Gaussian 09 GINC-KIMIK2031 CBGUSER 000166356 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.13849999999996 0 1 AuxInfo=1/0/N:14,13,12,9,7,8,2,4,11,3,6,5,10,1/CRV:9.3,12.3,13.3,14.1/rA:36O1CCCC3CCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s7;s7;s1s5s6;s5s8;s9;s12;s13;s2;s2;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5724.inp" -scrdir="/scratch/" chk=000166356.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000166356 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 11 12 12 12 13 13 13 14 14 14 10 3 4 15 16 5 17 18 6 19 20 10 11 10 21 22 8 9 23 24 11 25 26 12 27 28 29 13 30 31 14 32 33 34 35 36 1.2291 1.5267 1.5254 1.0973 1.0961 1.4984 1.0938 1.0975 1.5232 1.0972 1.0958 1.4924 1.3391 1.5143 1.0956 1.0958 1.5307 1.5317 1.0974 1.098 1.501 1.0954 1.0975 1.5303 1.0972 1.0973 1.0877 1.5292 1.0965 1.0968 1.5206 1.0962 1.0963 1.0946 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 15 2 2 2 5 5 17 2 2 2 6 6 19 3 3 10 4 4 4 10 10 21 8 8 8 9 9 23 7 7 7 11 11 25 7 7 7 12 12 27 1 1 5 5 5 8 9 9 9 13 13 30 12 12 12 14 14 32 13 13 13 34 34 35 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 4 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 10 11 11 10 21 22 21 22 22 9 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 5 6 6 8 29 29 13 30 31 30 31 31 14 32 33 32 33 33 34 35 36 35 36 36 110.7568 110.0669 109.4942 109.818 109.5538 107.0759 111.8161 107.4514 109.2887 112.9624 108.485 106.6688 111.5752 109.2776 109.7767 109.5365 109.5411 107.0242 117.6834 124.1268 118.1783 112.6456 109.0988 110.6316 108.5744 107.7864 107.9756 113.3702 109.9177 109.2224 108.8407 108.7713 106.4818 111.1703 110.6832 109.4889 111.9761 107.9501 105.3479 113.4438 109.1273 108.8069 109.3796 109.0998 106.7662 121.651 121.3775 116.8435 123.9898 120.2841 115.7228 111.1814 109.5748 109.4334 109.8651 109.5271 107.1709 111.5241 109.8297 109.9087 109.2337 109.0185 107.2225 110.9781 110.9982 110.2599 108.3148 108.0945 108.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 15 15 15 16 16 16 3 3 3 15 15 15 16 16 16 2 2 17 17 18 18 2 2 2 19 19 19 20 20 20 3 3 11 11 3 3 10 10 4 4 21 21 22 22 9 9 9 23 23 23 24 24 24 8 8 8 23 23 23 24 24 24 7 7 25 25 26 26 7 7 7 27 27 27 28 28 28 9 9 9 30 30 30 31 31 31 12 12 12 32 32 32 33 33 33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 10 11 10 11 10 11 10 21 22 10 21 22 10 21 22 1 6 1 6 8 29 8 29 1 5 1 5 1 5 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 5 29 5 29 5 29 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 34 35 36 34 35 36 34 35 36 -53.9375 -178.4328 66.1896 67.6935 -56.8018 -172.1794 -174.8585 60.6462 -54.7314 59.6082 -61.6749 -178.7634 -62.169 176.548 59.4594 -179.5061 59.2109 -57.8776 42.0886 -136.6562 163.4502 -15.2946 -78.5079 102.7473 -51.0725 -171.7168 69.6411 70.06 -50.5843 -169.2265 -172.8372 66.5185 -52.1236 149.1263 -34.9329 -32.0524 143.8884 -1.2613 178.0469 179.9997 -0.6922 -145.5226 38.5248 -24.5781 159.4692 92.1474 -83.8053 177.1274 -57.7617 57.9421 -60.8158 64.2951 179.9988 55.6664 -179.2227 -63.519 -176.9891 60.7882 -55.3575 60.3561 -61.8666 -178.0123 -55.2755 -177.4982 66.3561 91.077 -88.2598 -33.306 147.3571 -148.8213 31.8419 177.0703 -61.2902 55.9496 -60.8472 60.7923 178.0321 55.6025 177.242 -65.5181 -178.4546 60.303 -57.4301 60.0753 -61.1671 -178.9001 -57.389 -178.6313 63.6356 -60.1586 60.3491 -179.9008 61.43 -178.0624 -58.3122 178.2991 -61.1933 58.5569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 216 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7282 LenP2D= 23661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.33D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00117 0.00240 0.00322 0.00357 0.00387 0.00494 0.00517 0.00723 0.01284 0.01647 0.02186 0.02872 0.02999 0.03447 0.03476 0.03506 0.03546 0.03849 0.04127 0.04238 0.04461 0.04806 0.04809 0.04838 0.04891 0.04973 0.05306 0.05507 0.05546 0.05617 0.05821 0.06089 0.07467 0.07977 0.08019 0.08317 0.08430 0.08439 0.08465 0.09214 0.09629 0.09747 0.09861 0.11792 0.12195 0.12269 0.12275 0.12290 0.12317 0.12920 0.15401 0.15983 0.16007 0.16115 0.18026 0.18188 0.21028 0.21774 0.21850 0.22151 0.22639 0.23048 0.24144 0.25218 0.28293 0.28584 0.28976 0.29288 0.29349 0.29558 0.29722 0.30428 0.30723 0.31396 0.32493 0.33330 0.33845 0.33872 0.33958 0.33973 0.33989 0.33995 0.34007 0.34036 0.34056 0.34070 0.34087 0.34104 0.34114 0.34141 0.34173 0.34205 0.34252 0.34277 0.34297 0.34383 0.35039 0.36662 0.38249 0.60112 0.86653 RFO step: Lambda=-1.28012213D-08. 1 2 0.00093519 0.00000060 0.00000053 0.00000037 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 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 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 2.39918 2.92283 2.91505 2.09530 2.09119 2.88733 2.08999 2.09960 2.91781 2.09489 2.09071 2.85177 2.59031 2.89664 2.08754 2.10034 2.93807 2.91954 2.09465 2.09587 2.84682 2.09040 2.10204 2.92036 2.09804 2.09840 2.08160 2.92160 2.09791 2.09774 2.91787 2.09629 2.09618 2.09092 2.09084 2.08926 1.92672 1.92082 1.90923 1.90809 1.93002 1.86812 1.98511 1.91911 1.88514 1.92276 1.89535 1.85098 1.92293 1.90861 1.93326 1.91981 1.91293 1.86552 2.08453 2.16102 2.03745 2.00429 1.96364 1.90087 1.88197 1.85030 1.85363 1.96671 1.90539 1.90566 1.91471 1.91110 1.85702 1.96421 1.91385 1.88132 1.95323 1.89187 1.85452 1.97525 1.90936 1.90626 1.90671 1.90769 1.85468 2.12737 2.08237 2.07261 2.23571 2.02272 2.02475 1.97629 1.90873 1.90858 1.90612 1.90595 1.85418 1.97167 1.90521 1.90497 1.91185 1.91177 1.85470 1.93716 1.93704 1.94647 1.87789 1.88125 1.88125 -0.90032 -3.06592 1.20484 1.20748 -0.95813 -2.97055 -3.02790 1.08967 -0.92275 1.09206 -1.02002 -3.07160 -1.02333 -3.13541 1.09620 -3.07586 1.09525 -0.95633 0.48396 -2.67947 2.64759 -0.51584 -1.61545 1.50430 -0.86030 -3.02187 1.21106 1.24505 -0.91651 -2.96677 -2.99190 1.12972 -0.92053 2.93030 -0.25549 -0.19098 2.90642 0.01982 -3.12311 3.14011 -0.00281 -2.73942 0.44521 -0.53511 2.64952 1.44427 -1.65429 3.06265 -1.03433 0.97742 -1.08852 1.09769 3.10944 0.93505 3.12126 -1.15018 3.12937 0.99894 -1.02438 1.00262 -1.12781 3.13205 -1.02930 3.12346 1.10014 2.21157 -0.92869 0.04700 -3.09326 -1.99252 1.15040 3.13302 -1.02024 1.00343 -1.01826 1.11166 3.13533 1.00438 3.13431 -1.12521 3.13608 1.00451 -1.01580 1.00469 -1.12688 3.13600 -1.01605 3.13557 1.11526 -1.04678 1.04062 3.13847 1.08106 -3.11472 -1.01688 3.10891 -1.08687 1.01098 0.00003 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00007 0.00006 0.00008 0.00006 0.00003 0.00006 0.00004 0.00027 0.00053 0.00026 0.00052 0.00034 0.00061 0.00050 0.00051 0.00054 0.00046 0.00047 0.00050 0.00048 0.00049 0.00051 0.00033 0.00029 0.00009 0.00005 -0.00002 0.00002 0.00023 0.00027 -0.00069 -0.00065 -0.00072 -0.00068 -0.00081 -0.00077 0.00016 0.00022 0.00020 0.00009 0.00015 0.00013 0.00008 0.00014 0.00012 -0.00072 -0.00069 -0.00068 -0.00064 -0.00061 -0.00061 -0.00066 -0.00063 -0.00063 0.00028 0.00023 0.00027 0.00023 0.00026 0.00022 0.00023 0.00019 0.00018 0.00019 0.00015 0.00014 0.00017 0.00014 0.00013 -0.00001 0.00003 0.00005 0.00003 0.00008 0.00009 0.00005 0.00010 0.00011 0.00012 0.00011 0.00013 0.00007 0.00006 0.00008 0.00007 0.00006 0.00008 0.00007 0.00001 -0.00003 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00002 -0.00010 0.00002 0.00002 0.00000 0.00001 -0.00006 0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00006 0.00002 0.00000 -0.00001 0.00004 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00006 -0.00004 0.00003 0.00009 -0.00004 0.00003 -0.00019 0.00007 -0.00005 0.00003 0.00008 0.00007 0.00007 -0.00004 0.00002 0.00001 -0.00004 -0.00002 -0.00015 0.00012 0.00004 0.00018 -0.00008 0.00005 -0.00001 -0.00011 -0.00005 -0.00007 -0.00004 0.00004 -0.00001 0.00007 0.00000 0.00016 -0.00006 -0.00001 -0.00001 -0.00005 -0.00005 0.00009 -0.00007 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00009 0.00009 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00088 -0.00084 -0.00094 -0.00084 -0.00079 -0.00089 -0.00080 -0.00076 -0.00086 -0.00010 -0.00012 -0.00009 -0.00006 -0.00009 -0.00005 -0.00013 -0.00016 -0.00013 0.00109 0.00139 0.00107 0.00137 0.00122 0.00152 0.00082 0.00076 0.00083 0.00082 0.00076 0.00084 0.00078 0.00072 0.00080 -0.00026 -0.00038 -0.00054 -0.00067 -0.00024 -0.00013 0.00005 0.00017 -0.00069 -0.00057 -0.00068 -0.00055 -0.00079 -0.00066 -0.00039 -0.00033 -0.00042 -0.00047 -0.00041 -0.00051 -0.00047 -0.00041 -0.00050 -0.00107 -0.00109 -0.00103 -0.00097 -0.00099 -0.00093 -0.00101 -0.00103 -0.00096 0.00021 0.00009 0.00016 0.00005 0.00026 0.00015 0.00017 0.00014 0.00016 0.00015 0.00012 0.00013 0.00013 0.00010 0.00012 0.00066 0.00067 0.00068 0.00068 0.00069 0.00070 0.00071 0.00072 0.00073 0.00015 0.00012 0.00015 0.00012 0.00009 0.00011 0.00014 0.00011 0.00013 2.39925 2.92284 2.91502 2.09530 2.09119 2.88736 2.08997 2.09960 2.91779 2.09489 2.09073 2.85167 2.59033 2.89666 2.08754 2.10035 2.93801 2.91956 2.09465 2.09587 2.84683 2.09040 2.10207 2.92030 2.09806 2.09840 2.08159 2.92163 2.09790 2.09775 2.91785 2.09629 2.09618 2.09092 2.09084 2.08925 1.92666 1.92078 1.90926 1.90818 1.92998 1.86815 1.98492 1.91918 1.88510 1.92280 1.89543 1.85105 1.92300 1.90857 1.93327 1.91982 1.91289 1.86550 2.08437 2.16114 2.03749 2.00446 1.96356 1.90092 1.88196 1.85020 1.85358 1.96664 1.90535 1.90570 1.91470 1.91117 1.85702 1.96437 1.91379 1.88131 1.95322 1.89182 1.85447 1.97534 1.90929 1.90625 1.90672 1.90769 1.85467 2.12737 2.08228 2.07270 2.23574 2.02270 2.02475 1.97629 1.90873 1.90863 1.90610 1.90594 1.85417 1.97167 1.90518 1.90497 1.91185 1.91179 1.85470 1.93717 1.93701 1.94648 1.87788 1.88124 1.88127 -0.90120 -3.06676 1.20390 1.20665 -0.95892 -2.97144 -3.02871 1.08891 -0.92361 1.09196 -1.02014 -3.07169 -1.02339 -3.13549 1.09614 -3.07599 1.09509 -0.95646 0.48505 -2.67808 2.64866 -0.51447 -1.61423 1.50582 -0.85948 -3.02111 1.21190 1.24587 -0.91575 -2.96593 -2.99111 1.13044 -0.91973 2.93004 -0.25587 -0.19152 2.90575 0.01957 -3.12323 3.14016 -0.00264 -2.74011 0.44464 -0.53578 2.64897 1.44348 -1.65496 3.06226 -1.03466 0.97700 -1.08899 1.09728 3.10893 0.93458 3.12085 -1.15068 3.12830 0.99785 -1.02541 1.00164 -1.12880 3.13112 -1.03031 3.12244 1.09917 2.21178 -0.92860 0.04717 -3.09321 -1.99226 1.15055 3.13319 -1.02010 1.00358 -1.01811 1.11178 3.13546 1.00452 3.13441 -1.12509 3.13674 1.00518 -1.01512 1.00537 -1.12619 3.13670 -1.01534 3.13629 1.11599 -1.04664 1.04074 3.13861 1.08117 -3.11463 -1.01676 3.10905 -1.08675 1.01111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000005 0.003825 0.000935 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.327718e-08 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 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 11 12 12 12 13 13 13 14 14 14 10 3 4 15 16 5 17 18 6 19 20 10 11 10 21 22 8 9 23 24 11 25 26 12 27 28 29 13 30 31 14 32 33 34 35 36 1.2696 1.5467 1.5426 1.1088 1.1066 1.5279 1.106 1.1111 1.544 1.1086 1.1064 1.5091 1.3707 1.5328 1.1047 1.1115 1.5548 1.545 1.1084 1.1091 1.5065 1.1062 1.1124 1.5454 1.1102 1.1104 1.1015 1.546 1.1102 1.1101 1.5441 1.1093 1.1092 1.1065 1.1064 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 15 2 2 2 5 5 17 2 2 2 6 6 19 3 3 10 4 4 4 10 10 21 8 8 8 9 9 23 7 7 7 11 11 25 7 7 7 12 12 27 1 1 5 5 5 8 9 9 9 13 13 30 12 12 12 14 14 32 13 13 13 34 34 35 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 4 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 10 11 11 10 21 22 21 22 22 9 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 5 6 6 8 29 29 13 30 31 30 31 31 14 32 33 32 33 33 34 35 36 35 36 36 110.3932 110.055 109.3908 109.3252 110.5822 107.0354 113.7384 109.9567 108.0108 110.1661 108.5954 106.0531 110.176 109.3551 110.7674 109.9971 109.6027 106.8863 119.4346 123.8172 116.7372 114.8372 112.5083 108.9119 107.8289 106.0146 106.2051 112.6842 109.1707 109.186 109.7048 109.498 106.3994 112.5411 109.6555 107.7916 111.9117 108.3962 106.2561 113.1733 109.3983 109.2207 109.2467 109.3027 106.2655 121.8894 119.3112 118.7516 128.0966 115.8935 116.0098 113.2332 109.3624 109.3538 109.2129 109.2028 106.2364 112.9683 109.1603 109.1468 109.5407 109.5364 106.2662 110.9908 110.984 111.5243 107.5953 107.7879 107.7877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 15 15 15 16 16 16 3 3 3 15 15 15 16 16 16 2 2 17 17 18 18 2 2 2 19 19 19 20 20 20 3 3 11 11 3 3 10 10 4 4 21 21 22 22 9 9 9 23 23 23 24 24 24 8 8 8 23 23 23 24 24 24 7 7 25 25 26 26 7 7 7 27 27 27 28 28 28 9 9 9 30 30 30 31 31 31 12 12 12 32 32 32 33 33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 10 11 10 11 10 11 10 21 22 10 21 22 10 21 22 1 6 1 6 8 29 8 29 1 5 1 5 1 5 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 5 29 5 29 5 29 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 34 35 36 34 35 36 34 35 -51.5844 -175.6645 69.032 69.1836 -54.8965 -170.2 -173.4861 62.4337 -52.8697 62.5702 -58.4426 -175.9896 -58.6327 -179.6455 62.8075 -176.2339 62.7533 -54.7936 27.7288 -153.5224 151.6957 -29.5555 -92.5587 86.1901 -49.2918 -173.1404 69.3887 71.3362 -52.5124 -169.9833 -171.423 64.7284 -52.7425 167.8936 -14.6385 -10.9425 166.5254 1.1353 -178.9409 179.9152 -0.161 -156.9569 25.5086 -30.6594 151.8062 82.7504 -94.784 175.4772 -59.2625 56.0022 -62.3673 62.8929 178.1577 53.5746 178.8348 -65.9004 179.2995 57.2351 -58.6928 57.4456 -64.6187 179.4533 -58.9744 178.9612 63.0333 126.7138 -53.2099 2.6931 -177.2307 -114.1632 65.9131 179.5088 -58.4555 57.4922 -58.3421 63.6936 179.6413 57.547 179.5827 -64.4696 179.684 57.554 -58.2012 57.5647 -64.5652 179.6795 -58.2151 179.6549 63.8997 -59.9764 59.6231 179.8209 61.94 -178.4606 -58.2627 178.1277 -62.2729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.13849999999996 AuxInfo=1/0/N:14,13,12,9,7,8,2,4,11,3,6,5,10,1/CRV:9.3,12.3,13.3,14.1/rA:36O1CCCC3CCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s7;s7;s1s5s6;s5s8;s9;s12;s13;s2;s2;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.152589 0.000000 3.642480 1.526673 0.000000 3.608552 1.525392 2.511612 0.000000 2.379765 2.505250 1.498422 2.918850 0.000000 2.396298 2.521092 2.982834 1.523239 2.561582 0.000000 5.229472 4.578651 3.658329 5.693688 3.344100 5.494951 0.000000 4.322042 4.309588 3.018972 5.243878 2.508648 5.001537 1.530688 0.000000 6.687802 5.748510 4.807948 7.007215 4.735739 6.959069 1.531733 2.559158 0.000000 1.229120 2.930559 2.559405 2.527804 1.492440 1.514343 4.624767 3.855558 6.095191 0.000000 2.840075 3.668576 2.507951 4.230759 1.339082 3.699189 2.501073 1.500968 3.879624 2.430631 0.000000 7.740862 6.517606 5.855930 7.813684 5.832339 7.773796 2.559892 3.928795 1.530275 7.095524 5.058853 0.000000 9.129745 7.829620 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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 1.13247 0.85920 0.97362 0.85165 1.20825 1.12124 1.06389 0.38120 0.23701 0.36148 1.17425 0.81424 0.72410 0.61491 0.87728 0.88981 0.91129 0.08234 0.14938 0.18487 1.17419 0.81415 0.72199 0.66331 0.93572 0.86899 0.90292 0.23287 0.09192 0.17267 1.17424 0.81426 0.72388 0.61418 0.88497 0.89080 0.90580 0.10714 0.13529 0.15999 1.17434 0.81390 0.75512 0.36785 0.90425 0.89599 0.81679 -0.06405 -0.14005 0.09230 1.17421 0.81414 0.72738 0.62390 0.92706 0.88051 0.90066 0.22256 0.06730 0.17327 1.17428 0.81419 0.72722 0.60430 0.86636 0.91006 0.89218 0.05871 0.19790 0.14605 1.17422 0.81417 0.72477 0.63751 0.87725 0.92109 0.90033 0.08262 0.20067 0.15877 1.17427 0.81420 0.72537 0.60311 0.86873 0.91428 0.89046 0.05148 0.17813 0.14893 1.17458 0.81376 0.79194 0.35920 0.86795 0.88494 0.73403 0.15244 0.04880 0.16520 1.17443 0.81391 0.75410 0.55373 0.89912 0.89250 0.79987 0.07813 0.17038 0.21975 1.17427 0.81421 0.72654 0.59711 0.87000 0.91322 0.88960 0.04896 0.18552 0.14525 1.17426 0.81426 0.72643 0.58771 0.86568 0.91652 0.89258 0.06276 0.18439 0.14124 1.17422 0.81433 0.72666 0.66940 0.90426 0.91563 0.90306 0.18901 0.21652 0.18910 0.51748 0.27428 0.51935 0.26105 0.52044 0.25386 0.51585 0.25732 0.51791 0.27081 0.51918 0.26025 0.51390 0.24101 0.51232 0.24818 0.51924 0.27063 0.51838 0.26795 0.51885 0.25454 0.51696 0.26655 0.51931 0.28183 0.51876 0.28819 0.51829 0.21044 0.51892 0.28498 0.51865 0.28766 0.51951 0.27892 0.51940 0.27911 0.51570 0.27251 0.51563 0.27187 0.51619 0.26559 -2.1580 2.9579 0.6513 3.7189 -94.1966 -90.9280 -86.4347 13.7535 1.2508 -0.7263 -3.6768 -0.4082 4.0851 13.7535 1.2508 -0.7263 30.7487 -5.7829 -0.1527 -7.2501 36.7891 11.5023 20.5188 -2.8184 2.3923 -8.6229 -6530.3698 -809.9144 -355.9520 175.7781 -26.4552 29.6362 -1.1465 -16.1332 9.2353 -1280.9546 -1127.7337 -194.9963 -12.7419 3.8624 4.5162 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.13849999999996 AuxInfo=1/0/N:14,13,12,9,7,8,2,4,11,3,6,5,10,1/CRV:9.3,12.3,13.3,14.1/rA:36O1CCCC3CCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s7;s7;s1s5s6;s5s8;s9;s12;s13;s2;s2;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.235126 0.000000 3.785036 1.546697 0.000000 3.728310 1.542577 2.536651 0.000000 2.431770 2.574771 1.527907 2.969829 0.000000 2.422162 2.531122 3.016599 1.544037 2.617690 0.000000 5.084322 5.619550 4.358098 6.535959 3.710761 6.136849 0.000000 4.303185 4.591590 3.151768 5.428702 2.587760 5.189558 1.554762 0.000000 6.571361 6.740031 5.430473 7.796374 5.045760 7.558313 1.544955 2.580092 0.000000 1.269590 2.966865 2.622609 2.592666 1.509090 1.532838 4.860455 3.910611 6.310122 0.000000 2.808856 3.830937 2.558243 4.339683 1.370732 3.834260 2.546075 1.506473 3.919769 2.453069 0.000000 7.567734 7.904790 6.718000 8.979197 6.259976 8.632780 2.579571 3.965996 1.545389 7.405740 5.124656 0.000000 9.014719 9.115447 7.896601 10.268258 7.587715 10.035481 3.963131 5.161434 2.581368 8.816384 6.466555 1.546043 0.000000 10.095066 10.327978 9.195023 11.479951 8.823996 11.163512 5.155896 6.505221 3.960170 9.965062 7.700630 2.576329 1.544070 0.000000 4.423275 1.108783 2.190402 2.177378 2.909877 2.753212 5.529466 4.776547 6.684929 3.224732 4.031791 7.682499 8.938661 10.036853 0.000000 5.291263 1.106612 2.180229 2.191883 3.513345 3.498874 6.290226 5.229687 7.244876 4.023426 4.692453 8.438852 9.534853 10.777358 1.781268 0.000000 4.580157 2.187043 1.105977 3.496983 2.173199 3.984571 3.843909 2.807120 4.724068 3.497795 2.730880 5.981081 7.074561 8.370318 2.496099 2.533241 0.000000 4.208000 2.165508 1.111062 2.829782 2.156764 3.515030 4.896007 3.485641 5.822236 3.137561 3.040220 7.230609 8.302526 9.689010 3.086289 2.443655 1.771228 0.000000 3.976604 2.177604 2.757882 1.108567 3.246659 2.187158 6.874212 5.592859 8.065459 2.946562 4.560425 9.359985 10.589799 11.883733 3.092195 2.541750 3.789325 2.598284 0.000000 4.572870 2.194046 3.504837 1.106359 4.021403 2.180438 7.499092 6.462755 8.755841 3.526662 5.385613 9.884893 11.176189 12.346666 2.544386 2.511606 4.351989 3.803492 1.779176 0.000000 2.557652 3.509549 3.976873 2.215916 3.471754 1.104679 6.985935 6.010387 8.431550 2.146346 4.586195 9.511216 10.929752 12.055898 3.802840 4.372720 5.001670 4.290748 2.517245 2.585794 0.000000 2.850419 2.840034 3.525492 2.175272 3.115858 1.111450 6.245672 5.536258 7.698489 2.127192 4.215063 8.619961 10.064361 11.082857 2.609557 3.815333 4.309021 4.254157 3.092219 2.458176 1.772269 0.000000 5.128920 5.285258 4.249564 6.289293 3.707599 5.898184 1.108439 2.185811 2.184110 4.790264 2.812849 2.810104 4.257239 5.276278 4.990256 5.963366 3.661799 4.993250 6.791572 7.156345 6.822389 5.826508 0.000000 4.866509 6.219036 4.988161 6.939444 4.035768 6.306811 1.109087 2.186489 2.181925 4.924339 2.745200 2.819079 4.256812 5.284289 6.115218 7.005075 4.662932 5.524877 7.277051 7.914076 7.042615 6.393655 1.775635 0.000000 4.908247 4.171292 2.742447 5.234006 2.765947 5.307297 2.190421 1.106192 2.821880 4.251819 2.176438 4.259104 5.291477 6.691354 4.404136 4.611408 2.103709 3.014514 5.380779 6.219995 6.216663 5.666593 2.536802 3.100740 0.000000 4.692943 5.344273 3.824677 6.049617 3.243057 5.814063 2.170598 1.112352 2.769062 4.460029 2.136460 4.219620 5.235724 6.646566 5.683536 5.929821 3.593634 3.867410 6.032511 7.127848 6.517112 6.301255 3.088052 2.533118 1.774792 0.000000 6.991331 6.471055 5.208699 7.672177 5.145698 7.651562 2.181491 2.800913 1.110235 6.536379 4.225695 2.179906 2.812561 4.248999 6.438389 6.820371 4.347522 5.552797 7.926227 8.590254 8.591097 7.808328 2.545810 3.097602 2.587654 3.079253 0.000000 6.800108 7.259200 5.834648 8.218293 5.390988 7.972105 2.179331 2.809752 1.110426 6.636423 4.184090 2.180775 2.807287 4.249205 7.347073 7.755272 5.227057 6.046843 8.353317 9.234987 8.768215 8.238700 3.097487 2.529789 3.154842 2.537315 1.776590 0.000000 2.378063 4.640975 3.522818 4.895384 2.100247 4.064026 2.832730 2.222216 4.267346 2.555739 1.101534 5.294634 6.698471 7.828415 4.769630 5.592536 3.801061 3.983004 5.126971 5.911696 4.636294 4.384542 3.163364 2.576760 3.135933 2.592195 4.810814 4.446322 0.000000 7.609227 7.671988 6.649318 8.805209 6.263849 8.472196 2.813416 4.256505 2.181354 7.368483 5.269480 1.110165 2.179989 2.800199 7.305652 8.196819 5.864178 7.297055 9.302925 9.631088 9.400379 8.329277 2.587886 3.153563 4.445636 4.760258 2.533459 3.096984 5.489487 0.000000 7.425830 8.342417 7.146001 9.279071 6.460960 8.755445 2.805699 4.258705 2.181178 7.450091 5.230198 1.110079 2.179795 2.805120 8.111767 8.985702 6.539479 7.676784 9.664479 10.204189 9.555010 8.725716 3.124271 2.589058 4.796028 4.427364 3.096151 2.539494 5.165645 1.775919 0.000000 9.323768 8.918315 7.744162 10.173775 7.652763 10.105628 4.249505 5.271327 2.804828 8.978518 6.653826 2.178672 1.109310 2.181866 8.757194 9.216252 6.827617 8.112795 10.482424 11.047170 11.052653 10.149668 4.454311 4.788741 5.166604 5.399914 2.578964 3.122330 7.054581 2.535974 3.093650 0.000000 9.177535 9.505221 8.179425 10.590545 7.819015 10.347365 4.247512 5.278351 2.809662 9.048925 6.626846 2.178452 1.109250 2.181766 9.443061 9.928947 7.420527 8.461967 10.809488 11.553858 11.187641 10.479542 4.787216 4.439277 5.476938 5.115621 3.139525 2.578425 6.808859 3.093642 2.531011 1.774918 0.000000 10.169455 10.186344 9.180174 11.382044 8.866013 11.080764 5.316890 6.722841 4.282700 9.979012 7.837713 2.844720 2.198278 1.106467 9.787795 10.621244 8.320291 9.771715 11.875357 12.181807 12.010332 10.900160 5.203485 5.512816 6.844342 7.036053 4.468176 4.813406 8.003649 2.615606 3.171332 2.546944 3.108235 0.000000 10.031091 10.704332 9.549965 11.755351 9.007814 11.299578 5.312349 6.726011 4.283995 10.039404 7.811706 2.841841 2.198159 1.106423 10.406622 11.246612 8.814053 10.063192 12.164110 12.642833 12.131927 11.206103 5.489484 5.206738 7.081056 6.817087 4.814438 4.476481 7.783234 3.158932 2.617749 3.108290 2.548900 1.785660 0.000000 11.094413 11.196487 10.040915 12.388046 9.746943 12.138073 6.095830 7.358198 4.779525 10.939126 8.628054 3.539763 2.204344 1.105587 10.940140 11.582886 9.178711 10.472693 12.753084 13.259700 13.040007 12.089981 6.268369 6.270947 7.471546 7.418440 4.938804 4.935317 8.795992 3.818132 3.820114 2.530883 2.528660 1.787179 1.787142 0.000000 1.7150421 0.1823816 0.1724822 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= 180 180 180 180 180 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7086 LenP2D= 22870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.30D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 177 177 177 177 177 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -582.589232436000 -582.733668190051 -0.144435754051 -582.906770164929 -0.173101974878 -582.176008037579 0.730762127350 -582.895715862122 -0.719707824544 -582.983417997155 -0.087702135033 -582.983672345098 -0.000254347943 -582.983816964388 -0.000144619290 -582.983825308667 -0.000008344279 -582.983868582985 -0.000043274318 -582.983868705423 -0.000000122438 -582.983868722658 -0.000000017235 -582.983868761408 -0.000000038750 -582.983868774259 -0.000000012851 -582.983868774311 -0.000000000051 -582.983868774375 -0.000000000064 -582.983868774355 0.000000000020 -582.983868774 17 5.807392912306e+02 -3.093101092654e+03 1.060288006129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 939524096 MDV= 794552989 LenX= 794552989 LenY= 794518692 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.49027480e-01 1.16371476e+00 2.56242206e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019837686 -0.049355322 -0.008426911 0.004357172 0.004991211 0.002007199 -0.003917952 0.006636697 0.002574811 -0.001213268 0.008357053 -0.001341880 0.013640607 0.008833911 -0.002076814 0.010332472 -0.000833781 0.004792955 -0.007642251 0.001369222 -0.001033035 0.001910713 -0.006566259 0.000358758 0.004269527 -0.000539826 -0.002510388 -0.016943107 0.034811409 0.001446457 -0.017870123 -0.013633036 0.006662664 0.001682405 -0.004413729 0.008232757 0.000826652 0.002468846 -0.004944762 -0.006339279 0.001133836 0.000944044 -0.004022932 0.001012288 -0.005838122 -0.001222809 0.006189297 0.003739932 -0.007326038 -0.003395074 0.002480011 0.004410047 0.001227700 0.007624057 0.004095938 -0.000717092 0.005793915 0.004077281 0.005585609 -0.002680721 0.004765867 -0.004190528 -0.004921470 -0.003854722 0.001899993 -0.007096464 0.004044628 0.006193193 -0.001944903 0.000777190 -0.002940651 -0.006505911 0.000696455 0.005579359 0.004879973 -0.004857328 -0.006186725 0.000380508 -0.000387705 0.003525709 0.007435388 -0.002937460 -0.007101830 0.002663975 0.004848886 -0.004687504 -0.004752592 0.001560087 0.007586407 -0.002702147 -0.000256223 -0.003266867 -0.007330119 0.000951330 0.002701793 0.007525522 -0.000432555 -0.007406046 0.003072484 0.000955803 0.006864977 -0.002595942 -0.000756608 -0.002930911 -0.006642102 -0.008060388 0.001196669 0.000728873 0.049355322 0.008161634 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -582.995725483483 -582.995769627755 -0.000044144271 -582.995769390330 0.000000237425 -582.995769709997 -0.000000319666 -582.995769746221 -0.000000036224 -582.995769749784 -0.000000003563 -582.995769750650 -0.000000000866 -582.995769750688 -0.000000000038 -582.995769750693 -0.000000000006 -582.995769751 9 5.798085006538e+02 -3.040694204344e+03 1.034710118507e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 939524096 MDV= 794552989 LenX= 794552989 LenY= 794518692 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 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 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 1 O 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 H 1S|2S|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 1.13253 0.85916 0.97478 0.86715 1.27936 1.04637 1.04066 0.43673 0.26515 0.32993 1.17429 0.81426 0.72208 0.63322 0.85747 0.88140 0.91697 0.06280 0.14423 0.20366 1.17425 0.81418 0.72061 0.66942 0.90926 0.87284 0.89348 0.17807 0.12555 0.17699 1.17429 0.81429 0.72232 0.62942 0.88588 0.88940 0.88293 0.12656 0.14347 0.12616 1.17441 0.81390 0.75172 0.42881 0.89915 0.85240 0.82696 -0.05949 -0.02919 0.03368 1.17426 0.81415 0.72521 0.64577 0.89056 0.90123 0.88888 0.17818 0.14292 0.13772 1.17432 0.81423 0.72518 0.61955 0.84917 0.92124 0.87722 0.03762 0.22665 0.12993 1.17425 0.81417 0.72241 0.65561 0.86726 0.92246 0.88803 0.07874 0.20333 0.14159 1.17431 0.81422 0.72404 0.61862 0.85895 0.91435 0.87893 0.04506 0.18819 0.14087 1.17467 0.81379 0.79072 0.39618 0.88630 0.81214 0.74657 0.13962 0.07965 0.13891 1.17447 0.81393 0.75597 0.56974 0.90114 0.84003 0.82330 0.04635 0.17355 0.18458 1.17432 0.81424 0.72485 0.61329 0.85830 0.91453 0.87718 0.04141 0.19774 0.13832 1.17431 0.81428 0.72459 0.60681 0.85350 0.91577 0.87953 0.05326 0.19436 0.13868 1.17426 0.81436 0.72496 0.68448 0.88817 0.91547 0.89540 0.17614 0.23112 0.19073 0.51303 0.28505 0.51467 0.27385 0.51478 0.27173 0.51023 0.27381 0.51308 0.28236 0.51447 0.27320 0.50928 0.24271 0.50588 0.26503 0.51341 0.27870 0.51355 0.28201 0.51529 0.26868 0.50678 0.28243 0.51378 0.29640 0.51319 0.29893 0.50945 0.22089 0.51335 0.29721 0.51333 0.29677 0.51416 0.29143 0.51411 0.29034 0.51090 0.27912 0.51086 0.27842 0.51132 0.27274 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 O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.231828 -0.410397 -0.534650 -0.394709 0.307658 -0.498893 -0.375103 -0.467846 -0.357532 0.021443 -0.283064 -0.354163 -0.355093 -0.695094 0.201922 0.211477 0.213491 0.215955 0.204554 0.212327 0.248007 0.229089 0.207892 0.204437 0.216032 0.210788 0.189821 0.187881 0.269667 0.189437 0.189897 0.194407 0.195555 0.209973 0.210723 0.215938 0.00000 -4.91524875e-01 1.07548714e+00 8.23030351e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2493 2.7336 2.0919 3.6619 -85.8096 -90.1532 -90.1957 10.5735 5.0351 -3.9574 2.9099 -1.4337 -1.4762 10.5735 5.0351 -3.9574 78.3207 -20.5272 24.4699 3.5288 18.8417 22.6691 13.1564 -1.1044 12.9871 -14.5310 -7569.0700 -613.5164 -452.5100 -124.9216 -35.9508 -194.4280 -103.5234 -8.5695 -102.2893 -1394.8577 -1375.7857 -178.1187 -71.4996 15.9580 -46.1016 0 -582.9957698 3.539E-9 8.55E-6 2.1634137,-1.0659039,-1.0975099,7.8611711,3.7434454,-2.9422376 C01 [X(C13H22O1)] -0.4915249 1.0754871 0.8230304 @ 0.000006936 -0.000030106 -0.000015337 0.000007140 -0.000000539 -0.000010748 -0.000003424 0.000012428 0.000014222 0.000000438 -0.000006854 -0.000003416 0.000005654 -0.000014141 -0.000000747 -0.000000766 0.000003702 0.000015838 0.000006630 -0.000007448 0.000011878 -0.000006539 0.000011950 -0.000013256 -0.000008939 -0.000000259 -0.000008103 -0.000017074 0.000034192 0.000033957 -0.000012930 0.000003865 -0.000005753 0.000013393 0.000000644 0.000006474 -0.000009818 -0.000000279 -0.000005131 0.000001592 -0.000002190 -0.000000888 -0.000002545 -0.000003014 -0.000008162 -0.000001504 0.000005331 -0.000007840 0.000004434 -0.000001350 -0.000001311 0.000008913 0.000009480 -0.000003447 0.000001569 0.000004029 0.000002355 0.000000442 0.000001025 -0.000005917 0.000001797 -0.000006614 0.000011407 0.000003187 -0.000016608 -0.000006341 0.000000372 -0.000003525 -0.000001994 0.000003014 -0.000003757 0.000004762 -0.000005367 0.000004148 -0.000002208 -0.000003415 -0.000000158 0.000009317 0.000002851 0.000006147 0.000000741 -0.000001585 0.000003287 0.000001596 0.000003230 -0.000002997 0.000012137 0.000000367 -0.000003484 -0.000003656 -0.000002622 -0.000002751 -0.000000006 0.000000550 0.000006375 -0.000007256 0.000001273 0.000004660 0.000002275 0.000001687 -0.000003513 -0.000008286 0.000000759 -0.000003978 -0.000001585 0.000000300 0.000002302 -0.000005571 172.13849999999996 AuxInfo=1/0/N:14,13,12,9,7,8,2,4,11,3,6,5,10,1/CRV:9.3,12.3,13.3,14.1/rA:36O1CCCC3CCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s7;s7;s1s5s6;s5s8;s9;s12;s13;s2;s2;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000166356 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:14,13,12,9,7,8,2,4,11,3,6,5,10,1/CRV:9.3,12.3,13.3,14.1/rA:36O1CCCC3CCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s7;s7;s1s5s6;s5s8;s9;s12;s13;s2;s2;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6530.inp" -scrdir="/scratch/" chk=000166356-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 000166356 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000159 0.000048 0.075270 0.028630 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.793482e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 843.1797976714 184 424 184 54 54 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 36 36 36 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 0 172.13849999999996 AuxInfo=1/0/N:14,13,12,9,7,8,2,4,11,3,6,5,10,1/CRV:9.3,12.3,13.3,14.1/rA:36O1CCCC3CCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s7;s7;s1s5s6;s5s8;s9;s12;s13;s2;s2;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.235126 0.000000 3.785036 1.546697 0.000000 3.728310 1.542576 2.536650 0.000000 2.431770 2.574771 1.527907 2.969829 0.000000 2.422162 2.531122 3.016599 1.544038 2.617690 0.000000 5.084322 5.619550 4.358098 6.535958 3.710761 6.136849 0.000000 4.303185 4.591591 3.151769 5.428702 2.587761 5.189558 1.554761 0.000000 6.571361 6.740032 5.430473 7.796373 5.045760 7.558313 1.544956 2.580092 0.000000 1.269590 2.966865 2.622609 2.592667 1.509090 1.532839 4.860454 3.910611 6.310121 0.000000 2.808856 3.830938 2.558243 4.339683 1.370733 3.834261 2.546074 1.506473 3.919769 2.453069 0.000000 7.567734 7.904790 6.718000 8.979196 6.259976 8.632780 2.579572 3.965995 1.545389 7.405739 5.124655 0.000000 9.014719 9.115447 7.896601 10.268258 7.587715 10.035482 3.963131 5.161434 2.581368 8.816384 6.466554 1.546043 0.000000 10.095066 10.327979 9.195024 11.479951 8.823997 11.163513 5.155896 6.505221 3.960171 9.965062 7.700630 2.576330 1.544070 0.000000 4.423276 1.108784 2.190402 2.177378 2.909878 2.753213 5.529466 4.776547 6.684929 3.224733 4.031792 7.682499 8.938662 10.036854 0.000000 5.291264 1.106613 2.180229 2.191883 3.513345 3.498874 6.290226 5.229687 7.244876 4.023426 4.692454 8.438851 9.534853 10.777358 1.781268 0.000000 4.580157 2.187043 1.105978 3.496983 2.173200 3.984572 3.843910 2.807120 4.724068 3.497795 2.730881 5.981081 7.074562 8.370319 2.496099 2.533241 0.000000 4.207999 2.165508 1.111062 2.829782 2.156764 3.515030 4.896006 3.485642 5.822236 3.137561 3.040221 7.230609 8.302526 9.689011 3.086290 2.443655 1.771228 0.000000 3.976604 2.177604 2.757881 1.108567 3.246659 2.187158 6.874212 5.592859 8.065458 2.946562 4.560425 9.359984 10.589799 11.883733 3.092196 2.541750 3.789324 2.598283 0.000000 4.572871 2.194046 3.504837 1.106359 4.021403 2.180438 7.499092 6.462755 8.755842 3.526662 5.385614 9.884893 11.176189 12.346667 2.544387 2.511606 4.351989 3.803492 1.779176 0.000000 2.557652 3.509549 3.976872 2.215917 3.471754 1.104679 6.985935 6.010388 8.431550 2.146347 4.586195 9.511216 10.929752 12.055898 3.802840 4.372721 5.001670 4.290747 2.517245 2.585794 0.000000 2.850419 2.840034 3.525492 2.175272 3.115858 1.111450 6.245671 5.536258 7.698489 2.127191 4.215063 8.619961 10.064361 11.082858 2.609558 3.815334 4.309021 4.254156 3.092219 2.458176 1.772269 0.000000 5.128920 5.285258 4.249564 6.289293 3.707600 5.898185 1.108439 2.185810 2.184110 4.790264 2.812849 2.810103 4.257239 5.276278 4.990256 5.963367 3.661799 4.993251 6.791572 7.156346 6.822389 5.826508 0.000000 4.866510 6.219036 4.988161 6.939444 4.035769 6.306812 1.109086 2.186489 2.181925 4.924338 2.745200 2.819079 4.256811 5.284290 6.115218 7.005075 4.662932 5.524877 7.277051 7.914076 7.042615 6.393655 1.775634 0.000000 4.908247 4.171292 2.742447 5.234006 2.765947 5.307297 2.190422 1.106192 2.821880 4.251819 2.176439 4.259104 5.291477 6.691354 4.404136 4.611407 2.103709 3.014513 5.380778 6.219995 6.216662 5.666593 2.536803 3.100740 0.000000 4.692942 5.344273 3.824677 6.049617 3.243057 5.814064 2.170598 1.112352 2.769062 4.460029 2.136460 4.219619 5.235724 6.646566 5.683537 5.929821 3.593634 3.867410 6.032510 7.127848 6.517112 6.301255 3.088052 2.533118 1.774792 0.000000 6.991332 6.471056 5.208700 7.672177 5.145699 7.651562 2.181491 2.800913 1.110235 6.536378 4.225695 2.179905 2.812561 4.248999 6.438389 6.820371 4.347522 5.552797 7.926227 8.590255 8.591098 7.808328 2.545810 3.097602 2.587654 3.079253 0.000000 6.800108 7.259200 5.834649 8.218293 5.390989 7.972106 2.179332 2.809752 1.110426 6.636423 4.184090 2.180775 2.807286 4.249205 7.347073 7.755272 5.227057 6.046843 8.353317 9.234987 8.768215 8.238700 3.097487 2.529789 3.154843 2.537315 1.776591 0.000000 2.378063 4.640975 3.522818 4.895384 2.100247 4.064027 2.832729 2.222216 4.267346 2.555739 1.101534 5.294634 6.698471 7.828416 4.769631 5.592536 3.801061 3.983004 5.126970 5.911697 4.636294 4.384542 3.163364 2.576760 3.135933 2.592195 4.810815 4.446322 0.000000 7.609227 7.671988 6.649319 8.805209 6.263849 8.472196 2.813417 4.256505 2.181355 7.368483 5.269480 1.110165 2.179989 2.800199 7.305652 8.196819 5.864179 7.297055 9.302925 9.631089 9.400380 8.329278 2.587885 3.153563 4.445636 4.760258 2.533459 3.096984 5.489488 0.000000 7.425830 8.342417 7.146001 9.279071 6.460961 8.755445 2.805699 4.258705 2.181179 7.450090 5.230197 1.110080 2.179795 2.805121 8.111767 8.985702 6.539479 7.676784 9.664479 10.204189 9.555010 8.725716 3.124271 2.589057 4.796029 4.427364 3.096151 2.539494 5.165644 1.775919 0.000000 9.323768 8.918315 7.744162 10.173775 7.652764 10.105628 4.249506 5.271327 2.804828 8.978518 6.653826 2.178672 1.109311 2.181867 8.757194 9.216252 6.827617 8.112795 10.482424 11.047171 11.052653 10.149668 4.454311 4.788741 5.166604 5.399914 2.578964 3.122330 7.054581 2.535974 3.093651 0.000000 9.177535 9.505221 8.179425 10.590545 7.819016 10.347366 4.247513 5.278351 2.809663 9.048924 6.626846 2.178453 1.109249 2.181766 9.443061 9.928947 7.420527 8.461968 10.809487 11.553858 11.187641 10.479542 4.787215 4.439277 5.476938 5.115621 3.139525 2.578425 6.808859 3.093642 2.531011 1.774918 0.000000 10.169455 10.186344 9.180174 11.382043 8.866013 11.080764 5.316890 6.722840 4.282700 9.979012 7.837712 2.844720 2.198278 1.106467 9.787795 10.621243 8.320291 9.771715 11.875357 12.181807 12.010331 10.900160 5.203484 5.512816 6.844342 7.036053 4.468176 4.813406 8.003649 2.615605 3.171333 2.546944 3.108235 0.000000 10.031090 10.704332 9.549966 11.755351 9.007814 11.299578 5.312349 6.726010 4.283995 10.039403 7.811706 2.841841 2.198158 1.106424 10.406622 11.246611 8.814053 10.063192 12.164109 12.642834 12.131927 11.206103 5.489483 5.206737 7.081056 6.817086 4.814438 4.476481 7.783234 3.158932 2.617749 3.108290 2.548900 1.785661 0.000000 11.094413 11.196487 10.040915 12.388045 9.746943 12.138073 6.095830 7.358197 4.779525 10.939125 8.628053 3.539764 2.204344 1.105587 10.940140 11.582885 9.178711 10.472693 12.753083 13.259700 13.040007 12.089981 6.268368 6.270947 7.471546 7.418440 4.938804 4.935316 8.795991 3.818132 3.820114 2.530884 2.528660 1.787180 1.787142 0.000000 C13H22O 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 0 172.13849999999996 AuxInfo=1/0/N:14,13,12,9,7,8,2,4,11,3,6,5,10,1/CRV:9.3,12.3,13.3,14.1/rA:36O1CCCC3CCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s7;s7;s1s5s6;s5s8;s9;s12;s13;s2;s2;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7150420 0.1823816 0.1724822 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= 8256 NPrTT= 40830 LenC2= 7086 LenP2D= 22870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.30D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 177 177 177 177 177 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -582.624734068084 -582.756209270094 -0.131475202010 -582.878450975524 -0.122241705430 -580.207520668426 2.670930307098 -582.662660369960 -2.455139701534 -582.980784089734 -0.318123719774 -582.992441327016 -0.011657237281 -582.995269791184 -0.002828464168 -582.995749408755 -0.000479617571 -582.995753215934 -0.000003807179 -582.995751289380 0.000001926554 -582.995751384395 -0.000000095015 -582.995751341458 0.000000042937 -582.995751423782 -0.000000082324 -582.995751427035 -0.000000003254 -582.995751427206 -0.000000000171 -582.995751427278 -0.000000000072 -582.995751427268 0.000000000010 -582.995751427 18 5.798086420822e+02 -3.040694607021e+03 1.034710415840e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137140. IVT= 122710 IEndB= 122710 NGot= 939524096 MDV= 794552677 LenX= 794552677 LenY= 794518380 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= 17020 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024933. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.02D-15 1.00D-09 XBig12= 2.46D+02 1.12D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.02D-15 1.00D-09 XBig12= 6.26D+01 2.19D+00. 108 vectors produced by pass 2 Test12= 7.02D-15 1.00D-09 XBig12= 9.14D-02 3.90D-02. 108 vectors produced by pass 3 Test12= 7.02D-15 1.00D-09 XBig12= 2.19D-05 4.27D-04. 44 vectors produced by pass 4 Test12= 7.02D-15 1.00D-09 XBig12= 1.13D-09 3.13D-06. 3 vectors produced by pass 5 Test12= 7.02D-15 1.00D-09 XBig12= 5.33D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 479 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.101 2.494 130.919 9.597 -1.422 109.820 272.624 3.118 235.369 22.213 -0.304 185.676 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1638.800S 2017-09-10T10:09:15.000+02:00 -18.73745 -9.97526 -9.90954 -9.90797 -9.90308 -9.90230 -9.89927 -9.89915 -9.89779 -9.89527 -9.89081 -9.88908 -9.88775 -9.87974 -0.93173 -0.75737 -0.73419 -0.71416 -0.68690 -0.66174 -0.64297 -0.60013 -0.57383 -0.53558 -0.52586 -0.51469 -0.50711 -0.45241 -0.42828 -0.41835 -0.41079 -0.39519 -0.39125 -0.38669 -0.37779 -0.36866 -0.36154 -0.35435 -0.34329 -0.34154 -0.33370 -0.32595 -0.30865 -0.30214 -0.30082 -0.29287 -0.28835 -0.28458 -0.28283 -0.27776 -0.27497 -0.27080 -0.21561 -0.18712 -0.08296 0.02063 0.07884 0.08453 0.09235 0.09498 0.10208 0.10760 0.11837 0.12236 0.12600 0.13724 0.14212 0.14377 0.15130 0.15446 0.15915 0.16118 0.16421 0.17618 0.17917 0.18168 0.18283 0.18429 0.19404 0.19466 0.19688 0.20554 0.21311 0.22185 0.22357 0.23418 0.23907 0.24470 0.24749 0.26111 0.26936 0.27598 0.27723 0.27796 0.29536 0.30165 0.30501 0.31517 0.32039 0.32525 0.33141 0.33505 0.34891 0.35099 0.35838 0.36707 0.37408 0.39280 0.39960 0.41441 0.41957 0.42755 0.43941 0.44760 0.44833 0.46913 0.48368 0.48917 0.49661 0.49968 0.51388 0.52222 0.53335 0.55431 0.56265 0.56918 0.59040 0.64230 0.68984 0.70000 0.71826 0.78236 0.79970 0.82034 0.84430 0.84979 0.87501 0.90182 0.92439 0.92610 0.96215 0.97667 0.97992 0.99147 0.99597 1.01501 1.02593 1.04821 1.06049 1.07538 1.08389 1.10012 1.10986 1.11681 1.12326 1.14016 1.14934 1.15760 1.17115 1.19165 1.19800 1.22084 1.26947 1.29374 1.35442 1.37974 1.40010 1.44353 1.51535 1.69454 22.38256 22.50463 22.54770 22.56544 22.58373 22.61524 22.62378 22.65687 22.66580 22.67383 22.67831 22.68307 22.76093 41.56676 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 O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.231877 -0.410555 -0.534673 -0.394573 0.307758 -0.498960 -0.375098 -0.467894 -0.357513 0.021515 -0.283022 -0.354134 -0.355137 -0.695076 0.201944 0.211473 0.213511 0.215946 0.204537 0.212329 0.247999 0.229075 0.207878 0.204438 0.216050 0.210764 0.189816 0.187875 0.269677 0.189428 0.189894 0.194409 0.195554 0.209969 0.210726 0.215946 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 O C C C C C C C C C C C C C -0.231877 0.002862 -0.105217 0.022293 0.307758 -0.021886 0.037218 -0.041079 0.020178 0.021515 -0.013345 0.025188 0.034826 -0.058435 0.00000 4.16937632e-01 -1.37874659e+00 3.24790904e-02 1.98100664e+02 2.49366279e+00 1.30918585e+02 9.59706381e+00 -1.42212035e+00 1.09819538e+02 -21.4181 -9.3822 -4.2355 -0.0007 0.0001 0.0005 3.6068 31.2070 34.9856 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.7556 30.8480 34.8889 50.8489 62.6706 107.0020 108.7596 126.8519 130.6707 204.4317 220.2340 228.2508 263.3022 296.9203 355.2360 379.6343 418.6631 423.1515 457.5660 480.3031 537.3332 591.3560 629.1234 682.3872 719.8674 734.7923 783.2787 814.6439 845.7663 868.8502 883.3547 888.9745 903.3027 928.4223 966.6178 980.9998 1002.8654 1015.6134 1047.2819 1066.3099 1074.6558 1077.4162 1078.3786 1098.8279 1112.4455 1123.5829 1144.9334 1165.9748 1193.1632 1222.3430 1236.8591 1243.7218 1259.0473 1262.8599 1272.6224 1283.1962 1286.3770 1293.3652 1313.6246 1319.1200 1323.9562 1339.2482 1346.6568 1348.0048 1354.0842 1365.9651 1388.4579 1433.7369 1455.3243 1458.5843 1461.8063 1464.7020 1471.4901 1472.8511 1475.7603 1476.5363 1481.1624 1487.6408 1554.3519 1645.8612 2944.9994 2951.3189 2953.7826 2956.1144 2962.5593 2967.1819 2972.5846 2973.1351 2978.1571 2981.4393 2988.2516 3002.6997 3017.6811 3026.8273 3031.0076 3039.0166 3045.7571 3047.2813 3058.0824 3069.2683 3071.7369 3085.1353 2.4022 2.0266 2.9878 4.6775 2.6907 2.3284 1.7619 3.4620 2.2493 3.2713 3.1084 1.1608 3.2998 1.7590 3.3602 3.2183 3.6603 2.7902 2.4870 3.4928 3.4068 2.4284 2.8576 3.0568 1.0704 1.1462 1.2499 1.5147 1.7048 2.2381 1.5233 1.8751 1.7030 1.3905 1.9580 1.5802 3.4507 3.0679 2.1869 2.0921 1.9154 1.9615 2.1547 1.5300 2.1657 1.2017 2.2992 2.2906 1.6364 1.2976 1.3797 1.3098 1.4164 1.3361 1.2951 1.1422 1.2794 1.1047 1.5468 1.4339 1.3070 1.4498 1.4904 1.5090 1.6527 1.6802 1.2169 1.0803 1.0872 1.0825 1.0685 1.0763 1.0845 1.0764 1.0906 1.0432 1.0809 1.0874 10.0877 8.2861 1.0653 1.0590 1.0661 1.0589 1.0669 1.0592 1.0404 1.0551 1.0625 1.0616 1.0973 1.1000 1.0970 1.0941 1.1009 1.0981 1.1018 1.1026 1.0954 1.1006 1.0993 1.0884 0.0002 0.0011 0.0021 0.0071 0.0062 0.0157 0.0123 0.0328 0.0226 0.0805 0.0888 0.0356 0.1348 0.0914 0.2498 0.2733 0.3780 0.2944 0.3068 0.4747 0.5795 0.5004 0.6664 0.8387 0.3268 0.3646 0.4518 0.5923 0.7185 0.9954 0.7003 0.8731 0.8187 0.7062 1.0779 0.8960 2.0448 1.8644 1.4132 1.4015 1.3033 1.3416 1.4763 1.0885 1.5791 0.8938 1.7758 1.8347 1.3726 1.1423 1.2436 1.1937 1.3228 1.2555 1.2359 1.1081 1.2473 1.0888 1.5726 1.4700 1.3498 1.5320 1.5925 1.6155 1.7854 1.8471 1.3822 1.3084 1.3567 1.3569 1.3452 1.3604 1.3835 1.3757 1.3994 1.3400 1.3972 1.4179 14.3595 13.2247 5.4435 5.4349 5.4804 5.4519 5.5169 5.4944 5.4163 5.4952 5.5525 5.5598 5.7733 5.8433 5.8859 5.9060 5.9590 5.9752 6.0220 6.0324 6.0355 6.1090 6.1113 6.1036 0.6167 0.1048 0.5035 1.8561 0.1777 1.8181 0.1640 0.0250 0.1180 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