Gaussian 09 GINC-KIMIK2034 CBGUSER 000180221 EM64L-G09RevD.01 6-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 234.14339999999987 0 1 AuxInfo=1/0/N:15,9,12,8,13,16,18,17,10,14,6,11,7,5,1,3,4,2/E:(16,17)/CRV:6.3,7.3,8.3,10.3,12.3,15.1,16.1,17.1/rA:35O1OO1O1NCCCCCC3CCC3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s8;s5s7;s1s6;s9;s11s12;s7;s10;s14;s2s14;s2s16;s6;s7;s8;s8;s9;s9;s10;s12;s12;s13;s13;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26002.inp" -scrdir="/scratch/" chk=000180221.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000180221 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 14 14 15 15 15 16 16 17 18 11 17 18 5 5 10 7 8 11 19 10 14 20 9 21 22 12 23 24 15 25 13 13 26 27 28 29 16 17 30 31 32 18 33 34 35 1.2113 1.3963 1.3998 1.2228 1.213 1.5369 1.5481 1.5392 1.5328 1.121 1.5579 1.4936 1.129 1.5327 1.1089 1.1086 1.5327 1.108 1.1073 1.5177 1.1264 1.5102 1.5317 1.1075 1.1085 1.11 1.1105 1.4496 1.3747 1.1015 1.1011 1.0985 1.3674 1.0758 1.0662 1.0675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 3 3 4 7 7 7 8 8 11 6 6 6 10 10 14 6 6 6 9 9 21 8 8 8 12 12 23 5 5 5 7 7 15 1 1 6 9 9 9 13 13 26 11 11 11 12 12 28 7 7 16 10 10 10 30 30 31 14 14 18 2 2 14 2 2 16 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 4 10 10 8 11 19 11 19 19 10 14 20 14 20 20 9 21 22 21 22 22 12 23 24 23 24 24 7 15 25 15 25 25 6 13 13 13 26 27 26 27 27 12 28 29 28 29 29 16 17 17 30 31 32 31 32 32 18 33 33 14 34 34 16 35 35 106.0256 125.0657 115.7779 119.1393 112.0083 110.7419 108.5583 109.7011 108.3992 107.2816 111.123 111.744 107.8295 110.9606 107.0788 107.8853 112.7813 109.742 108.9139 109.7381 109.7117 105.7064 111.2373 110.0746 109.7093 110.1283 109.9063 105.6346 108.215 110.6731 105.0221 114.5141 108.9764 109.002 120.2339 122.1033 117.6518 111.3845 110.16 110.0354 109.6097 109.6872 105.8119 111.4938 109.2035 109.775 110.3344 110.389 105.465 124.0524 129.4822 106.4644 110.5264 111.8342 112.5029 107.0897 108.3215 106.304 106.7552 124.9608 128.2788 110.3463 113.222 136.4315 110.4079 113.1365 136.4552 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 17 17 3 3 3 4 4 4 8 8 8 11 11 11 19 19 19 7 7 7 11 11 11 19 19 19 7 7 8 8 19 19 6 6 6 14 14 14 20 20 20 6 6 10 10 20 20 6 6 6 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 5 5 5 7 7 7 25 25 25 1 1 1 6 6 6 9 9 9 26 26 26 27 27 27 7 7 17 17 7 7 16 16 14 14 33 33 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 18 18 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 14 34 16 35 7 15 25 7 15 25 10 14 20 10 14 20 10 14 20 9 21 22 9 21 22 9 21 22 1 13 1 13 1 13 5 15 25 5 15 25 5 15 25 16 17 16 17 16 17 12 23 24 12 23 24 12 23 24 13 26 27 13 26 27 13 26 27 30 31 32 30 31 32 30 31 32 12 28 29 12 28 29 11 28 29 11 28 29 11 28 29 18 33 18 33 2 34 2 34 2 35 2 35 -0.2339 179.8841 0.2338 -179.5817 -51.7739 -178.0046 64.506 129.6531 3.4224 -114.067 -172.5919 62.8701 -55.5283 -49.7801 -174.3182 67.2835 67.7504 -56.7876 -175.1859 73.0849 -49.5913 -164.8685 -50.3148 -172.9911 71.7318 -167.1642 70.1595 -45.1176 101.9829 -76.8349 -133.8761 47.3061 -16.3268 164.8554 173.0524 -62.9923 59.3677 -61.9682 61.9871 -175.653 55.5313 179.4866 -58.1534 -145.3684 35.0603 90.003 -89.5683 -27.0033 153.4253 57.0346 -65.3159 178.8539 179.7131 57.3625 -58.4676 -64.5614 173.0881 57.2579 -56.6229 -178.4739 65.2406 65.6965 -56.1545 -172.44 -178.3276 59.8214 -56.4641 -168.3028 -49.09 70.4701 69.0634 -171.7239 -52.1637 -53.2826 65.9301 -174.5097 132.7482 -105.0682 10.1004 -48.4575 73.7261 -171.1053 51.3032 -70.2263 173.5983 173.4726 51.9431 -64.2323 -70.7619 167.7086 51.5332 -179.6555 -0.4242 -0.0005 179.2308 179.7771 -0.3803 0.1474 179.99 -0.1463 179.6076 -179.3438 0.41 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 9414 LenP2D= 31351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.05D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00335 0.00409 0.00466 0.00539 0.00568 0.00664 0.00917 0.01445 0.01631 0.01820 0.02055 0.02226 0.02265 0.02304 0.02353 0.03335 0.03491 0.03904 0.03959 0.04114 0.04320 0.04463 0.04634 0.04867 0.05087 0.05338 0.05469 0.05631 0.05797 0.05881 0.05899 0.06025 0.06206 0.06628 0.07102 0.08091 0.08101 0.08394 0.08495 0.08917 0.10450 0.12119 0.14157 0.15093 0.15315 0.15953 0.15997 0.16001 0.16002 0.16040 0.17290 0.17419 0.18145 0.18442 0.20323 0.21087 0.23310 0.24311 0.24661 0.24846 0.25160 0.25469 0.26375 0.27321 0.27660 0.27931 0.28144 0.28743 0.29139 0.30080 0.30659 0.30796 0.30831 0.31128 0.31625 0.32550 0.32582 0.32741 0.32747 0.32771 0.32837 0.32871 0.32890 0.33435 0.33534 0.33821 0.34391 0.36487 0.37410 0.37672 0.38103 0.42475 0.44551 0.48362 0.50791 0.68628 0.95908 0.98797 RFO step: Lambda=-3.88216489D-07. 1 2 3 0.00151541 0.00000115 0.00000000 0.00000103 0.00000065 0.00000065 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 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 2.38553 2.65464 2.65909 2.44125 2.41927 2.93151 2.96730 2.94979 2.90742 2.09082 2.97428 2.86332 2.08943 2.92185 2.08832 2.09490 2.92034 2.09427 2.09077 2.88549 2.09106 2.88289 2.94128 2.08970 2.09390 2.09912 2.08509 2.74988 2.62303 2.08572 2.08267 2.08186 2.61015 2.05801 2.05281 2.05167 1.85834 2.17258 2.02531 2.08527 1.95669 1.93877 1.89468 1.90474 1.90483 1.86141 1.92645 1.96444 1.89421 1.95658 1.83566 1.88029 1.97396 1.90474 1.88597 1.93132 1.89884 1.86532 1.93995 1.92597 1.90746 1.91526 1.91754 1.85579 1.86428 1.94126 1.79339 2.03272 1.88672 1.92896 2.11607 2.13323 2.03375 1.94079 1.93374 1.91075 1.90692 1.90240 1.86754 1.94069 1.89804 1.89754 1.89331 1.95235 1.88026 2.18856 2.24243 1.85194 1.89685 1.93273 1.94639 1.88546 1.91502 1.88647 1.87394 2.20094 2.20824 1.92510 2.00964 2.34833 1.91543 2.01855 2.34919 -0.00462 -3.13217 0.00350 -3.13434 -0.99801 3.04965 0.98560 2.13549 -0.10003 -2.16408 -3.00888 1.07378 -1.00572 -0.87263 -3.07315 1.13054 1.16870 -1.03181 -3.11131 1.25315 -0.90470 -2.92698 -0.90233 -3.06018 1.20073 -2.93033 1.19501 -0.82727 1.87084 -1.28798 -2.24627 0.87809 -0.19074 2.93363 2.96049 -1.14179 1.04127 -1.11777 1.06313 -3.03699 0.92066 3.10156 -0.99856 -2.51218 0.65741 1.58684 -1.52675 -0.42458 2.74501 0.98318 -1.14585 3.10255 3.12635 0.99731 -1.03747 -1.11253 3.04162 1.00684 -0.97012 -3.09448 1.13303 1.16512 -0.95924 -3.01491 -3.08358 1.07524 -0.98043 -2.97238 -0.90394 1.19754 1.16952 -3.04523 -0.94374 -0.99197 1.07647 -3.10524 2.22349 -1.97611 0.06663 -0.90069 1.18290 -3.05755 0.91508 -1.17133 3.04033 3.05499 0.96858 -1.10294 -1.19300 3.00378 0.93225 -3.12043 0.01066 -0.00165 3.12944 3.12173 -0.03770 0.00389 3.12765 -0.00117 3.13568 -3.13220 0.00465 0.00008 0.00006 0.00004 0.00007 0.00012 0.00022 -0.00004 0.00008 0.00000 -0.00001 -0.00011 0.00011 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00004 0.00004 0.00005 -0.00001 -0.00001 0.00001 -0.00004 -0.00002 0.00001 0.00002 -0.00006 -0.00002 0.00003 0.00001 0.00000 0.00000 -0.00008 0.00000 0.00002 -0.00002 0.00004 -0.00005 -0.00001 0.00001 0.00001 0.00000 -0.00005 0.00006 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00004 -0.00003 -0.00004 0.00001 -0.00003 0.00003 0.00002 0.00002 0.00001 -0.00003 0.00002 0.00006 -0.00002 -0.00004 0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00002 0.00004 0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00003 -0.00003 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00021 0.00003 -0.00001 0.00018 0.00024 0.00044 0.00028 -0.00003 -0.00006 -0.00002 -0.00019 0.00014 0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00004 0.00000 0.00008 0.00000 0.00003 -0.00005 -0.00001 -0.00002 0.00010 -0.00005 0.00002 0.00000 0.00003 -0.00006 -0.00004 0.00003 0.00001 0.00002 0.00002 0.00001 0.00015 -0.00012 -0.00004 0.00010 -0.00030 -0.00020 0.00026 0.00013 0.00001 0.00005 0.00003 -0.00011 -0.00001 0.00003 0.00000 -0.00005 0.00014 0.00003 -0.00001 -0.00012 0.00002 -0.00012 0.00007 -0.00001 0.00008 -0.00003 0.00003 -0.00014 -0.00008 -0.00004 0.00022 0.00018 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-0.00084 -0.00067 -0.00056 -0.00079 -0.00062 -0.00051 0.00022 0.00020 0.00008 0.00006 -0.00021 -0.00016 -0.00007 -0.00002 -0.00007 0.00000 -0.00005 0.00002 -0.00013 0.00010 0.00013 -0.00017 -0.00016 0.00061 -0.00031 0.00016 0.00011 -0.00003 -0.00033 0.00021 -0.00009 -0.00008 -0.00001 -0.00003 -0.00006 0.00001 -0.00002 0.00001 0.00014 0.00014 0.00005 -0.00003 0.00001 -0.00001 -0.00005 -0.00004 -0.00001 0.00004 -0.00011 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00032 -0.00022 0.00028 -0.00005 0.00005 -0.00009 0.00007 0.00008 0.00014 -0.00027 -0.00020 0.00004 0.00022 -0.00023 0.00020 -0.00001 0.00009 -0.00011 -0.00002 0.00003 -0.00003 0.00003 0.00008 0.00002 -0.00008 -0.00007 0.00001 0.00003 0.00058 0.00023 -0.00030 -0.00019 -0.00004 -0.00027 -0.00011 0.00000 0.00010 -0.00006 0.00005 0.00004 -0.00005 -0.00005 0.00006 -0.00003 -0.00022 -0.00011 -0.00002 0.00011 0.00027 -0.00009 0.00016 -0.00007 -0.00032 0.00019 -0.00022 0.00030 -0.00002 0.00009 -0.00005 -0.00025 0.00030 0.00023 -0.00014 -0.00008 0.00021 -0.00015 -0.00006 -0.00005 -0.00039 0.00037 -0.00002 0.00127 0.00093 0.00131 0.00179 0.00146 0.00184 0.00011 0.00053 0.00037 0.00018 0.00060 0.00044 -0.00015 0.00027 0.00011 0.00046 0.00043 0.00047 0.00048 0.00045 0.00049 0.00067 0.00065 0.00068 -0.00016 -0.00054 -0.00010 -0.00048 -0.00004 -0.00042 0.00017 0.00081 0.00026 -0.00010 0.00054 -0.00001 -0.00011 0.00053 -0.00002 -0.00097 -0.00154 -0.00056 -0.00112 -0.00068 -0.00124 -0.00012 -0.00011 -0.00011 -0.00017 -0.00015 -0.00016 -0.00013 -0.00011 -0.00012 -0.00020 -0.00014 -0.00027 -0.00017 -0.00011 -0.00024 -0.00016 -0.00010 -0.00023 0.00109 0.00137 0.00147 0.00026 0.00054 0.00064 0.00070 0.00098 0.00108 -0.00023 -0.00041 -0.00027 0.00016 -0.00003 0.00011 0.00014 0.00045 0.00006 0.00014 0.00044 0.00006 0.00016 0.00046 0.00008 0.00004 -0.00020 0.00050 0.00026 0.00020 0.00064 -0.00028 0.00016 -0.00055 -0.00004 -0.00029 0.00021 0.00008 0.00013 0.00012 0.00001 0.00008 0.00105 -0.00003 0.00013 0.00005 -0.00004 -0.00052 0.00034 -0.00008 -0.00005 -0.00005 -0.00002 -0.00004 -0.00003 -0.00002 0.00009 0.00014 0.00018 0.00000 -0.00004 -0.00001 0.00008 -0.00009 -0.00003 -0.00001 0.00007 -0.00017 -0.00004 0.00002 0.00001 0.00000 0.00001 -0.00031 -0.00007 0.00016 -0.00009 0.00015 -0.00039 -0.00013 0.00035 0.00027 -0.00026 -0.00015 0.00008 0.00011 -0.00023 0.00023 -0.00001 0.00004 0.00003 0.00000 0.00002 -0.00015 0.00005 -0.00004 0.00009 -0.00008 0.00001 -0.00003 0.00006 0.00044 0.00015 -0.00033 0.00003 0.00014 -0.00045 -0.00017 -0.00012 0.00028 0.00002 0.00001 -0.00009 -0.00002 0.00002 0.00006 0.00053 -0.00065 -0.00024 0.00002 0.00019 0.00012 -0.00003 0.00014 -0.00010 -0.00040 0.00016 -0.00022 0.00034 -0.00003 0.00018 0.00000 -0.00018 0.00018 0.00025 -0.00007 -0.00017 0.00017 -0.00005 -0.00012 -0.00002 -0.00040 0.00040 -0.00005 0.00132 0.00086 0.00150 0.00160 0.00114 0.00178 0.00068 0.00105 0.00094 0.00095 0.00132 0.00121 0.00033 0.00070 0.00059 0.00029 0.00021 0.00013 0.00044 0.00036 0.00028 0.00041 0.00033 0.00025 -0.00106 -0.00175 -0.00089 -0.00158 -0.00053 -0.00122 0.00077 0.00135 0.00089 0.00057 0.00115 0.00069 0.00058 0.00116 0.00070 -0.00129 -0.00168 -0.00096 -0.00136 -0.00111 -0.00151 0.00035 0.00031 0.00023 0.00044 0.00039 0.00032 0.00042 0.00038 0.00031 -0.00018 -0.00017 -0.00020 -0.00009 -0.00008 -0.00011 -0.00003 -0.00002 -0.00005 0.00140 0.00166 0.00185 0.00065 0.00092 0.00110 0.00082 0.00108 0.00126 0.00097 0.00090 0.00055 0.00167 0.00160 0.00125 -0.00071 -0.00024 -0.00051 -0.00070 -0.00023 -0.00050 -0.00063 -0.00015 -0.00043 0.00026 -0.00001 0.00058 0.00032 -0.00001 0.00048 -0.00035 0.00014 -0.00061 -0.00005 -0.00034 0.00023 2.38561 2.65478 2.65921 2.44126 2.41935 2.93256 2.96727 2.94992 2.90747 2.09078 2.97376 2.86366 2.08934 2.92180 2.08827 2.09488 2.92030 2.09425 2.09074 2.88558 2.09120 2.88307 2.94128 2.08966 2.09389 2.09920 2.08500 2.74985 2.62302 2.08579 2.08250 2.08182 2.61018 2.05802 2.05282 2.05168 1.85803 2.17251 2.02547 2.08518 1.95684 1.93838 1.89455 1.90509 1.90510 1.86115 1.92630 1.96452 1.89432 1.95635 1.83590 1.88028 1.97400 1.90477 1.88597 1.93134 1.89869 1.86537 1.93991 1.92605 1.90738 1.91527 1.91752 1.85585 1.86472 1.94141 1.79306 2.03275 1.88686 1.92851 2.11590 2.13311 2.03403 1.94081 1.93376 1.91067 1.90690 1.90241 1.86761 1.94122 1.89739 1.89730 1.89333 1.95254 1.88038 2.18853 2.24257 1.85184 1.89645 1.93288 1.94616 1.88580 1.91499 1.88665 1.87394 2.20077 2.20842 1.92535 2.00957 2.34815 1.91560 2.01850 2.34907 -0.00463 -3.13257 0.00390 -3.13439 -0.99669 3.05051 0.98710 2.13710 -0.09889 -2.16230 -3.00821 1.07483 -1.00477 -0.87168 -3.07183 1.13175 1.16903 -1.03112 -3.11072 1.25344 -0.90449 -2.92684 -0.90188 -3.05982 1.20102 -2.92992 1.19533 -0.82702 1.86979 -1.28972 -2.24716 0.87651 -0.19127 2.93241 2.96126 -1.14045 1.04215 -1.11720 1.06428 -3.03630 0.92124 3.10272 -0.99786 -2.51347 0.65573 1.58588 -1.52811 -0.42569 2.74350 0.98353 -1.14554 3.10279 3.12679 0.99771 -1.03715 -1.11211 3.04200 1.00714 -0.97030 -3.09465 1.13283 1.16503 -0.95932 -3.01502 -3.08361 1.07522 -0.98048 -2.97098 -0.90228 1.19939 1.17017 -3.04431 -0.94264 -0.99115 1.07755 -3.10397 2.22446 -1.97521 0.06718 -0.89902 1.18449 -3.05630 0.91437 -1.17157 3.03982 3.05429 0.96835 -1.10344 -1.19363 3.00362 0.93183 -3.12017 0.01065 -0.00107 3.12976 3.12172 -0.03722 0.00355 3.12779 -0.00178 3.13564 -3.13255 0.00487 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000223 0.000030 0.005903 0.001516 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.051543e-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 1 2 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 14 14 15 15 15 16 16 17 18 11 17 18 5 5 10 7 8 11 19 10 14 20 9 21 22 12 23 24 15 25 13 13 26 27 28 29 16 17 30 31 32 18 33 34 35 1.2624 1.4048 1.4071 1.2919 1.2802 1.5513 1.5702 1.561 1.5385 1.1064 1.5739 1.5152 1.1057 1.5462 1.1051 1.1086 1.5454 1.1082 1.1064 1.5269 1.1065 1.5256 1.5565 1.1058 1.108 1.1108 1.1034 1.4552 1.388 1.1037 1.1021 1.1017 1.3812 1.0891 1.0863 1.0857 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 17 3 3 4 7 7 7 8 8 11 6 6 6 10 10 14 6 6 6 9 9 21 8 8 8 12 12 23 5 5 5 7 7 15 1 1 6 9 9 9 13 13 26 11 11 11 12 12 28 7 7 16 10 10 10 30 30 31 14 14 18 2 2 14 2 2 16 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 4 10 10 8 11 19 11 19 19 10 14 20 14 20 20 9 21 22 21 22 22 12 23 24 23 24 24 7 15 25 15 25 25 6 13 13 13 26 27 26 27 27 12 28 29 28 29 29 16 17 17 30 31 32 31 32 32 18 33 33 14 34 34 16 35 35 106.4752 124.4796 116.0415 119.4772 112.11 111.0836 108.557 109.1335 109.1388 106.6509 110.3772 112.5542 108.5303 112.1039 105.1756 107.7328 113.0993 109.1336 108.058 110.6565 108.7954 106.8751 111.1512 110.3498 109.2896 109.7366 109.8671 106.329 106.8156 111.2259 102.7538 116.4663 108.1013 110.5214 121.242 122.225 116.5253 111.1993 110.7954 109.4781 109.2585 108.9993 107.0024 111.1934 108.7496 108.721 108.4787 111.8612 107.731 125.395 128.4815 106.1085 108.6816 110.7372 111.5198 108.0288 109.7223 108.0866 107.3691 126.1048 126.523 110.3001 115.1439 134.5493 109.7463 115.6544 134.5988 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 18 18 17 17 3 3 3 4 4 4 8 8 8 11 11 11 19 19 19 7 7 7 11 11 11 19 19 19 7 7 8 8 19 19 6 6 6 14 14 14 20 20 20 6 6 10 10 20 20 6 6 6 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 5 5 5 7 7 7 25 25 25 1 1 1 6 6 6 9 9 9 26 26 26 27 27 27 7 7 17 17 7 7 16 16 14 14 33 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 17 17 18 18 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 14 34 16 35 7 15 25 7 15 25 10 14 20 10 14 20 10 14 20 9 21 22 9 21 22 9 21 22 1 13 1 13 1 13 5 15 25 5 15 25 5 15 25 16 17 16 17 16 17 12 23 24 12 23 24 12 23 24 13 26 27 13 26 27 13 26 27 30 31 32 30 31 32 30 31 32 12 28 29 12 28 29 11 28 29 11 28 29 11 28 29 18 33 18 33 2 34 2 34 2 35 2 -0.2645 -179.46 0.2008 -179.5846 -57.1818 174.7323 56.4709 122.3547 -5.7312 -123.9925 -172.3963 61.5233 -57.6232 -49.9982 -176.0785 64.7749 66.9617 -59.1186 -178.2652 71.8003 -51.8356 -167.7033 -51.6994 -175.3354 68.7969 -167.8953 68.4688 -47.3989 107.1914 -73.7956 -128.702 50.311 -10.9284 168.0846 169.6234 -65.42 59.6601 -64.0436 60.913 -174.0069 52.75 177.7066 -57.2133 -143.9372 37.6669 90.9195 -87.4764 -24.3268 157.2773 56.3323 -65.6524 177.7632 179.1265 57.1419 -59.4425 -63.7434 174.272 57.6876 -55.5837 -177.3006 64.9181 66.7567 -54.9602 -172.7415 -176.6764 61.6068 -56.1745 -170.305 -51.7921 68.614 67.0085 -174.4785 -54.0725 -56.8358 61.6771 -177.9169 127.3965 -113.2226 3.8178 -51.606 67.775 -175.1847 52.4301 -67.1123 174.1982 175.0379 55.4954 -63.1941 -68.3538 172.1038 53.4143 -178.7876 0.6107 -0.0946 179.3037 178.8619 -2.16 0.223 179.201 -0.067 179.6613 -179.4621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13245 0.85919 0.97312 0.84580 1.20506 1.06627 1.13397 0.38363 0.29953 0.26469 1.13240 0.85927 0.96124 0.88059 1.12289 1.20461 1.09464 0.29033 0.40730 0.24653 1.13259 0.85895 0.97908 0.91704 1.28247 1.11514 0.95476 0.41571 0.36773 0.18375 1.13261 0.85891 0.98427 0.90858 1.00238 1.02278 1.32242 0.22878 0.31353 0.38689 1.15956 0.83054 0.90811 0.54448 0.99493 0.97556 0.99229 0.13164 0.25296 0.09446 1.17428 0.81396 0.71826 0.66379 0.85758 0.87263 0.91127 0.06198 0.02068 0.14786 1.17427 0.81393 0.71529 0.69240 0.87007 0.84613 0.92510 0.06887 -0.01645 0.18571 1.17426 0.81416 0.71913 0.66535 0.92069 0.87008 0.88044 0.18327 0.12926 0.09212 1.17426 0.81426 0.72172 0.62655 0.87806 0.90866 0.88266 0.10651 0.17797 0.12704 1.17442 0.81384 0.73825 0.61640 0.84154 0.88238 0.84713 0.09935 0.09651 0.01827 1.17460 0.81369 0.79303 0.36765 0.83609 0.77531 0.86227 0.08788 0.11330 0.05273 1.17427 0.81427 0.72334 0.62317 0.89140 0.85224 0.92220 0.13492 0.05395 0.20098 1.17423 0.81414 0.72471 0.64476 0.90717 0.89560 0.89513 0.19886 0.12235 0.14995 1.17429 0.81397 0.74860 0.39776 0.88492 0.85854 0.88881 -0.06745 0.09984 -0.19717 1.17415 0.81431 0.72015 0.71705 0.94175 0.94587 0.85926 0.20314 0.23380 0.14115 1.17431 0.81411 0.75079 0.53270 0.86642 0.85302 0.93483 0.08641 0.18410 0.22473 1.17436 0.81407 0.76074 0.53296 0.76228 0.84657 0.97283 0.11526 0.18042 0.19768 1.17443 0.81413 0.77447 0.46032 0.95027 0.88342 0.72608 0.17216 0.18590 0.05017 0.51045 0.21985 0.50420 0.20744 0.51143 0.25261 0.51343 0.27421 0.51471 0.28006 0.51352 0.26627 0.50483 0.21068 0.51409 0.26704 0.51316 0.27322 0.50752 0.25365 0.50720 0.24447 0.50621 0.23725 0.50701 0.24488 0.51025 0.23798 0.51366 0.19401 0.52227 0.18792 0.51909 0.21007 2.5112 -2.9804 -0.7283 3.9648 -110.0536 -112.2673 -109.2628 1.8011 -6.0769 1.9112 0.4744 -1.7394 1.2651 1.8011 -6.0769 1.9112 6.3540 9.4353 4.0272 16.5677 -34.5783 -35.4730 -14.9080 -14.5100 2.4235 -26.1075 -3017.5198 -1684.1128 -808.5121 81.4038 16.2661 37.9327 -17.5470 -30.8209 -43.2033 -841.5712 -671.0037 -429.0034 7.3873 -6.1048 -1.2140 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 0 234.14339999999987 AuxInfo=1/0/N:15,9,12,8,13,16,18,17,10,14,6,11,7,5,1,3,4,2/E:(16,17)/CRV:6.3,7.3,8.3,10.3,12.3,15.1,16.1,17.1/rA:35O1OO1O1NCCCCCC3CCC3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s8;s5s7;s1s6;s9;s11s12;s7;s10;s14;s2s14;s2s16;s6;s7;s8;s8;s9;s9;s10;s12;s12;s13;s13;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.608045 0.000000 5.258986 5.414922 0.000000 5.723824 4.896803 2.276050 0.000000 4.805582 4.814766 1.291855 1.280223 0.000000 2.444453 4.439201 4.292577 4.879317 3.908189 0.000000 3.442888 3.769645 2.888921 3.501540 2.509263 1.570225 0.000000 3.556227 4.603242 5.225097 6.092603 5.086030 1.560964 2.597558 0.000000 4.146568 5.630109 5.204181 6.594758 5.436779 2.592498 3.233630 1.546176 0.000000 3.353807 4.574536 2.415580 2.449490 1.551290 2.581456 1.573919 3.977374 4.575261 0.000000 1.262370 5.930208 4.557661 5.376720 4.304117 1.538541 2.563362 2.525484 2.951576 2.941558 0.000000 3.571293 6.884665 5.496946 7.010527 5.777842 3.036793 3.861575 2.550136 1.545375 4.821684 2.542976 0.000000 2.444337 6.805046 4.606641 5.994180 4.773437 2.605930 3.263143 2.987966 2.559363 3.755825 1.525560 1.556460 0.000000 4.736407 2.291955 3.492199 3.604354 3.012288 2.566430 1.515201 3.101838 3.932955 2.562772 3.917045 4.957876 4.658395 0.000000 3.575354 4.592197 3.714702 2.754349 2.540316 3.194975 2.636455 4.678439 5.620359 1.526935 3.613881 5.876064 4.795140 3.154638 0.000000 6.055954 2.280594 3.473124 3.715718 3.305596 3.880030 2.639612 4.143469 4.633249 3.506193 5.144182 5.784488 5.613149 1.455175 4.235357 0.000000 5.211793 1.404777 4.766777 4.379598 4.072902 3.110714 2.615330 3.507190 4.681618 3.463446 4.584766 5.780329 5.575543 1.388046 3.475718 2.272676 0.000000 7.011400 1.407128 4.738395 4.520263 4.407276 4.771764 3.748988 4.895772 5.581005 4.564524 6.179025 6.860500 6.795095 2.285908 4.945159 1.381233 2.252687 0.000000 2.518631 4.250603 4.943282 5.050066 4.294343 1.106413 2.189874 2.189343 3.524883 2.858066 2.137005 3.964177 3.500570 2.796269 2.901400 4.237170 2.858943 4.886146 0.000000 3.895231 4.383473 2.444129 3.770304 2.602211 2.188984 1.105676 2.804024 2.869099 2.147291 2.828971 3.461264 2.970884 2.130467 3.520431 2.738906 3.431583 4.039511 3.093097 0.000000 4.469516 3.752230 5.389421 6.088661 5.210014 2.188300 2.765950 1.105092 2.194858 4.269576 3.481454 3.513549 3.998927 2.682750 4.886539 3.556151 2.865251 4.081107 2.570415 3.040667 0.000000 3.579710 5.258845 6.231142 6.976648 6.006723 2.176775 3.528656 1.108574 2.173499 4.753552 2.813934 2.810103 3.378057 4.015591 5.232789 5.137197 4.148155 5.752580 2.419267 3.847501 1.778035 0.000000 4.628985 5.365346 4.447337 6.030328 4.865104 2.895323 2.956312 2.193314 1.108242 4.297742 3.368516 2.184741 2.856884 3.572332 5.528172 3.985911 4.555037 5.052123 3.923467 2.281936 2.524270 3.096677 0.000000 5.088774 6.065561 6.166458 7.573460 6.444122 3.538289 4.211649 2.178294 1.106386 5.628160 3.957502 2.185035 3.517757 4.671835 6.626345 5.229358 5.270809 6.022699 4.342364 3.850239 2.521644 2.483518 1.772500 0.000000 2.828454 5.616196 2.590483 3.104040 2.094955 2.789707 2.187208 4.195287 4.560492 1.106541 2.533759 4.447511 3.141234 3.493337 2.177286 4.417851 4.446830 5.571623 3.218160 2.429194 4.731739 4.892698 4.346878 5.662007 0.000000 4.479166 7.667380 5.805428 7.567269 6.298843 4.039999 4.632208 3.515063 2.196464 5.540142 3.490829 1.105820 2.186502 5.712612 6.726746 6.350384 6.649026 7.483141 5.022433 4.015175 4.363938 3.825696 2.502985 2.546145 5.086199 0.000000 3.613717 7.403420 6.475880 7.825511 6.630731 3.441317 4.580340 2.829847 2.181262 5.513403 2.848847 1.108046 2.184780 5.627007 6.371534 6.579251 6.253797 7.550933 4.153009 4.374102 3.834657 2.636751 3.095365 2.492342 5.130395 1.779660 0.000000 3.108796 6.656996 3.692128 5.339831 4.075435 2.917095 2.999715 3.423303 2.844816 3.370582 2.156531 2.180009 1.110807 4.405679 4.652252 5.151137 5.525539 6.438624 3.912215 2.418915 4.263781 4.081884 2.694618 3.851314 2.727426 2.474156 3.089296 0.000000 2.553927 7.832597 5.291218 6.648695 5.459569 3.527386 4.230711 3.971746 3.527279 4.450358 2.150655 2.217878 1.103383 5.677495 5.372004 6.657205 6.562936 7.852482 4.272099 3.973666 5.026814 4.172387 3.880939 4.371487 3.639002 2.571519 2.507426 1.788263 0.000000 2.827645 5.014706 4.535554 3.843126 3.482645 2.904504 2.931527 4.402311 5.461632 2.151591 3.140934 5.583741 4.513886 3.610911 1.103713 4.894466 3.750877 5.566104 2.372569 3.880878 4.748075 4.741300 5.587312 6.441542 2.475315 6.521208 5.901609 4.625803 4.994342 0.000000 4.154454 5.460985 3.935474 2.622649 2.730232 4.200562 3.577105 5.718336 6.566117 2.176668 4.373798 6.685623 5.457072 4.116556 1.102102 5.027223 4.465585 5.730267 3.939509 4.316482 5.969781 6.264377 6.423164 7.606140 2.536955 7.473029 7.198238 5.230919 5.889669 1.784868 0.000000 4.410918 3.756901 4.096055 2.793704 2.876475 3.547799 2.875944 4.853830 5.934676 2.186169 4.332154 6.439225 5.544819 2.822693 1.101671 3.803504 2.808660 4.241454 3.111127 3.844263 4.815996 5.422061 5.807408 6.854617 3.102369 7.319525 6.931594 5.401143 6.237500 1.803474 1.783868 0.000000 6.411680 3.333457 2.967898 3.692040 3.190097 4.364667 2.995696 4.606742 4.757749 3.737170 5.427255 5.815696 5.631939 2.274038 4.729913 1.089051 3.325604 2.210048 4.918290 2.699126 4.152401 5.677407 3.907458 5.360655 4.494517 6.210733 6.730856 4.987528 6.646508 5.468488 5.404038 4.467688 0.000000 4.983206 2.109557 5.534895 4.992175 4.716539 3.144738 3.120487 3.582067 4.975213 3.831961 4.557559 5.964850 5.743513 2.285232 3.500789 3.352672 1.086301 3.251695 2.531986 4.081083 3.041975 3.949982 5.077360 5.537774 4.734308 6.934545 6.261745 5.882345 6.654171 3.490814 4.504044 2.833929 4.389932 0.000000 8.095446 2.116975 5.479364 5.205587 5.232781 5.843163 4.803146 5.873476 6.473570 5.565191 7.248183 7.804334 7.804884 3.364452 5.922728 2.278685 3.253824 1.085700 5.957771 5.003691 4.996584 6.715802 5.887607 6.818475 6.571805 8.364231 8.510958 7.402535 8.870179 6.590356 6.635852 5.163125 2.793558 4.173299 0.000000 0.5421331 0.3411507 0.2739389 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= 212 212 212 212 212 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 9397 LenP2D= 31167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.09D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 211 212 212 212 212 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -859.568429075065 -859.087699245021 0.480729830044 -857.285312314564 1.802386930457 -859.835218262302 -2.549905947738 -859.959039640037 -0.123821377735 -859.890734327946 0.068305312091 -859.991200940892 -0.100466612946 -860.016906192009 -0.025705251117 -860.017069556214 -0.000163364205 -860.017149692321 -0.000080136107 -860.017157555883 -0.000007863562 -860.017164269377 -0.000006713494 -860.017169483500 -0.000005214122 -860.017325098479 -0.000155614979 -860.017324729306 0.000000369173 -860.017325521955 -0.000000792649 -860.017325739237 -0.000000217282 -860.017325954519 -0.000000215282 -860.017325989140 -0.000000034621 -860.017325989615 -0.000000000476 -860.017325989667 -0.000000000052 -860.017325989699 -0.000000000032 -860.017325990 22 8.570394255485e+02 -4.840514191233e+03 1.707246717451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.87971631e-01 -1.17259653e+00 -2.86541835e-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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016205188 0.045083959 0.062279981 -0.002246776 -0.001404348 0.000777960 0.021120611 -0.009309574 -0.090779531 -0.078690799 0.039836520 0.037562923 0.051262581 -0.023637103 0.040855099 0.000027503 -0.004154682 0.011562110 0.007237401 0.004474567 -0.016160332 -0.003797836 -0.012159092 0.000368405 0.000576611 -0.006536132 -0.005200250 0.017531266 0.003523619 0.010704930 -0.015599888 -0.033899466 -0.044923876 0.007077855 -0.005738240 -0.009385748 0.009948613 0.009101439 -0.005983894 -0.001097175 -0.000576229 -0.008019466 -0.003143116 0.004228340 0.011093805 0.004429670 0.001813046 0.003438011 -0.004834487 -0.002704598 0.000386684 -0.005878124 -0.005569826 0.003852313 0.003514272 0.003536367 -0.007627194 -0.005218521 0.001983424 0.012461137 0.000896191 0.001616127 0.000941032 0.001489561 0.001056447 -0.000553576 0.000403593 0.000824433 -0.000453647 -0.000125901 0.000162214 0.000702248 -0.010742565 -0.005281047 -0.001924104 -0.000121368 0.000403837 0.000243343 -0.001379505 -0.000101092 0.001270167 -0.002315109 -0.002476742 -0.000759257 -0.004317733 -0.000794217 0.002707684 0.002755076 -0.000500965 -0.001618437 0.000943804 0.001697264 -0.001845080 -0.002052273 -0.002528800 -0.001532998 -0.000930157 0.002495903 -0.008854593 0.007908492 -0.000629216 0.013320161 -0.010836955 -0.003836137 -0.008906011 0.090779531 0.018348721 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -860.037557805947 -860.037771720709 -0.000213914762 -860.037771086340 0.000000634369 -860.037768583667 0.000002502673 -860.037773235734 -0.000004652067 -860.038056587755 -0.000283352022 -860.038056952998 -0.000000365242 -860.038056670875 0.000000282123 -860.038057001574 -0.000000330699 -860.038057134683 -0.000000133109 -860.038057137709 -0.000000003026 -860.038057138431 -0.000000000722 -860.038057138460 -0.000000000029 -860.038057138464 -0.000000000004 -860.038057138 14 8.560401713792e+02 -4.801102362260e+03 1.688240272338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13255 0.85912 0.97724 0.86708 1.19163 1.04643 1.12493 0.39269 0.32379 0.28240 1.13241 0.85927 0.96106 0.88538 1.12156 1.20385 1.08922 0.29638 0.40951 0.24770 1.13275 0.85884 0.98866 0.93702 1.27068 1.09325 0.92482 0.42560 0.38441 0.21065 1.13277 0.85880 0.99335 0.93166 0.93995 1.02300 1.32196 0.22340 0.34394 0.41320 1.15976 0.83046 0.90597 0.61800 0.96389 0.94932 0.96852 0.10870 0.27616 0.10463 1.17431 0.81397 0.71821 0.67424 0.84879 0.86324 0.91605 0.06339 0.02809 0.13201 1.17430 0.81393 0.71565 0.70453 0.86124 0.83510 0.93075 0.07902 -0.01393 0.18335 1.17429 0.81417 0.72001 0.67232 0.92095 0.86142 0.87587 0.17913 0.13244 0.08964 1.17428 0.81427 0.72180 0.63170 0.87592 0.90586 0.87830 0.11356 0.17162 0.12695 1.17447 0.81382 0.74014 0.62526 0.84517 0.87698 0.83295 0.08810 0.09429 0.01259 1.17470 0.81372 0.79227 0.39442 0.82155 0.74751 0.85990 0.09624 0.12618 0.04512 1.17431 0.81427 0.72376 0.63262 0.88835 0.84133 0.92180 0.13584 0.05746 0.19905 1.17425 0.81416 0.72439 0.65626 0.90948 0.89080 0.88384 0.19724 0.12654 0.13519 1.17432 0.81401 0.74782 0.41389 0.87728 0.85191 0.88464 -0.06244 0.09868 -0.20808 1.17417 0.81432 0.72170 0.71691 0.93897 0.94412 0.85373 0.19626 0.22571 0.13994 1.17434 0.81413 0.74980 0.54831 0.86118 0.84605 0.93008 0.08836 0.18714 0.22295 1.17439 0.81410 0.75901 0.54824 0.75776 0.83968 0.96352 0.11656 0.18293 0.18656 1.17446 0.81417 0.77324 0.46782 0.94300 0.87858 0.72023 0.16628 0.18664 0.04609 0.51502 0.21939 0.51276 0.19316 0.51231 0.25075 0.51300 0.27618 0.51430 0.27915 0.51337 0.26687 0.51229 0.20307 0.51409 0.26548 0.51311 0.27441 0.50755 0.25811 0.50937 0.24231 0.50547 0.24751 0.50693 0.24965 0.50778 0.24044 0.50875 0.21238 0.51271 0.20844 0.51016 0.22481 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 O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.197862 -0.206351 -0.226692 -0.182041 0.114591 -0.232311 -0.283944 -0.440246 -0.414275 -0.103770 0.128401 -0.388781 -0.512140 0.407982 -0.725840 -0.422339 -0.342763 -0.170522 0.265590 0.294082 0.236936 0.210824 0.206552 0.219761 0.284638 0.220427 0.212486 0.234335 0.248322 0.247017 0.243414 0.251775 0.278867 0.278847 0.265028 0.00000 8.84723851e-01 -1.26829349e+00 -2.88336459e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2487 -3.2237 -0.7329 3.9983 -111.3312 -112.3195 -109.7053 1.3584 -6.8692 3.2457 -0.2126 -1.2008 1.4134 1.3584 -6.8692 3.2457 -0.3681 9.6451 1.4578 15.5039 -37.0007 -41.3345 -19.4193 -16.3552 5.8654 -27.9555 -3080.7589 -1722.7584 -849.9515 68.7775 2.5426 24.6463 -2.9193 -38.3937 -39.9555 -850.0224 -688.5438 -446.0836 10.9349 -7.6244 -5.0312 0 -860.0380571 7.238E-9 5.789E-5 -0.1580312,-0.8927953,1.0508265,1.0099735,-5.1070642,2.4131007 C01 [X(C13H17N1O4)] 0.8847239 -1.2682935 -0.2883365 @ 0.000037313 0.000014437 0.000066899 -0.000075732 -0.000096082 0.000103202 0.000006006 -0.000009135 -0.000076024 -0.000107362 0.000041998 0.000045186 -0.000028462 0.000063083 -0.000139184 -0.000043948 -0.000003987 0.000045102 0.000152007 0.000131931 0.000008311 0.000016457 -0.000090701 -0.000018617 -0.000015497 0.000000005 -0.000002040 0.000082768 -0.000275531 0.000061416 -0.000140390 0.000102534 -0.000092453 0.000026474 -0.000051311 -0.000051505 0.000135379 0.000033585 -0.000041367 -0.000080138 0.000031626 0.000042367 -0.000036319 0.000146909 0.000079288 -0.000011146 -0.000025379 -0.000000366 0.000017976 -0.000009332 -0.000074209 0.000008596 0.000048786 0.000032400 0.000013184 0.000034210 -0.000008648 -0.000010420 -0.000019532 0.000019143 0.000018841 0.000007941 0.000006648 0.000008985 0.000012895 -0.000009420 0.000004406 -0.000006098 0.000007344 -0.000007865 -0.000004660 0.000015220 0.000029705 0.000032509 0.000004197 -0.000017215 -0.000011798 -0.000002429 -0.000012030 -0.000004879 -0.000009170 -0.000048640 -0.000016880 0.000001805 -0.000035086 -0.000029895 0.000001119 0.000041504 -0.000018443 -0.000016510 0.000011821 -0.000046413 -0.000027068 0.000039924 -0.000003478 -0.000018034 0.000016202 0.000001500 0.000008596 0.000008583 0.000025329 0.000019287 -0.000005880 -0.000005747 0.000019516 234.14339999999987 AuxInfo=1/0/N:15,9,12,8,13,16,18,17,10,14,6,11,7,5,1,3,4,2/E:(16,17)/CRV:6.3,7.3,8.3,10.3,12.3,15.1,16.1,17.1/rA:35O1OO1O1NCCCCCC3CCC3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s8;s5s7;s1s6;s9;s11s12;s7;s10;s14;s2s14;s2s16;s6;s7;s8;s8;s9;s9;s10;s12;s12;s13;s13;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000180221 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H17NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.14339999999987 0 1 AuxInfo=1/0/N:15,9,12,8,13,16,18,17,10,14,6,11,7,5,1,3,4,2/E:(16,17)/CRV:6.3,7.3,8.3,10.3,12.3,15.1,16.1,17.1/rA:35O1OO1O1NCCCCCC3CCC3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s8;s5s7;s1s6;s9;s11s12;s7;s10;s14;s2s14;s2s16;s6;s7;s8;s8;s9;s9;s10;s12;s12;s13;s13;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26736.inp" -scrdir="/scratch/" chk=000180221-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 000180221 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000399 0.000093 0.061122 0.027131 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.989141e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1396.7838528755 214 500 214 67 67 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 35 35 35 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 0 234.14339999999987 AuxInfo=1/0/N:15,9,12,8,13,16,18,17,10,14,6,11,7,5,1,3,4,2/E:(16,17)/CRV:6.3,7.3,8.3,10.3,12.3,15.1,16.1,17.1/rA:35O1OO1O1NCCCCCC3CCC3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s8;s5s7;s1s6;s9;s11s12;s7;s10;s14;s2s14;s2s16;s6;s7;s8;s8;s9;s9;s10;s12;s12;s13;s13;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.608046 0.000000 5.258986 5.414922 0.000000 5.723824 4.896803 2.276050 0.000000 4.805582 4.814766 1.291855 1.280223 0.000000 2.444453 4.439202 4.292577 4.879316 3.908189 0.000000 3.442888 3.769646 2.888921 3.501540 2.509263 1.570224 0.000000 3.556227 4.603242 5.225096 6.092602 5.086030 1.560964 2.597558 0.000000 4.146568 5.630110 5.204181 6.594758 5.436779 2.592498 3.233630 1.546175 0.000000 3.353806 4.574537 2.415580 2.449490 1.551290 2.581456 1.573919 3.977374 4.575261 0.000000 1.262370 5.930209 4.557662 5.376720 4.304118 1.538541 2.563362 2.525483 2.951575 2.941559 0.000000 3.571293 6.884666 5.496946 7.010527 5.777843 3.036794 3.861575 2.550135 1.545375 4.821684 2.542976 0.000000 2.444337 6.805047 4.606641 5.994180 4.773437 2.605931 3.263143 2.987967 2.559363 3.755825 1.525561 1.556460 0.000000 4.736407 2.291956 3.492198 3.604355 3.012288 2.566430 1.515201 3.101838 3.932955 2.562772 3.917044 4.957876 4.658395 0.000000 3.575353 4.592198 3.714702 2.754349 2.540316 3.194974 2.636454 4.678439 5.620359 1.526935 3.613882 5.876064 4.795140 3.154638 0.000000 6.055954 2.280594 3.473124 3.715719 3.305596 3.880030 2.639613 4.143470 4.633250 3.506193 5.144182 5.784488 5.613150 1.455176 4.235357 0.000000 5.211793 1.404778 4.766778 4.379599 4.072903 3.110714 2.615331 3.507190 4.681618 3.463447 4.584766 5.780330 5.575544 1.388047 3.475718 2.272676 0.000000 7.011399 1.407128 4.738394 4.520263 4.407275 4.771763 3.748987 4.895772 5.581005 4.564524 6.179024 6.860499 6.795095 2.285908 4.945158 1.381232 2.252687 0.000000 2.518630 4.250604 4.943283 5.050066 4.294344 1.106413 2.189874 2.189343 3.524883 2.858067 2.137005 3.964177 3.500571 2.796270 2.901400 4.237171 2.858943 4.886146 0.000000 3.895231 4.383474 2.444129 3.770304 2.602211 2.188984 1.105677 2.804024 2.869100 2.147291 2.828971 3.461264 2.970885 2.130467 3.520431 2.738907 3.431584 4.039511 3.093098 0.000000 4.469516 3.752230 5.389422 6.088661 5.210015 2.188301 2.765951 1.105093 2.194858 4.269577 3.481454 3.513549 3.998927 2.682750 4.886539 3.556152 2.865251 4.081107 2.570415 3.040668 0.000000 3.579709 5.258845 6.231142 6.976648 6.006723 2.176775 3.528656 1.108574 2.173498 4.753552 2.813933 2.810103 3.378058 4.015590 5.232789 5.137198 4.148155 5.752579 2.419267 3.847501 1.778035 0.000000 4.628986 5.365346 4.447337 6.030328 4.865104 2.895323 2.956313 2.193314 1.108242 4.297742 3.368517 2.184742 2.856885 3.572332 5.528172 3.985911 4.555037 5.052122 3.923468 2.281937 2.524270 3.096676 0.000000 5.088774 6.065561 6.166458 7.573460 6.444122 3.538289 4.211650 2.178294 1.106386 5.628159 3.957501 2.185035 3.517757 4.671834 6.626344 5.229358 5.270810 6.022699 4.342364 3.850240 2.521644 2.483518 1.772500 0.000000 2.828453 5.616197 2.590484 3.104041 2.094956 2.789707 2.187208 4.195286 4.560491 1.106540 2.533759 4.447510 3.141234 3.493337 2.177286 4.417852 4.446830 5.571622 3.218160 2.429194 4.731739 4.892698 4.346878 5.662007 0.000000 4.479166 7.667380 5.805428 7.567269 6.298843 4.039999 4.632208 3.515063 2.196464 5.540142 3.490829 1.105820 2.186502 5.712611 6.726746 6.350384 6.649027 7.483141 5.022433 4.015175 4.363938 3.825696 2.502986 2.546145 5.086198 0.000000 3.613717 7.403421 6.475880 7.825511 6.630731 3.441317 4.580340 2.829847 2.181261 5.513402 2.848846 1.108045 2.184779 5.627006 6.371534 6.579252 6.253797 7.550933 4.153009 4.374101 3.834658 2.636751 3.095366 2.492342 5.130394 1.779659 0.000000 3.108796 6.656997 3.692128 5.339831 4.075435 2.917095 2.999715 3.423303 2.844816 3.370581 2.156531 2.180009 1.110806 4.405679 4.652252 5.151138 5.525540 6.438624 3.912215 2.418915 4.263782 4.081883 2.694619 3.851314 2.727426 2.474155 3.089295 0.000000 2.553928 7.832598 5.291218 6.648695 5.459570 3.527386 4.230712 3.971746 3.527278 4.450358 2.150655 2.217878 1.103383 5.677495 5.372004 6.657206 6.562937 7.852482 4.272100 3.973666 5.026814 4.172387 3.880940 4.371487 3.639002 2.571519 2.507426 1.788263 0.000000 2.827645 5.014706 4.535554 3.843126 3.482645 2.904504 2.931527 4.402310 5.461632 2.151591 3.140935 5.583741 4.513886 3.610911 1.103713 4.894466 3.750876 5.566103 2.372569 3.880877 4.748075 4.741299 5.587313 6.441542 2.475314 6.521208 5.901609 4.625803 4.994343 0.000000 4.154454 5.460985 3.935474 2.622649 2.730233 4.200561 3.577105 5.718335 6.566117 2.176669 4.373798 6.685623 5.457073 4.116556 1.102102 5.027223 4.465584 5.730266 3.939509 4.316482 5.969781 6.264377 6.423164 7.606140 2.536956 7.473029 7.198238 5.230919 5.889669 1.784868 0.000000 4.410917 3.756902 4.096055 2.793704 2.876476 3.547799 2.875944 4.853831 5.934676 2.186169 4.332154 6.439225 5.544820 2.822694 1.101671 3.803504 2.808660 4.241453 3.111127 3.844263 4.815996 5.422061 5.807408 6.854617 3.102368 7.319524 6.931594 5.401143 6.237500 1.803474 1.783867 0.000000 6.411680 3.333457 2.967898 3.692040 3.190097 4.364667 2.995697 4.606742 4.757749 3.737171 5.427255 5.815696 5.631940 2.274039 4.729913 1.089051 3.325605 2.210048 4.918291 2.699126 4.152402 5.677407 3.907458 5.360656 4.494518 6.210733 6.730856 4.987529 6.646509 5.468488 5.404038 4.467688 0.000000 4.983206 2.109558 5.534895 4.992176 4.716540 3.144738 3.120487 3.582067 4.975213 3.831961 4.557559 5.964850 5.743513 2.285232 3.500789 3.352673 1.086301 3.251695 2.531986 4.081083 3.041975 3.949982 5.077360 5.537774 4.734308 6.934544 6.261745 5.882346 6.654171 3.490814 4.504044 2.833930 4.389932 0.000000 8.095445 2.116974 5.479364 5.205587 5.232781 5.843163 4.803146 5.873476 6.473571 5.565191 7.248183 7.804334 7.804884 3.364452 5.922728 2.278684 3.253824 1.085700 5.957771 5.003691 4.996584 6.715802 5.887607 6.818475 6.571805 8.364231 8.510958 7.402536 8.870179 6.590356 6.635851 5.163126 2.793557 4.173300 0.000000 C13H17NO4 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 0 234.14339999999987 AuxInfo=1/0/N:15,9,12,8,13,16,18,17,10,14,6,11,7,5,1,3,4,2/E:(16,17)/CRV:6.3,7.3,8.3,10.3,12.3,15.1,16.1,17.1/rA:35O1OO1O1NCCCCCC3CCC3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s8;s5s7;s1s6;s9;s11s12;s7;s10;s14;s2s14;s2s16;s6;s7;s8;s8;s9;s9;s10;s12;s12;s13;s13;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5421331 0.3411507 0.2739389 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= 10153 NPrTT= 51789 LenC2= 9397 LenP2D= 31167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.09D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 212 212 212 212 212 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -859.575653547969 -859.032923955927 0.542729592042 -857.282987102498 1.749936853429 -859.811008447292 -2.528021344794 -859.873737668674 -0.062729221382 -859.867545997568 0.006191671106 -860.012820978060 -0.145274980492 -860.036485215140 -0.023664237080 -860.037551391044 -0.001066175903 -860.037698918783 -0.000147527740 -860.037720256046 -0.000021337262 -860.037740020934 -0.000019764889 -860.037745527520 -0.000005506586 -860.037746817541 -0.000001290021 -860.038072625235 -0.000325807694 -860.038072894827 -0.000000269592 -860.038072511622 0.000000383206 -860.038072938381 -0.000000426759 -860.038073184886 -0.000000246505 -860.038073189843 -0.000000004957 -860.038073190001 -0.000000000158 -860.038073190071 -0.000000000070 -860.038073190093 -0.000000000022 -860.038073190 23 8.560400547776e+02 -4.801102294067e+03 1.688240313224e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 939524096 MDV= 674738650 LenX= 674738650 LenY= 674692413 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= 23005 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605902. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.85D-15 1.00D-09 XBig12= 2.56D+02 7.00D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.85D-15 1.00D-09 XBig12= 3.38D+02 7.10D+00. 105 vectors produced by pass 2 Test12= 9.85D-15 1.00D-09 XBig12= 5.74D-01 8.45D-02. 105 vectors produced by pass 3 Test12= 9.85D-15 1.00D-09 XBig12= 4.04D-04 1.63D-03. 67 vectors produced by pass 4 Test12= 9.85D-15 1.00D-09 XBig12= 5.01D-08 1.92D-05. 5 vectors produced by pass 5 Test12= 9.85D-15 1.00D-09 XBig12= 6.16D-12 1.40D-07. 3 vectors produced by pass 6 Test12= 9.85D-15 1.00D-09 XBig12= 1.46D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 495 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.139 8.463 138.937 -0.526 4.732 142.443 287.655 18.509 232.851 -21.637 9.871 318.115 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2996.200S Fri Oct 6 07:32:31 2017 -18.84004 -18.81015 -18.80577 -18.76982 -14.20797 -10.00072 -9.97713 -9.96269 -9.96228 -9.94931 -9.93260 -9.93073 -9.91775 -9.91719 -9.91635 -9.91432 -9.91109 -9.90189 -1.11496 -1.02727 -0.96389 -0.96132 -0.80082 -0.76398 -0.74364 -0.70981 -0.68865 -0.67693 -0.64297 -0.62950 -0.57561 -0.55751 -0.54008 -0.53479 -0.52165 -0.49462 -0.47944 -0.47507 -0.46549 -0.44841 -0.43894 -0.42338 -0.42027 -0.41041 -0.40356 -0.39781 -0.39700 -0.38681 -0.37502 -0.37052 -0.36795 -0.35949 -0.35149 -0.34155 -0.33355 -0.33065 -0.32185 -0.31967 -0.29948 -0.29518 -0.29255 -0.27504 -0.25725 -0.25373 -0.24387 -0.21877 -0.20916 -0.13048 -0.08274 -0.04750 0.00515 0.03887 0.05693 0.06523 0.07235 0.07562 0.08873 0.08993 0.09743 0.10181 0.11083 0.11397 0.11852 0.12615 0.12953 0.13957 0.14511 0.14857 0.15174 0.15347 0.16370 0.16613 0.17573 0.18107 0.18644 0.18852 0.19690 0.20349 0.20961 0.21403 0.22603 0.22792 0.23021 0.24144 0.24852 0.26147 0.27018 0.27734 0.27813 0.28076 0.29528 0.30612 0.31097 0.32747 0.33216 0.33670 0.33997 0.34907 0.35598 0.37101 0.37715 0.38806 0.39242 0.39309 0.40291 0.41079 0.43051 0.43287 0.44047 0.45293 0.47147 0.48023 0.48365 0.49487 0.50712 0.50957 0.52401 0.53332 0.54093 0.55455 0.57364 0.58045 0.59725 0.61261 0.61775 0.63175 0.64874 0.66563 0.67909 0.69366 0.72168 0.73483 0.74606 0.76132 0.78679 0.79443 0.81729 0.83083 0.83457 0.84736 0.85990 0.86509 0.87450 0.90926 0.93006 0.93553 0.95138 0.97555 0.99068 1.00813 1.03256 1.07007 1.08171 1.10031 1.10347 1.12001 1.13073 1.13833 1.14209 1.15767 1.17801 1.18585 1.19096 1.22584 1.25112 1.27957 1.30617 1.37143 1.38922 1.40624 1.44398 1.49600 1.61250 1.68652 1.70716 1.73976 22.34536 22.43934 22.46877 22.54261 22.55704 22.60187 22.60968 22.63517 22.64009 22.65744 22.67348 22.68425 22.72666 31.28923 41.45421 41.47292 41.53181 41.55135 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 O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.197890 -0.206335 -0.226688 -0.182060 0.114621 -0.232395 -0.283560 -0.440344 -0.414291 -0.103833 0.128441 -0.388667 -0.512240 0.407797 -0.725792 -0.422353 -0.342785 -0.170538 0.265524 0.294054 0.236960 0.210873 0.206557 0.219764 0.284637 0.220414 0.212473 0.234353 0.248329 0.247012 0.243399 0.251767 0.278894 0.278869 0.265035 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N C C C C C C C C C C C C C -0.197890 -0.206335 -0.226688 -0.182060 0.114621 0.033129 0.010494 0.007489 0.012030 0.180804 0.128441 0.044220 -0.029558 0.407797 0.016386 -0.143458 -0.063916 0.094496 0.00000 9.20073364e-01 -1.25759976e+00 -2.15833488e-01 1.66138580e+02 8.46285181e+00 1.38936909e+02 -5.25926816e-01 4.73193856e+00 1.42442812e+02 -10.2236 -2.0664 -0.0011 -0.0011 -0.0007 11.9654 38.1287 46.8781 49.4497 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.0459 46.8172 48.3818 54.9354 74.8756 87.8364 110.9923 111.3835 159.7861 193.2678 207.1038 237.7357 254.2819 286.0009 305.9499 340.6653 357.3373 418.0585 441.0686 458.9476 498.7853 500.5457 570.9599 590.5182 610.6931 647.6785 656.4948 684.2190 727.5662 744.2996 758.2983 786.1838 790.0244 813.4516 842.5423 850.3086 861.1781 870.3681 894.0558 923.1002 962.8443 973.3493 984.5454 992.5678 1032.1877 1044.5255 1053.7532 1067.3018 1085.5698 1104.8517 1114.7760 1126.8584 1140.0341 1150.3277 1204.0205 1212.4384 1226.1832 1238.6235 1242.3317 1252.1296 1263.1273 1265.1470 1288.0331 1290.3584 1301.7652 1333.6123 1334.3939 1339.1833 1346.2902 1352.5805 1391.6216 1400.1631 1420.1475 1450.6063 1462.0688 1470.9123 1472.4462 1473.6654 1476.3998 1476.8239 1574.5448 1618.4258 2967.1570 2982.0824 2984.0822 2985.8394 3006.0208 3012.4106 3020.9608 3030.7227 3041.1047 3048.1073 3055.4896 3073.6550 3103.4553 3115.7699 3217.5634 3252.0787 3272.1552 5.7264 10.8563 5.0689 4.4832 4.7770 6.0948 4.5011 3.9219 3.7292 4.0895 1.1175 3.2014 3.5784 3.7077 3.4920 1.9506 4.7199 3.5403 3.1910 4.9482 4.6203 2.9180 2.8272 3.8902 4.1777 3.4150 4.4455 3.0629 1.3434 2.2517 2.7436 2.0623 3.2761 1.8600 2.5581 4.3502 2.6773 1.4805 2.1983 1.7622 3.0909 2.9547 2.1987 2.6530 1.9335 2.0611 1.9613 1.7149 1.5461 1.6045 2.6913 1.6128 2.2121 2.1053 1.4940 3.0970 1.4227 1.9604 1.4056 1.3017 1.5732 1.5675 1.4507 1.3438 1.3537 1.3896 1.6575 1.4674 1.4860 1.4281 1.5148 2.0672 3.7676 1.0966 1.0823 1.0506 1.0783 1.0936 1.1840 3.0260 5.5358 8.9607 1.0656 1.0667 1.0601 1.0622 1.0375 1.0813 1.0837 1.0847 1.0960 1.0998 1.1021 1.0962 1.0994 1.1006 1.0943 1.0986 1.1072 0.0049 0.0140 0.0070 0.0080 0.0158 0.0277 0.0327 0.0287 0.0561 0.0900 0.0282 0.1066 0.1363 0.1787 0.1926 0.1334 0.3551 0.3646 0.3657 0.6141 0.6773 0.4307 0.5430 0.7993 0.9180 0.8440 1.1288 0.8449 0.4190 0.7349 0.9295 0.7510 1.2047 0.7251 1.0699 1.8532 1.1698 0.6608 1.0353 0.8847 1.6883 1.6493 1.2557 1.5399 1.2137 1.3249 1.2832 1.1510 1.0735 1.1540 1.9706 1.2066 1.6939 1.6414 1.2761 2.6823 1.2603 1.7721 1.2781 1.2024 1.4789 1.4782 1.4180 1.3183 1.3515 1.4562 1.7389 1.5505 1.5869 1.5394 1.7284 2.3878 4.4769 1.3596 1.3631 1.3393 1.3774 1.3993 1.5205 3.8885 8.0861 13.8286 5.5275 5.5891 5.5620 5.5792 5.5235 5.7814 5.8273 5.8700 5.9720 6.0203 6.0624 6.1018 6.2385 6.2954 6.6749 6.8457 6.9845 2.2312 0.1643 2.8562 0.4692 3.9862 0.2757 2.1340 1.3098 1.3934 0.7686 0.0720 1.0216 2.1346 1.5186 0.8793 0.9969 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