Gaussian 09 GINC-KIMIK2023 CBGUSER 000206842 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.2001999999998 0 1 AuxInfo=1/0/N:23,21,22,19,20,8,9,12,15,17,18,10,16,11,13,14,7,5,4,6,1,2,3/E:(2,3)(4,5)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1,23.1/rA:36O1O1O1NN2NC3CCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2s3;s4;;s4s8;s7s8;s7;s10;s1s4;s5s11;s11;s6s12s15;s5s13;s14;s18;s18;s19;s20;s21s22;s8;s8;s9;s9;s12;s15;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4013.inp" -scrdir="/scratch/" chk=000206842.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 000206842 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 4 4 5 5 6 7 7 8 8 8 8 9 9 10 11 11 12 12 13 14 15 15 17 17 18 18 19 19 20 20 21 21 22 22 23 13 6 6 7 9 13 14 17 16 10 11 9 10 24 25 26 27 12 14 15 16 28 17 18 16 29 30 31 19 20 21 32 22 33 23 34 23 35 36 1.21 1.2207 1.221 1.4064 1.5106 1.4248 1.2926 1.4594 1.4725 1.44 1.4008 1.5486 1.5028 1.107 1.1066 1.1092 1.1104 1.3715 1.4837 1.4105 1.4212 1.0952 1.5224 1.495 1.3953 1.101 1.118 1.1274 1.4034 1.4017 1.3965 1.0892 1.3982 1.0902 1.3997 1.0893 1.3981 1.0894 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 7 7 9 14 2 2 3 4 4 10 9 9 9 10 10 24 4 4 4 8 8 26 7 7 8 7 7 14 10 10 16 1 1 4 5 5 11 11 11 16 6 6 12 5 5 5 13 13 30 14 14 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 13 13 17 3 16 16 10 11 11 10 24 25 24 25 25 8 26 27 26 27 27 8 12 12 14 15 15 16 28 28 4 17 17 11 18 18 16 29 29 12 15 15 13 30 31 30 31 31 19 20 20 21 32 32 22 33 33 23 34 34 23 35 35 22 36 36 109.8719 128.6656 120.3193 123.7423 124.7169 117.6679 117.6151 109.7116 128.8309 121.41 104.5616 111.6554 111.3579 111.3865 111.5968 106.3979 105.1109 110.0081 108.8829 112.9397 112.3058 107.5357 109.915 120.5819 129.5025 122.3642 117.2337 120.304 117.8174 122.5515 119.6312 118.2765 123.9569 117.6495 128.1438 116.209 115.6308 120.8394 119.6968 119.4632 118.546 119.5514 121.8963 117.0179 111.8164 105.3352 109.0255 107.1084 105.7762 119.6302 120.0604 120.3071 119.6544 120.1657 120.1788 119.6489 120.0452 120.3024 120.1598 119.8785 119.9617 120.1618 119.795 120.0426 120.0632 119.9311 120.0056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 9 9 13 13 7 7 7 13 13 13 7 7 9 9 17 17 14 14 14 2 2 3 3 4 4 11 11 4 4 10 10 10 10 10 24 24 24 25 25 25 9 9 24 24 25 25 7 7 8 8 7 7 15 15 7 7 14 14 10 10 28 28 1 1 1 4 4 4 5 5 11 11 11 11 29 29 14 14 20 20 14 14 19 19 18 18 32 32 18 18 33 33 19 19 34 34 20 20 35 35 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 7 7 7 7 9 9 9 9 9 9 13 13 13 13 14 14 17 17 17 16 16 16 16 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 11 10 11 8 26 27 8 26 27 1 17 1 17 11 18 13 30 31 12 15 12 15 8 12 8 12 14 15 14 15 4 26 27 4 26 27 4 26 27 7 12 7 12 7 12 16 28 16 28 5 18 5 18 16 29 16 29 6 15 6 15 5 30 31 5 30 31 19 20 19 20 6 12 6 12 21 32 21 32 22 33 22 33 23 34 23 34 23 35 23 35 22 36 22 36 21 36 21 36 7.8068 -169.6758 -159.7967 22.7207 -9.4509 -131.3198 111.0708 159.3523 37.4834 -80.1259 -178.6879 5.0885 14.8379 -161.3858 -3.4431 178.1054 59.8314 -66.9152 178.6636 178.9424 -1.9544 -0.9732 178.13 -2.8159 177.4443 174.8865 -4.8533 5.949 -177.6471 -171.2741 5.1298 7.3275 127.2697 -110.9094 -113.2372 6.705 128.526 127.9855 -112.0724 9.7486 -3.0833 176.6263 117.6602 -62.6301 -123.5822 56.1275 1.014 -178.9956 -178.6689 1.3215 -32.5765 145.8826 151.1271 -30.4137 -1.8185 178.4646 174.6634 -5.0535 -178.6189 2.3 1.3904 -177.6907 126.9692 -104.9262 9.0931 -57.0407 71.0639 -174.9168 121.9888 -57.4708 -56.6605 123.8799 179.0097 -1.9182 -1.2728 177.7993 179.9702 -0.4043 -0.5715 179.0539 -179.7311 0.9559 0.813 -178.5 -0.033 179.9258 -179.6584 0.3004 -0.4511 179.8115 178.8601 -0.8773 0.393 -179.7604 -179.5658 0.2809 -0.1493 -179.9959 179.5874 -0.2592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 70647 LenC2= 11901 LenP2D= 38420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.91D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00675 0.00734 0.00958 0.01261 0.01353 0.01530 0.01553 0.01630 0.01719 0.01773 0.01970 0.02021 0.02051 0.02059 0.02088 0.02104 0.02106 0.02110 0.02114 0.02118 0.02171 0.02181 0.02237 0.02773 0.03386 0.03858 0.04067 0.05461 0.05883 0.06025 0.07743 0.07975 0.08143 0.08294 0.09231 0.10357 0.11612 0.12393 0.15893 0.15950 0.16000 0.16000 0.16001 0.16008 0.16032 0.17544 0.21361 0.21997 0.22011 0.22096 0.23200 0.23547 0.23576 0.23812 0.24314 0.24598 0.24872 0.24973 0.24995 0.25026 0.25844 0.26815 0.29270 0.29459 0.30178 0.30935 0.31410 0.31781 0.32525 0.32686 0.32864 0.32938 0.33509 0.33583 0.33852 0.34239 0.34823 0.34880 0.34889 0.34895 0.35027 0.35160 0.35917 0.37339 0.38072 0.40229 0.41626 0.41776 0.42650 0.43018 0.44248 0.45336 0.45601 0.45772 0.46205 0.47445 0.50066 0.66373 0.73922 0.94990 0.98588 RFO step: Lambda=-5.28486857D-07. 1 2 3 0.00193702 0.00000224 0.00000000 0.00000138 0.00000089 0.00000089 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.37784 2.44287 2.44586 2.66276 2.83430 2.66504 2.49434 2.79594 2.79243 2.69879 2.69474 2.94564 2.87902 2.09048 2.08346 2.07972 2.08729 2.63319 2.83133 2.68450 2.68584 2.06549 2.90578 2.83219 2.65882 2.06548 2.10451 2.07822 2.68650 2.68639 2.66830 2.06972 2.66234 2.06769 2.67091 2.06996 2.67601 2.07019 2.07049 1.91820 2.21147 2.11428 2.09003 2.16270 2.06459 2.05589 1.91202 2.23479 2.13390 1.80424 1.94086 1.95041 1.92993 1.96386 1.87552 1.81213 1.90419 1.90452 1.99982 1.95083 1.88940 1.90901 2.10063 2.27342 2.12432 2.03216 2.12435 2.05137 2.14590 2.08591 2.11495 2.17004 1.99654 2.17361 2.03435 2.07496 2.10472 2.10413 2.07431 2.06988 2.07374 2.13927 1.98450 1.94717 1.89135 1.87598 1.85920 1.90243 2.13198 2.07592 2.07460 2.10299 2.09728 2.08260 2.10430 2.06425 2.11460 2.09776 2.08949 2.09593 2.09793 2.09121 2.09404 2.08871 2.09687 2.09761 0.22642 -2.84005 -2.61737 0.59935 -0.34509 -2.48467 1.73740 2.51809 0.37851 -1.68261 3.05190 -0.03043 0.23850 -2.84383 -0.11053 3.05673 1.27449 -0.85063 -2.94513 3.12485 -0.04191 -0.01896 3.09746 -0.00357 3.12222 3.06806 -0.08933 0.08241 -3.13181 -2.97544 0.09352 0.32049 2.39559 -1.73007 -1.75067 0.32443 2.48196 2.43667 -1.77141 0.38611 -0.20485 2.95461 1.87386 -1.24986 -2.31192 0.84754 0.01758 -3.11874 3.13963 0.00331 -0.64190 2.47347 2.57615 -0.59167 -0.03019 3.11883 3.03877 -0.09539 -3.12245 0.04531 0.01406 -3.10137 2.06812 -2.05088 -0.01385 -1.13487 1.02932 3.06635 2.59047 -0.51102 -0.52697 2.65473 3.12900 -0.03882 -0.01990 3.09547 -3.10947 0.00515 -0.00796 3.10666 3.11586 -0.01730 0.01304 -3.12012 -0.00291 3.13460 -3.11776 0.01975 -0.00726 3.13214 3.12566 -0.01813 0.00883 -3.13415 -3.12866 0.01154 -0.00377 3.13921 3.14002 -0.00019 0.00015 -0.00002 -0.00002 0.00009 0.00006 -0.00017 0.00004 -0.00004 -0.00017 -0.00003 -0.00011 -0.00004 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00015 -0.00002 0.00006 -0.00001 -0.00004 0.00005 0.00003 0.00003 0.00002 0.00005 0.00000 0.00001 -0.00005 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00006 -0.00001 -0.00001 -0.00005 -0.00006 0.00010 0.00000 -0.00004 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00003 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00004 0.00006 0.00000 -0.00007 -0.00001 -0.00001 0.00002 0.00004 -0.00010 0.00006 -0.00004 0.00005 -0.00001 0.00004 0.00000 -0.00004 0.00005 0.00002 -0.00007 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00003 0.00004 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00003 0.00002 -0.00005 -0.00004 -0.00004 -0.00002 -0.00002 -0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00003 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 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0.00006 -0.00006 0.00004 0.00002 -0.00006 -0.00001 -0.00002 0.00002 -0.00001 -0.00003 0.00004 0.00099 0.00085 0.00028 0.00013 -0.00201 -0.00214 -0.00228 -0.00150 -0.00162 -0.00177 0.00047 0.00040 -0.00013 -0.00020 0.00182 -0.00160 -0.00151 -0.00186 -0.00145 0.00006 0.00009 0.00000 0.00003 0.00049 0.00046 0.00062 0.00059 -0.00037 0.00011 -0.00053 -0.00005 0.00221 0.00224 0.00266 0.00288 0.00291 0.00334 0.00281 0.00285 0.00327 -0.00172 -0.00168 -0.00245 -0.00242 -0.00236 -0.00233 -0.00056 -0.00024 -0.00060 -0.00028 -0.00087 0.00262 -0.00137 0.00211 -0.00050 -0.00033 -0.00001 0.00016 0.00004 0.00000 -0.00027 -0.00030 -0.00010 0.00025 -0.00017 -0.00001 0.00034 -0.00007 0.00158 0.00179 -0.00163 -0.00142 0.00051 0.00054 0.00034 0.00038 0.00019 0.00002 -0.00002 -0.00019 -0.00015 -0.00017 0.00005 0.00003 -0.00005 -0.00002 0.00012 0.00015 -0.00001 -0.00003 0.00001 -0.00002 0.00009 -0.00016 0.00006 -0.00019 -0.00006 0.00019 -0.00003 0.00021 0.00024 0.00012 0.00011 0.00017 0.00019 -0.00054 0.00006 -0.00008 -0.00030 -0.00011 -0.00019 -0.00018 -0.00001 0.00008 -0.00006 0.00000 0.00004 0.00001 -0.00034 0.00003 0.00006 -0.00005 0.00000 0.00015 0.00005 0.00003 0.00007 0.00010 0.00005 -0.00007 -0.00012 -0.00007 0.00002 -0.00004 0.00000 -0.00003 -0.00013 -0.00003 -0.00002 -0.00027 -0.00012 0.00055 0.00022 -0.00012 0.00010 0.00002 0.00002 -0.00007 0.00007 -0.00003 -0.00045 0.00044 -0.00032 0.00026 0.00008 -0.00017 0.00006 -0.00026 0.00011 0.00005 0.00017 -0.00010 0.00014 -0.00003 0.00021 -0.00010 -0.00007 -0.00014 0.00001 0.00013 0.00015 -0.00050 0.00033 -0.00004 -0.00012 0.00023 0.00009 0.00005 -0.00014 0.00007 -0.00004 -0.00003 0.00042 0.00004 -0.00006 -0.00002 -0.00013 -0.00029 0.00016 -0.00013 -0.00005 0.00000 0.00001 -0.00002 0.00003 0.00004 -0.00007 0.00003 0.00003 -0.00006 0.00000 -0.00002 0.00002 -0.00002 -0.00003 0.00005 0.00072 0.00048 0.00004 -0.00020 -0.00127 -0.00133 -0.00142 -0.00076 -0.00082 -0.00091 0.00028 0.00063 -0.00034 0.00001 0.00201 -0.00162 -0.00182 -0.00213 -0.00176 -0.00010 -0.00002 0.00024 0.00032 0.00016 0.00029 0.00037 0.00050 -0.00023 0.00044 -0.00049 0.00018 0.00132 0.00134 0.00169 0.00194 0.00195 0.00231 0.00185 0.00186 0.00222 -0.00096 -0.00110 -0.00166 -0.00181 -0.00160 -0.00175 -0.00063 -0.00025 -0.00047 -0.00009 -0.00092 0.00279 -0.00162 0.00208 -0.00073 -0.00060 -0.00004 0.00008 0.00017 0.00008 -0.00020 -0.00029 0.00036 0.00068 0.00027 0.00002 0.00035 -0.00006 0.00090 0.00128 -0.00251 -0.00213 0.00053 0.00062 0.00041 0.00050 0.00043 0.00015 0.00004 -0.00024 -0.00036 -0.00032 0.00001 0.00005 -0.00007 -0.00014 0.00020 0.00013 -0.00003 -0.00006 -0.00007 -0.00010 0.00005 -0.00014 0.00013 -0.00007 -0.00001 0.00019 0.00003 0.00023 2.37808 2.44299 2.44598 2.66293 2.83449 2.66451 2.49440 2.79586 2.79213 2.69868 2.69455 2.94547 2.87901 2.09056 2.08340 2.07972 2.08732 2.63320 2.83100 2.68454 2.68590 2.06544 2.90578 2.83233 2.65887 2.06551 2.10458 2.07832 2.68656 2.68633 2.66819 2.06965 2.66235 2.06765 2.67092 2.06992 2.67588 2.07016 2.07047 1.91793 2.21134 2.11483 2.09025 2.16258 2.06469 2.05591 1.91203 2.23472 2.13397 1.80421 1.94041 1.95085 1.92961 1.96413 1.87560 1.81196 1.90425 1.90426 1.99993 1.95088 1.88956 1.90891 2.10076 2.27338 2.12453 2.03206 2.12428 2.05123 2.14591 2.08603 2.11510 2.16955 1.99687 2.17357 2.03422 2.07519 2.10481 2.10418 2.07417 2.06996 2.07370 2.13924 1.98493 1.94722 1.89128 1.87596 1.85907 1.90214 2.13215 2.07580 2.07455 2.10300 2.09729 2.08259 2.10433 2.06429 2.11453 2.09779 2.08952 2.09586 2.09794 2.09119 2.09406 2.08869 2.09684 2.09765 0.22714 -2.83956 -2.61734 0.59915 -0.34636 -2.48600 1.73598 2.51733 0.37770 -1.68351 3.05218 -0.02981 0.23817 -2.84382 -0.10852 3.05511 1.27268 -0.85276 -2.94690 3.12475 -0.04193 -0.01873 3.09778 -0.00341 3.12251 3.06844 -0.08883 0.08218 -3.13137 -2.97593 0.09371 0.32181 2.39693 -1.72838 -1.74873 0.32639 2.48427 2.43852 -1.76955 0.38833 -0.20581 2.95351 1.87220 -1.25167 -2.31353 0.84579 0.01695 -3.11899 3.13916 0.00322 -0.64282 2.47625 2.57453 -0.58959 -0.03092 3.11822 3.03873 -0.09531 -3.12228 0.04539 0.01386 -3.10165 2.06848 -2.05019 -0.01357 -1.13485 1.02967 3.06629 2.59137 -0.50973 -0.52949 2.65260 3.12953 -0.03820 -0.01949 3.09597 -3.10905 0.00530 -0.00792 3.10643 3.11550 -0.01762 0.01305 -3.12008 -0.00298 3.13445 -3.11756 0.01988 -0.00729 3.13208 3.12559 -0.01823 0.00888 -3.13429 -3.12853 0.01148 -0.00378 3.13940 3.14005 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000035 0.008802 0.001937 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.734255e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 4 4 5 5 6 7 7 8 8 8 8 9 9 10 11 11 12 12 13 14 15 15 17 17 18 18 19 19 20 20 21 21 22 22 23 13 6 6 7 9 13 14 17 16 10 11 9 10 24 25 26 27 12 14 15 16 28 17 18 16 29 30 31 19 20 21 32 22 33 23 34 23 35 36 1.2583 1.2927 1.2943 1.4091 1.4998 1.4103 1.3199 1.4795 1.4777 1.4281 1.426 1.5588 1.5235 1.1062 1.1025 1.1005 1.1045 1.3934 1.4983 1.4206 1.4213 1.093 1.5377 1.4987 1.407 1.093 1.1137 1.0997 1.4216 1.4216 1.412 1.0952 1.4088 1.0942 1.4134 1.0954 1.4161 1.0955 1.0957 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 7 7 9 14 2 2 3 4 4 10 9 9 9 10 10 24 4 4 4 8 8 26 7 7 8 7 7 14 10 10 16 1 1 4 5 5 11 11 11 16 6 6 12 5 5 5 13 13 30 14 14 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 13 13 17 3 16 16 10 11 11 10 24 25 24 25 25 8 26 27 26 27 27 8 12 12 14 15 15 16 28 28 4 17 17 11 18 18 16 29 29 12 15 15 13 30 31 30 31 31 19 20 20 21 32 32 22 33 33 23 34 34 23 35 35 22 36 36 109.9048 126.7077 121.1393 119.75 123.9137 118.2922 117.794 109.5504 128.0442 122.2634 103.3756 111.2032 111.7503 110.577 112.5211 107.4594 103.8273 109.1022 109.1209 114.5812 111.7741 108.2544 109.378 120.3571 130.2572 121.7144 116.4342 121.7161 117.5347 122.951 119.5136 121.1775 124.3342 114.3934 124.5385 116.5595 118.8862 120.5914 120.5578 118.8494 118.5955 118.8167 122.5712 113.7038 111.5648 108.3661 107.4855 106.5244 109.0012 122.1536 118.9416 118.8658 120.4926 120.1652 119.3243 120.5676 118.2727 121.1579 120.1925 119.7191 120.0879 120.2027 119.8175 119.9796 119.6741 120.1419 120.184 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 9 9 13 13 7 7 7 13 13 13 7 7 9 9 17 17 14 14 14 2 2 3 3 4 4 11 11 4 4 10 10 10 10 10 24 24 24 25 25 25 9 9 24 24 25 25 7 7 8 8 7 7 15 15 7 7 14 14 10 10 28 28 1 1 1 4 4 4 5 5 11 11 11 11 29 29 14 14 20 20 14 14 19 19 18 18 32 32 18 18 33 33 19 19 34 34 20 20 35 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 7 7 7 7 9 9 9 9 9 9 13 13 13 13 14 14 17 17 17 16 16 16 16 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 11 10 11 8 26 27 8 26 27 1 17 1 17 11 18 13 30 31 12 15 12 15 8 12 8 12 14 15 14 15 4 26 27 4 26 27 4 26 27 7 12 7 12 7 12 16 28 16 28 5 18 5 18 16 29 16 29 6 15 6 15 5 30 31 5 30 31 19 20 19 20 6 12 6 12 21 32 21 32 22 33 22 33 23 34 23 34 23 35 23 35 22 36 22 36 21 36 21 12.9728 -162.7226 -149.9645 34.34 -19.7724 -142.3609 99.5456 144.2757 21.6872 -96.4064 174.8612 -1.7437 13.6652 -162.9397 -6.333 175.1379 73.0229 -48.7373 -168.7436 179.0408 -2.4012 -1.0865 177.4714 -0.2044 178.8901 175.7872 -5.1183 4.7216 -179.4396 -170.4802 5.3585 18.3627 137.2572 -99.1258 -100.3059 18.5886 142.2056 139.611 -101.4945 22.1225 -11.7373 169.2866 107.3645 -71.6116 -132.4634 48.5604 1.0071 -178.6909 179.8877 0.1897 -36.7782 141.7191 147.6025 -33.9001 -1.7298 178.6957 174.1089 -5.4656 -178.9032 2.596 0.8056 -177.6952 118.4947 -117.5066 -0.7933 -65.0232 58.9756 175.6889 148.423 -29.279 -30.1932 152.1048 179.2782 -2.2242 -1.1401 177.3575 -178.1597 0.295 -0.456 177.9987 178.5257 -0.9914 0.7473 -178.7699 -0.1668 179.5991 -178.6344 1.1314 -0.4161 179.4584 179.0869 -1.0385 0.506 -179.5735 -179.259 0.6615 -0.216 179.8635 179.9096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2001999999998 AuxInfo=1/0/N:23,21,22,19,20,8,9,12,15,17,18,10,16,11,13,14,7,5,4,6,1,2,3/E:(2,3)(4,5)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1,23.1/rA:36O1O1O1NN2NC3CCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2s3;s4;;s4s8;s7s8;s7;s10;s1s4;s5s11;s11;s6s12s15;s5s13;s14;s18;s18;s19;s20;s21s22;s8;s8;s9;s9;s12;s15;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.425165 0.000000 8.486601 2.163070 0.000000 2.264370 6.326726 6.247309 0.000000 3.528973 6.281399 7.199403 3.098490 0.000000 7.821816 1.220746 1.221008 5.627692 6.162613 0.000000 3.599502 4.922270 4.929751 1.406431 3.098119 4.239512 0.000000 4.248818 6.129765 5.223212 2.428883 5.331755 5.084158 2.409686 0.000000 2.787464 7.031693 6.484795 1.510553 4.598924 6.130952 2.388331 1.548577 0.000000 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100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13244 0.85922 0.97370 0.83953 1.14231 1.15460 1.11288 0.34125 0.26163 0.36536 1.13259 0.85894 0.98178 0.90420 0.96443 1.35150 1.03579 0.20081 0.41878 0.33462 1.13259 0.85894 0.98105 0.90383 1.09971 1.17883 1.07461 0.28143 0.31869 0.35963 1.15925 0.83091 0.82563 0.74365 0.98878 0.97006 1.10777 0.19593 0.06430 0.35539 1.15976 0.83026 0.88465 0.75551 1.05477 1.00935 0.85521 0.15416 0.05571 0.21102 1.15948 0.83052 0.89911 0.56347 0.97232 1.02899 0.98618 0.08414 0.18263 0.27316 1.17436 0.81366 0.76155 0.40527 0.94119 0.84003 0.80142 0.00757 0.02642 0.14712 1.17420 0.81419 0.72048 0.66209 0.90688 0.85569 0.93740 0.14552 0.09622 0.23545 1.17435 0.81421 0.73514 0.64011 0.77362 0.91050 0.93607 0.09242 0.09423 0.20700 1.17433 0.81382 0.75317 0.40089 0.87402 0.93435 0.80426 -0.10229 -0.14055 0.18971 1.17425 0.81377 0.74755 0.40485 0.89686 0.92298 0.82831 -0.15966 -0.19676 0.19266 1.17431 0.81393 0.74714 0.61596 0.91429 0.95466 0.77240 0.21257 0.19312 0.20176 1.17452 0.81402 0.79484 0.26007 0.85246 0.83599 0.81260 0.09325 0.09524 0.11854 1.17439 0.81374 0.76710 0.41419 0.92015 0.88639 0.77194 0.08306 0.08133 0.20484 1.17435 0.81383 0.75063 0.63549 0.95259 0.91733 0.75417 0.17674 0.16607 0.20350 1.17431 0.81390 0.76167 0.36486 0.94085 0.79525 0.86412 -0.23842 -0.05294 0.19265 1.17425 0.81415 0.73136 0.69645 0.82321 0.95010 0.90049 0.11601 0.22734 0.15907 1.17432 0.81380 0.75323 0.43575 0.89958 0.81311 0.90668 -0.11690 0.13185 -0.17521 1.17436 0.81397 0.75287 0.53600 0.93358 0.78942 0.90601 0.13416 0.20438 0.13972 1.17437 0.81397 0.75427 0.54335 0.90894 0.79246 0.92176 0.04560 0.21353 0.23030 1.17438 0.81411 0.75608 0.51086 0.91171 0.79007 0.92003 -0.02645 0.22011 0.15115 1.17439 0.81411 0.75598 0.51451 0.92611 0.78755 0.90772 0.10312 0.19242 0.04902 1.17440 0.81413 0.75653 0.52671 0.93204 0.78849 0.89698 0.12772 0.20772 0.01240 0.50918 0.23719 0.50888 0.23989 0.50877 0.23472 0.51057 0.23416 0.50553 0.19374 0.50115 0.18741 0.50143 0.26004 0.50036 0.23228 0.51893 0.23161 0.51629 0.22641 0.51864 0.24758 0.51853 0.24768 0.51845 0.24645 -2.1416 1.1554 0.8928 2.5920 -110.2995 -174.0068 -123.2183 -1.1765 -2.3151 -9.9827 25.5420 -38.1652 12.6232 -1.1765 -2.3151 -9.9827 0.3033 39.6912 1.7544 33.6002 -25.0101 12.7557 3.3386 4.5642 4.2826 -7.4304 -4325.4907 -4764.7967 -573.0738 35.6382 -44.8244 201.1035 -198.2508 23.9762 -62.1078 -1644.1772 -862.5406 -712.2292 -67.2560 30.5623 20.6802 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2001999999998 AuxInfo=1/0/N:23,21,22,19,20,8,9,12,15,17,18,10,16,11,13,14,7,5,4,6,1,2,3/E:(2,3)(4,5)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1,23.1/rA:36O1O1O1NN2NC3CCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2s3;s4;;s4s8;s7s8;s7;s10;s1s4;s5s11;s11;s6s12s15;s5s13;s14;s18;s18;s19;s20;s21s22;s8;s8;s9;s9;s12;s15;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.513361 0.000000 8.571503 2.283275 0.000000 2.325842 6.395647 6.310794 0.000000 3.512253 6.340160 7.284104 3.063693 0.000000 7.860575 1.292711 1.294295 5.642437 6.185677 0.000000 3.645601 4.988454 4.992017 1.409070 3.085197 4.249821 0.000000 4.238110 6.245456 5.303185 2.407655 5.291922 5.134707 2.409257 0.000000 2.858564 7.106094 6.544681 1.499849 4.544577 6.148574 2.382030 1.558766 0.000000 4.572130 4.786147 4.155430 2.317728 4.506260 3.755471 1.428138 1.523513 2.418591 0.000000 4.441023 4.190835 4.830080 2.548630 2.495915 3.796836 1.425995 3.773391 3.755815 2.499456 0.000000 5.902958 3.656513 2.763484 3.630643 5.278713 2.492799 2.447991 2.646969 3.788582 1.393425 2.895573 0.000000 1.258298 7.281377 7.461775 1.410280 2.526396 6.680191 2.519916 3.671946 2.534969 3.629959 3.200751 4.876346 0.000000 4.307253 5.143400 6.170148 3.087945 1.319948 5.031163 2.554327 4.940383 4.506779 3.869794 1.498277 4.388482 3.151288 0.000000 5.806703 2.770632 3.642128 3.773392 3.717809 2.483439 2.419731 4.326670 4.744549 2.823865 1.420578 2.480475 4.566351 2.549655 0.000000 6.392707 2.380220 2.375376 4.166602 4.922671 1.477692 2.772455 3.883544 4.743129 2.406813 2.456017 1.421284 5.221224 3.835846 1.406987 0.000000 2.475949 6.849179 7.449563 2.478817 1.479548 6.491658 2.900502 4.697649 3.873514 4.209883 2.907354 5.184906 1.537670 2.422701 4.198086 5.139036 0.000000 5.607596 5.142921 6.546318 4.438754 2.399479 5.328327 3.811149 6.145800 5.766926 4.974372 2.580795 5.239365 4.536401 1.498728 3.060287 4.413413 3.781577 0.000000 6.485193 4.731371 6.106620 5.001962 3.655224 4.955521 4.203648 6.311845 6.113833 5.088614 3.052062 5.128194 5.418059 2.556375 3.111958 4.244141 4.943978 1.421636 0.000000 6.260569 6.112463 7.745878 5.512511 2.844316 6.483334 5.043838 7.417594 6.917719 6.285339 3.824132 6.569348 5.302935 2.515771 4.282018 5.675096 4.282999 1.421578 2.448104 0.000000 7.753727 5.393641 6.973317 6.384133 4.812071 5.845224 5.611816 7.668730 7.468832 6.443410 4.445334 6.369963 6.738283 3.846432 4.337360 5.391054 6.195837 2.460077 1.412005 2.824564 0.000000 7.566372 6.632676 8.440742 6.789726 4.227924 7.181002 6.263052 8.599013 8.138254 7.421512 5.003559 7.574365 6.644861 3.817226 5.236042 6.572308 5.680717 2.458208 2.824587 1.408848 2.446361 0.000000 8.235303 6.314834 8.099403 7.167510 5.046789 6.904256 6.505794 8.714024 8.384315 7.494178 5.259290 7.493102 7.272490 4.342201 5.262921 6.455401 6.509495 2.844189 2.449231 2.448962 1.413386 1.416086 0.000000 4.519892 6.618912 5.536929 3.015321 5.821578 5.481004 3.068271 1.106237 2.213783 2.174752 4.393082 3.069246 4.052656 5.578522 4.873217 4.332837 5.006987 6.878525 7.160359 8.089705 8.540056 9.329828 9.534003 0.000000 5.066540 6.579258 5.375027 3.294052 6.167252 5.399741 3.249560 1.102519 2.217876 2.196218 4.524458 2.972493 4.596927 5.714655 4.924827 4.302072 5.693256 6.782947 6.746271 8.115764 8.033301 9.210850 9.179924 1.780778 0.000000 2.515065 8.015335 7.414737 2.130983 5.003460 7.052939 3.239330 2.251257 1.100538 3.315039 4.588069 4.670730 2.628700 5.209662 5.638860 5.655485 4.064698 6.550862 7.040073 7.592026 8.400291 8.866408 9.229929 2.439042 2.887890 0.000000 3.257255 7.528517 6.970772 2.134216 4.907433 6.587998 2.963970 2.219710 1.104544 3.019604 4.199574 4.293187 3.088727 4.818620 5.185017 5.213261 4.472429 5.898354 6.080186 7.068336 7.352125 8.187188 8.317140 3.065614 2.409359 1.786824 0.000000 6.734020 3.974212 2.415297 4.506807 6.362637 2.689421 3.458656 2.982583 4.374367 2.189320 3.987655 1.093010 5.793044 5.479571 3.456517 2.178371 6.198917 6.285462 6.068009 7.622554 7.240150 8.580672 8.417515 3.220930 3.008721 5.187074 4.838193 0.000000 6.591023 2.411042 3.952442 4.710380 3.999364 2.668140 3.425948 5.419180 5.780068 3.915824 2.188952 3.453900 5.338234 2.785914 1.093006 2.158316 4.723177 2.814855 2.790101 3.842630 3.791657 4.616309 4.598470 5.951668 5.998464 6.661874 6.179769 4.331355 0.000000 3.145479 6.306236 6.858756 2.719798 2.154192 5.937522 2.792355 4.529504 4.039202 3.920981 2.778665 4.740145 2.152607 2.700300 3.842011 4.662078 1.113658 4.108266 5.231307 4.669110 6.518359 6.073576 6.878497 4.658006 5.591520 4.230217 4.832690 5.710027 4.381299 0.000000 2.560254 7.843063 8.506185 3.373565 2.103301 7.539008 3.976379 5.596144 4.636802 5.250502 3.981606 6.256105 2.129745 3.302176 5.243066 6.212808 1.099744 4.489677 5.753191 4.698574 6.907062 6.055786 7.040949 5.817934 6.598541 4.618657 5.206260 7.251323 5.683817 1.801997 0.000000 6.361689 4.305144 5.353345 4.602845 3.994566 4.312214 3.700496 5.567353 5.523825 4.357009 2.758982 4.324180 5.287210 2.788256 2.691708 3.565505 5.078328 2.187564 1.095249 3.445188 2.169823 3.919545 3.436293 6.467648 5.883329 6.528903 5.437896 5.197950 2.643656 5.302795 6.007658 0.000000 5.921091 6.695351 8.280099 5.511900 2.531969 7.019383 5.211407 7.582667 6.979697 6.538564 4.095620 6.944315 5.044728 2.687800 4.725678 6.129436 3.832018 2.166020 3.431367 1.094174 3.918481 2.185689 3.447892 8.153023 8.383907 7.518545 7.230910 8.021704 4.376910 4.231722 4.031632 4.339572 0.000000 8.510893 5.498638 6.967604 7.000478 5.767103 5.953625 6.172059 8.031585 7.941367 6.823015 5.101985 6.622393 7.505409 4.727755 4.826969 5.669915 7.100250 3.449559 2.174195 3.919897 1.095374 3.440761 2.179405 8.948181 8.260416 8.931576 7.735055 7.382261 4.306498 7.401509 7.867235 2.491510 5.013737 0.000000 8.211385 7.526157 9.417253 7.652441 4.889796 8.143318 7.201843 9.562930 9.039156 8.406924 5.950914 8.584732 7.360457 4.687473 6.210538 7.565503 6.291640 3.448488 3.920081 2.172518 3.439743 1.095497 2.180774 10.256413 10.216464 9.703762 9.109412 9.600869 5.552769 6.697226 6.506609 5.015032 2.519794 4.347433 0.000000 9.283191 7.022993 8.867832 8.240372 6.114505 7.705498 7.573141 9.744703 9.428782 8.519328 6.329325 8.455861 8.346838 5.437805 6.249689 7.383425 7.583603 3.939832 3.442162 3.441692 2.180216 2.183098 1.095654 10.583192 10.165553 10.286808 9.314896 9.339546 5.525525 7.959258 8.076764 4.339556 4.356115 2.512727 2.514368 0.000000 0.2834668 0.2431942 0.1435459 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= 249 249 249 249 249 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 13530 NPrTT= 70647 LenC2= 11844 LenP2D= 38204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.23D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 248 248 248 248 248 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1043.66168804913 -1043.06356538924 0.598122659898 -1041.19944091638 1.864124472858 -1043.90626360275 -2.706822686377 -1044.07688269246 -0.170619089702 -1044.08934025118 -0.012457558724 -1044.10486392750 -0.015523676316 -1044.10954158574 -0.004677658244 -1044.11060816782 -0.001066582077 -1044.11075660536 -0.000148437540 -1044.11083124264 -0.000074637282 -1044.11087516159 -0.000043918950 -1044.11088515675 -0.000009995164 -1044.11093540683 -0.000050250075 -1044.11093429529 0.000001111538 -1044.11093599023 -0.000001694943 -1044.11093592741 0.000000062819 -1044.11093600900 -0.000000081587 -1044.11093603150 -0.000000022501 -1044.11093603203 -0.000000000528 -1044.11093603211 -0.000000000081 -1044.11093603208 0.000000000035 -1044.11093603 22 1.040343198743e+03 -6.100152572484e+03 2.182806681439e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795326. IVT= 218302 IEndB= 218302 NGot= 939524096 MDV= 398215939 LenX= 398215939 LenY= 398149962 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.42575605e-01 4.54571960e-01 3.51251022e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.033258226 0.064916579 0.017125846 0.089373423 -0.021662564 -0.032218496 -0.073236625 -0.063194456 0.017182947 0.001710609 -0.006841413 -0.002884239 0.005827421 0.015432262 -0.002793952 -0.011699308 0.069454622 0.011683728 -0.022614406 -0.000448041 0.002099035 -0.009309207 -0.001311140 0.002888696 0.000600686 0.011035690 0.003866604 0.007847133 0.018528924 -0.000505512 0.005495968 0.004346173 -0.002859591 0.002293689 -0.017586349 -0.002055093 0.018061849 -0.058551019 -0.009035410 0.005166089 -0.014822386 0.004267290 0.011404910 -0.007107678 -0.003008842 -0.007485209 0.008783445 0.002700778 0.007862640 0.017231402 -0.014175541 -0.009476073 0.003284048 -0.004089095 -0.004063001 -0.003115460 0.003386588 0.001187165 0.004205088 -0.006295886 0.001870183 -0.003684524 0.010301472 0.007470560 0.001709263 -0.007589258 0.009782873 -0.004181188 0.003606786 0.000881175 0.000724342 0.000091054 0.000532452 0.000818816 -0.001219194 0.005030860 -0.000971932 0.001687991 -0.000385488 -0.000664967 -0.004010355 0.001291015 0.000374706 -0.000295857 -0.004853660 0.000343234 0.002113838 -0.000481279 -0.002454390 0.004223386 -0.009385156 -0.012241662 0.003403333 -0.003556965 -0.000686001 0.002425954 -0.001838752 0.001481595 -0.002386207 0.000772722 -0.001514437 0.003983146 0.003304677 0.000010686 -0.002683614 0.003875255 -0.001641271 0.001067672 0.089373423 0.018692521 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1044.13714326245 -1044.13719776085 -0.000054498400 -1044.13719516189 0.000002598959 -1044.13730630297 -0.000111141078 -1044.13730615932 0.000000143651 -1044.13730628084 -0.000000121521 -1044.13730621831 0.000000062531 -1044.13730671698 -0.000000498667 -1044.13730673537 -0.000000018388 -1044.13730673576 -0.000000000392 -1044.13730673582 -0.000000000065 -1044.13730673586 -0.000000000039 -1044.13730674 12 1.039258071416e+03 -6.064104385236e+03 2.165400138029e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795326. IVT= 218302 IEndB= 218302 NGot= 939524096 MDV= 398215939 LenX= 398215939 LenY= 398149962 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802903 -18.802850 -18.768709 -14.214495 -14.079690 -14.015413 -10.031741 -9.995863 -9.985352 -9.975180 -9.968750 -9.962249 -9.959889 -9.952714 -9.952376 -9.949893 -9.945282 -9.931428 -9.921563 -9.920087 -9.918658 -9.917208 -9.915141 -1.111719 -0.985447 -0.956259 -0.920441 -0.870136 -0.828818 -0.789068 -0.764642 -0.753390 -0.725001 -0.696403 -0.687357 -0.674690 -0.661731 -0.625697 -0.606826 -0.574815 -0.560205 -0.556922 -0.538419 -0.513204 -0.493100 -0.487905 -0.474964 -0.471805 -0.469073 -0.465975 -0.448172 -0.444253 -0.432714 -0.429530 -0.411930 -0.407745 -0.403555 -0.395749 -0.388248 -0.386323 -0.379295 -0.369342 -0.367863 -0.365151 -0.352574 -0.345021 -0.342213 -0.318409 -0.313052 -0.305439 -0.300976 -0.272900 -0.263887 -0.260985 -0.242967 -0.241720 -0.238528 -0.230386 -0.223419 -0.215064 -0.142661 -0.107596 -0.074029 -0.069769 -0.048184 -0.041033 -0.007732 0.042387 0.056415 0.059848 0.063992 0.071370 0.087885 0.094229 0.096332 0.105435 0.118865 0.122070 0.124244 0.128567 0.132106 0.136009 0.142774 0.145617 0.149536 0.153395 0.161277 0.162542 0.166730 0.180389 0.186234 0.197171 0.198387 0.207309 0.209871 0.215576 0.218067 0.223128 0.231902 0.236775 0.243293 0.253058 0.258444 0.268424 0.269241 0.278301 0.279887 0.282006 0.290990 0.295988 0.306684 0.310422 0.312266 0.320441 0.328875 0.335874 0.339544 0.345371 0.350577 0.352850 0.353564 0.362780 0.368316 0.374046 0.378738 0.387444 0.391828 0.396004 0.404184 0.409631 0.415599 0.420777 0.424185 0.429398 0.437798 0.457031 0.459282 0.465704 0.478775 0.487491 0.495643 0.499638 0.504460 0.519083 0.526415 0.527297 0.534880 0.553138 0.558808 0.570172 0.577510 0.592500 0.598447 0.616809 0.623013 0.624784 0.638997 0.657341 0.661166 0.671544 0.674424 0.684910 0.694726 0.697078 0.708728 0.718218 0.728876 0.739636 0.753674 0.794275 0.812562 0.825610 0.834282 0.865491 0.870168 0.889537 0.896954 0.901768 0.910917 0.916515 0.934219 0.943159 0.959727 0.964440 0.978352 1.001040 1.012786 1.041887 1.053892 1.068478 1.086709 1.095114 1.099974 1.114682 1.124471 1.134085 1.157101 1.170315 1.183525 1.231593 1.259167 1.286025 1.300214 1.328898 1.361223 1.384631 1.414288 1.475670 1.483295 1.504734 1.557885 1.646652 1.759694 22.246768 22.399616 22.418033 22.512030 22.526878 22.540185 22.548172 22.577420 22.599737 22.620923 22.623149 22.663447 22.673260 22.685645 22.702826 22.764153 22.768985 31.344756 31.499757 31.541763 41.446993 41.522692 41.559329 29.116692 29.116950 29.117196 22.046768 22.044355 22.046210 15.957068 15.952601 15.953955 15.953724 15.958105 15.952934 15.953002 15.952623 15.953187 15.955455 15.956457 15.953708 15.954243 15.955964 15.955744 15.955589 15.954313 2.490988 2.393318 2.815357 2.025824 1.850911 1.655663 1.507769 1.710815 1.771163 1.588675 1.642854 1.618066 1.801483 1.818026 1.675406 1.619713 1.496372 1.543247 1.852928 1.491536 1.643461 2.140749 1.400794 1.300052 1.512417 1.350094 1.506555 1.371826 1.718835 1.593260 1.687528 1.424245 1.366960 1.626002 1.456845 1.315072 1.272888 1.582640 1.382807 1.532879 1.420742 1.535025 1.195916 1.307205 1.437111 1.352235 1.363502 1.524999 2.200916 1.642284 2.332037 1.911429 2.514323 1.157089 1.765802 1.835247 1.860309 2.449601 1.639108 1.747674 1.799837 1.460088 1.930272 1.755433 2.078910 1.788040 1.461071 1.955022 1.470500 1.328520 1.497429 1.752109 1.628738 1.401872 1.493988 1.463008 1.590432 1.318320 1.475508 1.391712 2.034060 1.546722 1.796743 1.674766 2.347983 1.649542 1.150646 1.357478 1.228549 1.636261 2.140394 1.421828 1.398660 1.449991 1.423825 1.193192 2.029651 1.784659 1.554725 1.534257 1.616466 1.528861 1.795729 1.715237 1.757084 1.590385 1.943725 1.716249 1.801603 1.633590 1.621408 1.829508 1.573202 1.967164 1.788538 1.721024 1.857994 1.683388 1.694303 1.935195 1.617048 1.740952 2.464385 2.023753 1.793600 1.960900 2.586208 1.894263 1.971742 2.129061 2.133607 2.032224 2.137565 1.901946 2.527680 2.131098 2.868456 2.024705 1.989319 1.936500 2.437658 2.096914 2.401162 2.311848 2.163693 2.219591 2.349370 2.441151 2.382049 2.117547 3.262012 2.212154 2.605165 2.173601 2.245519 2.382824 2.293894 2.483006 2.403704 2.280578 2.209854 2.486434 2.230542 2.500506 2.285890 2.278056 2.388052 2.354805 2.495982 2.235233 2.707772 2.770706 2.832280 2.778948 2.943282 2.821137 2.915503 2.924360 2.529657 2.865864 2.711778 2.804872 2.869852 2.969660 3.015863 2.782322 2.792674 2.943428 2.866569 2.752239 2.700539 2.793350 2.973382 2.778367 2.772678 2.709412 3.033380 2.722718 2.891520 2.898602 2.941848 3.659830 3.113728 2.986665 3.707101 3.321449 4.045627 4.761185 5.136280 5.365399 57.411765 57.406608 57.405756 57.408196 57.412817 57.410756 57.406163 57.402484 57.399892 57.395724 57.393180 57.402614 57.397243 57.393391 57.395221 57.381738 57.386421 80.066856 80.072566 80.067408 105.851616 105.845016 105.837806 1.039258071416D+03 PT5849.400S 2017-11-14T09:59:55.000+01:00 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 33 34 35 36 O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.182921 -0.183438 -0.189311 -0.241661 0.029614 0.020000 0.081405 -0.548128 -0.377639 0.298293 0.375191 -0.600145 0.148464 -0.117136 -0.544688 0.383747 -0.592436 0.363785 -0.384457 -0.398566 -0.222064 -0.224928 -0.237113 0.253633 0.251225 0.256509 0.255273 0.300736 0.311440 0.238523 0.267359 0.249460 0.257295 0.233779 0.233789 0.235108 0.00000 -14.01541 -10.03174 -9.99586 -9.98535 -9.97518 -9.96875 -9.96225 -9.95989 -9.95271 -9.95238 -9.94989 -9.94528 -9.93143 -9.92156 -9.92009 -9.91866 -9.91721 -9.91514 -1.11172 -0.98545 -0.95626 -0.92044 -0.87014 -0.82882 -0.78907 -0.76464 -0.75339 -0.72500 -0.69640 -0.68736 -0.67469 -0.66173 -0.62570 -0.60683 -0.57482 -0.56020 -0.55692 -0.53842 -0.51320 -0.49310 -0.48790 -0.47496 -0.47181 -0.46907 -0.46598 -0.44817 -0.44425 -0.43271 -0.42953 -0.41193 -0.40775 -0.40355 -0.39575 -0.38825 -0.38632 -0.37930 -0.36934 -0.36786 -0.36515 -0.35257 -0.34502 -0.34221 -0.31841 -0.31305 -0.30544 -0.30098 -0.27290 -0.26389 -0.26098 -0.24297 -0.24172 -0.23853 -0.23039 -0.22342 -0.21506 -0.14266 -0.10760 -0.07403 -0.06977 -0.04818 -0.04103 -0.00773 0.04239 0.05642 0.05985 0.06399 0.07137 0.08788 0.09423 0.09633 0.10543 0.11887 0.12207 0.12424 0.12857 0.13211 0.13601 0.14277 0.14562 0.14954 0.15339 0.16128 0.16254 0.16673 0.18039 0.18623 0.19717 0.19839 0.20731 0.20987 0.21558 0.21807 0.22313 0.23190 0.23678 0.24329 0.25306 0.25844 0.26842 0.26924 0.27830 0.27989 0.28201 0.29099 0.29599 0.30668 0.31042 0.31227 0.32044 0.32887 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13254 0.85915 0.97736 0.85926 1.11521 1.08759 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0.51532 0.25091 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.219675 -0.205953 -0.211086 -0.215067 -0.026994 0.009099 0.121825 -0.535088 -0.393647 0.269305 0.338891 -0.579773 0.139950 -0.023667 -0.563975 0.416700 -0.584719 0.322591 -0.368585 -0.373980 -0.230738 -0.229075 -0.234957 0.254914 0.250771 0.267361 0.255370 0.303996 0.326128 0.230941 0.272543 0.249448 0.269534 0.232302 0.231544 0.233768 0.00000 -6.47705633e-01 4.35748978e-01 5.71179618e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6463 1.1076 1.4518 2.4586 -107.8967 -177.6989 -125.6976 -0.7409 -2.5252 -8.8073 29.2010 -40.6012 11.4002 -0.7409 -2.5252 -8.8073 24.5968 42.7801 2.4973 54.0128 -3.0286 25.7995 -6.0397 5.1324 14.3435 -17.2248 -4400.3392 -5026.8027 -578.9012 15.1235 -44.0805 67.3811 -98.6268 -15.8306 0.8006 -1653.7511 -921.5578 -713.4536 -52.1683 -6.5348 -22.1964 0 -1044.1373067 6.383E-9 8.24E-5 21.710264,-30.185998,8.4757341,-0.5508439,-1.8774071,-6.548046 C01 [X(C17H13N3O3)] -0.6477056 0.435749 0.5711796 @ -0.000039576 0.000152565 -0.000023661 -0.000031087 -0.000020890 -0.000010369 0.000016885 -0.000002176 -0.000027063 0.000003390 0.000334285 -0.000105184 -0.000049792 0.000000519 -0.000152713 0.000015964 0.000188668 0.000080830 0.000094615 -0.000152621 -0.000008194 0.000075613 0.000020561 0.000051200 -0.000112419 -0.000108045 0.000017917 0.000034016 -0.000008797 -0.000033490 -0.000000432 0.000159105 -0.000034787 -0.000078047 0.000051986 0.000040008 0.000094876 -0.000403608 0.000081796 -0.000118703 -0.000056813 0.000269771 -0.000033002 0.000114449 -0.000002852 0.000066472 -0.000285715 -0.000057034 0.000003544 0.000007955 0.000103892 0.000016442 -0.000045782 -0.000016463 0.000030296 -0.000047191 -0.000005296 0.000014123 -0.000005187 -0.000013139 -0.000046149 0.000025022 -0.000014584 0.000000606 -0.000021632 0.000039585 0.000009292 0.000022170 -0.000032076 -0.000002897 0.000019653 -0.000019411 -0.000011215 -0.000014933 -0.000016198 -0.000008766 0.000009750 -0.000005559 0.000029469 0.000003274 0.000000012 0.000001710 0.000018337 -0.000000867 0.000016709 -0.000025755 -0.000021027 -0.000005875 0.000022339 -0.000052947 -0.000007451 0.000038424 -0.000044928 0.000032133 0.000018399 0.000001289 0.000008778 -0.000016476 0.000010939 0.000004602 0.000008374 -0.000011331 -0.000010697 -0.000003249 0.000005265 -0.000013424 0.000003034 0.000006670 294.2001999999998 AuxInfo=1/0/N:23,21,22,19,20,8,9,12,15,17,18,10,16,11,13,14,7,5,4,6,1,2,3/E:(2,3)(4,5)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1,23.1/rA:36O1O1O1NN2NC3CCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2s3;s4;;s4s8;s7s8;s7;s10;s1s4;s5s11;s11;s6s12s15;s5s13;s14;s18;s18;s19;s20;s21s22;s8;s8;s9;s9;s12;s15;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000206842 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H13N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2001999999998 0 1 AuxInfo=1/0/N:23,21,22,19,20,8,9,12,15,17,18,10,16,11,13,14,7,5,4,6,1,2,3/E:(2,3)(4,5)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1,23.1/rA:36O1O1O1NN2NC3CCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2s3;s4;;s4s8;s7s8;s7;s10;s1s4;s5s11;s11;s6s12s15;s5s13;s14;s18;s18;s19;s20;s21s22;s8;s8;s9;s9;s12;s15;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4789.inp" -scrdir="/scratch/" chk=000206842-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 000206842 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000380 0.000084 0.004207 0.001582 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.084713e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1815.3088065588 256 604 256 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2001999999998 AuxInfo=1/0/N:23,21,22,19,20,8,9,12,15,17,18,10,16,11,13,14,7,5,4,6,1,2,3/E:(2,3)(4,5)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1,23.1/rA:36O1O1O1NN2NC3CCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2s3;s4;;s4s8;s7s8;s7;s10;s1s4;s5s11;s11;s6s12s15;s5s13;s14;s18;s18;s19;s20;s21s22;s8;s8;s9;s9;s12;s15;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.513361 0.000000 8.571503 2.283275 0.000000 2.325842 6.395647 6.310794 0.000000 3.512253 6.340160 7.284103 3.063693 0.000000 7.860575 1.292711 1.294294 5.642438 6.185678 0.000000 3.645601 4.988454 4.992017 1.409070 3.085198 4.249821 0.000000 4.238111 6.245457 5.303185 2.407655 5.291922 5.134708 2.409257 0.000000 2.858564 7.106094 6.544681 1.499848 4.544577 6.148574 2.382030 1.558767 0.000000 4.572131 4.786147 4.155429 2.317729 4.506261 3.755471 1.428138 1.523513 2.418591 0.000000 4.441023 4.190835 4.830080 2.548630 2.495914 3.796837 1.425995 3.773391 3.755815 2.499456 0.000000 5.902958 3.656514 2.763484 3.630644 5.278713 2.492800 2.447991 2.646969 3.788583 1.393425 2.895573 0.000000 1.258298 7.281377 7.461775 1.410280 2.526396 6.680191 2.519916 3.671946 2.534969 3.629960 3.200750 4.876346 0.000000 4.307254 5.143399 6.170148 3.087946 1.319948 5.031163 2.554328 4.940384 4.506780 3.869795 1.498277 4.388482 3.151289 0.000000 5.806704 2.770632 3.642127 3.773393 3.717809 2.483440 2.419731 4.326671 4.744549 2.823865 1.420578 2.480476 4.566351 2.549655 0.000000 6.392707 2.380221 2.375376 4.166602 4.922671 1.477693 2.772455 3.883544 4.743128 2.406812 2.456017 1.421284 5.221224 3.835846 1.406987 0.000000 2.475949 6.849179 7.449562 2.478818 1.479549 6.491658 2.900502 4.697649 3.873514 4.209883 2.907354 5.184906 1.537670 2.422701 4.198086 5.139035 0.000000 5.607597 5.142921 6.546318 4.438755 2.399479 5.328328 3.811150 6.145801 5.766927 4.974373 2.580795 5.239366 4.536402 1.498728 3.060287 4.413413 3.781578 0.000000 6.485193 4.731371 6.106620 5.001962 3.655223 4.955522 4.203649 6.311846 6.113833 5.088615 3.052062 5.128195 5.418059 2.556375 3.111958 4.244141 4.943978 1.421635 0.000000 6.260569 6.112463 7.745878 5.512512 2.844316 6.483335 5.043839 7.417595 6.917720 6.285340 3.824133 6.569349 5.302936 2.515771 4.282019 5.675097 4.283000 1.421578 2.448103 0.000000 7.753727 5.393640 6.973316 6.384133 4.812071 5.845223 5.611817 7.668730 7.468832 6.443410 4.445334 6.369962 6.738283 3.846431 4.337359 5.391054 6.195838 2.460077 1.412004 2.824564 0.000000 7.566371 6.632675 8.440741 6.789726 4.227923 7.181002 6.263052 8.599013 8.138254 7.421511 5.003559 7.574365 6.644861 3.817225 5.236041 6.572308 5.680717 2.458208 2.824586 1.408847 2.446361 0.000000 8.235303 6.314834 8.099403 7.167510 5.046788 6.904256 6.505795 8.714025 8.384315 7.494178 5.259290 7.493103 7.272490 4.342200 5.262921 6.455401 6.509495 2.844188 2.449231 2.448961 1.413387 1.416085 0.000000 4.519892 6.618913 5.536929 3.015322 5.821578 5.481005 3.068271 1.106237 2.213784 2.174752 4.393082 3.069246 4.052656 5.578523 4.873218 4.332837 5.006987 6.878525 7.160360 8.089706 8.540056 9.329828 9.534003 0.000000 5.066541 6.579259 5.375028 3.294052 6.167253 5.399742 3.249560 1.102519 2.217876 2.196218 4.524459 2.972493 4.596927 5.714656 4.924828 4.302073 5.693256 6.782948 6.746272 8.115765 8.033301 9.210850 9.179924 1.780778 0.000000 2.515066 8.015335 7.414737 2.130984 5.003461 7.052940 3.239330 2.251257 1.100538 3.315039 4.588070 4.670730 2.628701 5.209663 5.638861 5.655484 4.064699 6.550863 7.040073 7.592027 8.400291 8.866408 9.229929 2.439042 2.887889 0.000000 3.257255 7.528517 6.970771 2.134215 4.907433 6.587998 2.963970 2.219710 1.104544 3.019604 4.199574 4.293187 3.088727 4.818620 5.185017 5.213261 4.472429 5.898354 6.080186 7.068337 7.352125 8.187188 8.317140 3.065614 2.409358 1.786824 0.000000 6.734020 3.974213 2.415297 4.506807 6.362637 2.689422 3.458655 2.982583 4.374367 2.189319 3.987655 1.093010 5.793044 5.479571 3.456518 2.178371 6.198916 6.285462 6.068009 7.622555 7.240149 8.580671 8.417516 3.220930 3.008721 5.187074 4.838193 0.000000 6.591024 2.411041 3.952442 4.710381 3.999364 2.668140 3.425948 5.419180 5.780069 3.915825 2.188953 3.453901 5.338234 2.785914 1.093007 2.158316 4.723178 2.814856 2.790102 3.842630 3.791656 4.616308 4.598470 5.951669 5.998465 6.661875 6.179769 4.331356 0.000000 3.145480 6.306235 6.858756 2.719799 2.154192 5.937522 2.792355 4.529505 4.039202 3.920981 2.778665 4.740145 2.152607 2.700300 3.842011 4.662078 1.113658 4.108266 5.231307 4.669110 6.518359 6.073575 6.878497 4.658006 5.591520 4.230218 4.832690 5.710027 4.381299 0.000000 2.560255 7.843062 8.506184 3.373566 2.103301 7.539009 3.976379 5.596145 4.636803 5.250502 3.981606 6.256105 2.129745 3.302177 5.243066 6.212808 1.099744 4.489677 5.753190 4.698574 6.907062 6.055786 7.040949 5.817935 6.598542 4.618658 5.206260 7.251324 5.683817 1.801998 0.000000 6.361689 4.305143 5.353344 4.602846 3.994566 4.312214 3.700497 5.567353 5.523826 4.357010 2.758982 4.324181 5.287210 2.788256 2.691708 3.565505 5.078329 2.187564 1.095249 3.445189 2.169822 3.919544 3.436292 6.467648 5.883330 6.528904 5.437896 5.197951 2.643656 5.302796 6.007658 0.000000 5.921091 6.695351 8.280099 5.511901 2.531969 7.019383 5.211408 7.582667 6.979697 6.538565 4.095620 6.944316 5.044729 2.687800 4.725678 6.129436 3.832019 2.166019 3.431367 1.094174 3.918482 2.185688 3.447892 8.153023 8.383908 7.518546 7.230910 8.021704 4.376910 4.231722 4.031632 4.339572 0.000000 8.510893 5.498638 6.967603 7.000478 5.767103 5.953625 6.172059 8.031585 7.941367 6.823015 5.101985 6.622394 7.505409 4.727754 4.826969 5.669915 7.100251 3.449558 2.174196 3.919897 1.095374 3.440761 2.179406 8.948181 8.260417 8.931576 7.735054 7.382261 4.306498 7.401509 7.867235 2.491510 5.013737 0.000000 8.211385 7.526156 9.417252 7.652441 4.889796 8.143317 7.201843 9.562930 9.039155 8.406924 5.950913 8.584732 7.360457 4.687473 6.210537 7.565503 6.291640 3.448487 3.920080 2.172517 3.439744 1.095497 2.180773 10.256413 10.216464 9.703763 9.109412 9.600869 5.552768 6.697226 6.506608 5.015032 2.519794 4.347433 0.000000 9.283191 7.022992 8.867832 8.240372 6.114504 7.705498 7.573141 9.744703 9.428782 8.519328 6.329325 8.455861 8.346838 5.437804 6.249689 7.383425 7.583603 3.939831 3.442162 3.441692 2.180216 2.183098 1.095654 10.583192 10.165553 10.286809 9.314896 9.339546 5.525525 7.959258 8.076764 4.339556 4.356115 2.512728 2.514368 0.000000 C17H13N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2001999999998 AuxInfo=1/0/N:23,21,22,19,20,8,9,12,15,17,18,10,16,11,13,14,7,5,4,6,1,2,3/E:(2,3)(4,5)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1,23.1/rA:36O1O1O1NN2NC3CCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2s3;s4;;s4s8;s7s8;s7;s10;s1s4;s5s11;s11;s6s12s15;s5s13;s14;s18;s18;s19;s20;s21s22;s8;s8;s9;s9;s12;s15;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2834668 0.2431942 0.1435459 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= 13530 NPrTT= 70647 LenC2= 11844 LenP2D= 38204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.23D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 248 248 248 248 248 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1043.67311464439 -1042.96898429568 0.704130348708 -1041.16384235014 1.805141945545 -1043.88722769627 -2.723385346128 -1044.08007371981 -0.192846023546 -1044.10248874230 -0.022415022484 -1044.12156350109 -0.019074758795 -1044.13476393023 -0.013200429141 -1044.13672049592 -0.001956565688 -1044.13694694964 -0.000226453717 -1044.13708531637 -0.000138366732 -1044.13712541934 -0.000040102967 -1044.13714500080 -0.000019581460 -1044.13714896005 -0.000003959249 -1044.13730246472 -0.000153504671 -1044.13730257058 -0.000000105865 -1044.13730271847 -0.000000147888 -1044.13730286468 -0.000000146212 -1044.13730287440 -0.000000009717 -1044.13730287821 -0.000000003809 -1044.13730287863 -0.000000000421 -1044.13730287873 -0.000000000099 -1044.13730287873 -0.000000000004 -1044.13730288 23 1.039258134509e+03 -6.064104403248e+03 2.165400159301e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795746. IVT= 218722 IEndB= 218722 NGot= 939524096 MDV= 398215519 LenX= 398215519 LenY= 398149542 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549587825. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 1.23D+03 2.21D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 8.63D+02 1.12D+01. 108 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 1.72D+00 1.04D-01. 108 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 2.01D-03 5.28D-03. 95 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 4.58D-07 4.55D-05. 21 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 5.38D-11 1.11D-06. 3 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 1.35D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 551 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.399 -15.733 286.834 11.974 17.444 131.919 552.939 -53.417 699.707 53.878 58.095 253.902 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3837S 2017-11-14T10:16:03.000+01:00 -18.80290 -18.80285 -18.76871 -14.21450 -14.07969 -14.01541 -10.03174 -9.99586 -9.98535 -9.97518 -9.96875 -9.96225 -9.95989 -9.95271 -9.95238 -9.94989 -9.94529 -9.93142 -9.92155 -9.92008 -9.91865 -9.91720 -9.91513 -1.11172 -0.98545 -0.95626 -0.92044 -0.87014 -0.82882 -0.78906 -0.76464 -0.75339 -0.72500 -0.69640 -0.68735 -0.67469 -0.66173 -0.62570 -0.60683 -0.57481 -0.56020 -0.55692 -0.53842 -0.51320 -0.49310 -0.48791 -0.47496 -0.47180 -0.46907 -0.46598 -0.44817 -0.44425 -0.43271 -0.42953 -0.41193 -0.40774 -0.40355 -0.39575 -0.38825 -0.38632 -0.37929 -0.36934 -0.36786 -0.36515 -0.35257 -0.34502 -0.34221 -0.31841 -0.31305 -0.30544 -0.30098 -0.27290 -0.26389 -0.26099 -0.24297 -0.24172 -0.23852 -0.23039 -0.22342 -0.21506 -0.14266 -0.10759 -0.07403 -0.06977 -0.04818 -0.04103 -0.00773 0.04238 0.05641 0.05984 0.06399 0.07137 0.08789 0.09423 0.09633 0.10544 0.11887 0.12207 0.12425 0.12857 0.13211 0.13601 0.14278 0.14562 0.14953 0.15339 0.16128 0.16254 0.16673 0.18039 0.18624 0.19717 0.19838 0.20731 0.20988 0.21558 0.21808 0.22313 0.23190 0.23677 0.24329 0.25306 0.25844 0.26844 0.26925 0.27830 0.27988 0.28201 0.29099 0.29599 0.30669 0.31042 0.31226 0.32045 0.32887 0.33587 0.33955 0.34538 0.35058 0.35285 0.35356 0.36277 0.36832 0.37406 0.37876 0.38744 0.39185 0.39601 0.40419 0.40963 0.41560 0.42077 0.42419 0.42939 0.43779 0.45704 0.45928 0.46570 0.47877 0.48749 0.49564 0.49964 0.50446 0.51908 0.52643 0.52731 0.53488 0.55313 0.55881 0.57018 0.57752 0.59251 0.59845 0.61681 0.62301 0.62479 0.63901 0.65735 0.66118 0.67155 0.67443 0.68492 0.69472 0.69709 0.70874 0.71822 0.72888 0.73963 0.75367 0.79427 0.81256 0.82561 0.83428 0.86549 0.87016 0.88953 0.89695 0.90177 0.91092 0.91652 0.93421 0.94316 0.95972 0.96444 0.97835 1.00106 1.01279 1.04189 1.05390 1.06848 1.08672 1.09512 1.09998 1.11469 1.12447 1.13407 1.15710 1.17031 1.18353 1.23161 1.25916 1.28603 1.30022 1.32891 1.36122 1.38463 1.41429 1.47566 1.48330 1.50473 1.55789 1.64665 1.75969 22.24677 22.39962 22.41803 22.51203 22.52688 22.54019 22.54818 22.57742 22.59974 22.62092 22.62315 22.66345 22.67327 22.68565 22.70283 22.76416 22.76899 31.34475 31.49975 31.54176 41.44699 41.52269 41.55933 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.219663 -0.205949 -0.211087 -0.215047 -0.026954 0.009088 0.121949 -0.535099 -0.393658 0.269317 0.338780 -0.579790 0.139888 -0.023767 -0.563885 0.416659 -0.584730 0.322656 -0.368518 -0.374019 -0.230767 -0.229092 -0.234956 0.254916 0.250760 0.267374 0.255378 0.304004 0.326121 0.230948 0.272551 0.249433 0.269537 0.232305 0.231550 0.233766 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 19 20 21 22 23 O O O N N N C C C C C C C C C C C C C C C C C -0.219663 -0.205949 -0.211087 -0.215047 -0.026954 0.009088 0.121949 -0.029423 0.129095 0.269317 0.338780 -0.275786 0.139888 -0.023767 -0.237763 0.416659 -0.081231 0.322656 -0.119085 -0.104482 0.001538 0.002458 -0.001190 0.00000 6.68113458e-01 -4.01389466e-01 5.72963358e-01 2.81399493e+02 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