Gaussian 09 GINC-KIMIK2029 CBGUSER 000278682 EM64L-G09RevD.01 25-Mar-2018 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 236.14599999999984 0 1 AuxInfo=1/0/N:11,13,14,18,10,9,12,16,17,15,8,7,6,5,4,3,2,1/CRV:4.3,8.3,9.3,10.3,12.2,13.2,14.2,15.2/rA:32OONN2N2N2N2NCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;;;;s3;;s9s10;s1s9;s10s12;s2s10;s3s6;s5s15;s7s8s16;s6s7;s9;s10;s11;s11;s12;s13;s13;s14;s14;s1;s2;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17738.inp" -scrdir="/scratch/" chk=000278682.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 000278682 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 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 5 6 6 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 13 13 14 14 15 16 18 12 28 14 29 4 9 15 5 16 15 18 17 18 17 31 32 11 12 19 11 13 14 20 21 22 13 23 24 25 26 27 16 17 30 1.4334 0.978 1.4329 0.9771 1.3933 1.4797 1.4003 1.2832 1.4092 1.3708 1.3611 1.3813 1.3712 1.366 1.0097 1.009 1.5403 1.5615 1.1279 1.5442 1.5432 1.5369 1.1158 1.1083 1.1026 1.5337 1.1087 1.1058 1.1094 1.1045 1.1079 1.4455 1.4271 1.1055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 14 4 4 9 3 4 15 17 17 17 31 3 3 3 11 11 12 11 11 11 13 13 14 9 9 9 10 10 21 1 1 1 9 9 13 10 10 10 12 12 24 2 2 2 10 10 26 3 3 6 5 5 15 7 7 8 6 6 7 1 2 3 3 3 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 28 29 9 15 15 5 16 18 18 31 32 32 11 12 19 12 19 19 13 14 20 14 20 20 10 21 22 21 22 22 9 13 23 13 23 23 12 24 25 24 25 25 10 26 27 26 27 27 6 16 16 15 17 17 8 16 16 7 30 30 111.0862 110.7868 124.2806 108.2365 127.4548 111.3402 108.7927 113.3281 119.0015 120.7682 120.6543 118.5773 112.2849 111.9616 107.2795 105.8433 110.6256 108.8395 106.9729 110.9094 109.1908 112.1271 108.7366 108.8397 105.564 110.8766 111.5004 111.1237 111.8705 106.0092 108.9979 105.4961 109.4452 106.383 112.9764 113.1963 107.8426 111.5653 111.1773 111.3752 109.6025 105.2941 111.197 109.0672 102.4636 111.7417 112.5571 109.3916 131.4694 104.1182 124.4099 107.5108 135.336 117.1531 118.7636 118.4807 122.7557 127.6262 116.7328 115.641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 29 29 29 9 15 4 4 4 15 15 15 4 4 9 9 3 4 4 18 18 15 15 18 18 17 17 31 31 32 32 3 3 3 12 12 12 19 19 19 3 3 3 11 11 11 19 19 19 13 13 13 14 14 14 20 20 20 11 11 11 14 14 14 20 20 20 11 11 11 13 13 13 20 20 20 1 1 1 9 9 9 23 23 23 3 3 6 6 5 5 15 15 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 12 12 12 14 14 14 4 4 9 9 9 9 9 9 15 15 15 15 5 16 16 15 15 18 18 17 17 18 18 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 9 13 23 10 26 27 5 5 11 12 19 11 12 19 6 16 6 16 16 15 17 3 16 7 30 8 16 6 30 7 16 7 16 10 21 22 10 21 22 10 21 22 1 13 23 1 13 23 1 13 23 9 21 22 9 21 22 9 21 22 12 24 25 12 24 25 12 24 25 2 26 27 2 26 27 2 26 27 10 24 25 10 24 25 10 24 25 5 17 5 17 7 8 7 8 74.8238 -171.2844 -49.1878 -58.4035 65.2666 -178.8736 -178.6135 -0.4174 60.753 -58.154 -177.4998 -117.0886 124.0044 4.6586 179.7855 0.3529 -2.0922 178.4753 0.2873 -0.0537 -179.9747 -179.5741 -0.2411 0.0824 -179.9253 179.8972 -0.0348 0.0525 -179.9398 0.0765 -179.9946 179.9197 -0.1514 -150.2178 -29.7791 88.0919 -27.7765 92.6622 -149.4668 89.9643 -149.597 -31.726 -101.719 144.9689 20.1782 135.6338 22.3216 -102.4691 16.7048 -96.6073 138.602 22.8313 -97.4453 144.2821 145.3915 25.1148 -93.1577 -94.6745 145.0489 26.7763 -8.9956 113.615 -129.1728 -130.7927 -8.1821 109.0301 108.8081 -128.5813 -11.3691 -178.4386 59.4293 -64.124 -58.9212 178.9467 55.3934 61.4181 -60.714 175.7327 -123.8914 113.3813 -2.7272 -8.1939 -130.9212 112.9703 116.4615 -6.2657 -122.3743 -0.191 179.7466 -179.6756 0.262 179.8079 -0.1212 -0.1075 179.9634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8195 LenP2D= 26987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.67D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00272 0.00282 0.00404 0.01082 0.01184 0.01237 0.01654 0.01688 0.01865 0.01965 0.01998 0.02053 0.02126 0.02141 0.02141 0.02984 0.03908 0.04040 0.04149 0.04568 0.04634 0.04749 0.04821 0.05025 0.05163 0.05430 0.05555 0.05668 0.05870 0.05947 0.06221 0.06658 0.07035 0.07414 0.09313 0.11745 0.11939 0.13841 0.13996 0.14780 0.15675 0.15877 0.16003 0.16011 0.16736 0.18910 0.19793 0.22022 0.22895 0.23411 0.24508 0.24991 0.25013 0.25042 0.25369 0.26511 0.27016 0.28022 0.28539 0.29034 0.31085 0.31526 0.32076 0.32293 0.32718 0.32824 0.33027 0.33052 0.33125 0.33155 0.33391 0.33826 0.35489 0.38319 0.39884 0.41016 0.41578 0.45034 0.46061 0.46242 0.46340 0.48506 0.49980 0.50775 0.51731 0.51791 0.51886 0.52608 0.57492 RFO step: Lambda=-3.94015339D-08. 1 2 0.00035740 0.00000011 0.00000009 0.00000004 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 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 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 2.77046 1.87251 2.78093 1.87240 2.69675 2.77488 2.60898 2.54830 2.64396 2.58567 2.58090 2.59439 2.59338 2.58003 1.92501 1.92406 2.92073 2.94968 2.09124 2.93698 2.95391 2.90432 2.09955 2.09245 2.08555 2.92720 2.09548 2.08547 2.08282 2.10166 2.08689 2.68806 2.70386 2.06747 1.91306 1.89988 2.10956 1.91860 2.25497 1.88224 1.88249 1.94568 2.06734 2.07268 2.10160 2.10890 1.99426 1.97572 1.84851 1.81865 1.93279 1.89360 1.82984 1.96372 1.88866 1.98588 1.89967 1.89290 1.79224 1.90635 1.96318 1.93133 1.98075 1.88843 1.97048 1.89777 1.92899 1.83023 1.88790 1.94700 1.86903 1.93016 1.95938 1.93981 1.89784 1.86835 1.96724 1.93328 1.81781 1.92660 1.92376 1.89108 2.26006 1.82215 2.20097 1.91930 2.32339 2.04049 2.07698 2.06778 2.13843 2.24411 2.02527 2.01380 1.24805 -3.01173 -0.86909 -1.06678 1.10159 3.13120 -3.13404 -0.00240 1.08270 -0.99556 -3.06823 -2.04682 2.15811 0.08544 -3.13776 0.00212 -0.00719 3.13269 0.00159 -0.00029 3.14090 3.14148 0.00194 -0.00009 3.14107 -3.14130 0.00055 -0.00112 3.14091 0.00085 -3.14101 3.13879 -0.00307 -2.87647 -0.82602 1.27103 -0.71153 1.33892 -2.84721 1.32126 -2.91148 -0.81442 -1.50239 2.71748 0.63785 2.60394 0.54063 -1.53900 0.54402 -1.51929 2.68427 0.60686 -1.42579 2.73063 2.77377 0.74112 -1.38565 -1.41835 2.83219 0.70541 -0.27695 1.83905 -2.35869 -2.42968 -0.31368 1.77176 1.74064 -2.42655 -0.34111 -3.12286 0.98830 -1.10015 -1.04494 3.06622 0.97778 1.07172 -1.10031 3.09443 -2.27165 1.90165 -0.15068 -0.15970 -2.26958 1.96128 1.87978 -0.23010 -2.28242 -0.00116 3.14076 3.13880 -0.00246 -3.14014 0.00172 0.00103 -3.14030 0.00006 0.00000 -0.00003 -0.00001 -0.00005 0.00000 -0.00001 0.00004 -0.00005 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00058 0.00067 0.00067 0.00093 0.00102 0.00101 -0.00016 -0.00005 -0.00005 0.00006 0.00007 0.00004 -0.00007 -0.00010 0.00026 -0.00001 -0.00007 -0.00004 -0.00007 0.00002 -0.00004 0.00012 -0.00014 0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00002 -0.00004 -0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00005 0.00001 0.00001 -0.00001 0.00000 0.00008 0.00002 0.00001 -0.00006 0.00008 -0.00007 0.00005 0.00002 -0.00003 -0.00001 0.00002 0.00000 0.00003 0.00000 -0.00004 0.00001 0.00005 0.00006 0.00008 -0.00009 -0.00012 -0.00004 0.00002 -0.00003 0.00005 -0.00002 0.00002 -0.00002 0.00001 0.00005 -0.00007 0.00004 0.00000 -0.00016 -0.00006 -0.00013 0.00005 0.00021 0.00010 0.00002 -0.00001 0.00002 0.00002 0.00002 -0.00006 0.00004 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00009 -0.00005 -0.00004 0.00004 -0.00003 -0.00001 0.00003 0.00001 -0.00004 0.00002 -0.00002 0.00001 0.00044 0.00038 0.00038 0.00043 0.00044 0.00045 -0.00014 -0.00016 0.00024 0.00009 0.00017 0.00026 0.00011 0.00020 0.00005 0.00025 0.00002 0.00023 0.00000 0.00017 -0.00004 0.00039 0.00014 -0.00044 0.00057 -0.00011 -0.00013 0.00045 -0.00055 -0.00002 0.00000 0.00007 0.00010 0.00001 -0.00008 -0.00005 0.00014 0.00005 0.00008 -0.00001 -0.00010 -0.00006 -0.00042 -0.00030 -0.00055 -0.00052 -0.00040 -0.00065 -0.00040 -0.00028 -0.00052 0.00017 0.00021 0.00024 0.00022 0.00026 0.00029 0.00023 0.00027 0.00030 -0.00044 -0.00042 -0.00049 -0.00047 -0.00044 -0.00051 -0.00051 -0.00048 -0.00055 0.00005 0.00004 0.00004 0.00005 0.00003 0.00004 0.00007 0.00005 0.00006 0.00071 0.00070 0.00075 0.00052 0.00051 0.00057 0.00085 0.00084 0.00089 -0.00026 -0.00009 -0.00006 0.00010 0.00010 0.00008 -0.00011 -0.00013 2.77072 1.87250 2.78087 1.87236 2.69668 2.77491 2.60895 2.54842 2.64383 2.58569 2.58087 2.59437 2.59338 2.58003 1.92500 1.92406 2.92073 2.94962 2.09124 2.93700 2.95387 2.90431 2.09956 2.09245 2.08554 2.92716 2.09543 2.08548 2.08283 2.10165 2.08689 2.68814 2.70388 2.06748 1.91300 1.89996 2.10950 1.91865 2.25499 1.88221 1.88248 1.94570 2.06734 2.07271 2.10161 2.10886 1.99427 1.97578 1.84856 1.81873 1.93270 1.89347 1.82980 1.96374 1.88863 1.98593 1.89965 1.89291 1.79222 1.90636 1.96324 1.93126 1.98078 1.88843 1.97031 1.89771 1.92885 1.83028 1.88811 1.94710 1.86904 1.93015 1.95940 1.93983 1.89786 1.86829 1.96728 1.93328 1.81779 1.92659 1.92373 1.89109 2.26015 1.82210 2.20093 1.91933 2.32337 2.04049 2.07701 2.06779 2.13839 2.24413 2.02525 2.01381 1.24849 -3.01135 -0.86871 -1.06634 1.10202 3.13164 -3.13418 -0.00256 1.08293 -0.99547 -3.06806 -2.04656 2.15822 0.08563 -3.13771 0.00238 -0.00717 3.13292 0.00158 -0.00012 3.14086 -3.14131 0.00208 -0.00053 -3.14155 -3.14141 0.00042 -0.00067 3.14036 0.00083 -3.14100 3.13887 -0.00297 -2.87646 -0.82610 1.27099 -0.71139 1.33897 -2.84713 1.32125 -2.91157 -0.81449 -1.50281 2.71718 0.63731 2.60342 0.54023 -1.53964 0.54362 -1.51957 2.68375 0.60703 -1.42558 2.73087 2.77399 0.74138 -1.38536 -1.41812 2.83245 0.70571 -0.27739 1.83863 -2.35918 -2.43014 -0.31412 1.77125 1.74013 -2.42704 -0.34166 -3.12281 0.98833 -1.10011 -1.04489 3.06625 0.97781 1.07178 -1.10026 3.09449 -2.27094 1.90235 -0.14992 -0.15917 -2.26907 1.96185 1.88063 -0.22926 -2.28153 -0.00142 3.14067 3.13874 -0.00235 -3.14003 0.00180 0.00092 -3.14043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000010 0.001771 0.000357 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.163614e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 3 4 5 6 6 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 13 13 14 14 15 16 18 12 28 14 29 4 9 15 5 16 15 18 17 18 17 31 32 11 12 19 11 13 14 20 21 22 13 23 24 25 26 27 16 17 30 1.4661 0.9909 1.4716 0.9908 1.4271 1.4684 1.3806 1.3485 1.3991 1.3683 1.3658 1.3729 1.3724 1.3653 1.0187 1.0182 1.5456 1.5609 1.1066 1.5542 1.5631 1.5369 1.111 1.1073 1.1036 1.549 1.1089 1.1036 1.1022 1.1121 1.1043 1.4225 1.4308 1.0941 -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 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 12 14 4 4 9 3 4 15 17 17 17 31 3 3 3 11 11 12 11 11 11 13 13 14 9 9 9 10 10 21 1 1 1 9 9 13 10 10 10 12 12 24 2 2 2 10 10 26 3 3 6 5 5 15 7 7 8 6 6 7 1 2 3 3 3 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 28 29 9 15 15 5 16 18 18 31 32 32 11 12 19 12 19 19 13 14 20 14 20 20 10 21 22 21 22 22 9 13 23 13 23 23 12 24 25 24 25 25 10 26 27 26 27 27 6 16 16 15 17 17 8 16 16 7 30 30 109.6103 108.8552 120.8691 109.9275 129.2005 107.8444 107.8587 111.479 118.4498 118.7558 120.4129 120.8309 114.2625 113.2005 105.9116 104.2011 110.7409 108.4951 104.8421 112.5126 108.2123 113.7823 108.8431 108.455 102.6878 109.2259 112.4821 110.6569 113.4885 108.1991 112.8999 108.7342 110.5227 104.8643 108.1688 111.5546 107.0873 110.5901 112.2644 111.143 108.7384 107.0488 112.7145 110.7687 104.1527 110.3862 110.2232 108.3509 129.4921 104.4016 126.1062 109.9676 133.1206 116.9117 119.0023 118.4748 122.5228 128.5782 116.0396 115.3822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 28 28 28 29 29 29 9 15 4 4 4 15 15 15 4 4 9 9 3 4 4 18 18 15 15 18 18 17 17 31 31 32 32 3 3 3 12 12 12 19 19 19 3 3 3 11 11 11 19 19 19 13 13 13 14 14 14 20 20 20 11 11 11 14 14 14 20 20 20 11 11 11 13 13 13 20 20 20 1 1 1 9 9 9 23 23 23 3 3 6 6 5 5 15 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 12 12 12 14 14 14 4 4 9 9 9 9 9 9 15 15 15 15 5 16 16 15 15 18 18 17 17 18 18 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 9 13 23 10 26 27 5 5 11 12 19 11 12 19 6 16 6 16 16 15 17 3 16 7 30 8 16 6 30 7 16 7 16 10 21 22 10 21 22 10 21 22 1 13 23 1 13 23 1 13 23 9 21 22 9 21 22 9 21 22 12 24 25 12 24 25 12 24 25 2 26 27 2 26 27 2 26 27 10 24 25 10 24 25 10 24 25 5 17 5 17 7 8 7 71.5078 -172.5593 -49.7949 -61.1217 63.1162 179.4043 -179.5672 -0.1375 62.0339 -57.0414 -175.7968 -117.2742 123.6505 4.8951 -179.7805 0.1217 -0.4122 179.49 0.0909 -0.0164 179.9604 -180.0063 0.111 -0.0051 -180.0301 -179.9832 0.0314 -0.0642 179.9606 0.0488 -179.9665 179.8397 -0.1756 -164.8097 -47.3274 72.8249 -40.7676 76.7147 -163.1331 75.7024 -166.8153 -46.663 -86.0808 155.7002 36.5464 149.1948 30.9758 -88.178 31.1702 -87.0487 153.7975 34.7705 -81.6915 156.4534 158.9252 42.4632 -79.392 -81.2655 162.2724 40.4173 -15.8679 105.3696 -135.1433 -139.2102 -17.9726 101.5145 99.7312 -139.0313 -19.5442 -178.9266 56.6253 -63.0338 -59.8704 175.6815 56.0224 61.4049 -63.0433 177.2977 -130.1561 108.9563 -8.6331 -9.1499 -130.0375 112.3732 107.7036 -13.184 -130.7733 -0.0664 179.9526 179.8402 -0.1408 -179.9165 0.0987 0.059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.14599999999984 AuxInfo=1/0/N:11,13,14,18,10,9,12,16,17,15,8,7,6,5,4,3,2,1/CRV:4.3,8.3,9.3,10.3,12.2,13.2,14.2,15.2/rA:32OONN2N2N2N2NCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;;;;s3;;s9s10;s1s9;s10s12;s2s10;s3s6;s5s15;s7s8s16;s6s7;s9;s10;s11;s11;s12;s13;s13;s14;s14;s1;s2;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.301431 0.000000 3.337608 5.972643 0.000000 4.174945 6.164699 1.393329 0.000000 5.160654 7.420410 2.211149 1.283184 0.000000 4.446561 7.964759 2.526259 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 1.13231 0.85948 0.94411 0.90688 1.11717 1.08365 1.25948 0.33483 0.34737 0.44957 1.13229 0.85955 0.94416 0.88868 1.04798 1.15088 1.26407 0.29827 0.35769 0.47315 1.15934 0.83079 0.84097 0.73610 0.99230 0.94544 1.09985 0.15325 0.06630 0.38734 1.16019 0.82978 0.92790 0.83914 1.03383 0.86961 0.89048 0.13846 0.10668 0.25626 1.15995 0.83000 0.90915 0.78273 0.86913 1.10445 0.89708 -0.01291 0.26764 0.26730 1.15973 0.83036 0.88534 0.73161 1.00627 1.02623 0.90081 0.03662 0.16793 0.27879 1.15973 0.83039 0.88441 0.73277 1.13239 0.90433 0.89756 0.28448 -0.04009 0.28385 1.15904 0.83134 0.82258 0.73247 0.98778 1.00625 1.16914 0.19598 0.21229 0.48426 1.17440 0.81398 0.73749 0.60088 0.77264 0.91421 0.89788 0.00388 0.15268 0.03208 1.17433 0.81411 0.72709 0.55058 0.86532 0.88536 0.87162 0.08124 0.07824 0.03783 1.17426 0.81417 0.72231 0.65219 0.85319 0.92243 0.90025 0.08195 0.20788 0.20909 1.17445 0.81406 0.74823 0.55610 0.90733 0.77366 0.86810 0.11951 0.01616 0.14898 1.17425 0.81418 0.72456 0.63658 0.86578 0.94770 0.86740 0.09954 0.28984 0.06527 1.17441 0.81417 0.74604 0.62505 0.73262 0.91746 0.93969 0.07344 0.14731 0.25049 1.17429 0.81416 0.76800 0.26742 0.85307 0.90511 0.82719 0.00583 0.07308 0.19254 1.17422 0.81400 0.75594 0.40768 0.91598 0.85071 0.87406 -0.02670 0.14943 0.24632 1.17443 0.81414 0.78008 0.22357 0.90010 0.86231 0.78014 0.12392 -0.02839 0.15492 1.17450 0.81423 0.78445 0.47502 0.85242 0.92692 0.76492 0.18777 0.15304 0.20144 0.49771 0.21063 0.51547 0.25060 0.50949 0.24888 0.51571 0.24196 0.51583 0.22788 0.51132 0.23934 0.50787 0.23977 0.52018 0.27519 0.51455 0.26174 0.49508 0.16015 0.49604 0.17135 0.50927 0.24618 0.48959 0.17151 0.49164 0.16206 2.2221 -0.0652 1.1758 2.5149 -98.7818 -111.6955 -103.1666 -15.7988 -12.2150 0.1183 5.7662 -7.1475 1.3814 -15.7988 -12.2150 0.1183 158.6208 1.6037 -5.4768 43.7411 -12.1007 27.1165 -3.7079 2.4068 5.2831 -8.6864 -5898.0463 -906.4914 -527.4347 -792.4949 -283.9040 -28.5478 36.0191 -29.2753 19.5056 -1102.3901 -1105.5272 -242.2072 89.2623 -16.1839 15.5892 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 0 236.14599999999984 AuxInfo=1/0/N:11,13,14,18,10,9,12,16,17,15,8,7,6,5,4,3,2,1/CRV:4.3,8.3,9.3,10.3,12.2,13.2,14.2,15.2/rA:32OONN2N2N2N2NCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;;;;s3;;s9s10;s1s9;s10s12;s2s10;s3s6;s5s15;s7s8s16;s6s7;s9;s10;s11;s11;s12;s13;s13;s14;s14;s1;s2;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.467724 0.000000 3.277142 6.199692 0.000000 4.017706 6.591015 1.427058 0.000000 5.000083 7.915888 2.243737 1.348504 0.000000 4.415274 7.871006 2.486176 3.638726 3.630998 0.000000 6.397730 10.076189 4.083956 4.570499 3.770459 2.467024 0.000000 7.276456 10.773504 4.666190 4.397696 3.123911 4.246021 2.359333 0.000000 2.523230 4.890561 1.468405 2.518536 3.633071 3.179954 5.272633 6.113040 0.000000 3.603037 2.504867 3.769694 4.397862 5.679487 5.376318 7.577867 8.382682 2.420642 0.000000 3.721284 3.884914 2.531846 3.147746 4.337137 4.274009 6.278775 6.968021 1.545585 1.554181 0.000000 1.466063 4.544910 2.529533 3.094143 4.306201 4.349013 6.334247 6.981781 1.560905 2.503144 2.451319 0.000000 2.451022 3.069595 3.765831 4.287861 5.595540 5.515650 7.666726 8.377204 2.465024 1.563142 2.470527 1.549005 0.000000 4.957749 1.471607 4.988548 5.329923 6.620716 6.754306 8.845753 9.453448 3.800719 1.536900 2.570347 3.779244 2.596740 0.000000 4.060998 7.408725 1.380614 2.299046 2.310886 1.368280 2.729906 3.707175 2.573901 4.920720 3.656371 3.693447 4.977909 6.198613 0.000000 5.031049 8.362790 2.215035 2.221086 1.399124 2.487860 2.409399 2.451901 3.662976 5.949813 4.582627 4.593769 5.947607 7.081484 1.422458 0.000000 6.166984 9.709533 3.557116 3.634160 2.596449 2.881424 1.372893 1.365293 4.945931 7.260550 5.883239 5.911213 7.288399 8.423635 2.431677 1.430823 0.000000 5.604625 9.220054 3.605714 4.493401 4.082634 1.365751 1.372359 3.604459 4.506014 6.724311 5.555607 5.630412 6.860306 8.071265 2.259641 2.709330 2.358673 0.000000 2.581151 5.235178 2.066847 3.391623 4.302660 2.734734 5.100673 6.350879 1.106637 2.790721 2.196572 2.181052 2.917893 4.285757 2.645968 3.980515 5.068618 4.098740 0.000000 3.843382 2.760452 4.228265 5.114373 6.318192 5.347931 7.694713 8.784741 2.815262 1.111033 2.174678 3.078133 2.190808 2.162760 5.174686 6.365184 7.573111 6.688987 2.740100 0.000000 4.237198 4.114363 2.702968 2.774475 3.985344 4.820785 6.522582 6.831071 2.177611 2.203568 1.107275 2.813225 2.898983 2.708554 3.933484 4.545439 5.905590 6.010831 3.093685 3.086067 0.000000 4.563891 4.359984 2.938677 3.675559 4.663781 4.163093 6.130923 6.975476 2.216159 2.236233 1.103626 3.436294 3.441672 3.029939 3.750173 4.708215 5.867437 5.362354 2.495933 2.448140 1.790913 0.000000 2.125752 5.001623 2.612054 2.626901 3.837089 4.776934 6.435974 6.701819 2.178408 3.173147 2.912014 1.108881 2.211590 4.175336 3.851695 4.426103 5.792692 5.953196 3.048441 3.964995 2.848718 3.951784 0.000000 3.124407 2.907069 4.411472 4.613669 5.943507 6.411483 8.424358 8.889525 3.293038 2.207860 3.109096 2.202387 1.103585 2.625131 5.715674 6.513972 7.904503 7.729395 3.928302 3.024870 3.180829 4.135220 2.366309 0.000000 2.405664 3.268094 4.493131 5.180987 6.436139 5.891820 8.151548 9.061981 3.141719 2.227945 3.335996 2.170517 1.102182 3.217721 5.562381 6.643966 7.913351 7.230921 3.254590 2.366052 3.933044 4.171692 2.982845 1.773680 0.000000 5.777676 2.136165 5.321536 5.692009 6.895235 6.909660 8.943430 9.586239 4.242351 2.188553 2.801554 4.569896 3.554305 1.112150 6.420152 7.288897 8.565851 8.171679 4.645273 2.526193 2.935204 2.852988 4.987031 3.703793 4.159243 0.000000 5.147344 2.044480 5.024404 5.064796 6.355042 7.078948 8.996090 9.328966 4.030515 2.180600 2.846866 3.847368 2.821436 1.104334 6.326356 7.022438 8.411974 8.364223 4.745370 3.085579 2.550117 3.473390 3.942015 2.474568 3.634864 1.797160 0.000000 0.990892 6.375204 3.101895 3.761752 4.534087 4.056099 5.780329 6.583492 2.806470 4.381626 4.206238 2.026408 3.318263 5.752866 3.666177 4.490751 5.529105 5.104925 2.876787 4.660874 4.626452 4.997167 2.341557 3.914666 3.389442 6.524789 5.862432 0.000000 5.611024 0.990831 6.467029 7.045343 8.347802 7.867306 10.171711 11.072086 5.079688 2.700859 4.142109 4.847796 3.380567 2.022333 7.573930 8.644872 9.936093 9.212907 5.216779 2.537636 4.592441 4.463645 5.481381 3.482562 3.335456 2.420364 2.878376 6.552352 0.000000 6.194355 9.791261 4.538176 5.534830 5.175789 2.091444 2.089865 4.447761 5.246008 7.333634 6.271880 6.361813 7.509010 8.710172 3.255659 3.802921 3.323741 1.094060 4.651120 7.147200 6.843789 5.990680 6.803912 8.447454 7.760642 8.771894 9.106915 5.732916 9.683812 0.000000 8.093070 11.696842 5.565709 5.395133 4.138155 4.798659 2.539701 1.018669 6.985291 9.277122 7.862395 7.885958 9.291018 10.377846 4.490751 3.361016 2.059093 3.904408 7.125359 9.616703 7.778096 7.803990 7.654565 9.843965 9.933054 10.478671 10.293561 7.369121 11.956658 4.554836 0.000000 7.411804 10.723712 4.775380 4.199267 2.852945 4.861786 3.287152 1.018171 6.243570 8.424600 7.007515 7.002569 8.377639 9.391404 4.070030 2.670251 2.075600 4.429722 6.647281 8.944756 6.714139 7.100481 6.571940 8.772167 9.138934 9.550918 9.149376 6.732738 11.108740 5.351071 1.771294 0.000000 1.0532006 0.1895657 0.1846973 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= 201 201 201 201 201 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8184 LenP2D= 26925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.40D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 200 200 200 200 201 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -866.987444206091 -866.430983327535 0.556460878556 -867.099633324635 -0.668649997100 -867.262833225269 -0.163199900634 -867.264142324925 -0.001309099655 -867.273865121891 -0.009722796966 -867.275077256700 -0.001212134810 -867.275197188905 -0.000119932205 -867.275313250883 -0.000116061978 -867.275325075268 -0.000011824385 -867.275327565369 -0.000002490101 -867.275312723393 0.000014841976 -867.275312805381 -0.000000081987 -867.275312923518 -0.000000118137 -867.275313019063 -0.000000095545 -867.275313031051 -0.000000011989 -867.275313031705 -0.000000000653 -867.275313031786 -0.000000000081 -867.275313031784 0.000000000002 -867.275313032 19 8.637809353252e+02 -4.658452851734e+03 1.610494851497e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.74237950e-01 -2.56325750e-02 4.62602091e-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 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004849885 0.022575110 -0.013728830 -0.022295786 -0.005337742 -0.013662771 0.021777644 0.032748135 0.013174800 -0.065648761 -0.009882476 -0.008189490 0.056619367 -0.013766356 -0.000261376 -0.012837853 0.000730614 -0.000542123 0.001264536 -0.003513604 -0.000963765 -0.003579010 0.001048621 0.000089250 0.004505638 -0.008200607 0.000896631 -0.002439702 -0.003777048 0.007131740 0.002861106 -0.002519328 0.008893892 -0.001574985 0.001741475 0.003398929 -0.009245501 -0.002834611 -0.005870273 0.004874543 -0.001644670 0.002266184 0.014508045 -0.006678208 -0.002203947 -0.015749909 0.014429744 0.003669083 0.001494146 0.005469226 0.001816695 0.003705082 -0.001933007 -0.000347094 -0.000112215 -0.013278509 -0.006232350 0.000369046 -0.004046826 -0.000433225 -0.000110298 0.001086144 -0.004192157 0.000827663 0.000774626 0.001177280 0.001151024 -0.004213555 0.006266200 0.000980843 -0.000881236 0.002350323 0.005442479 -0.002354753 -0.000441960 0.006163482 -0.001882110 0.005138381 0.006681671 0.003115222 0.002910809 0.010271686 0.001945700 -0.004479146 -0.003875140 0.009120224 0.005067081 -0.003094379 -0.006568175 -0.002366341 0.006486442 0.005740138 0.002322240 -0.004571019 -0.007212158 -0.002654671 0.065648761 0.011809162 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -867.289509832414 -867.289546748006 -0.000036915591 -867.289546053052 0.000000694953 -867.289547339677 -0.000001286625 -867.289547378365 -0.000000038688 -867.289547387405 -0.000000009039 -867.289547387981 -0.000000000576 -867.289547388060 -0.000000000079 -867.289547388072 -0.000000000013 -867.289547388 9 8.634541847823e+02 -4.647166302975e+03 1.604995695388e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.766647 -18.761111 -14.095688 -14.081506 -14.050721 -14.046120 -14.019641 -14.014155 -10.018632 -9.996260 -9.979929 -9.960682 -9.960321 -9.957307 -9.947237 -9.916773 -9.913574 -9.896212 -1.022578 -0.936012 -0.927825 -0.927118 -0.886880 -0.857558 -0.813295 -0.773261 -0.751067 -0.689419 -0.660286 -0.642466 -0.617475 -0.611262 -0.575911 -0.547031 -0.530678 -0.524085 -0.511880 -0.485991 -0.477453 -0.473825 -0.445216 -0.440911 -0.434182 -0.424318 -0.404430 -0.403160 -0.390797 -0.376720 -0.363974 -0.350690 -0.340606 -0.333025 -0.323888 -0.313188 -0.301633 -0.299717 -0.288172 -0.278100 -0.273184 -0.271428 -0.258029 -0.241236 -0.227875 -0.221381 -0.220488 -0.218663 -0.097926 -0.055424 -0.038397 0.028760 0.034890 0.042664 0.062899 0.068165 0.080743 0.088239 0.090183 0.095211 0.111506 0.114691 0.121447 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80.071392 80.059080 80.061303 80.068208 80.066236 105.851241 105.847585 8.634541847823D+02 PT2782.800S 2018-03-25T05:38:01.000+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 30 31 32 O O N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.434856 -0.416708 -0.211682 -0.052328 -0.074521 -0.023696 -0.069827 -0.601145 -0.100122 -0.085725 -0.537744 -0.126594 -0.485113 -0.420692 0.119302 -0.161634 0.214774 -0.334705 0.291664 0.233936 0.241628 0.242334 0.256290 0.249337 0.252357 0.204631 0.223714 0.344770 0.332613 0.244548 0.338899 0.346297 0.00000 -14.04612 -14.01964 -14.01415 -10.01863 -9.99626 -9.97993 -9.96068 -9.96032 -9.95731 -9.94724 -9.91677 -9.91357 -9.89621 -1.02258 -0.93601 -0.92783 -0.92712 -0.88688 -0.85756 -0.81329 -0.77326 -0.75107 -0.68942 -0.66029 -0.64247 -0.61748 -0.61126 -0.57591 -0.54703 -0.53068 -0.52409 -0.51188 -0.48599 -0.47745 -0.47383 -0.44522 -0.44091 -0.43418 -0.42432 -0.40443 -0.40316 -0.39080 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195 196 197 198 199 200 201 202 203 204 205 206 207 208 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76665 -18.76111 -14.09569 -14.08151 -14.05072 -14.04612 -14.01964 -14.01415 -10.01863 -9.99626 -9.97993 -9.96068 -9.96032 -9.95731 -9.94724 -9.91677 -9.91357 -9.89621 -1.02258 -0.93601 -0.92783 -0.92712 -0.88688 -0.85756 -0.81329 -0.77326 -0.75107 -0.68942 -0.66029 -0.64247 -0.61748 -0.61126 -0.57591 -0.54703 -0.53068 -0.52409 -0.51188 -0.48599 -0.47745 -0.47383 -0.44522 -0.44091 -0.43418 -0.42432 -0.40443 -0.40316 -0.39080 -0.37672 -0.36397 -0.35069 -0.34061 -0.33302 -0.32389 -0.31319 -0.30163 -0.29972 -0.28817 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 1.13236 0.85943 0.94669 0.91971 1.09254 1.11522 1.22754 0.31650 0.39146 0.44070 1.13237 0.85948 0.94845 0.90603 1.07268 1.09795 1.26098 0.36145 0.31530 0.47099 1.15934 0.83077 0.84087 0.74130 0.99859 0.95552 1.08140 0.14164 0.09622 0.36602 1.16041 0.82961 0.93904 0.88861 0.97700 0.85423 0.88753 0.13167 0.13674 0.26643 1.16005 0.82994 0.91169 0.81078 0.86209 1.06948 0.89866 0.00948 0.26493 0.27451 1.15978 0.83030 0.88918 0.74177 1.02065 0.99676 0.90622 0.06978 0.14936 0.26129 1.15972 0.83039 0.88473 0.73092 1.12212 0.91223 0.90325 0.26647 -0.00572 0.26329 1.15906 0.83133 0.82227 0.74060 0.98135 1.01852 1.15431 0.19759 0.23561 0.46229 1.17436 0.81399 0.73575 0.58340 0.76707 0.93125 0.90264 -0.00110 0.15657 0.04484 1.17434 0.81412 0.72514 0.55500 0.85694 0.88916 0.86870 0.03389 0.09297 0.04158 1.17428 0.81419 0.72215 0.65366 0.84846 0.91093 0.90709 0.10243 0.16113 0.23837 1.17447 0.81407 0.74285 0.56130 0.89311 0.79925 0.84354 0.10717 0.06027 0.12075 1.17427 0.81421 0.72411 0.63594 0.86387 0.94738 0.86051 0.10287 0.28595 0.06847 1.17443 0.81418 0.74166 0.65030 0.73289 0.89932 0.94518 0.06738 0.15108 0.24453 1.17426 0.81411 0.77044 0.24369 0.86285 0.90314 0.83885 0.01402 0.06295 0.17528 1.17420 0.81397 0.75745 0.38979 0.92147 0.85652 0.87348 -0.01777 0.14318 0.23255 1.17443 0.81412 0.78116 0.21993 0.89881 0.86096 0.78606 0.11636 -0.00909 0.14452 1.17449 0.81421 0.78564 0.47063 0.84800 0.92242 0.77637 0.19102 0.15990 0.19853 0.50724 0.20403 0.51673 0.25100 0.50948 0.25635 0.51412 0.24184 0.51527 0.23294 0.51289 0.24518 0.51061 0.23913 0.51552 0.28412 0.51578 0.26516 0.48900 0.16655 0.49066 0.17745 0.51441 0.23621 0.48507 0.17437 0.48599 0.16359 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 O O N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.442147 -0.425687 -0.211680 -0.071262 -0.091602 -0.025083 -0.067403 -0.602940 -0.108755 -0.051849 -0.532689 -0.116774 -0.477582 -0.420953 0.140397 -0.144835 0.212748 -0.341220 0.288733 0.232273 0.234162 0.244031 0.251794 0.241934 0.250264 0.200358 0.219065 0.344447 0.331891 0.249379 0.340564 0.350418 0.00000 1.07005469e+00 -1.73928248e-01 5.57142093e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7198 -0.4421 1.4161 3.0981 -101.5560 -111.3408 -104.1798 -12.5174 -12.4704 1.2903 4.1362 -5.6486 1.5124 -12.5174 -12.4704 1.2903 224.5119 0.7827 0.5477 20.2335 -15.3868 16.9192 -2.9996 0.5342 10.0107 -14.6730 -6344.7014 -816.0104 -610.0938 -726.9121 -228.4035 -3.2108 12.4023 -19.5770 -2.4192 -1064.7239 -1125.9900 -245.2365 109.5358 -8.9037 14.3955 0 -867.2895474 9.023E-9 2.373E-5 3.0751602,-4.1995808,1.1244205,-9.3063446,-9.271412,0.9593365 C01 [X(C10H14N6O2)] 1.0700547 -0.1739282 0.5571421 @ 0.000014605 0.000051824 -0.000032733 0.000022792 -0.000004897 0.000023033 0.000027445 -0.000051866 -0.000017845 -0.000050874 0.000054623 0.000030056 0.000068544 0.000011858 0.000031689 0.000025352 -0.000018729 0.000018691 -0.000002806 -0.000022915 0.000015877 -0.000009790 0.000004366 0.000011644 -0.000004641 0.000003082 -0.000024814 -0.000009684 -0.000012990 -0.000006380 0.000010777 0.000009865 -0.000003813 -0.000016066 -0.000082194 0.000048854 0.000020049 0.000005287 0.000004016 -0.000027833 0.000021834 -0.000014282 -0.000036579 0.000029465 0.000036827 -0.000019920 -0.000050803 -0.000046630 0.000015525 0.000019390 0.000015366 -0.000017813 0.000034314 -0.000071356 -0.000008748 0.000004720 -0.000002895 0.000003342 0.000009201 -0.000004107 -0.000003779 0.000001675 0.000003642 -0.000002234 0.000001911 0.000002088 0.000001512 0.000009605 -0.000009384 -0.000001156 -0.000004605 -0.000002607 -0.000004706 -0.000004020 -0.000013330 -0.000001555 0.000001737 0.000000253 0.000002930 0.000001447 0.000000428 0.000003606 -0.000009332 -0.000005269 -0.000000972 0.000002490 -0.000021245 -0.000002760 -0.000005187 0.000020457 0.000001872 -0.000008891 0.000005823 0.000003564 -0.000002265 0.000007947 236.14599999999984 AuxInfo=1/0/N:11,13,14,18,10,9,12,16,17,15,8,7,6,5,4,3,2,1/CRV:4.3,8.3,9.3,10.3,12.2,13.2,14.2,15.2/rA:32OONN2N2N2N2NCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;;;;s3;;s9s10;s1s9;s10s12;s2s10;s3s6;s5s15;s7s8s16;s6s7;s9;s10;s11;s11;s12;s13;s13;s14;s14;s1;s2;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000278682 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H14N6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.14599999999984 0 1 AuxInfo=1/0/N:11,13,14,18,10,9,12,16,17,15,8,7,6,5,4,3,2,1/CRV:4.3,8.3,9.3,10.3,12.2,13.2,14.2,15.2/rA:32OONN2N2N2N2NCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;;;;s3;;s9s10;s1s9;s10s12;s2s10;s3s6;s5s15;s7s8s16;s6s7;s9;s10;s11;s11;s12;s13;s13;s14;s14;s1;s2;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18451.inp" -scrdir="/scratch/" chk=000278682-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 000278682 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 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000124 0.000036 0.110912 0.030392 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.795074e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1311.4268968250 208 488 208 66 66 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 32 32 32 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 0 236.14599999999984 AuxInfo=1/0/N:11,13,14,18,10,9,12,16,17,15,8,7,6,5,4,3,2,1/CRV:4.3,8.3,9.3,10.3,12.2,13.2,14.2,15.2/rA:32OONN2N2N2N2NCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;;;;s3;;s9s10;s1s9;s10s12;s2s10;s3s6;s5s15;s7s8s16;s6s7;s9;s10;s11;s11;s12;s13;s13;s14;s14;s1;s2;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.467723 0.000000 3.277142 6.199692 0.000000 4.017706 6.591016 1.427058 0.000000 5.000083 7.915889 2.243737 1.348504 0.000000 4.415275 7.871007 2.486176 3.638726 3.630997 0.000000 6.397729 10.076189 4.083955 4.570498 3.770458 2.467023 0.000000 7.276456 10.773505 4.666190 4.397695 3.123910 4.246021 2.359333 0.000000 2.523229 4.890561 1.468405 2.518536 3.633071 3.179954 5.272633 6.113041 0.000000 3.603036 2.504867 3.769694 4.397862 5.679487 5.376318 7.577867 8.382682 2.420643 0.000000 3.721283 3.884914 2.531845 3.147747 4.337137 4.274009 6.278775 6.968022 1.545585 1.554181 0.000000 1.466062 4.544911 2.529533 3.094143 4.306202 4.349013 6.334246 6.981781 1.560905 2.503145 2.451319 0.000000 2.451022 3.069595 3.765831 4.287861 5.595541 5.515651 7.666726 8.377204 2.465024 1.563142 2.470526 1.549006 0.000000 4.957749 1.471607 4.988548 5.329924 6.620716 6.754306 8.845753 9.453448 3.800719 1.536899 2.570347 3.779245 2.596740 0.000000 4.060998 7.408725 1.380614 2.299046 2.310886 1.368280 2.729906 3.707176 2.573900 4.920719 3.656370 3.693447 4.977909 6.198612 0.000000 5.031049 8.362791 2.215035 2.221085 1.399124 2.487860 2.409399 2.451901 3.662975 5.949812 4.582627 4.593769 5.947607 7.081484 1.422458 0.000000 6.166984 9.709533 3.557116 3.634159 2.596448 2.881422 1.372893 1.365294 4.945931 7.260550 5.883239 5.911213 7.288399 8.423634 2.431677 1.430823 0.000000 5.604625 9.220055 3.605715 4.493401 4.082634 1.365751 1.372359 3.604459 4.506015 6.724312 5.555608 5.630412 6.860307 8.071266 2.259642 2.709330 2.358672 0.000000 2.581151 5.235179 2.066847 3.391623 4.302660 2.734734 5.100673 6.350879 1.106637 2.790722 2.196572 2.181052 2.917894 4.285758 2.645968 3.980515 5.068618 4.098740 0.000000 3.843381 2.760452 4.228265 5.114373 6.318192 5.347931 7.694712 8.784741 2.815262 1.111033 2.174677 3.078134 2.190808 2.162761 5.174685 6.365184 7.573110 6.688987 2.740100 0.000000 4.237198 4.114363 2.702968 2.774475 3.985345 4.820786 6.522582 6.831072 2.177611 2.203568 1.107276 2.813226 2.898983 2.708554 3.933483 4.545439 5.905590 6.010832 3.093685 3.086067 0.000000 4.563891 4.359984 2.938677 3.675559 4.663781 4.163093 6.130922 6.975476 2.216159 2.236233 1.103627 3.436295 3.441672 3.029940 3.750172 4.708215 5.867437 5.362354 2.495933 2.448139 1.790914 0.000000 2.125752 5.001623 2.612055 2.626902 3.837090 4.776935 6.435974 6.701819 2.178408 3.173147 2.912014 1.108882 2.211590 4.175336 3.851695 4.426103 5.792692 5.953196 3.048442 3.964994 2.848718 3.951785 0.000000 3.124406 2.907070 4.411472 4.613670 5.943507 6.411483 8.424358 8.889525 3.293038 2.207861 3.109096 2.202388 1.103584 2.625131 5.715674 6.513972 7.904502 7.729395 3.928302 3.024871 3.180829 4.135221 2.366309 0.000000 2.405664 3.268094 4.493131 5.180988 6.436139 5.891820 8.151548 9.061981 3.141719 2.227946 3.335995 2.170517 1.102183 3.217721 5.562381 6.643966 7.913351 7.230921 3.254590 2.366052 3.933044 4.171692 2.982845 1.773680 0.000000 5.777676 2.136165 5.321536 5.692009 6.895235 6.909660 8.943430 9.586239 4.242351 2.188553 2.801554 4.569896 3.554305 1.112150 6.420151 7.288896 8.565850 8.171679 4.645273 2.526193 2.935204 2.852988 4.987031 3.703793 4.159243 0.000000 5.147343 2.044480 5.024403 5.064796 6.355042 7.078948 8.996090 9.328966 4.030514 2.180599 2.846866 3.847369 2.821435 1.104334 6.326356 7.022438 8.411973 8.364224 4.745370 3.085578 2.550116 3.473390 3.942015 2.474568 3.634864 1.797160 0.000000 0.990892 6.375205 3.101896 3.761753 4.534088 4.056100 5.780329 6.583492 2.806470 4.381627 4.206237 2.026407 3.318264 5.752867 3.666178 4.490751 5.529105 5.104926 2.876788 4.660874 4.626452 4.997168 2.341557 3.914666 3.389443 6.524789 5.862432 0.000000 5.611023 0.990831 6.467029 7.045343 8.347802 7.867307 10.171711 11.072086 5.079689 2.700859 4.142109 4.847796 3.380566 2.022334 7.573929 8.644872 9.936093 9.212907 5.216779 2.537637 4.592441 4.463645 5.481381 3.482562 3.335456 2.420365 2.878376 6.552352 0.000000 6.194355 9.791261 4.538176 5.534830 5.175789 2.091444 2.089866 4.447762 5.246009 7.333634 6.271880 6.361813 7.509011 8.710172 3.255660 3.802922 3.323741 1.094060 4.651120 7.147199 6.843790 5.990680 6.803913 8.447454 7.760642 8.771894 9.106915 5.732917 9.683812 0.000000 8.093071 11.696842 5.565709 5.395132 4.138154 4.798659 2.539701 1.018669 6.985291 9.277122 7.862395 7.885958 9.291018 10.377846 4.490751 3.361016 2.059093 3.904408 7.125358 9.616703 7.778097 7.803990 7.654566 9.843966 9.933055 10.478671 10.293561 7.369121 11.956658 4.554836 0.000000 7.411804 10.723712 4.775380 4.199267 2.852945 4.861786 3.287152 1.018171 6.243571 8.424600 7.007515 7.002569 8.377639 9.391404 4.070031 2.670252 2.075601 4.429722 6.647281 8.944756 6.714139 7.100481 6.571941 8.772168 9.138935 9.550918 9.149376 6.732739 11.108741 5.351072 1.771294 0.000000 C10H14N6O2 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 0 236.14599999999984 AuxInfo=1/0/N:11,13,14,18,10,9,12,16,17,15,8,7,6,5,4,3,2,1/CRV:4.3,8.3,9.3,10.3,12.2,13.2,14.2,15.2/rA:32OONN2N2N2N2NCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;;;;s3;;s9s10;s1s9;s10s12;s2s10;s3s6;s5s15;s7s8s16;s6s7;s9;s10;s11;s11;s12;s13;s13;s14;s14;s1;s2;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0532007 0.1895657 0.1846972 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= 9316 NPrTT= 48006 LenC2= 8184 LenP2D= 26925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.40D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 200 200 200 200 200 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -867.011738973043 -866.438497548279 0.573241424764 -867.108153183749 -0.669655635470 -867.274498516795 -0.166345333046 -867.273052179718 0.001446337078 -867.279561408171 -0.006509228453 -867.289272184433 -0.009710776262 -867.289519052966 -0.000246868533 -867.289592447980 -0.000073395014 -867.289606581430 -0.000014133450 -867.289514076446 0.000092504984 -867.289511169153 0.000002907293 -867.289514830534 -0.000003661381 -867.289514835383 -0.000000004850 -867.289514894765 -0.000000059381 -867.289514909061 -0.000000014296 -867.289514909616 -0.000000000555 -867.289514909616 0.000000000000 -867.289514909658 -0.000000000042 -867.289514910 19 8.634543331158e+02 -4.647166515512e+03 1.604995770662e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811838. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.47D-15 1.01D-09 XBig12= 4.54D+02 1.30D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.47D-15 1.01D-09 XBig12= 3.15D+02 4.04D+00. 96 vectors produced by pass 2 Test12= 9.47D-15 1.01D-09 XBig12= 9.31D-01 9.23D-02. 96 vectors produced by pass 3 Test12= 9.47D-15 1.01D-09 XBig12= 1.19D-03 2.90D-03. 69 vectors produced by pass 4 Test12= 9.47D-15 1.01D-09 XBig12= 2.99D-07 5.49D-05. 11 vectors produced by pass 5 Test12= 9.47D-15 1.01D-09 XBig12= 1.97D-11 3.23D-07. 2 vectors produced by pass 6 Test12= 9.47D-15 1.01D-09 XBig12= 2.51D-15 4.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 466 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.411 4.816 137.851 2.735 -18.198 108.950 399.001 19.913 292.031 10.703 -68.406 191.461 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2071.100S 2018-03-25T05:46:47.000+02:00 -18.76665 -18.76111 -14.09569 -14.08151 -14.05072 -14.04612 -14.01964 -14.01415 -10.01863 -9.99625 -9.97993 -9.96068 -9.96032 -9.95730 -9.94724 -9.91677 -9.91357 -9.89621 -1.02258 -0.93601 -0.92782 -0.92712 -0.88688 -0.85756 -0.81329 -0.77326 -0.75107 -0.68942 -0.66029 -0.64247 -0.61747 -0.61126 -0.57591 -0.54703 -0.53068 -0.52408 -0.51188 -0.48599 -0.47745 -0.47382 -0.44522 -0.44091 -0.43418 -0.42432 -0.40443 -0.40316 -0.39080 -0.37672 -0.36397 -0.35069 -0.34060 -0.33303 -0.32389 -0.31319 -0.30163 -0.29972 -0.28817 -0.27810 -0.27318 -0.27143 -0.25803 -0.24123 -0.22787 -0.22138 -0.22049 -0.21866 -0.09793 -0.05542 -0.03840 0.02876 0.03489 0.04266 0.06290 0.06818 0.08075 0.08824 0.09018 0.09521 0.11150 0.11468 0.12145 0.12325 0.13147 0.13455 0.14463 0.15087 0.15493 0.16745 0.17215 0.17842 0.18996 0.19610 0.20145 0.20637 0.20873 0.22097 0.22854 0.23265 0.23948 0.25069 0.26180 0.26584 0.26803 0.27430 0.29070 0.29801 0.30008 0.31235 0.31545 0.32384 0.33417 0.33693 0.34694 0.35413 0.36860 0.37466 0.38584 0.38947 0.39783 0.40702 0.41215 0.41664 0.42430 0.43297 0.44307 0.44759 0.46726 0.47075 0.48928 0.49603 0.50971 0.51301 0.51699 0.53615 0.54620 0.55736 0.56869 0.58089 0.60327 0.60992 0.62543 0.63479 0.65879 0.66049 0.66796 0.69732 0.70433 0.70970 0.72641 0.73164 0.79102 0.79484 0.80759 0.81759 0.84765 0.85232 0.86307 0.89149 0.89320 0.90600 0.93316 0.94839 0.95847 0.98260 0.99732 1.00624 1.01620 1.03254 1.04318 1.05540 1.07590 1.09171 1.11294 1.12551 1.14704 1.16305 1.17367 1.20784 1.24167 1.26960 1.29139 1.30557 1.37604 1.40155 1.45176 1.46228 1.48667 1.55603 1.67118 1.76151 22.30879 22.43710 22.46690 22.53398 22.54584 22.59480 22.62325 22.66006 22.67567 22.68179 31.38661 31.42946 31.46013 31.50109 31.52489 31.54787 41.48286 41.52359 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 O O N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.442133 -0.425703 -0.211731 -0.071290 -0.091611 -0.025179 -0.067409 -0.602928 -0.108608 -0.051750 -0.532766 -0.116879 -0.477529 -0.420907 0.140596 -0.144824 0.212742 -0.341225 0.288682 0.232227 0.234157 0.244037 0.251805 0.241914 0.250235 0.200345 0.219037 0.344445 0.331891 0.249374 0.340567 0.350418 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 N N N N N N C C C C C C C C C C -0.097688 -0.093813 -0.211731 -0.071290 -0.091611 -0.025179 -0.067409 0.088057 0.180073 0.180477 -0.054572 0.134926 0.014620 -0.001526 0.140596 -0.144824 0.212742 -0.091850 0.00000 -1.06210808e+00 -2.27893777e-01 -5.52555994e-01 2.26410549e+02 4.81599824e+00 1.37850526e+02 2.73537968e+00 -1.81977101e+01 1.08949635e+02 -41.0469 -12.8246 -6.1950 -0.0001 0.0004 0.0006 5.0729 15.0527 38.8633 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -41.0132 14.7401 38.7959 54.9709 100.4049 125.2640 150.7919 193.6539 202.3930 211.2617 259.2992 270.8112 299.7305 311.7502 322.9636 361.6165 405.6412 430.9732 459.4782 503.4298 514.6055 536.6670 554.7326 557.9603 559.6617 598.1019 626.7389 658.3143 674.8633 695.6567 749.9785 804.3145 818.5991 849.1432 865.2211 894.2036 932.9646 939.9974 952.4196 961.1752 969.7407 978.6342 1017.5367 1044.3718 1050.2259 1077.0273 1088.9411 1112.8754 1139.2598 1158.7700 1175.0354 1188.3833 1217.9663 1235.2735 1240.3925 1253.1904 1270.8477 1278.4128 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