.291585 -0.287386 -0.282363 -0.273534 -0.270703 -0.266944 -0.250885 -0.246177 -0.242827 -0.169622 -0.049043 0.045666 0.082522 0.085302 0.090399 0.097298 0.111116 0.111422 0.118072 0.122054 0.128794 0.131281 0.138560 0.143179 0.148499 0.152474 0.155321 0.158696 0.165422 0.167903 0.175923 0.180210 0.182535 0.186476 0.191189 0.196982 0.200944 0.202713 0.205825 0.213648 0.216152 0.221677 0.229981 0.236595 0.242548 0.243527 0.245115 0.262174 0.274504 0.279296 0.282750 0.288200 0.297769 0.301873 0.310371 0.317062 0.323690 0.329967 0.332705 0.339607 0.344865 0.358403 0.364676 0.369565 0.375284 0.379978 0.393085 0.404620 0.414601 0.418194 0.429027 0.434161 0.437821 0.447239 0.459748 0.474144 0.479800 0.491838 0.502095 0.511185 0.527113 0.536704 0.545056 0.557805 0.567899 0.591499 0.604902 0.610136 0.636479 0.648047 0.672091 0.696050 0.722345 0.743121 0.753722 0.761982 0.825693 0.855371 0.871885 0.888655 0.909828 0.932736 0.946300 0.961070 0.967276 0.979517 1.003078 1.022008 1.050133 1.054022 1.064801 1.071303 1.080374 1.085318 1.097228 1.100660 1.111258 1.118658 1.136850 1.147473 1.162742 1.177465 1.185256 1.201527 1.234454 1.243883 1.268392 1.278723 1.288271 1.320048 1.342367 1.394269 1.451584 1.479063 1.487505 1.581138 22.388965 22.510460 22.552998 22.562250 22.615463 22.622935 22.642460 22.664833 22.679782 22.690789 22.696697 22.706197 22.710444 22.749407 22.787350 15.957939 15.955187 15.957219 15.958708 15.958476 15.957341 15.956070 15.956577 15.957638 15.956948 15.954701 15.958357 15.956720 15.957670 15.956450 1.330219 1.386812 1.349819 1.407814 1.495287 1.462101 1.406009 1.447064 1.400781 1.455574 1.267113 1.346393 1.318271 1.243213 1.047119 0.984983 0.917763 1.137790 0.982930 1.073660 1.101185 1.122958 1.086816 1.109067 1.116110 1.128787 1.132223 1.085609 1.088816 1.205074 1.221527 1.181380 1.213734 1.184510 1.111496 1.331952 1.247971 1.161083 1.228730 1.380466 1.400007 1.243614 1.357159 1.371558 1.092285 1.018701 1.065005 1.054951 1.086588 1.087914 1.057616 1.078761 1.277167 1.206855 1.126951 1.142896 0.998062 1.084003 1.140461 0.999191 1.183833 1.280543 1.150806 1.278550 1.094212 0.924907 1.141386 1.208530 0.991267 1.344296 1.304765 1.216605 1.340776 1.344208 1.202723 1.356339 1.557209 1.463661 1.349567 1.371537 1.283362 1.301420 1.523151 1.579839 1.417924 1.398229 1.425435 1.628812 1.405687 1.393510 1.371451 1.544171 1.505350 1.752563 1.739412 1.800889 1.769030 1.662108 1.735845 1.811959 1.632827 2.058733 2.412544 1.953863 2.016182 2.045130 2.108522 2.050694 2.394334 2.291893 2.123608 2.169718 2.000569 2.124450 2.311500 2.099792 2.151418 2.273858 1.999199 2.040227 1.930407 1.971206 2.269141 2.265737 2.355845 2.001889 1.983843 2.172511 2.162207 2.332890 3.017334 2.956439 3.000520 2.998110 2.950241 2.941700 2.967379 3.035458 3.038034 2.953192 2.768940 3.013484 2.824657 2.827225 2.776285 2.715304 2.736709 2.717032 2.733903 2.771939 2.630990 2.696241 2.686857 2.762782 2.655032 2.630212 2.684456 2.640531 2.649866 2.777772 2.658466 2.707904 2.857394 2.856290 2.973105 2.979247 2.917628 3.124044 57.411397 57.412041 57.404972 57.410857 57.411944 57.403791 57.396731 57.402814 57.383490 57.391933 57.385595 57.392174 57.381530 57.395076 57.392241 5.817996666539D+02 PT2342.200S Mon Oct 9 14:45:21 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.083022 -0.257190 -0.037991 -0.221183 -0.496166 0.522508 -0.440738 -0.487829 -0.797484 -0.792015 -0.541559 -0.359995 -0.239686 -0.221511 -0.717198 0.193827 0.206996 0.214318 0.231271 0.209021 0.212068 0.197455 0.200225 0.213592 0.218172 0.235044 0.217379 0.223753 0.218404 0.217850 0.219944 0.242174 0.230855 0.188998 0.217948 0.219181 0.212690 0.210932 0.218961 0.00000 -9.89118 -9.89080 -9.88950 -9.88554 -9.88493 -9.88475 -9.88298 -9.87728 -9.87681 -9.87306 -0.77161 -0.73294 -0.71134 -0.68185 -0.67098 -0.65211 -0.62488 -0.59845 -0.57381 -0.54143 -0.53353 -0.51883 -0.50534 -0.46121 -0.44216 -0.43193 -0.40277 -0.39991 -0.39665 -0.38467 -0.37787 -0.36478 -0.36011 -0.34767 -0.34169 -0.33459 -0.33210 -0.32817 -0.32266 -0.31559 -0.30866 -0.30272 -0.29159 -0.28739 -0.28236 -0.27353 -0.27070 -0.26694 -0.25089 -0.24618 -0.24283 -0.16962 -0.04904 0.04567 0.08252 0.08530 0.09040 0.09730 0.11112 0.11142 0.11807 0.12205 0.12879 0.13128 0.13856 0.14318 0.14850 0.15247 0.15532 0.15870 0.16542 0.16790 0.17592 0.18021 0.18254 0.18648 0.19119 0.19698 0.20094 0.20271 0.20582 0.21365 0.21615 0.22168 0.22998 0.23660 0.24255 0.24353 0.24512 0.26217 0.27450 0.27930 0.28275 0.28820 0.29777 0.30187 0.31037 0.31706 0.32369 0.32997 0.33270 0.33961 0.34486 0.35840 0.36468 0.36957 0.37528 0.37998 0.39309 0.40462 0.41460 0.41819 0.42903 0.43416 0.43782 0.44724 0.45975 0.47414 0.47980 0.49184 0.50209 0.51119 0.52711 0.53670 0.54506 0.55781 0.56790 0.59150 0.60490 0.61014 0.63648 0.64805 0.67209 0.69605 0.72234 0.74312 0.75372 0.76198 0.82569 0.85537 0.87188 0.88865 0.90983 0.93274 0.94630 0.96107 0.96728 0.97952 1.00308 1.02201 1.05013 1.05402 1.06480 1.07130 1.08037 1.08532 1.09723 1.10066 1.11126 1.11866 1.13685 1.14747 1.16274 1.17747 1.18526 1.20153 1.23445 1.24388 1.26839 1.27872 1.28827 1.32005 1.34237 1.39427 1.45158 1.47906 1.48751 1.58114 22.38897 22.51046 22.55300 22.56225 22.61546 22.62294 22.64246 22.66483 22.67978 22.69079 22.69670 22.70620 22.71044 22.74941 22.78735 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 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0.26159 0.51276 0.25888 0.51556 0.28080 0.51392 0.28838 0.51352 0.29537 0.51562 0.28351 0.51385 0.27585 0.50774 0.28276 0.51188 0.25560 0.51107 0.27684 0.51274 0.26628 0.51112 0.27493 0.51184 0.27259 0.51098 0.27331 0.51671 0.25430 0.51401 0.25522 0.51411 0.29691 0.51566 0.26820 0.51650 0.26830 0.51090 0.27920 0.51105 0.28165 0.51130 0.27258 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 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.090354 -0.237648 -0.044319 -0.225381 -0.467337 0.496794 -0.429262 -0.478337 -0.781829 -0.773868 -0.518551 -0.372135 -0.244218 -0.209078 -0.699871 0.191546 0.199128 0.219001 0.228360 0.203640 0.197702 0.191106 0.200871 0.210300 0.209498 0.232518 0.212088 0.220979 0.213951 0.215578 0.215708 0.229000 0.230772 0.188983 0.216138 0.215199 0.209899 0.207299 0.216126 0.00000 -2.23559540e-01 1.34068902e-01 -1.83145371e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5682 0.3408 -0.4655 0.8098 -94.5008 -93.4520 -93.6981 -0.4777 1.1374 3.1920 -0.6172 0.4316 0.1855 -0.4777 1.1374 3.1920 22.5697 -18.5980 2.8186 3.8511 -6.7733 9.0780 4.9982 -2.5176 -1.7318 3.1399 -2216.4610 -2162.1470 -629.5044 -63.9772 12.3625 -65.7882 29.9152 3.4983 13.2962 -711.4425 -479.2657 -472.5409 0.2732 -13.9768 -9.2275 0 -585.141406 2.441E-9 2.492E-5 -0.4588367,0.3209189,0.1379178,-0.3551294,0.8456187,2.3731559 C01 [X(C15H24)] -0.2235595 0.1340689 -0.1831454 @ 0.000008183 0.000022176 -0.000037234 -0.000028056 0.000063722 -0.000011386 -0.000016887 -0.000006546 -0.000004497 0.000069108 -0.000049151 -0.000052501 0.000016554 -0.000028840 0.000010583 -0.000019863 0.000024064 0.000074201 -0.000018466 -0.000050342 0.000000827 -0.000065440 0.000002779 0.000017779 -0.000005601 -0.000039598 0.000012934 0.000035060 0.000016246 0.000039536 0.000039016 -0.000088028 -0.000072420 0.000022033 -0.000022774 0.000001219 -0.000011276 0.000043836 -0.000047546 -0.000014422 0.000049322 0.000046019 -0.000006348 0.000015065 -0.000005321 0.000019787 -0.000000208 -0.000008552 0.000009177 -0.000002441 0.000011504 0.000006465 0.000015719 -0.000003137 -0.000020303 0.000002465 0.000015114 0.000006673 -0.000002212 -0.000013641 -0.000005960 -0.000003432 0.000005969 -0.000017760 0.000000786 0.000024426 -0.000005390 -0.000012242 -0.000014701 -0.000001048 0.000008368 -0.000009899 0.000014634 0.000011166 -0.000002322 0.000029680 0.000003427 -0.000012436 -0.000002379 0.000020645 0.000012276 0.000009634 -0.000002666 0.000012529 0.000005386 -0.000016086 -0.000017234 -0.000009759 -0.000007322 -0.000010012 0.000002408 0.000001809 -0.000000969 -0.000008503 0.000038067 0.000014815 -0.000000702 0.000014622 -0.000002144 -0.000009037 0.000008441 0.000014422 0.000006565 -0.000008475 0.000024573 0.000003100 -0.000002679 -0.000005365 -0.000011272 -0.000003592 -0.000014789 -0.000019612 -0.000004053 0.000003993 -0.000005379 -0.000012038 0.000003388 180.16049999999996 AuxInfo=1/0/N:15,10,9,12,13,14,7,8,11,5,3,1,4,2,6/CRV:5.3,6.3,9.3,15.3/rA:39CCCCCC3CCCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s3s4;s2s4;s2;s4;s1;s3;s6;s7;s8;s11s13;s12;s1;s2;s3;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000186376 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H24)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.16049999999996 0 1 AuxInfo=1/0/N:15,10,9,12,13,14,7,8,11,5,3,1,4,2,6/CRV:5.3,6.3,9.3,15.3/rA:39CCCCCC3CCCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s3s4;s2s4;s2;s4;s1;s3;s6;s7;s8;s11s13;s12;s1;s2;s3;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24113.inp" -scrdir="/scratch/" chk=000186376-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 000186376 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000479 0.000111 0.089835 0.027675 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.266586e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1046.0969340685 198 456 198 57 57 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 0 180.16049999999996 AuxInfo=1/0/N:15,10,9,12,13,14,7,8,11,5,3,1,4,2,6/CRV:5.3,6.3,9.3,15.3/rA:39CCCCCC3CCCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s3s4;s2s4;s2;s4;s1;s3;s6;s7;s8;s11s13;s12;s1;s2;s3;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.563954 0.000000 1.561457 2.559458 0.000000 3.034236 2.619808 2.605066 0.000000 2.556486 3.004922 1.546277 1.555704 0.000000 2.557390 1.525695 2.973399 1.534543 2.571474 0.000000 2.588030 1.568727 3.156647 3.323025 3.807027 2.551835 0.000000 4.382702 3.961817 3.940357 1.556003 2.537122 2.568922 4.768622 0.000000 1.547628 2.560444 2.605031 3.720255 3.147641 3.162526 3.934473 4.687961 0.000000 2.592381 3.955661 1.545056 3.961128 2.548625 4.446868 4.522309 5.076868 3.126174 0.000000 3.759163 2.533949 4.333329 2.514463 3.780252 1.371207 3.406948 2.871373 4.066812 5.776285 0.000000 3.957391 2.610373 4.653200 4.232444 5.085461 3.225910 1.544559 5.443743 5.093456 6.057508 3.497343 0.000000 5.253883 4.433570 5.134812 2.578923 3.900635 2.909840 5.156986 1.517574 5.510003 6.412888 2.467359 5.410421 0.000000 4.998659 3.894798 5.269068 2.915970 4.339533 2.487789 4.622774 2.493789 5.235833 6.668753 1.470995 4.601230 1.366405 0.000000 5.137118 3.984425 5.609070 5.346499 6.140100 4.601697 2.569675 6.567979 6.425398 6.911783 4.907012 1.544389 6.540401 5.833562 0.000000 1.111645 2.170954 2.168623 4.025665 3.495831 3.485931 2.681429 5.445357 2.160155 2.802426 4.628465 4.036440 6.286214 5.948949 5.026440 0.000000 2.177786 1.111234 3.506354 3.524675 3.966776 2.149036 2.163612 4.674101 2.669003 4.758578 2.637608 2.695686 4.906027 4.106622 4.167085 2.545315 0.000000 2.161566 2.735582 1.110695 2.848375 2.162456 3.254146 2.729057 4.303522 3.525263 2.151239 4.607528 4.225680 5.411610 5.525805 4.926089 2.439689 3.768339 0.000000 3.544176 2.978003 2.936806 1.116306 2.169035 2.137954 3.122089 2.183117 4.543150 4.310198 3.029316 3.936714 2.980415 3.330794 4.786549 4.358348 3.967538 2.742402 0.000000 3.517455 3.991617 2.184172 2.185197 1.108777 3.504848 4.540463 2.826442 4.159746 2.762703 4.649608 5.813341 4.294879 4.985330 6.693225 4.328179 5.009729 2.493232 2.420840 0.000000 2.844725 3.467704 2.175596 2.178475 1.109512 2.954985 4.577126 2.654147 2.844826 2.772618 3.979992 5.811645 4.006482 4.472861 7.001450 3.847160 4.231572 3.078614 3.071181 1.774775 0.000000 2.656897 2.186031 3.305263 4.183520 4.332341 3.480818 1.110491 5.694122 4.036137 4.403657 4.403199 2.174897 6.203752 5.684933 2.802161 2.278483 2.591524 2.808474 4.008135 5.029559 5.074642 0.000000 2.974390 2.214810 2.963280 2.975762 3.453666 2.730946 1.108388 4.429448 4.430503 4.332208 3.708003 2.171714 4.951626 4.676003 2.771998 3.185581 3.086290 2.259077 2.454548 3.956860 4.405889 1.775707 0.000000 5.088634 4.792123 4.337224 2.190200 2.861280 3.499082 5.403655 1.106965 5.504416 5.319898 3.890442 6.124577 2.175525 3.376154 7.082460 6.105681 5.615198 4.574169 2.421733 2.704419 3.087876 6.294685 4.862681 0.000000 4.422081 4.269093 4.052533 2.178430 2.622513 2.984062 5.344581 1.115072 4.365304 4.975566 3.275718 6.126463 2.141899 2.995415 7.366470 5.527354 4.872380 4.667768 3.074756 2.992329 2.256845 6.181395 5.139343 1.772150 0.000000 2.210817 2.825981 2.924395 3.299670 2.883734 2.857380 4.342907 3.949010 1.105099 3.567199 3.588501 5.393762 4.731692 4.554110 6.809537 3.099162 2.976827 3.914898 4.292869 3.905858 2.311320 4.691467 4.735790 4.816045 3.463861 0.000000 2.190097 2.797964 3.553681 4.473882 4.149749 3.577645 4.135045 5.416071 1.106326 4.109327 4.224462 5.062801 6.009741 5.500876 6.432709 2.477954 2.446752 4.337889 5.268179 5.200758 3.874394 4.159815 4.857152 6.329750 5.113237 1.778969 0.000000 2.211091 3.536068 2.861754 4.453300 3.533694 4.151327 4.768180 5.367790 1.104700 2.789867 5.119634 6.035977 6.348578 6.214134 7.279860 2.532522 3.709195 3.845530 5.256632 4.380908 3.101908 4.706062 5.171270 6.065289 4.931283 1.789870 1.783490 0.000000 3.547283 4.746411 2.196193 4.275765 2.825119 5.060550 5.129017 5.271915 4.171201 1.106419 6.398046 6.653533 6.697009 7.133422 7.367079 3.773201 5.655436 2.462459 4.453337 2.583049 3.166420 5.052852 4.714772 5.283424 5.238612 4.478142 5.187152 3.841018 0.000000 2.931643 4.366124 2.206858 4.268657 2.797747 4.719409 5.226705 5.153418 2.884918 1.105828 5.950282 6.719544 6.500910 6.789485 7.721661 3.282401 5.035765 3.090352 4.845017 3.087048 2.562975 5.175498 5.152703 5.450473 4.810833 3.178414 3.894296 2.283118 1.782558 0.000000 2.807180 4.241261 2.202916 4.796119 3.518686 5.048761 4.629139 6.036744 3.393293 1.106610 6.376249 6.156928 7.297158 7.413748 6.902032 2.564348 4.922367 2.533843 5.065176 3.795384 3.780412 4.242520 4.561448 6.335031 5.973041 4.105038 4.185710 2.943660 1.787806 1.788011 0.000000 4.079146 2.742546 4.963841 3.518561 4.660412 2.137663 3.546022 3.958452 4.282718 6.382651 1.098410 3.316436 3.435096 2.213938 4.772965 4.785572 2.397098 5.224491 3.979073 5.603440 4.818728 4.441743 4.113465 4.987257 4.270705 3.939456 4.152513 5.380667 7.113312 6.546238 6.845636 0.000000 4.340643 2.834448 4.931679 3.885389 5.023588 2.892283 2.178185 4.857876 5.348116 6.433711 2.823936 1.107029 4.582369 3.712032 2.181970 4.671610 2.950339 4.592555 3.588279 5.729625 5.708021 3.089779 2.539837 5.549719 5.612267 5.423598 5.369848 6.363300 6.982157 7.020395 6.705276 2.704274 0.000000 4.146950 2.838650 5.150856 4.890810 5.677174 3.640009 2.176963 6.057362 5.056242 6.485490 3.732788 1.109732 5.943217 4.960538 2.182111 4.115705 2.472566 4.881365 4.793999 6.523830 6.259850 2.514393 3.086782 6.856493 6.608990 5.420382 4.784865 6.016323 7.213109 7.048058 6.491517 3.236172 1.775400 0.000000 6.327128 5.526037 6.114038 3.551108 4.786782 4.004334 6.183832 2.263242 6.542149 7.328027 3.474591 6.350537 1.097198 2.150380 7.388891 7.366720 5.985554 6.367414 3.827454 5.015638 4.844034 7.245071 5.909784 2.502861 2.756468 5.707960 7.051092 7.339572 7.519962 7.383772 8.259054 4.352213 5.451584 6.905166 0.000000 5.941077 4.728762 6.321737 3.999411 5.435316 3.447247 5.356379 3.503584 6.122978 7.737330 2.215691 5.050435 2.144968 1.097112 6.210424 6.839465 4.764141 6.544986 4.320742 6.072424 5.543595 6.420838 5.482546 4.292742 3.953437 5.444188 6.252956 7.132582 8.222943 7.848433 8.450084 2.519964 4.062136 5.300840 2.494717 0.000000 5.375326 4.304986 5.538309 5.149759 5.950424 4.713003 2.840373 6.326429 6.766026 6.828579 5.115931 2.198621 6.368208 5.861378 1.106620 5.353977 4.731795 4.725175 4.394512 6.335604 6.909923 3.180198 2.588092 6.679946 7.220923 7.084600 6.942352 7.579400 7.125087 7.706572 6.902385 5.201601 2.545443 3.108761 7.144539 6.297438 0.000000 5.213370 4.304525 5.727756 5.945834 6.508871 5.206614 2.834003 7.291251 6.532160 6.868724 5.673021 2.200708 7.414023 6.728674 1.106646 4.866369 4.446941 4.998815 5.425081 7.059228 7.369823 2.612467 3.122243 7.802719 8.022390 7.078930 6.494913 7.283410 7.343182 7.723978 6.683906 5.501812 3.109306 2.551719 8.314190 7.167887 1.786014 0.000000 6.075289 4.806426 6.631757 6.135442 7.069548 5.297731 3.533637 7.224150 7.266871 7.971897 5.347534 2.203154 6.984918 6.161188 1.105634 5.991512 4.825565 5.993195 5.587374 7.642641 7.892598 3.813168 3.794362 7.762842 8.047131 7.596539 7.175547 8.174790 8.445323 8.746185 7.974504 5.069407 2.531377 2.527354 7.758076 6.351751 1.786584 1.787569 0.000000 C15H24 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 0 180.16049999999996 AuxInfo=1/0/N:15,10,9,12,13,14,7,8,11,5,3,1,4,2,6/CRV:5.3,6.3,9.3,15.3/rA:39CCCCCC3CCCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s3s4;s2s4;s2;s4;s1;s3;s6;s7;s8;s11s13;s12;s1;s2;s3;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5764286 0.5513551 0.3501352 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= 9591 NPrTT= 47358 LenC2= 9083 LenP2D= 30144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.01D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 196 196 196 196 196 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -584.772910809498 -584.890937042165 -0.118026232667 -585.133827010375 -0.242889968210 -585.125479677508 0.008347332867 -585.140660437654 -0.015180760145 -585.141176537110 -0.000516099457 -585.141190703203 -0.000014166093 -585.141194033809 -0.000003330605 -585.141299963080 -0.000105929272 -585.141300455309 -0.000000492229 -585.141300367111 0.000000088198 -585.141300499912 -0.000000132800 -585.141300510999 -0.000000011087 -585.141300511153 -0.000000000154 -585.141300511293 -0.000000000139 -585.141300511303 -0.000000000010 -585.141300511 16 5.818001267768e+02 -3.448383173606e+03 1.235344812249e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153703. IVT= 138952 IEndB= 138952 NGot= 402653184 MDV= 208439682 LenX= 208439682 LenY= 208400037 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= 19701 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025987. 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= 19701 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= 8.04D-15 1.00D-09 XBig12= 2.85D+02 1.27D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.04D-15 1.00D-09 XBig12= 8.04D+01 2.86D+00. 117 vectors produced by pass 2 Test12= 8.04D-15 1.00D-09 XBig12= 1.77D-01 3.17D-02. 116 vectors produced by pass 3 Test12= 8.04D-15 1.00D-09 XBig12= 4.50D-05 6.18D-04. 47 vectors produced by pass 4 Test12= 8.04D-15 1.00D-09 XBig12= 2.91D-09 3.61D-06. 3 vectors produced by pass 5 Test12= 8.04D-15 1.00D-09 XBig12= 7.91D-14 2.06D-08. 1 vectors produced by pass 6 Test12= 8.04D-15 1.00D-09 XBig12= 1.49D-16 1.03D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 518 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.229 -7.018 177.382 -11.070 -3.299 132.394 247.763 -9.740 305.165 -32.510 -10.530 239.533 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2736.400S Mon Oct 9 14:56:54 2017 -9.90033 -9.89608 -9.89512 -9.89346 -9.89313 -9.89118 -9.89080 -9.88949 -9.88553 -9.88494 -9.88475 -9.88298 -9.87728 -9.87681 -9.87306 -0.77160 -0.73293 -0.71134 -0.68185 -0.67098 -0.65211 -0.62488 -0.59845 -0.57380 -0.54143 -0.53353 -0.51883 -0.50534 -0.46121 -0.44216 -0.43192 -0.40277 -0.39991 -0.39665 -0.38467 -0.37787 -0.36478 -0.36011 -0.34767 -0.34169 -0.33459 -0.33210 -0.32817 -0.32266 -0.31559 -0.30866 -0.30272 -0.29158 -0.28739 -0.28237 -0.27354 -0.27070 -0.26694 -0.25088 -0.24618 -0.24283 -0.16962 -0.04904 0.04567 0.08253 0.08530 0.09039 0.09730 0.11112 0.11143 0.11808 0.12206 0.12879 0.13128 0.13856 0.14318 0.14850 0.15247 0.15532 0.15870 0.16543 0.16790 0.17592 0.18021 0.18253 0.18647 0.19118 0.19698 0.20094 0.20272 0.20583 0.21367 0.21615 0.22168 0.22998 0.23660 0.24256 0.24353 0.24512 0.26217 0.27451 0.27930 0.28275 0.28820 0.29778 0.30188 0.31038 0.31706 0.32370 0.32997 0.33269 0.33961 0.34486 0.35840 0.36467 0.36959 0.37528 0.37998 0.39310 0.40463 0.41461 0.41820 0.42903 0.43416 0.43783 0.44724 0.45976 0.47414 0.47981 0.49186 0.50209 0.51120 0.52712 0.53671 0.54511 0.55782 0.56791 0.59149 0.60490 0.61012 0.63647 0.64807 0.67210 0.69607 0.72235 0.74316 0.75373 0.76197 0.82569 0.85538 0.87188 0.88866 0.90983 0.93274 0.94629 0.96107 0.96729 0.97953 1.00309 1.02200 1.05014 1.05403 1.06482 1.07132 1.08037 1.08532 1.09723 1.10066 1.11127 1.11866 1.13685 1.14748 1.16274 1.17747 1.18526 1.20153 1.23446 1.24388 1.26839 1.27872 1.28827 1.32005 1.34239 1.39428 1.45159 1.47906 1.48754 1.58113 22.38897 22.51047 22.55300 22.56225 22.61547 22.62294 22.64246 22.66483 22.67979 22.69080 22.69670 22.70620 22.71044 22.74941 22.78735 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 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.090032 -0.237190 -0.044442 -0.225475 -0.467423 0.496838 -0.429472 -0.478483 -0.781898 -0.773951 -0.518460 -0.372143 -0.244245 -0.209060 -0.699858 0.191429 0.199019 0.219013 0.228393 0.203692 0.197703 0.191100 0.200870 0.210310 0.209522 0.232481 0.212063 0.220983 0.213969 0.215609 0.215754 0.228968 0.230778 0.188956 0.216160 0.215208 0.209891 0.207292 0.216128 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 C C C C C C C C C C C C C C C 0.101397 -0.038171 0.174571 0.002918 -0.066028 0.496838 -0.037502 -0.058650 -0.116370 -0.128618 -0.289492 0.047591 -0.028086 0.006148 -0.066547 0.00000 1.06530418e-01 -2.38066140e-01 -1.82965702e-01 1.61228778e+02 -7.01787341e+00 1.77382092e+02 -1.10700520e+01 -3.29928204e+00 1.32393562e+02 -16.6916 -10.9866 -0.0004 -0.0003 0.0004 9.2127 39.2752 54.7680 67.1064 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 38.7229 54.6195 67.0111 78.5979 112.7783 148.4025 162.3463 192.7363 217.9018 229.2414 234.8518 248.8078 258.4962 288.2349 320.3218 339.3000 372.0208 390.7344 459.0849 469.6479 504.7674 530.9178 562.2782 612.8822 655.0953 703.3726 706.0147 737.4050 762.4886 792.3948 858.9882 881.4205 890.1875 899.0922 909.2883 925.6937 954.9002 964.2762 977.1933 989.0838 999.3710 1014.4507 1030.3829 1052.1211 1055.7209 1068.6712 1075.6787 1090.7792 1098.0013 1108.5878 1119.3913 1157.9012 1169.5424 1185.6517 1203.7732 1210.9100 1219.5418 1243.3490 1253.5987 1258.1340 1283.2059 1291.5121 1299.3005 1304.3585 1322.1488 1327.2430 1334.8608 1343.6114 1351.1738 1354.0960 1368.7904 1383.5987 1387.7766 1389.1144 1392.5951 1450.5475 1462.0499 1463.3707 1471.3199 1474.4029 1476.4321 1477.3944 1484.2832 1486.3296 1489.9330 1605.1832 1649.1256 2891.4122 2914.4080 2947.7032 2952.7322 2957.5169 2962.6414 2965.2021 2968.4052 2969.6108 2970.4290 2978.2407 3008.2846 3014.3362 3021.1908 3033.3815 3061.6955 3062.5853 3067.2465 3067.5050 3070.1123 3078.6680 3098.9478 3114.2461 3143.1664 2.2142 1.9754 3.3338 2.7890 2.9684 1.7793 2.7830 1.2420 1.4629 1.1299 2.0223 2.7191 2.2681 2.1770 2.8715 2.6888 3.6903 3.3026 2.5751 3.5000 2.9388 2.8377 2.9274 2.7981 3.0995 1.9647 1.7218 1.2048 2.4189 2.0972 1.3264 1.8693 1.7215 1.7215 1.6140 2.2579 1.7133 1.4304 1.6047 2.4334 2.0529 1.8278 1.9444 1.9638 2.2120 1.9514 2.1556 1.8836 2.0847 1.8569 2.3064 1.1600 1.6935 2.4490 1.4025 1.4109 1.3898 1.3596 1.2079 1.3409 1.1305 1.3144 1.2611 1.2744 1.4144 1.6031 1.5506 1.4729 1.5476 1.4810 1.6019 1.2335 1.2150 1.5387 1.3700 1.0887 1.0771 1.0773 1.0509 1.0558 1.0479 1.0447 1.0629 1.0801 1.0514 8.5922 6.0207 1.0791 1.0696 1.0810 1.0740 1.0712 1.0683 1.0677 1.0632 1.0382 1.0368 1.0385 1.0952 1.0943 1.0968 1.1019 1.0990 1.0990 1.0994 1.1001 1.0991 1.0989 1.0871 1.0878 1.1008 0.0020 0.0035 0.0088 0.0102 0.0222 0.0231 0.0432 0.0272 0.0409 0.0350 0.0657 0.0992 0.0893 0.1066 0.1736 0.1824 0.3009 0.2971 0.3198 0.4548 0.4412 0.4713 0.5453 0.6193 0.7837 0.5727 0.5057 0.3860 0.8286 0.7758 0.5766 0.8557 0.8037 0.8199 0.7862 1.1399 0.9204 0.7836 0.9028 1.4026 1.2080 1.1082 1.2163 1.2808 1.4526 1.3130 1.4696 1.3204 1.4808 1.3446 1.7027 0.9163 1.3648 2.0284 1.1974 1.2189 1.2179 1.2384 1.1184 1.2506 1.0967 1.2917 1.2543 1.2775 1.4567 1.6638 1.6279 1.5666 1.6647 1.6000 1.7683 1.3913 1.3786 1.7494 1.5654 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