Gaussian 09 GINC-KIMIK2131 CBGUSER 000010106 EM64L-G09RevD.01 17-Apr-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 136.1064 0 1 AuxInfo=1/0/N:10,11,9,6,7,4,5,8,3,2,1/E:(1,2)(4,5)(6,7)/rA:29OCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;s3s4;s3s5;s2;s3;s8;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25410.inp" -scrdir="/scratch/" chk=000010106.chk nprocshared=8 mem=31GB #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 000010106 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 4 5 8 6 7 9 6 12 13 7 14 15 16 17 18 19 10 11 20 21 22 23 24 25 26 27 28 29 1.448 1.448 1.533 1.5331 1.5108 1.533 1.5331 1.5109 1.5301 1.0948 1.0933 1.5301 1.0961 1.0945 1.0963 1.0944 1.0944 1.0962 1.5328 1.5328 1.0978 1.0942 1.0954 1.0955 1.0948 1.0957 1.0945 1.0939 1.0964 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 4 4 5 1 1 1 6 6 7 2 2 2 6 6 12 2 2 2 7 7 14 3 3 3 4 4 16 3 3 3 5 5 18 2 2 2 10 10 11 3 3 3 21 21 22 8 8 8 24 24 25 8 8 8 27 27 28 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 4 5 8 5 8 8 6 7 9 7 9 9 6 12 13 12 13 13 7 14 15 14 15 15 4 16 17 16 17 17 5 18 19 18 19 19 10 11 20 11 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 96.9072 101.3953 101.4003 112.5596 110.2629 114.8163 114.801 101.4041 101.3967 112.5588 110.2585 114.8119 114.8058 101.9981 112.8384 113.7234 112.0872 108.2899 107.8175 102.0015 111.6046 113.2131 109.2563 112.4388 108.2317 101.998 111.3105 113.0016 109.3502 112.8902 108.2049 101.9942 112.9572 111.4269 112.8537 109.3162 108.209 111.1433 111.1453 108.9606 109.9688 108.7695 106.7191 111.3822 110.8428 110.8429 108.6485 108.6465 106.3093 112.0247 110.2343 111.3438 107.4431 108.2892 107.3095 112.7433 109.7231 111.8458 106.6748 108.553 107.014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 2 2 2 1 1 1 5 5 5 8 8 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 5 5 5 1 1 1 7 7 7 9 9 9 1 1 1 6 6 6 9 9 9 1 1 1 6 6 6 7 7 7 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 2 2 2 11 11 11 20 20 20 2 2 2 10 10 10 20 20 20 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 4 5 8 6 7 9 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 10 11 20 10 11 20 10 11 20 4 16 17 4 16 17 4 16 17 5 18 19 5 18 19 5 18 19 21 22 23 21 22 23 21 22 23 3 16 17 3 16 17 3 16 17 3 18 19 3 18 19 3 18 19 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 56.8283 -56.8152 -179.9858 -56.8114 56.829 -179.9972 -34.5981 -155.037 81.7511 72.2207 -48.2182 -171.4301 -156.2241 83.3369 -39.8749 34.56 -81.9804 155.609 -72.2555 171.2041 48.7935 156.1813 39.6409 -82.7697 -176.7403 -53.9087 63.4155 -61.4114 61.4203 178.7444 67.9347 -169.2336 -51.9095 34.5523 -81.9674 156.0333 -72.2651 171.2152 49.2159 156.181 39.6613 -82.338 -34.5923 -156.0046 81.9363 72.23 -49.1822 -171.2413 -156.2129 82.3749 -39.6842 179.9885 -58.9132 58.8926 64.6516 -174.25 -56.4443 -64.6884 56.41 174.2157 0.0271 117.9586 -121.5308 120.9891 -121.0794 -0.5688 -120.2003 -2.2688 118.2417 0.019 121.5028 -118.029 118.2482 -120.268 0.2002 -121.5656 -0.0818 120.3864 62.8734 -177.5401 -58.5609 -60.6334 58.9531 177.9324 -177.1688 -57.5823 61.3969 -69.2749 171.9871 53.3921 54.2307 -64.5074 176.8976 172.0443 53.3062 -65.2888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 5132 LenP2D= 18105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.00D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00330 0.00335 0.00402 0.00585 0.00622 0.00781 0.02296 0.02512 0.03087 0.03505 0.03626 0.03774 0.03956 0.04528 0.04784 0.05026 0.05176 0.05270 0.05392 0.05455 0.05576 0.05594 0.05615 0.05734 0.05745 0.05770 0.05901 0.06676 0.06717 0.06719 0.06933 0.07709 0.08400 0.08737 0.09043 0.10477 0.12267 0.13419 0.13664 0.15834 0.15954 0.16000 0.16000 0.16000 0.16000 0.16015 0.16024 0.16264 0.17283 0.17529 0.18351 0.19818 0.26251 0.26314 0.26815 0.28557 0.29171 0.29218 0.29369 0.31258 0.31725 0.32369 0.33816 0.33988 0.34099 0.34109 0.34130 0.34172 0.34194 0.34207 0.34245 0.34274 0.34277 0.34292 0.34307 0.34311 0.34315 0.34369 0.34557 0.35559 0.36399 RFO step: Lambda=-9.97481893D-07. 1 2 3 0.00150678 0.00000147 0.00000000 0.00000147 0.00000082 0.00000082 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 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 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 2.84323 2.83780 2.95495 2.95845 2.90831 2.95145 2.95109 2.87305 2.96335 2.08631 2.08411 2.96076 2.08735 2.08666 2.08614 2.08751 2.08769 2.08618 2.92701 2.92273 2.09859 2.08894 2.08675 2.08667 2.09107 2.08885 2.08872 2.09125 2.08953 2.08428 1.68586 1.77562 1.76848 1.91134 1.88678 2.06542 2.01728 1.77200 1.77148 1.91784 1.89764 2.03359 2.03452 1.78662 1.95351 1.93270 1.96684 1.93651 1.88736 1.79072 1.92012 1.95878 1.94043 1.96634 1.88699 1.79118 1.91859 1.95582 1.93863 1.97081 1.88812 1.78775 1.95706 1.91764 1.97184 1.94081 1.88795 1.93806 1.96798 1.84828 1.94100 1.88570 1.87753 1.92944 1.93182 1.93205 1.88905 1.88889 1.89123 1.93802 1.92461 1.95285 1.87750 1.88651 1.88170 1.94665 1.92385 1.92975 1.87484 1.88908 1.89803 0.97051 -0.97424 -3.11331 -0.97480 0.98133 -3.13793 -0.59046 -2.70109 1.47469 1.26305 -0.84758 -2.95499 -2.68442 1.48813 -0.61927 0.59426 -1.47197 2.70943 -1.26421 2.95275 0.85096 2.65837 0.59215 -1.50964 3.12825 -0.96324 1.08548 -1.13267 1.05902 3.10774 1.14522 -2.94627 -0.89754 0.60587 -1.45783 2.72515 -1.25285 2.96663 0.86642 2.68840 0.62470 -1.47551 -0.60690 -2.72595 1.45707 1.25218 -0.86687 -2.96704 -2.68955 1.47459 -0.62558 3.13934 -1.05091 1.04646 1.13735 -3.05290 -0.95553 -1.14193 0.95100 3.04838 -0.00853 2.04098 -2.11753 2.09288 -2.14080 -0.01613 -2.07098 -0.02147 2.10321 0.00638 2.11526 -2.04113 2.05823 -2.11608 0.01073 -2.10360 0.00528 2.13208 1.12187 -3.08194 -0.98770 -1.08481 0.99457 3.08881 -3.14157 -1.06219 1.03205 -1.19463 3.00750 0.90832 0.99548 -1.08559 3.09842 3.05718 0.97612 -1.12306 0.00016 0.00015 -0.00021 -0.00017 -0.00005 -0.00018 -0.00020 0.00003 0.00015 0.00003 0.00000 0.00012 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00004 -0.00008 0.00004 0.00005 -0.00004 0.00001 0.00000 -0.00002 0.00008 0.00003 -0.00005 0.00000 -0.00002 0.00001 0.00006 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00005 -0.00002 -0.00001 0.00001 0.00001 0.00004 -0.00001 0.00000 -0.00004 0.00001 0.00003 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00004 0.00003 0.00000 0.00001 -0.00007 0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00006 0.00002 0.00005 -0.00004 -0.00003 -0.00007 0.00003 -0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00004 -0.00004 -0.00002 -0.00004 -0.00004 -0.00002 -0.00003 -0.00003 -0.00001 0.00004 0.00001 0.00004 0.00003 0.00001 0.00003 0.00003 0.00001 0.00003 0.00002 -0.00002 -0.00002 0.00000 -0.00004 -0.00004 0.00004 0.00001 0.00000 0.00003 0.00001 0.00004 0.00003 0.00001 0.00004 0.00002 0.00000 0.00003 -0.00003 -0.00004 -0.00001 -0.00004 -0.00005 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00004 0.00000 -0.00002 0.00000 -0.00004 0.00001 0.00004 0.00000 0.00002 0.00005 0.00001 -0.00004 -0.00001 -0.00004 -0.00001 0.00001 -0.00003 0.00003 0.00005 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00003 0.00003 0.00001 -0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00078 0.00074 -0.00057 -0.00061 0.00014 -0.00065 -0.00064 -0.00002 -0.00047 0.00000 -0.00039 -0.00048 -0.00027 0.00001 -0.00023 -0.00005 -0.00003 -0.00023 -0.00001 0.00003 -0.00019 -0.00015 -0.00012 -0.00012 -0.00011 -0.00018 -0.00014 -0.00020 -0.00016 -0.00013 -0.00055 -0.00012 0.00010 0.00008 -0.00007 0.00027 -0.00026 0.00002 -0.00004 -0.00019 0.00017 -0.00003 0.00004 0.00015 0.00021 0.00038 0.00002 -0.00036 -0.00037 0.00020 -0.00003 0.00016 -0.00012 0.00006 -0.00026 0.00013 -0.00007 0.00020 -0.00002 0.00008 -0.00030 0.00009 0.00037 -0.00008 0.00006 -0.00013 -0.00029 -0.00005 0.00029 0.00004 -0.00009 0.00012 -0.00033 0.00056 -0.00011 -0.00017 -0.00002 -0.00003 -0.00024 0.00028 0.00006 -0.00011 -0.00016 0.00002 -0.00010 0.00030 0.00010 0.00033 -0.00044 0.00001 -0.00035 0.00015 0.00023 0.00044 -0.00003 0.00015 0.00008 -0.00048 -0.00070 -0.00063 -0.00044 -0.00066 -0.00059 -0.00063 -0.00085 -0.00079 -0.00027 -0.00023 0.00001 -0.00015 -0.00011 0.00013 -0.00023 -0.00019 0.00005 -0.00126 -0.00119 -0.00141 -0.00119 -0.00112 -0.00134 -0.00130 -0.00122 -0.00144 0.00007 0.00006 0.00035 0.00005 0.00003 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-0.00125 -0.00062 -0.00071 -0.00007 -0.00029 -0.00037 0.00026 -0.00100 -0.00109 -0.00045 -0.00135 -0.00195 -0.00222 -0.00209 -0.00268 -0.00295 -0.00088 -0.00147 -0.00174 -0.00061 -0.00052 0.00028 -0.00015 -0.00007 0.00074 -0.00109 -0.00101 -0.00020 -0.00152 -0.00255 -0.00193 -0.00173 -0.00276 -0.00214 -0.00084 -0.00187 -0.00125 -0.00009 0.00041 -0.00049 0.00041 0.00091 0.00001 -0.00100 -0.00050 -0.00140 0.00124 0.00147 0.00058 0.00196 0.00219 0.00130 0.00080 0.00103 0.00014 0.00129 0.00233 0.00150 0.00188 0.00293 0.00209 0.00099 0.00204 0.00121 -0.00064 -0.00072 -0.00101 -0.00022 -0.00029 -0.00059 0.00014 0.00006 -0.00023 -0.00180 -0.00168 -0.00095 -0.00207 -0.00195 -0.00122 -0.00192 -0.00180 -0.00107 2.84473 2.83928 2.95370 2.95750 2.90814 2.95042 2.94990 2.87313 2.96343 2.08641 2.08400 2.96073 2.08734 2.08664 2.08611 2.08751 2.08768 2.08618 2.92690 2.92261 2.09842 2.08868 2.08684 2.08677 2.09095 2.08883 2.08866 2.09114 2.08970 2.08435 1.68527 1.77513 1.76827 1.91124 1.88771 2.06541 2.01706 1.77177 1.77089 1.91760 1.89856 2.03353 2.03456 1.78677 1.95389 1.93320 1.96720 1.93600 1.88655 1.79101 1.92058 1.95873 1.94019 1.96667 1.88627 1.79156 1.91872 1.95595 1.93832 1.97130 1.88734 1.78800 1.95759 1.91750 1.97235 1.94040 1.88726 1.93822 1.96783 1.84862 1.94055 1.88620 1.87720 1.92982 1.93190 1.93201 1.88921 1.88903 1.89050 1.93830 1.92451 1.95297 1.87736 1.88658 1.88146 1.94727 1.92384 1.93017 1.87443 1.88920 1.89724 0.97131 -0.97422 -3.11287 -0.97473 0.98213 -3.13754 -0.59194 -2.70327 1.47294 1.26143 -0.84990 -2.95689 -2.68539 1.48646 -0.62052 0.59364 -1.47268 2.70936 -1.26450 2.95238 0.85123 2.65737 0.59106 -1.51009 3.12689 -0.96520 1.08326 -1.13476 1.05633 3.10479 1.14434 -2.94775 -0.89929 0.60526 -1.45836 2.72543 -1.25300 2.96656 0.86716 2.68731 0.62369 -1.47571 -0.60842 -2.72849 1.45515 1.25044 -0.86963 -2.96917 -2.69040 1.47272 -0.62683 3.13925 -1.05050 1.04597 1.13776 -3.05199 -0.95551 -1.14293 0.95050 3.04698 -0.00729 2.04245 -2.11695 2.09483 -2.13861 -0.01482 -2.07018 -0.02044 2.10335 0.00766 2.11759 -2.03963 2.06011 -2.11315 0.01282 -2.10261 0.00732 2.13329 1.12123 -3.08266 -0.98871 -1.08502 0.99427 3.08822 -3.14143 -1.06213 1.03181 -1.19643 3.00582 0.90737 0.99341 -1.08754 3.09720 3.05526 0.97431 -1.12413 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000211 0.000044 0.007407 0.001507 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.825388e-06 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 4 5 8 6 7 9 6 12 13 7 14 15 16 17 18 19 10 11 20 21 22 23 24 25 26 27 28 29 1.5046 1.5017 1.5637 1.5655 1.539 1.5618 1.5616 1.5204 1.5681 1.104 1.1029 1.5668 1.1046 1.1042 1.1039 1.1047 1.1048 1.104 1.5489 1.5466 1.1105 1.1054 1.1043 1.1042 1.1065 1.1054 1.1053 1.1066 1.1057 1.103 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 2 1 1 1 4 4 5 1 1 1 6 6 7 2 2 2 6 6 12 2 2 2 7 7 14 3 3 3 4 4 16 3 3 3 5 5 18 2 2 2 10 10 11 3 3 3 21 21 22 8 8 8 24 24 25 8 8 8 27 27 28 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 4 5 8 5 8 8 6 7 9 7 9 9 6 12 13 12 13 13 7 14 15 14 15 15 4 16 17 16 17 17 5 18 19 18 19 19 10 11 20 11 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 96.5924 101.7353 101.3267 109.512 108.1043 118.3399 115.5816 101.5281 101.4985 109.8839 108.7269 116.5163 116.5696 102.3657 111.9281 110.7353 112.6916 110.954 108.1378 102.6005 110.0146 112.2297 111.1785 112.6632 108.1168 102.6271 109.927 112.0601 111.0752 112.919 108.1812 102.4305 112.1314 109.8729 112.9783 111.2 108.1714 111.0428 112.7567 105.8989 111.2112 108.0429 107.5746 110.5488 110.6853 110.6984 108.2346 108.2254 108.3596 111.0406 110.2722 111.8902 107.5731 108.0888 107.8134 111.5346 110.2285 110.5667 107.4202 108.2365 108.7491 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 3 3 3 2 2 2 1 1 1 5 5 5 8 8 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 5 5 5 1 1 1 7 7 7 9 9 9 1 1 1 6 6 6 9 9 9 1 1 1 6 6 6 7 7 7 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 2 2 2 11 11 11 20 20 20 2 2 2 10 10 10 20 20 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 4 5 8 6 7 9 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 10 11 20 10 11 20 10 11 20 4 16 17 4 16 17 4 16 17 5 18 19 5 18 19 5 18 19 21 22 23 21 22 23 21 22 23 3 16 17 3 16 17 3 16 17 3 18 19 3 18 19 3 18 19 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 55.606 -55.8197 -178.3797 -55.8521 56.226 -179.7903 -33.8308 -154.7608 84.4938 72.3673 -48.5628 -169.3082 -153.8062 85.2638 -35.4816 34.0486 -84.3375 155.239 -72.4338 169.1801 48.7566 152.3136 33.9275 -86.496 179.2354 -55.1899 62.1935 -64.8975 60.6773 178.0606 65.6164 -168.8088 -51.4255 34.7138 -83.5277 156.1394 -71.7831 169.9754 49.6424 154.034 35.7925 -84.5405 -34.7728 -156.1852 83.4842 71.7444 -49.668 -169.9986 -154.1001 84.4875 -35.8431 179.8711 -60.2127 59.9579 65.1656 -174.9183 -54.7476 -65.4277 54.4884 174.6591 -0.4887 116.9397 -121.3256 119.913 -122.6587 -0.9239 -118.6583 -1.2299 120.5049 0.3655 121.1953 -116.948 117.928 -121.2422 0.6145 -120.5274 0.3024 122.1592 64.2786 -176.582 -56.5908 -62.1548 56.9846 176.9758 -179.9987 -60.8592 59.1319 -68.4471 172.3168 52.043 57.0366 -62.1995 177.5266 175.1635 55.9274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 136.1064 AuxInfo=1/0/N:10,11,9,6,7,4,5,8,3,2,1/E:(1,2)(4,5)(6,7)/rA:29OCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;s3s4;s3s5;s2;s3;s8;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.448029 0.000000 1.448034 2.167467 0.000000 2.307381 1.532987 2.380472 0.000000 2.307530 1.533073 2.380433 2.515599 0.000000 2.307562 2.380441 1.533028 1.530108 2.944130 0.000000 2.307479 2.380552 1.533078 2.944628 1.530092 2.515568 0.000000 2.461316 1.510846 3.587820 2.564546 2.564399 3.748767 3.748570 0.000000 2.461334 3.587842 1.510876 3.748621 3.748665 2.564543 2.564498 4.885809 0.000000 3.809198 2.510563 4.663797 3.066735 3.132519 4.506664 4.551765 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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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.13238 0.85929 0.94068 0.95397 0.96295 1.23579 1.22525 0.18059 0.41483 0.41092 1.17442 0.81376 0.74797 0.44655 0.86542 0.83137 0.84242 -0.12844 -0.08131 -0.05457 1.17443 0.81382 0.74755 0.43107 0.81020 0.87384 0.84785 -0.06984 -0.03165 -0.03495 1.17422 0.81413 0.72473 0.61797 0.87353 0.93275 0.88933 0.15624 0.25409 0.13085 1.17424 0.81412 0.72585 0.61457 0.86646 0.89279 0.93209 0.13505 0.13946 0.28957 1.17425 0.81412 0.72574 0.61098 0.87253 0.93058 0.88442 0.13043 0.27685 0.13152 1.17425 0.81413 0.72609 0.60797 0.87796 0.87684 0.93248 0.14334 0.11333 0.26927 1.17427 0.81405 0.72430 0.59007 0.86530 0.87153 0.90942 0.07949 0.02648 0.13886 1.17417 0.81425 0.72658 0.70186 0.89625 0.92307 0.92704 0.20055 0.22491 0.23007 1.17421 0.81428 0.72516 0.69594 0.90241 0.91276 0.90935 0.19952 0.21450 0.20233 1.17421 0.81427 0.72470 0.69330 0.92511 0.87589 0.92384 0.23709 0.14616 0.23487 0.52014 0.26267 0.52049 0.23307 0.51897 0.23674 0.52006 0.25664 0.51897 0.23726 0.51937 0.26709 0.51935 0.26914 0.51881 0.23847 0.52067 0.25972 0.51406 0.26538 0.51332 0.25916 0.51328 0.25935 0.51655 0.25426 0.51488 0.26497 0.51778 0.25144 0.51704 0.27936 0.51578 0.27281 0.51257 0.23219 0.2189 1.1770 -1.1855 1.6849 -66.5149 -69.3978 -69.3301 0.1758 -0.8883 1.5460 1.8993 -0.9835 -0.9158 0.1758 -0.8883 1.5460 11.4790 -0.1101 4.8462 4.5809 -0.6674 4.2608 2.4494 2.9327 -0.9318 -0.5099 -1519.2529 -512.9516 -363.2262 6.2594 -19.7122 -7.9101 0.6622 -1.6697 2.2878 -346.0304 -309.6011 -140.8843 -1.6772 -2.9640 4.7707 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 0 136.1064 AuxInfo=1/0/N:10,11,9,6,7,4,5,8,3,2,1/E:(1,2)(4,5)(6,7)/rA:29OCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;s3s4;s3s5;s2;s3;s8;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.504574 0.000000 1.501700 2.244467 0.000000 2.380318 1.563694 2.443193 0.000000 2.374849 1.565543 2.438615 2.533279 0.000000 2.373161 2.440167 1.561838 1.568136 2.978700 0.000000 2.372512 2.444557 1.561647 2.983764 1.566766 2.538548 0.000000 2.485782 1.539011 3.668313 2.664297 2.626824 3.849932 3.826016 0.000000 2.473787 3.654387 1.520354 3.822232 3.818909 2.621271 2.621861 4.930387 0.000000 3.866390 2.545496 4.783528 3.216679 3.174529 4.669198 4.641021 1.548909 6.192310 0.000000 2.950373 2.569463 4.286956 3.208996 3.986725 4.298417 4.909523 1.546640 5.305258 2.554350 0.000000 3.340043 2.225626 3.219149 1.104029 2.703662 2.239123 3.335373 3.159126 4.647498 3.193268 3.911493 0.000000 2.837386 2.209659 3.193329 1.102862 3.500169 2.216373 3.998003 2.798411 4.382882 3.334733 2.800282 1.786970 0.000000 2.822233 2.203345 3.187011 3.495566 1.104577 3.991635 2.219302 2.723166 4.378369 3.253494 4.165251 3.694625 4.348884 0.000000 3.339566 2.231193 3.219325 2.710664 1.104215 3.337807 2.237693 3.131977 4.647563 3.155330 4.543802 2.411759 3.703749 1.788273 0.000000 2.812008 3.179559 2.198472 2.218720 3.987378 1.103935 3.498351 4.401018 2.735921 5.320754 4.477483 2.991299 2.359609 4.941381 4.406817 0.000000 3.339534 3.229228 2.226115 2.242433 3.346153 1.104661 2.723143 4.687271 3.112155 5.287339 5.287335 2.424280 2.980764 4.417364 3.430845 1.788842 0.000000 3.339732 3.232973 2.226912 3.351128 2.242022 2.724450 1.104756 4.668779 3.113398 5.263692 5.776896 3.429002 4.420205 2.987990 2.423519 3.715353 2.441823 0.000000 2.810262 3.184890 2.197627 3.992419 2.219111 3.498014 1.103961 4.364740 2.736157 5.278217 5.446389 4.404255 4.949399 2.365068 2.988834 4.340505 3.713962 1.788830 0.000000 2.690982 2.130309 3.957736 3.557801 2.756881 4.517044 3.918300 1.110527 5.072953 2.167469 2.159307 4.067864 3.820361 2.413650 3.427962 5.111235 5.348239 4.873326 4.181369 0.000000 3.441102 4.415460 2.171002 4.351703 4.350446 2.932374 2.935232 5.811570 1.105421 6.952152 6.273153 5.014697 4.988758 4.990165 5.016191 3.046256 3.035469 3.038889 3.050524 6.003092 0.000000 2.733870 4.026927 2.171852 4.556254 4.023556 3.563241 2.854513 5.140265 1.104263 6.476040 5.570482 5.386428 5.144457 4.314101 4.968679 3.769557 4.077706 3.501089 2.535210 5.041589 1.790327 0.000000 2.731994 4.023636 2.171985 4.026170 4.551106 2.855691 3.563479 5.150580 1.104219 6.488571 5.199004 4.970287 4.318110 5.134928 5.386618 2.537462 3.502968 4.079970 3.768559 5.380820 1.790187 1.790764 0.000000 4.221584 2.843620 4.965982 2.933304 3.617305 4.492610 4.967747 2.203242 6.408479 1.106546 2.834327 2.710948 2.863752 3.978954 3.410289 5.061751 5.026996 5.440308 5.771113 3.099583 7.089330 6.862852 6.626394 0.000000 4.671243 3.504935 5.743501 4.238045 4.151167 5.693069 5.629207 2.192577 7.087264 1.105370 2.780718 4.254569 4.197627 4.033514 4.173985 6.268501 6.363500 6.308841 6.168830 2.510646 7.912265 7.291092 7.323855 1.784622 0.000000 4.187223 2.794812 4.888488 3.544537 2.830106 4.880061 4.388174 2.213003 6.340287 1.105301 3.526700 3.304326 3.950944 2.781210 2.568656 5.701266 5.328381 4.899896 4.970756 2.523573 7.003472 6.569937 6.809012 1.790428 1.786351 0.000000 3.433631 2.914374 4.544959 2.984098 4.415223 4.166146 5.290074 2.207545 5.600625 2.800646 1.106640 3.598881 2.249566 4.811342 4.801182 4.209241 5.098843 6.018729 5.990404 3.096457 6.479695 6.055407 5.398371 2.629821 3.099827 3.838171 0.000000 3.916046 3.518682 5.316520 4.254130 4.790996 5.397866 5.832856 2.190289 6.293846 2.821527 1.105731 4.851722 3.821730 4.776511 5.308479 5.575783 6.373555 6.732410 6.279745 2.468503 7.295278 6.453699 6.177707 3.222516 2.594725 3.821715 1.783244 0.000000 2.543173 2.770501 3.943081 3.444613 4.195538 4.159879 4.803962 2.192517 4.691442 3.514753 1.102951 4.356959 3.066055 4.376039 4.946235 4.178431 5.234784 5.741162 5.227209 2.528020 5.722916 4.889653 4.450238 3.829887 3.807413 4.376614 1.790275 1.795310 0.000000 1.9899356 0.8151189 0.7542044 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 5121 LenP2D= 17969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.04D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -466.128648236413 -466.226182912359 -0.097534675946 -466.432842848955 -0.206659936596 -466.434281451724 -0.001438602770 -466.438409883593 -0.004128431869 -466.438517747496 -0.000107863903 -466.438522687426 -0.000004939930 -466.438717857489 -0.000195170063 -466.438718083533 -0.000000226044 -466.438718097505 -0.000000013972 -466.438718130979 -0.000000033474 -466.438718131510 -0.000000000531 -466.438718131598 -0.000000000088 -466.438718131611 -0.000000000013 -466.438718132 14 4.648054642406e+02 -2.492821813803e+03 8.577594956390e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255334. IVT= 84600 IEndB= 84600 NGot= 4160749568 MDV= 4103082423 LenX= 4103082423 LenY= 4103060666 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.61186035e-02 4.63086645e-01 -4.66409600e-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 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003250927 -0.027847158 0.031489470 -0.025795147 0.006982029 -0.004916192 0.032426495 -0.002157732 -0.002217678 -0.003607005 0.005504909 -0.018180200 -0.004738296 0.015058004 -0.003103176 0.009328342 -0.000517824 -0.012376912 0.010427137 0.012036492 -0.001348143 -0.006653405 -0.011858858 -0.000004799 -0.002970896 -0.005952193 0.006728260 -0.001812349 0.004268021 0.003302399 -0.005710885 -0.004882790 0.006751220 -0.003186117 0.004352832 -0.003291094 -0.008156181 -0.002270849 0.002577541 -0.006672998 0.000161322 0.003406822 -0.003281645 0.003784027 -0.003752243 0.005462867 -0.004020665 0.000973830 0.004737126 0.003198541 -0.003529668 0.004616074 0.002787146 -0.004046721 0.005946489 -0.001788153 0.003235724 0.001527219 0.004494465 0.006641012 0.004160012 0.002642187 -0.003467759 0.001682968 0.003282254 0.006031296 0.000259443 -0.006266462 -0.003019442 0.000847703 -0.002333500 -0.006165934 -0.005865411 -0.001156653 0.002128397 0.000885826 0.007425212 -0.000765556 0.000548933 -0.001788864 -0.007242188 -0.006804178 -0.000962850 0.002466011 0.005648806 -0.002172889 0.001695726 0.032426495 0.008308456 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -466.450572903374 -466.450593421677 -0.000020518303 -466.450590341031 0.000003080646 -466.450595666104 -0.000005325073 -466.450595769088 -0.000000102983 -466.450595770290 -0.000000001202 -466.450595770396 -0.000000000106 -466.450595770407 -0.000000000011 -466.450595770 8 4.639497908190e+02 -2.465626169827e+03 8.447569875709e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255334. IVT= 84600 IEndB= 84600 NGot= 4160749568 MDV= 4103082423 LenX= 4103082423 LenY= 4103060666 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= 10731 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 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 -18.741988 -9.944177 -9.940005 -9.897096 -9.889089 -9.888983 -9.888288 -9.887709 -9.880302 -9.879640 -9.869472 -0.926924 -0.726197 -0.714068 -0.672628 -0.669399 -0.605851 -0.600955 -0.545485 -0.531028 -0.485723 -0.470537 -0.427272 -0.414981 -0.407231 -0.389378 -0.376028 -0.357920 -0.354898 -0.349727 -0.346914 -0.332866 -0.324785 -0.310266 -0.301807 -0.291517 -0.288660 -0.281853 -0.277925 -0.271597 -0.257728 -0.248366 -0.194240 0.060376 0.067208 0.090253 0.106798 0.110185 0.112512 0.122261 0.122429 0.126461 0.130272 0.135932 0.140825 0.151382 0.162916 0.164206 0.172350 0.180115 0.181259 0.190003 0.194171 0.196004 0.208545 0.214112 0.217119 0.218143 0.227813 0.233749 0.260211 0.264428 0.278411 0.286101 0.295948 0.302343 0.313436 0.317026 0.332874 0.343076 0.346272 0.348957 0.367111 0.386248 0.392489 0.394675 0.404503 0.411700 0.414389 0.447717 0.458257 0.470859 0.481648 0.496640 0.500348 0.531725 0.560964 0.582608 0.603797 0.645946 0.676879 0.735938 0.747464 0.754425 0.839582 0.875821 0.902992 0.911327 0.952766 0.956272 0.992650 1.007098 1.014273 1.035542 1.061163 1.077059 1.078767 1.096467 1.116481 1.124715 1.135573 1.158941 1.172449 1.180461 1.188912 1.203075 1.217513 1.268088 1.292325 1.305731 1.351438 1.392561 1.501841 1.528580 1.797918 22.444187 22.571860 22.600901 22.615740 22.642932 22.654752 22.660425 22.694645 22.703105 22.705797 41.600280 29.117484 15.959768 15.959312 15.958467 15.956984 15.957160 15.956718 15.956792 15.955463 15.956905 15.956770 2.219914 1.450879 1.644206 1.405577 1.387141 1.347277 1.453232 1.346751 1.411246 1.472791 1.478567 1.015697 1.079231 1.040579 1.088911 1.139046 1.041593 1.104766 1.076680 1.100095 1.026336 1.079866 1.190478 1.368525 1.261053 1.432239 1.385376 1.199614 1.499419 1.876518 1.354558 2.304913 1.419481 1.322301 1.079168 1.346758 1.297503 1.292209 1.404062 1.174074 1.159180 1.340342 1.080284 1.147377 1.069903 1.124994 0.949999 1.040175 1.253397 1.187401 1.213285 1.314808 1.338007 1.154155 1.204281 1.302618 1.337150 1.148027 1.263689 1.333238 1.381360 1.163851 1.511593 1.801152 1.528347 1.292063 1.602230 1.453669 1.663009 1.928009 1.593972 2.111182 1.780739 2.116977 2.704690 1.845498 2.234979 1.883100 2.380511 2.249935 2.053585 2.708311 2.015185 2.183036 1.882634 1.872487 1.866661 1.768066 1.973939 2.108068 1.574753 2.182691 2.413281 2.822277 2.958802 3.006745 2.857367 2.987519 3.090576 3.057450 3.125298 3.041114 2.767324 2.835950 2.710930 2.656239 2.700741 2.616016 2.644530 2.639863 2.728294 2.784921 2.859171 2.675384 2.799504 2.783783 2.749901 2.786440 2.705383 3.162412 2.886768 2.900822 3.161256 5.455835 57.420471 57.414735 57.405362 57.413607 57.396445 57.393361 57.389788 57.383933 57.378337 57.387565 105.842348 4.639497908190D+02 PT611.900S 2017-04-17T04:25:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.316654 0.542420 0.437664 -0.567847 -0.584189 -0.551430 -0.535663 -0.193769 -0.818754 -0.750475 -0.749444 0.217192 0.246436 0.244281 0.223297 0.243767 0.213541 0.211510 0.242712 0.219601 0.220560 0.227516 0.227364 0.229192 0.220150 0.230779 0.203592 0.211408 0.255242 0.00000 -9.88898 -9.88829 -9.88771 -9.88030 -9.87964 -9.86947 -0.92692 -0.72620 -0.71407 -0.67263 -0.66940 -0.60585 -0.60095 -0.54549 -0.53103 -0.48572 -0.47054 -0.42727 -0.41498 -0.40723 -0.38938 -0.37603 -0.35792 -0.35490 -0.34973 -0.34691 -0.33287 -0.32478 -0.31027 -0.30181 -0.29152 -0.28866 -0.28185 -0.27792 -0.27160 -0.25773 -0.24837 -0.19424 0.06038 0.06721 0.09025 0.10680 0.11018 0.11251 0.12226 0.12243 0.12646 0.13027 0.13593 0.14083 0.15138 0.16292 0.16421 0.17235 0.18012 0.18126 0.19000 0.19417 0.19600 0.20854 0.21411 0.21712 0.21814 0.22781 0.23375 0.26021 0.26443 0.27841 0.28610 0.29595 0.30234 0.31344 0.31703 0.33287 0.34308 0.34627 0.34896 0.36711 0.38625 0.39249 0.39468 0.40450 0.41170 0.41439 0.44772 0.45826 0.47086 0.48165 0.49664 0.50035 0.53173 0.56096 0.58261 0.60380 0.64595 0.67688 0.73594 0.74746 0.75442 0.83958 0.87582 0.90299 0.91133 0.95277 0.95627 0.99265 1.00710 1.01427 1.03554 1.06116 1.07706 1.07877 1.09647 1.11648 1.12471 1.13557 1.15894 1.17245 1.18046 1.18891 1.20307 1.21751 1.26809 1.29233 1.30573 1.35144 1.39256 1.50184 1.52858 1.79792 22.44419 22.57186 22.60090 22.61574 22.64293 22.65475 22.66043 22.69464 22.70310 22.70580 41.60028 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 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 -18.74199 -9.94418 -9.94000 -9.89710 -9.88909 -9.88898 -9.88829 -9.88771 -9.88030 -9.87964 -9.86947 -0.92692 -0.72620 -0.71407 -0.67263 -0.66940 -0.60585 -0.60095 -0.54549 -0.53103 -0.48572 -0.47054 -0.42727 -0.41498 -0.40723 -0.38938 -0.37603 -0.35792 -0.35490 -0.34973 -0.34691 -0.33287 -0.32478 -0.31027 -0.30181 -0.29152 -0.28866 -0.28185 -0.27792 -0.27160 -0.25773 -0.24837 -0.19424 0.06038 0.06721 0.09025 0.10680 0.11018 0.11251 0.12226 0.12243 0.12646 0.13027 0.13593 0.14083 0.15138 0.16292 0.16421 0.17235 0.18012 0.18126 0.19000 0.19417 0.19600 0.20854 0.21411 0.21712 0.21814 0.22781 0.23375 0.26021 0.26443 0.27841 0.28610 0.29595 0.30234 0.31344 0.31703 0.33287 0.34308 0.34627 0.34896 0.36711 0.38625 0.39249 0.39468 0.40450 0.41170 0.41439 0.44772 0.45826 0.47086 0.48165 0.49664 0.50035 0.53173 0.56096 0.58261 0.60380 0.64595 0.67688 0.73594 0.74746 0.75442 0.83958 0.87582 0.90299 0.91133 0.95277 0.95627 0.99265 1.00710 1.01427 1.03554 1.06116 1.07706 1.07877 1.09647 1.11648 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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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.13251 0.85919 0.94816 0.96596 0.94538 1.22059 1.20658 0.20783 0.42531 0.42068 1.17456 0.81376 0.74519 0.49284 0.84211 0.81399 0.82370 -0.09861 -0.05752 -0.03503 1.17455 0.81383 0.74580 0.46453 0.78638 0.85991 0.83744 -0.05209 -0.02103 -0.02325 1.17430 0.81417 0.72387 0.63806 0.85699 0.92546 0.87638 0.15784 0.23613 0.12907 1.17431 0.81415 0.72501 0.63459 0.85054 0.87876 0.92546 0.14323 0.13359 0.25840 1.17432 0.81416 0.72540 0.62878 0.85682 0.92555 0.87036 0.13560 0.25074 0.12398 1.17432 0.81416 0.72519 0.62822 0.86292 0.86350 0.92676 0.14733 0.11210 0.24766 1.17432 0.81408 0.72261 0.60643 0.85149 0.86468 0.90229 0.07202 0.03032 0.14171 1.17420 0.81428 0.72506 0.71509 0.89168 0.91740 0.92049 0.19838 0.22285 0.22555 1.17425 0.81431 0.72349 0.70374 0.89433 0.90444 0.90501 0.19445 0.21086 0.20683 1.17425 0.81430 0.72374 0.70165 0.92143 0.86780 0.91674 0.23268 0.14674 0.22701 0.51576 0.27770 0.51619 0.24729 0.51528 0.24961 0.51577 0.27487 0.51520 0.25045 0.51484 0.28419 0.51482 0.28540 0.51517 0.25059 0.51506 0.27578 0.50948 0.27726 0.50924 0.26364 0.50922 0.26372 0.51165 0.26946 0.51096 0.27219 0.51336 0.25848 0.51159 0.29170 0.51135 0.28142 0.50858 0.23830 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 O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.332197 0.485001 0.413947 -0.532271 -0.538048 -0.505722 -0.502173 -0.179935 -0.804971 -0.731723 -0.726326 0.206541 0.236525 0.235107 0.209358 0.234347 0.200966 0.199778 0.234238 0.209167 0.213259 0.227124 0.227058 0.218897 0.216853 0.228157 0.196706 0.207223 0.253113 0.00000 1.12558261e-01 4.70060652e-01 -4.69042876e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2861 1.1948 -1.1922 1.7119 -65.9382 -69.6663 -69.6199 0.0972 -0.9089 1.3049 2.4699 -1.2582 -1.2117 0.0972 -0.9089 1.3049 12.5488 -0.0292 6.7654 4.4953 -1.0409 5.0915 2.4988 3.2696 -0.5997 -0.4804 -1572.7689 -533.7817 -381.3334 7.8368 -15.7268 -9.7481 4.9244 4.8325 5.9320 -357.4892 -320.5219 -147.1001 0.2723 -1.9308 4.8878 0 -466.4505958 8.14E-9 1.155E-4 1.8363096,-0.9354219,-0.9008877,0.072275,-0.6757695,0.970182 C01 [X(C10H18O1)] 0.1125583 0.4700607 -0.4690429 @ -0.000038671 -0.000185973 0.000225229 -0.000005244 0.000261124 -0.000361967 0.000111400 0.000310023 -0.000314067 -0.000163994 0.000009881 0.000355615 -0.000122839 -0.000245386 0.000002296 0.000077551 0.000013749 0.000271608 0.000028519 -0.000290622 -0.000075353 0.000053335 0.000193330 0.000044202 0.000111751 0.000137931 -0.000147592 0.000066386 -0.000086960 -0.000075205 0.000110343 0.000141742 -0.000176529 -0.000057425 -0.000051943 -0.000068740 0.000027315 -0.000001672 -0.000056587 0.000010263 0.000078589 -0.000011264 -0.000039965 0.000013050 0.000035420 0.000007706 -0.000006520 -0.000047879 0.000049468 -0.000067162 -0.000017703 0.000053026 0.000032913 0.000063856 -0.000000188 0.000032653 0.000006161 -0.000033225 -0.000063063 -0.000020123 -0.000067558 -0.000021620 0.000033841 -0.000002346 -0.000052293 0.000062579 -0.000006618 -0.000054027 0.000073041 -0.000016124 0.000007944 0.000029881 -0.000009470 0.000010917 0.000004020 -0.000027408 0.000006904 -0.000004522 -0.000042885 -0.000027763 0.000044821 -0.000046351 -0.000045785 0.000067350 -0.000026753 -0.000049963 0.000057608 136.1064 AuxInfo=1/0/N:10,11,9,6,7,4,5,8,3,2,1/E:(1,2)(4,5)(6,7)/rA:29OCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;s3s4;s3s5;s2;s3;s8;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2195 CBGUSER 000010106 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:10,11,9,6,7,4,5,8,3,2,1/E:(1,2)(4,5)(6,7)/rA:29OCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;s3s4;s3s5;s2;s3;s8;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-98904.inp" -scrdir="/scratch/" chk=000010106-Freq.chk nprocshared=24 mem=100GB #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 000010106 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000623 0.000132 0.024896 0.008072 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.682735e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 690.4688093929 146 336 146 43 43 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 29 29 29 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 0 136.1064 AuxInfo=1/0/N:10,11,9,6,7,4,5,8,3,2,1/E:(1,2)(4,5)(6,7)/rA:29OCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;s3s4;s3s5;s2;s3;s8;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.504574 0.000000 1.501699 2.244467 0.000000 2.380318 1.563695 2.443193 0.000000 2.374849 1.565543 2.438615 2.533280 0.000000 2.373160 2.440167 1.561838 1.568135 2.978700 0.000000 2.372512 2.444557 1.561647 2.983764 1.566766 2.538548 0.000000 2.485782 1.539011 3.668313 2.664297 2.626824 3.849932 3.826017 0.000000 2.473787 3.654388 1.520354 3.822232 3.818909 2.621271 2.621861 4.930387 0.000000 3.866391 2.545496 4.783528 3.216679 3.174529 4.669198 4.641021 1.548910 6.192311 0.000000 2.950373 2.569462 4.286956 3.208996 3.986725 4.298416 4.909523 1.546639 5.305258 2.554350 0.000000 3.340042 2.225626 3.219149 1.104028 2.703662 2.239123 3.335373 3.159126 4.647498 3.193268 3.911492 0.000000 2.837386 2.209659 3.193329 1.102862 3.500169 2.216372 3.998002 2.798411 4.382882 3.334733 2.800281 1.786970 0.000000 2.822233 2.203345 3.187010 3.495566 1.104576 3.991634 2.219302 2.723166 4.378369 3.253494 4.165251 3.694624 4.348883 0.000000 3.339566 2.231193 3.219326 2.710664 1.104215 3.337808 2.237693 3.131978 4.647564 3.155330 4.543802 2.411759 3.703749 1.788273 0.000000 2.812008 3.179560 2.198473 2.218720 3.987378 1.103936 3.498351 4.401018 2.735922 5.320755 4.477483 2.991299 2.359609 4.941381 4.406818 0.000000 3.339533 3.229229 2.226115 2.242433 3.346153 1.104662 2.723142 4.687271 3.112155 5.287339 5.287335 2.424280 2.980764 4.417364 3.430845 1.788843 0.000000 3.339732 3.232973 2.226911 3.351128 2.242022 2.724450 1.104755 4.668779 3.113398 5.263692 5.776895 3.429002 4.420204 2.987990 2.423520 3.715353 2.441823 0.000000 2.810262 3.184890 2.197627 3.992419 2.219112 3.498014 1.103962 4.364740 2.736157 5.278217 5.446389 4.404255 4.949399 2.365069 2.988835 4.340505 3.713962 1.788829 0.000000 2.690982 2.130308 3.957735 3.557801 2.756880 4.517043 3.918300 1.110526 5.072953 2.167469 2.159307 4.067863 3.820361 2.413650 3.427961 5.111235 5.348239 4.873325 4.181369 0.000000 3.441102 4.415460 2.171002 4.351703 4.350446 2.932374 2.935232 5.811570 1.105420 6.952152 6.273153 5.014696 4.988758 4.990164 5.016192 3.046256 3.035468 3.038889 3.050524 6.003091 0.000000 2.733871 4.026927 2.171853 4.556255 4.023556 3.563242 2.854514 5.140265 1.104263 6.476041 5.570482 5.386429 5.144458 4.314102 4.968680 3.769557 4.077707 3.501089 2.535210 5.041589 1.790327 0.000000 2.731993 4.023636 2.171985 4.026170 4.551106 2.855690 3.563479 5.150579 1.104219 6.488571 5.199004 4.970286 4.318110 5.134928 5.386619 2.537462 3.502968 4.079970 3.768558 5.380819 1.790187 1.790764 0.000000 4.221584 2.843620 4.965982 2.933305 3.617305 4.492610 4.967747 2.203242 6.408480 1.106545 2.834326 2.710948 2.863752 3.978954 3.410289 5.061751 5.026996 5.440308 5.771113 3.099582 7.089330 6.862853 6.626394 0.000000 4.671243 3.504935 5.743501 4.238045 4.151166 5.693068 5.629207 2.192577 7.087265 1.105369 2.780718 4.254569 4.197626 4.033514 4.173985 6.268501 6.363501 6.308841 6.168831 2.510646 7.912265 7.291092 7.323854 1.784621 0.000000 4.187223 2.794811 4.888488 3.544537 2.830106 4.880060 4.388174 2.213004 6.340287 1.105301 3.526700 3.304326 3.950944 2.781210 2.568656 5.701266 5.328381 4.899895 4.970756 2.523573 7.003472 6.569938 6.809012 1.790428 1.786351 0.000000 3.433631 2.914374 4.544959 2.984098 4.415222 4.166146 5.290074 2.207545 5.600625 2.800646 1.106639 3.598880 2.249566 4.811342 4.801182 4.209241 5.098844 6.018729 5.990404 3.096456 6.479695 6.055407 5.398370 2.629820 3.099827 3.838171 0.000000 3.916047 3.518682 5.316520 4.254131 4.790997 5.397866 5.832856 2.190289 6.293847 2.821527 1.105732 4.851722 3.821730 4.776511 5.308479 5.575783 6.373555 6.732410 6.279746 2.468504 7.295278 6.453700 6.177707 3.222516 2.594725 3.821716 1.783243 0.000000 2.543174 2.770500 3.943081 3.444613 4.195538 4.159879 4.803962 2.192516 4.691442 3.514752 1.102951 4.356958 3.066055 4.376039 4.946235 4.178431 5.234784 5.741161 5.227209 2.528019 5.722916 4.889653 4.450238 3.829886 3.807412 4.376614 1.790274 1.795310 0.000000 C10H18O 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 0 136.1064 AuxInfo=1/0/N:10,11,9,6,7,4,5,8,3,2,1/E:(1,2)(4,5)(6,7)/rA:29OCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;s3s4;s3s5;s2;s3;s8;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9899357 0.8151189 0.7542044 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= 5253 NPrTT= 25936 LenC2= 5121 LenP2D= 17969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.04D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -466.161998425785 -466.250135872702 -0.088137446916 -466.440953468125 -0.190817595423 -466.443785393304 -0.002831925179 -466.450226553095 -0.006441159791 -466.450318732926 -0.000092179831 -466.450324619887 -0.000005886961 -466.450537920054 -0.000213300167 -466.450538140294 -0.000000220240 -466.450538179649 -0.000000039355 -466.450538224147 -0.000000044497 -466.450538224809 -0.000000000662 -466.450538224857 -0.000000000048 -466.450538224865 -0.000000000008 -466.450538224869 -0.000000000005 -466.450538225 15 4.639500575264e+02 -2.465626503844e+03 8.447570986997e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59257918. IVT= 87184 IEndB= 87184 NGot= 13421772800 MDV= 13364103071 LenX= 13364103071 LenY= 13364081314 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= 10731 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 13421772360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179145. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.92D-15 1.11D-09 XBig12= 9.55D+01 1.92D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.92D-15 1.11D-09 XBig12= 1.16D+01 4.72D-01. 87 vectors produced by pass 2 Test12= 4.92D-15 1.11D-09 XBig12= 6.85D-03 8.64D-03. 87 vectors produced by pass 3 Test12= 4.92D-15 1.11D-09 XBig12= 1.18D-06 9.80D-05. 35 vectors produced by pass 4 Test12= 4.92D-15 1.11D-09 XBig12= 7.04D-11 1.57D-06. 3 vectors produced by pass 5 Test12= 4.92D-15 1.11D-09 XBig12= 5.93D-15 8.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 386 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.138 1.165 99.325 0.411 -0.867 93.939 173.280 0.517 162.037 -0.788 3.312 160.902 (Enter /mnt/data/applications/G09/g09/l716.exe) PT693.300S 2017-04-17T04:26:25.000+02:00 -18.74198 -9.94417 -9.94000 -9.89710 -9.88908 -9.88897 -9.88828 -9.88772 -9.88030 -9.87964 -9.86947 -0.92692 -0.72620 -0.71406 -0.67263 -0.66940 -0.60585 -0.60095 -0.54548 -0.53103 -0.48572 -0.47054 -0.42727 -0.41497 -0.40723 -0.38938 -0.37603 -0.35792 -0.35490 -0.34973 -0.34691 -0.33286 -0.32478 -0.31027 -0.30181 -0.29152 -0.28866 -0.28185 -0.27793 -0.27160 -0.25773 -0.24837 -0.19423 0.06038 0.06721 0.09026 0.10680 0.11019 0.11252 0.12226 0.12243 0.12646 0.13028 0.13594 0.14082 0.15138 0.16292 0.16421 0.17236 0.18011 0.18126 0.19001 0.19418 0.19601 0.20855 0.21411 0.21713 0.21814 0.22781 0.23375 0.26021 0.26443 0.27842 0.28610 0.29595 0.30235 0.31344 0.31703 0.33288 0.34308 0.34629 0.34896 0.36711 0.38625 0.39249 0.39468 0.40451 0.41170 0.41439 0.44772 0.45826 0.47086 0.48166 0.49665 0.50036 0.53172 0.56097 0.58262 0.60381 0.64594 0.67691 0.73593 0.74748 0.75444 0.83960 0.87582 0.90300 0.91134 0.95276 0.95627 0.99265 1.00709 1.01428 1.03555 1.06116 1.07706 1.07876 1.09648 1.11648 1.12472 1.13558 1.15895 1.17245 1.18047 1.18891 1.20308 1.21752 1.26810 1.29233 1.30573 1.35146 1.39255 1.50184 1.52857 1.79791 22.44419 22.57186 22.60090 22.61574 22.64294 22.65475 22.66043 22.69465 22.70311 22.70580 41.60029 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 O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.332244 0.485170 0.414052 -0.532480 -0.538029 -0.505664 -0.502053 -0.180239 -0.804942 -0.731557 -0.726244 0.206626 0.236555 0.235081 0.209343 0.234342 0.200945 0.199712 0.234207 0.209191 0.213275 0.227127 0.227064 0.218857 0.216821 0.228109 0.196670 0.207213 0.253094 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.332244 0.485170 0.414052 -0.089299 -0.093605 -0.070378 -0.068134 0.028953 -0.137476 -0.067769 -0.069268 0.00000 -1.10199481e-01 5.08256748e-01 4.27924792e-01 1.22138229e+02 1.16499812e+00 9.93247329e+01 4.10985783e-01 -8.66835104e-01 9.39385485e+01 -28.3387 -22.8548 -8.1905 -0.0009 -0.0007 0.0000 58.1114 99.3403 148.9724 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.7420 99.3221 148.9684 183.5562 193.2357 218.3363 225.5509 253.3757 288.0229 309.9879 328.9941 398.8274 436.7225 455.4573 530.7398 559.0279 591.4544 594.3800 747.7076 783.4628 795.9002 816.0061 853.5469 880.7298 893.7405 905.1825 918.4876 925.6168 962.3487 975.8347 985.5278 1008.1069 1017.4275 1062.2682 1089.0606 1109.8455 1140.1122 1167.4329 1173.0821 1187.0829 1197.5155 1217.6169 1225.4746 1241.5461 1253.8603 1257.5667 1304.3300 1313.7492 1331.9410 1352.2918 1375.8677 1391.1348 1393.3918 1449.1601 1461.1966 1462.8358 1466.8558 1468.5303 1473.2887 1473.8728 1481.2218 1486.4084 1492.3792 2967.3045 2973.7600 2979.3553 2984.6806 2999.3794 3005.6043 3014.2385 3022.4744 3056.1718 3061.8122 3064.2002 3069.7119 3073.4616 3078.1095 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