Gaussian 09 GINC-KIMIK2030 CBGUSER 000271831 EM64L-G09RevD.01 15-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 244.11679999999984 0 1 AuxInfo=1/0/N:17,18,9,10,13,14,11,12,15,16,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:9.3,10.3,15.1,16.1/rA:32OOOOO1O1NNCCCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s3s9s10;s4s11s12;s1s5s7;s2s6s8;s7;s8;s9;s10;s11;s12;s13;s14;s3;s4;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24730.inp" -scrdir="/scratch/" chk=000271831.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 000271831 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 17 17 17 18 18 18 11 15 12 16 13 25 14 26 15 16 9 15 17 10 16 18 11 13 19 12 13 20 14 21 14 22 23 24 27 28 29 30 31 32 1.4655 1.3981 1.4623 1.3906 1.4317 0.9899 1.4156 0.9906 1.1981 1.1985 1.4912 1.4275 1.4803 1.4905 1.4347 1.4805 1.5509 1.549 1.1203 1.5552 1.551 1.1206 1.5433 1.1119 1.5415 1.1112 1.1143 1.1225 1.1024 1.1034 1.1083 1.1029 1.1086 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 13 14 9 9 15 10 10 16 7 7 7 11 11 13 8 8 8 12 12 13 1 1 1 9 9 14 2 2 2 10 10 14 3 3 3 9 9 10 4 4 4 11 11 12 1 1 5 2 2 6 7 7 7 27 27 28 8 8 8 30 30 31 1 2 3 4 7 7 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 17 17 17 18 18 18 18 18 18 15 16 25 26 15 17 17 16 18 18 11 13 19 13 19 19 12 13 20 13 20 20 9 14 21 14 21 21 10 14 22 14 22 22 9 10 23 10 23 23 11 12 24 12 24 24 5 7 7 6 8 8 27 28 29 28 29 29 30 31 32 31 32 32 111.1433 111.2655 110.5675 111.0943 110.164 117.9082 118.0009 109.7858 117.7048 117.6675 103.9013 108.5323 113.1191 112.6848 110.6351 108.0048 103.8688 108.2609 112.7678 113.7766 110.1523 108.0629 105.4672 106.657 104.669 115.2468 113.3544 110.5104 105.488 107.2771 104.6429 113.974 113.0657 111.5721 102.5717 113.1011 107.9257 112.0742 111.1241 109.8117 108.6563 111.2468 103.6582 111.3594 111.1567 110.5019 121.1107 109.0087 129.6843 121.9152 109.2227 128.7134 113.5937 109.2519 109.1012 108.8376 108.1825 107.7087 109.2854 108.9883 113.6836 107.6886 108.934 108.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 15 15 15 11 11 16 16 16 12 12 25 25 25 26 26 26 15 15 15 17 17 17 9 9 17 17 9 9 9 15 15 15 16 16 16 18 18 18 10 10 18 18 10 10 10 16 16 16 7 7 7 13 13 13 19 19 19 7 7 7 11 11 11 19 19 19 8 8 8 13 13 13 20 20 20 8 8 8 12 12 12 20 20 20 1 1 1 9 9 9 21 21 21 2 2 2 10 10 10 22 22 22 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 15 15 12 12 12 16 16 13 13 13 14 14 14 9 9 9 9 9 9 15 15 15 15 17 17 17 17 17 17 10 10 10 10 10 10 16 16 16 16 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 9 14 21 5 7 10 14 22 6 8 9 10 23 11 12 24 11 13 19 11 13 19 1 5 1 5 27 28 29 27 28 29 12 13 20 12 13 20 2 6 2 6 30 31 32 30 31 32 1 14 21 1 14 21 1 14 21 3 10 23 3 10 23 3 10 23 2 14 22 2 14 22 2 14 22 3 9 23 3 9 23 3 9 23 4 12 24 4 12 24 4 12 24 4 11 24 4 11 24 4 11 24 4.4198 127.4253 -115.4219 178.6459 -5.9771 4.6417 126.4946 -114.8699 177.617 -6.4538 -167.9406 -47.0279 74.6579 -56.3768 66.5609 -174.6754 -2.2338 -122.3658 117.7938 -141.7384 98.1296 -21.7108 5.0787 179.9341 144.5413 -40.6033 58.5922 -63.1265 179.3627 -77.7457 160.5356 43.0248 -2.596 -123.8456 116.6442 -140.8652 97.8853 -21.6249 5.6082 -178.8209 143.8948 -40.5343 -64.6768 177.8822 57.252 160.3308 42.8898 -77.7405 -1.2311 -118.5735 112.7026 116.0488 -1.2936 -130.0175 -122.9278 119.7298 -8.9941 -172.3794 66.0043 -57.278 73.1165 -48.4998 -171.7821 -49.3962 -171.0125 65.7052 -1.1179 -118.5374 112.6549 116.3636 -1.0559 -129.8636 -122.1301 120.4504 -8.3573 49.6508 165.013 -70.9688 -65.259 50.1032 174.1215 172.08 -72.5578 51.4605 56.0453 -66.8245 169.4924 172.7156 49.8458 -73.8373 -57.1671 179.963 56.2799 74.1271 -164.5011 -40.4469 -169.49 -48.1182 75.936 -39.9301 81.4417 -154.504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 8594 LenP2D= 28877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.20D-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) 0.00114 0.00239 0.00493 0.00601 0.00656 0.00730 0.00817 0.01159 0.01193 0.01247 0.01459 0.01900 0.02715 0.03687 0.03937 0.03960 0.04097 0.04321 0.04460 0.04702 0.04841 0.05125 0.05464 0.05749 0.06000 0.06139 0.06654 0.06910 0.07087 0.07111 0.07227 0.07520 0.07555 0.08121 0.08336 0.09032 0.09861 0.13491 0.15174 0.15883 0.15978 0.16003 0.16015 0.16030 0.16188 0.16553 0.16892 0.17228 0.17972 0.19361 0.21666 0.23923 0.24002 0.24686 0.24885 0.24974 0.25111 0.25438 0.26634 0.26839 0.27937 0.29246 0.30521 0.31473 0.31534 0.31846 0.32186 0.32207 0.32419 0.32601 0.32758 0.32867 0.33268 0.33359 0.33420 0.33440 0.33835 0.34577 0.35222 0.36005 0.38684 0.39451 0.41306 0.43178 0.43505 0.45019 0.49386 0.49543 0.96198 1.05663 RFO step: Lambda=-2.46332690D-07. 1 2 3 0.00173087 0.00000221 0.00000000 0.00000802 0.00000785 0.00000785 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 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.84384 2.70134 2.81872 2.67773 2.76500 1.87750 2.75789 1.87788 2.34972 2.34969 2.78164 2.63050 2.76564 2.77994 2.65185 2.76934 2.94630 2.92503 2.08849 2.96536 2.93358 2.09284 2.90126 2.08354 2.91426 2.08584 2.10049 2.08072 2.09016 2.08977 2.08292 2.08880 2.08315 2.09202 1.89790 1.90591 1.89482 1.89252 1.98418 2.16470 2.13372 1.97909 2.15730 2.12792 1.77791 1.97076 1.94604 1.97120 1.93191 1.86732 1.77972 1.94604 1.94050 1.98370 1.92216 1.89089 1.82587 1.86866 1.86698 2.02451 1.95223 1.91500 1.83976 1.91451 1.86566 2.00385 1.92326 1.91090 1.83379 1.94453 1.92192 1.95510 1.90752 1.90020 1.91976 1.95421 1.84104 1.92881 1.90799 1.90972 2.15257 1.88401 2.24651 2.16431 1.89222 2.22638 1.93633 1.95205 1.88140 1.89696 1.90161 1.89448 1.94848 1.87963 1.94003 1.89681 1.89842 1.89942 0.28813 2.44594 -1.78536 2.99713 -0.15739 0.22647 2.39286 -1.82002 2.99944 -0.16595 -2.88363 -0.76290 1.34737 -0.93561 1.21617 -2.99129 0.22343 -1.89570 2.28443 -2.88200 1.28206 -0.82100 -0.05105 3.07670 3.05510 -0.10033 1.03092 -1.09029 3.11165 -2.07151 2.09046 0.00923 0.10524 -2.01754 2.15345 -2.83186 1.32854 -0.78366 0.03172 -3.13476 2.97271 -0.19377 -1.11397 3.08835 1.00924 2.24901 0.16814 -1.91097 -0.29620 -2.35016 1.71861 1.82262 -0.23134 -2.44575 -2.36729 1.86193 -0.35248 -2.86943 1.29995 -0.80749 1.40801 -0.70580 -2.81323 -0.72197 -2.83578 1.33997 -0.19377 -2.30271 1.81332 1.90282 -0.20612 -2.37328 -2.25513 1.91911 -0.24804 0.89075 2.93934 -1.23218 -1.10901 0.93957 3.05124 3.03165 -1.20295 0.90872 1.09061 -1.07597 3.10434 3.12074 0.95416 -1.14871 -0.92955 -3.09613 1.08418 1.36230 -2.77422 -0.67238 -2.85351 -0.70684 1.39500 -0.67983 1.46684 -2.71451 -0.00001 -0.00009 0.00005 0.00003 -0.00003 -0.00009 -0.00002 -0.00002 -0.00005 -0.00007 -0.00003 0.00010 0.00001 -0.00002 0.00001 -0.00003 0.00005 0.00004 -0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00002 0.00004 -0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00003 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00005 -0.00001 -0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00004 0.00002 -0.00002 -0.00001 -0.00003 0.00003 0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00003 -0.00003 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00003 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00002 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00019 -0.00030 0.00032 -0.00003 -0.00016 -0.00013 -0.00009 -0.00002 0.00000 0.00000 -0.00001 0.00007 0.00009 -0.00002 0.00002 0.00003 0.00040 -0.00040 -0.00004 -0.00003 -0.00001 -0.00003 0.00008 -0.00014 -0.00022 -0.00007 -0.00009 -0.00004 0.00003 -0.00006 0.00001 -0.00002 -0.00001 0.00001 0.00021 -0.00008 -0.00011 -0.00012 0.00003 -0.00016 0.00003 -0.00004 0.00006 -0.00002 0.00016 -0.00033 -0.00024 0.00000 -0.00003 0.00041 0.00001 0.00001 0.00001 0.00002 0.00012 -0.00016 0.00013 -0.00017 -0.00018 0.00011 0.00019 -0.00012 -0.00001 -0.00020 -0.00019 0.00002 0.00006 0.00029 0.00007 0.00030 -0.00008 -0.00032 0.00007 -0.00005 -0.00024 0.00007 0.00002 0.00019 0.00008 -0.00014 -0.00011 0.00025 -0.00014 -0.00011 0.00015 -0.00003 0.00001 -0.00001 -0.00027 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-0.00052 -0.00059 -0.00058 -0.00038 -0.00045 0.00091 0.00097 0.00102 -0.00067 -0.00061 -0.00056 -0.00091 -0.00074 0.00066 0.00083 0.00138 0.00122 0.00122 -0.00032 -0.00048 -0.00048 0.00103 0.00105 0.00099 0.00124 0.00126 0.00121 0.00081 0.00083 0.00078 -0.00090 -0.00102 -0.00094 -0.00108 -0.00120 -0.00112 -0.00071 -0.00083 -0.00075 -0.00056 -0.00044 -0.00075 -0.00013 -0.00001 -0.00032 -0.00059 -0.00048 -0.00079 0.00079 0.00076 0.00068 0.00055 0.00052 0.00044 0.00085 0.00081 0.00073 -0.00086 -0.00092 -0.00095 -0.00080 -0.00086 -0.00089 -0.00073 -0.00079 -0.00081 0.00029 0.00032 0.00029 0.00012 0.00015 0.00011 0.00045 0.00048 0.00044 0.00017 -0.00049 0.00047 0.00006 -0.00016 -0.00022 -0.00010 -0.00002 -0.00002 -0.00004 0.00000 0.00019 0.00010 -0.00012 -0.00010 -0.00007 0.00040 -0.00010 -0.00003 -0.00009 -0.00001 -0.00004 0.00016 -0.00012 0.00004 -0.00007 -0.00003 -0.00007 0.00001 -0.00006 0.00010 -0.00001 0.00007 0.00000 0.00042 -0.00001 0.00047 -0.00012 0.00004 -0.00006 -0.00006 -0.00003 0.00027 0.00012 0.00031 -0.00015 -0.00009 -0.00018 -0.00013 0.00022 0.00014 0.00041 -0.00003 -0.00025 0.00017 -0.00040 0.00019 -0.00028 -0.00023 0.00025 0.00019 -0.00017 -0.00015 -0.00028 -0.00033 0.00016 0.00017 0.00037 -0.00003 0.00046 -0.00005 -0.00031 0.00003 -0.00009 -0.00033 0.00006 0.00004 0.00039 -0.00003 -0.00016 -0.00008 0.00025 -0.00016 -0.00012 0.00013 0.00002 -0.00002 0.00012 0.00009 -0.00003 -0.00006 -0.00011 0.00006 0.00012 0.00009 -0.00001 -0.00010 -0.00017 -0.00334 -0.00309 -0.00354 0.00123 0.00207 -0.00066 -0.00073 -0.00063 0.00055 0.00173 -0.00341 -0.00355 -0.00340 0.00071 0.00102 0.00089 -0.00213 -0.00203 -0.00215 0.00023 0.00033 0.00021 0.00011 0.00101 -0.00220 -0.00130 -0.00018 -0.00022 -0.00021 0.00237 0.00234 0.00234 0.00177 0.00177 0.00203 -0.00014 -0.00013 0.00012 -0.00224 -0.00101 -0.00035 0.00088 0.00378 0.00368 0.00376 0.00173 0.00163 0.00171 0.00319 0.00328 0.00312 0.00312 0.00320 0.00305 0.00319 0.00327 0.00312 -0.00211 -0.00248 -0.00218 -0.00229 -0.00265 -0.00235 -0.00216 -0.00253 -0.00223 -0.00062 -0.00025 -0.00101 -0.00016 0.00020 -0.00055 -0.00072 -0.00036 -0.00111 0.00119 0.00125 0.00102 0.00090 0.00096 0.00073 0.00114 0.00120 0.00097 -0.00221 -0.00232 -0.00236 -0.00202 -0.00214 -0.00217 -0.00170 -0.00181 -0.00185 0.00063 0.00053 0.00065 0.00034 0.00024 0.00035 0.00098 0.00088 0.00100 2.84401 2.70085 2.81919 2.67778 2.76484 1.87728 2.75779 1.87786 2.34970 2.34964 2.78163 2.63069 2.76574 2.77982 2.65175 2.76927 2.94669 2.92493 2.08846 2.96528 2.93356 2.09280 2.90142 2.08343 2.91430 2.08577 2.10046 2.08065 2.09017 2.08971 2.08302 2.08879 2.08322 2.09202 1.89832 1.90590 1.89529 1.89240 1.98422 2.16463 2.13366 1.97906 2.15756 2.12804 1.77822 1.97061 1.94595 1.97101 1.93178 1.86754 1.77986 1.94645 1.94046 1.98345 1.92233 1.89049 1.82606 1.86838 1.86675 2.02476 1.95242 1.91484 1.83961 1.91424 1.86533 2.00401 1.92343 1.91127 1.83375 1.94499 1.92187 1.95479 1.90754 1.90010 1.91943 1.95426 1.84108 1.92920 1.90796 1.90956 2.15250 1.88427 2.24635 2.16419 1.89235 2.22640 1.93632 1.95217 1.88149 1.89693 1.90154 1.89437 1.94855 1.87975 1.94011 1.89680 1.89833 1.89925 0.28479 2.44285 -1.78890 2.99836 -0.15532 0.22581 2.39213 -1.82065 2.99998 -0.16423 -2.88704 -0.76645 1.34397 -0.93490 1.21719 -2.99041 0.22129 -1.89773 2.28228 -2.88177 1.28239 -0.82079 -0.05094 3.07772 3.05290 -0.10163 1.03073 -1.09051 3.11144 -2.06914 2.09280 0.01157 0.10701 -2.01577 2.15547 -2.83200 1.32841 -0.78353 0.02948 -3.13577 2.97235 -0.19289 -1.11019 3.09203 1.01300 2.25074 0.16977 -1.90926 -0.29300 -2.34689 1.72174 1.82574 -0.22814 -2.44271 -2.36410 1.86520 -0.34936 -2.87154 1.29747 -0.80967 1.40572 -0.70845 -2.81559 -0.72413 -2.83831 1.33774 -0.19439 -2.30297 1.81231 1.90266 -0.20592 -2.37382 -2.25586 1.91875 -0.24916 0.89195 2.94059 -1.23116 -1.10811 0.94053 3.05197 3.03279 -1.20175 0.90969 1.08840 -1.07830 3.10198 3.11872 0.95203 -1.15088 -0.93125 -3.09794 1.08234 1.36293 -2.77369 -0.67174 -2.85317 -0.70660 1.39535 -0.67885 1.46772 -2.71351 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000021 0.006024 0.001731 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.428353e-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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 17 17 17 18 18 18 11 15 12 16 13 25 14 26 15 16 9 15 17 10 16 18 11 13 19 12 13 20 14 21 14 22 23 24 27 28 29 30 31 32 1.5049 1.4295 1.4916 1.417 1.4632 0.9935 1.4594 0.9937 1.2434 1.2434 1.472 1.392 1.4635 1.4711 1.4033 1.4655 1.5591 1.5479 1.1052 1.5692 1.5524 1.1075 1.5353 1.1026 1.5422 1.1038 1.1115 1.1011 1.1061 1.1059 1.1022 1.1053 1.1024 1.1071 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 11 12 13 14 9 9 15 10 10 16 7 7 7 11 11 13 8 8 8 12 12 13 1 1 1 9 9 14 2 2 2 10 10 14 3 3 3 9 9 10 4 4 4 11 11 12 1 1 5 2 2 6 7 7 7 27 27 28 8 8 8 30 30 31 1 2 3 4 7 7 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 17 17 17 18 18 18 18 18 18 15 16 25 26 15 17 17 16 18 18 11 13 19 13 19 19 12 13 20 13 20 20 9 14 21 14 21 21 10 14 22 14 22 22 9 10 23 10 23 23 11 12 24 12 24 24 5 7 7 6 8 8 27 28 29 28 29 29 30 31 32 31 32 32 108.7417 109.2005 108.565 108.4335 113.6854 124.028 122.253 113.3937 123.604 121.9208 101.8665 112.9162 111.5001 112.9414 110.6905 106.9896 101.9705 111.4998 111.1823 113.6575 110.1315 108.3399 104.6148 107.0661 106.9701 115.9961 111.8545 109.7216 105.4105 109.6935 106.8947 114.8121 110.1947 109.4863 105.0684 111.4132 110.1177 112.0191 109.2926 108.8732 109.994 111.9678 105.4837 110.5127 109.3195 109.4187 123.3334 107.946 128.7157 124.0057 108.416 127.5622 110.9438 111.844 107.7963 108.6879 108.9541 108.5458 111.6399 107.6948 111.1553 108.6792 108.7715 108.8286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D100 D101 15 15 15 11 11 16 16 16 12 12 25 25 25 26 26 26 15 15 15 17 17 17 9 9 17 17 9 9 9 15 15 15 16 16 16 18 18 18 10 10 18 18 10 10 10 16 16 16 7 7 7 13 13 13 19 19 19 7 7 7 11 11 11 19 19 19 8 8 8 13 13 13 20 20 20 8 8 8 12 12 12 20 20 20 1 1 1 9 9 9 21 21 21 2 2 2 10 10 10 22 22 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 11 11 11 15 15 12 12 12 16 16 13 13 13 14 14 14 9 9 9 9 9 9 15 15 15 15 17 17 17 17 17 17 10 10 10 10 10 10 16 16 16 16 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 9 14 21 5 7 10 14 22 6 8 9 10 23 11 12 24 11 13 19 11 13 19 1 5 1 5 27 28 29 27 28 29 12 13 20 12 13 20 2 6 2 6 30 31 32 30 31 32 1 14 21 1 14 21 1 14 21 3 10 23 3 10 23 3 10 23 2 14 22 2 14 22 2 14 22 3 9 23 3 9 23 3 9 23 4 12 24 4 12 24 4 12 24 4 11 24 4 11 24 4 11 16.5084 140.142 -102.2935 171.7227 -9.018 12.9757 137.1005 -104.2796 171.8551 -9.5085 -165.2199 -43.7107 77.1988 -53.6066 69.6816 -171.3885 12.8015 -108.6153 130.8881 -165.1264 73.4568 -47.0398 -2.9248 176.2822 175.0446 -5.7485 59.0673 -62.4693 178.2846 -118.6888 119.7747 0.5286 6.0298 -115.5967 123.3833 -162.2537 76.1198 -44.9002 1.8176 -179.6083 170.3236 -11.1024 -63.8257 176.9494 57.825 128.8588 9.6339 -109.4905 -16.9709 -134.6543 98.4694 104.4285 -13.2549 -140.1313 -135.6357 106.6809 -20.1954 -164.4061 74.4815 -46.2657 80.6732 -40.4392 -161.1865 -41.3658 -162.4782 76.7746 -11.1024 -131.9358 103.8955 109.0234 -11.81 -135.9787 -129.2097 109.957 -14.2117 51.0364 168.4115 -70.5985 -63.5419 53.8333 174.8232 173.7008 -68.9241 52.0659 62.4872 -61.6487 177.8657 178.8054 54.6695 -65.8161 -53.2594 -177.3953 62.1191 78.054 -158.951 -38.5246 -163.494 -40.499 79.9274 -38.9514 84.0436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.11679999999984 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 0.85929 0.94807 0.90189 1.17567 1.14335 1.11634 0.36274 0.33368 0.27944 1.13239 0.85924 0.95433 0.90056 0.98600 1.15394 1.28899 0.15032 0.32099 0.44944 1.13227 0.85953 0.93892 0.91474 1.03981 1.30926 1.11750 0.24758 0.49096 0.38434 1.13227 0.85948 0.94135 0.91266 1.24694 1.05019 1.16910 0.42369 0.31940 0.35651 1.13245 0.85922 0.97674 0.81743 1.06970 1.28813 1.05777 0.29901 0.41796 0.25502 1.13245 0.85922 0.97702 0.81867 1.07030 1.28630 1.05758 0.19090 0.42035 0.36373 1.15930 0.83096 0.82455 0.75416 1.03599 0.98489 1.02370 0.25968 0.15972 0.20011 1.15932 0.83095 0.82369 0.75771 0.91971 0.94376 1.17710 0.07996 0.11143 0.44180 1.17436 0.81399 0.73173 0.61831 0.85115 0.86246 0.87920 0.07508 0.01240 0.09954 1.17434 0.81403 0.72954 0.59912 0.79357 0.88334 0.92405 -0.01570 0.05997 0.17010 1.17443 0.81394 0.74480 0.59364 0.86456 0.90809 0.78343 0.10096 0.12064 0.05447 1.17441 0.81395 0.74444 0.57105 0.72310 0.88253 0.95745 -0.00366 0.09284 0.20057 1.17445 0.81398 0.74467 0.55895 0.84411 0.92939 0.77445 0.04435 0.19080 0.02796 1.17439 0.81399 0.74433 0.54241 0.90375 0.74653 0.91912 0.11222 0.00959 0.16514 1.17447 0.81424 0.79998 0.14195 0.81964 0.81727 0.86357 0.11170 0.17860 0.08808 1.17446 0.81423 0.80042 0.14849 0.88318 0.82757 0.79066 0.04969 0.18041 0.15274 1.17426 0.81438 0.73461 0.70872 0.88206 0.84268 0.96183 0.16325 0.13013 0.21695 1.17425 0.81438 0.73422 0.70925 0.95865 0.80725 0.92066 0.21767 0.10870 0.18627 0.50701 0.21277 0.50720 0.22347 0.51188 0.21207 0.51258 0.20542 0.51621 0.26003 0.50114 0.20961 0.47701 0.15600 0.48085 0.16278 0.51239 0.25247 0.51240 0.25447 0.50439 0.22886 0.51288 0.25457 0.50397 0.22691 0.51229 0.25210 -2.5720 6.4170 -1.5966 7.0952 -128.4213 -103.4647 -106.9798 5.3677 11.0224 0.1393 -15.4660 9.4905 5.9755 5.3677 11.0224 0.1393 -70.0687 29.3001 5.7143 -10.3846 46.5830 -55.5484 20.9051 -10.5010 11.6479 6.4283 -3767.0391 -1364.2638 -663.9300 -2.7646 63.2005 31.5454 -32.4453 4.7369 24.2537 -702.3419 -669.4764 -312.0552 30.3524 -7.4129 2.9171 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 0 244.11679999999984 AuxInfo=1/0/N:17,18,9,10,13,14,11,12,15,16,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:9.3,10.3,15.1,16.1/rA:32OOOOO1O1NNCCCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s3s9s10;s4s11s12;s1s5s7;s2s6s8;s7;s8;s9;s10;s11;s12;s13;s14;s3;s4;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.371038 0.000000 4.356201 3.457008 0.000000 2.873663 3.119168 4.425263 0.000000 2.354355 6.218989 5.826042 5.190693 0.000000 6.447607 2.350461 4.369027 5.457700 7.951237 0.000000 2.281957 5.207054 3.712355 4.679391 2.376738 6.765969 0.000000 4.730051 2.287678 2.877243 4.785168 5.893193 2.375435 4.567341 0.000000 2.424784 4.260657 2.390465 3.882446 3.604396 5.858988 1.471979 3.862555 0.000000 3.300789 2.435414 2.491850 3.886019 4.506960 3.604583 3.189309 1.471083 2.570508 0.000000 1.504895 3.805257 3.135494 2.453406 3.575048 5.862781 2.354019 4.247853 1.559114 2.912348 0.000000 2.918784 1.491603 3.091078 2.488374 4.740886 3.563234 3.825216 2.363060 3.053094 1.569203 2.528766 0.000000 3.413124 3.481791 1.463176 4.299867 4.534955 4.592104 2.517332 2.499581 1.547862 1.552382 2.589993 2.612903 0.000000 2.444978 2.480619 3.020306 1.459413 4.693449 4.708218 3.632966 3.616732 2.624172 2.621391 1.535282 1.542158 2.854167 0.000000 1.429488 5.260925 4.640992 4.267837 1.243420 7.057170 1.392000 5.007456 2.398042 3.557336 2.385484 3.773466 3.428582 3.587183 0.000000 5.220675 1.416992 3.449712 4.470917 6.738421 1.243400 5.552060 1.403296 4.671362 2.402628 4.660597 2.371277 3.478194 3.589226 5.820310 0.000000 3.683115 6.404666 4.457967 6.135255 2.964858 7.671396 1.463512 5.347546 2.592225 4.155491 3.767854 5.101848 3.300353 5.032168 2.500776 6.519031 0.000000 5.828522 3.680557 3.734892 6.225864 6.561379 2.955270 5.240709 1.465471 4.760831 2.588045 5.449549 3.770266 3.295279 5.020896 5.814049 2.508300 5.676316 0.000000 3.281441 4.986042 2.437136 4.467265 4.367943 6.485882 2.140236 4.601091 1.105183 3.479313 2.206780 3.942508 2.148724 3.266484 3.214582 5.368440 2.845532 5.424686 0.000000 3.164956 3.247560 3.425886 4.392835 3.827209 4.313422 2.940688 2.137284 2.869757 1.107483 3.264025 2.210243 2.172173 3.283506 3.107955 3.175860 3.778048 2.822303 3.892665 0.000000 2.109248 4.620743 3.724393 2.654364 4.058399 6.731243 2.952888 5.255499 2.219526 3.975819 1.102563 3.485681 3.455126 2.171445 2.962814 5.573340 4.241873 6.469695 2.387452 4.359645 0.000000 2.800008 2.097651 4.141182 2.599526 4.430029 4.062186 4.102918 2.991117 3.680392 2.208296 2.972249 1.103779 3.440140 2.175367 3.687556 2.965531 5.394752 4.254297 4.676630 2.345509 3.912322 0.000000 4.139237 4.357331 2.120179 5.379724 4.736240 5.067009 2.676507 2.833904 2.183634 2.182134 3.518304 3.555704 1.111530 3.947856 3.785677 4.060165 2.944085 3.115531 2.592143 2.441585 4.340917 4.268403 0.000000 3.408540 2.565364 2.561281 2.049443 5.612149 4.557509 4.205068 3.738544 2.919244 3.029499 2.165172 2.172483 2.950637 1.101069 4.435729 3.570206 5.494886 5.125616 3.249471 3.920150 2.511671 3.051264 4.050392 0.000000 5.022677 3.159152 0.993532 4.814035 6.490602 3.576014 4.486428 2.388123 3.256366 2.552029 3.895750 3.191393 2.013370 3.465190 5.348228 2.830821 5.191254 3.149289 3.417156 3.558607 4.565287 4.250343 2.492828 2.960457 0.000000 2.434310 3.614109 5.012500 0.993733 4.598730 5.949416 4.544802 5.104490 4.054794 4.074535 2.576771 2.742783 4.610744 2.008620 3.852064 4.915268 6.003129 6.486662 4.763298 4.334615 2.830758 2.474855 5.619936 2.875372 5.441051 0.000000 4.269919 7.034660 4.664729 6.563937 3.734690 8.326759 2.126614 6.061149 2.907930 4.898320 4.116011 5.776091 3.778843 5.471145 3.223263 7.189424 1.106065 6.414873 2.728912 4.697943 4.342536 6.183044 3.439146 5.783191 5.486567 6.515421 0.000000 4.335020 6.324603 4.279951 6.588325 3.704237 7.267561 2.137562 4.907586 2.944012 3.942099 4.305998 5.161476 3.108548 5.352053 3.239232 6.196771 1.105859 4.978533 3.229939 3.544964 4.933181 5.519348 2.413186 5.738340 4.860502 6.528039 1.797256 0.000000 3.932475 7.069348 5.471790 6.642248 2.507398 8.383599 2.083951 6.047881 3.469158 4.826144 4.388390 5.695003 4.221231 5.684086 2.546471 7.219780 1.102236 6.327757 3.828009 4.239828 4.839145 5.793399 3.881140 6.286477 6.175590 6.353302 1.797300 1.792549 0.000000 6.068999 4.377387 3.463782 6.683372 6.676313 3.759412 5.082851 2.136375 4.599685 2.944086 5.562091 4.321428 3.108178 5.351335 5.891745 3.293715 5.294035 1.105343 5.089805 3.208450 6.515900 4.940342 2.628648 5.349609 2.937453 6.988807 5.914224 4.481869 6.030593 0.000000 6.742148 3.928177 4.378730 6.787132 7.601328 2.494399 6.296889 2.084422 5.710885 3.465633 6.298576 4.391281 4.212122 5.670339 6.842203 2.553333 6.763355 1.102353 6.325664 3.805902 7.292738 4.871616 4.105021 5.662963 3.608175 7.118673 7.470036 6.054285 7.429501 1.793725 0.000000 5.857254 4.217068 4.533881 6.582934 6.252710 3.656911 5.271831 2.131705 5.088905 2.897910 5.758080 4.099469 3.781347 5.453423 5.694081 3.178305 5.616537 1.107051 5.870738 2.696265 6.830395 4.323340 3.498330 5.754763 4.095218 6.683151 6.480159 4.893772 6.095053 1.798580 1.796791 0.000000 0.6856704 0.3301883 0.2744479 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= 204 204 204 204 205 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= 8591 LenP2D= 28798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.29D-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= 204 204 204 204 204 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -948.782368549265 -948.566288096780 0.216080452485 -949.048981829293 -0.482693732513 -949.112790740146 -0.063808910853 -949.151564255341 -0.038773515195 -949.156294948288 -0.004730692947 -949.156637437743 -0.000342489454 -949.156661236561 -0.000023798818 -949.156664435376 -0.000003198816 -949.156780548841 -0.000116113465 -949.156780302444 0.000000246398 -949.156780995284 -0.000000692840 -949.156781112945 -0.000000117661 -949.156781132936 -0.000000019991 -949.156781133550 -0.000000000614 -949.156781133695 -0.000000000145 -949.156781133700 -0.000000000005 -949.156781133705 -0.000000000004 -949.156781134 18 9.455992235260e+02 -5.231028798614e+03 1.831884964552e+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. -1.01188929e+00 2.52464634e+00 -6.28133202e-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 8 8 8 8 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 0.002835945 -0.012549210 0.006720740 0.002812457 -0.012447850 0.000404093 0.013048072 -0.007971309 -0.016531913 0.000828288 -0.030158839 0.006385694 -0.046943647 0.008389420 0.051409091 0.068237708 0.003998405 0.002888114 -0.016633693 -0.013076837 -0.012527620 -0.003326628 -0.005235533 0.018481703 -0.000374916 0.015429065 0.002469920 -0.002941964 0.011803050 0.001135451 0.004769034 -0.003963868 -0.015420977 -0.003896866 -0.002390518 -0.000970108 -0.011217883 0.000900879 -0.000891363 0.000639832 0.007487189 -0.013524937 0.038450770 0.011403582 -0.039061534 -0.052516736 0.009621924 -0.007369862 0.004384241 0.008616571 0.012989286 0.008584338 0.005064476 -0.012518256 0.001735295 -0.000093864 0.009417549 0.006110110 -0.002181794 -0.006355653 0.008091595 0.004411112 0.000606074 -0.005370436 0.003055903 -0.006036497 -0.004368096 -0.001603040 0.006501520 -0.008486521 0.007100004 0.010954280 0.002522321 0.002010514 0.002778063 -0.001899624 0.001713918 0.000264701 -0.000578398 -0.003660335 -0.003383151 -0.000556124 0.000250588 -0.000487623 0.002520461 -0.002061263 -0.002197630 -0.000120557 0.000834254 0.000634752 -0.003635553 -0.001885850 -0.000244236 -0.002702823 -0.002810743 0.003480330 0.068237708 0.014713171 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -949.180749824266 -949.180795995871 -0.000046171605 -949.180794897902 0.000001097969 -949.180796563195 -0.000001665293 -949.180796619463 -0.000000056268 -949.180796659375 -0.000000039912 -949.180796660258 -0.000000000883 -949.180796660307 -0.000000000049 -949.180796660342 -0.000000000035 -949.180796660 9 9.450499967206e+02 -5.207744879788e+03 1.820409658454e+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 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 -18.822722 -18.814290 -18.797102 -18.776381 -18.767226 -18.761943 -14.068016 -14.066079 -10.063618 -10.058546 -9.996155 -9.996038 -9.992474 -9.990514 -9.989255 -9.982727 -9.958279 -9.957173 -1.034071 -1.029724 -0.971913 -0.962242 -0.953846 -0.944516 -0.892860 -0.888088 -0.779215 -0.722697 -0.709096 -0.680228 -0.677276 -0.620633 -0.608275 -0.563812 -0.549556 -0.547192 -0.512502 -0.499314 -0.494810 -0.476240 -0.470204 -0.459667 -0.451667 -0.435120 -0.420485 -0.417738 -0.409297 -0.403175 -0.395566 -0.390997 -0.387618 -0.385916 -0.374595 -0.372864 -0.369026 -0.365689 -0.332601 -0.328294 -0.321821 -0.294516 -0.274350 -0.266505 -0.260958 -0.252097 -0.247778 -0.239705 -0.238201 -0.231338 -0.030008 -0.025877 -0.013069 0.011555 0.023828 0.041948 0.046836 0.061070 0.062124 0.066210 0.075346 0.080164 0.092787 0.095773 0.099155 0.101494 0.108884 0.116604 0.124264 0.128153 0.142034 0.144135 0.148063 0.153379 0.160984 0.178844 0.181944 0.187276 0.198693 0.204911 0.212659 0.219704 0.228540 0.235814 0.240566 0.247220 0.252966 0.266575 0.289673 0.295305 0.300807 0.309966 0.314624 0.328544 0.335763 0.337395 0.346444 0.354454 0.356783 0.368792 0.372598 0.396058 0.401727 0.409122 0.412954 0.427471 0.434821 0.450085 0.453632 0.475961 0.484325 0.492461 0.507028 0.522161 0.544581 0.574164 0.595241 0.607843 0.617769 0.628197 0.662827 0.693305 0.702261 0.730735 0.752178 0.761810 0.772088 0.779850 0.789402 0.794447 0.805368 0.807993 0.823315 0.851827 0.857271 0.865369 0.882051 0.886941 0.905877 0.912440 0.918459 0.932598 0.967347 0.976658 0.989646 1.005820 1.016513 1.021834 1.047470 1.067248 1.071984 1.081553 1.089074 1.103938 1.107614 1.124293 1.154687 1.156084 1.201894 1.213713 1.230241 1.278870 1.316152 1.416342 1.518627 1.564375 1.633445 1.650373 1.705003 1.736666 1.791527 1.808151 22.336292 22.371213 22.391440 22.502082 22.512599 22.543455 22.560247 22.590778 22.617522 22.650753 31.455899 31.479421 41.478523 41.495762 41.519627 41.526625 41.538619 41.544247 29.115945 29.115418 29.117662 29.117591 29.117410 29.117417 22.046094 22.046245 15.958242 15.958106 15.958406 15.957323 15.957645 15.957262 15.957277 15.957882 15.957826 15.957816 2.288547 2.314533 2.477278 2.579093 2.693677 2.642573 2.127904 2.128796 1.741498 1.705897 1.715259 1.661351 1.641639 1.636511 1.762561 1.646421 1.669715 1.751206 1.454280 1.278027 1.412836 1.653256 1.476033 1.450902 1.666754 1.367923 1.425414 1.376927 1.610630 1.519054 1.520758 1.912199 1.680957 1.487330 1.851238 1.672007 1.771013 1.545813 2.175075 2.257964 2.163492 2.179080 2.326893 2.284779 2.289548 2.425874 2.408593 2.046794 2.255637 2.021894 2.389725 2.400253 1.972797 2.111633 2.008691 1.447856 1.649373 1.775539 1.470682 1.530839 1.511462 1.632074 1.915195 1.503577 2.083765 1.784158 1.585976 1.753262 1.695157 1.697160 1.596072 1.260599 1.611356 1.310279 1.695249 2.053546 2.012020 2.022357 1.939997 1.849221 1.697291 1.348514 1.899755 2.036355 1.962539 1.608564 2.013359 1.767032 2.122695 1.502960 1.955105 2.006225 1.814919 2.139389 2.331660 2.486730 2.135267 1.895406 2.062605 2.197171 2.005191 1.809759 2.174669 1.966994 2.274286 2.121812 2.122380 1.962181 2.018532 2.015126 3.036685 3.378354 2.333472 2.232349 2.618118 1.940963 2.092741 2.192226 2.011878 2.275823 2.401762 2.496361 2.470266 2.534584 2.735593 2.715406 2.631365 2.631679 2.664219 2.747832 2.730499 2.512244 2.632484 2.682634 2.796015 2.858406 2.894821 2.777686 2.839773 2.960233 2.765114 2.944507 2.930370 2.798755 2.918310 3.075896 2.698248 2.723729 2.732516 2.718481 2.663361 2.814388 2.949612 2.807641 2.724146 2.804367 2.848763 3.014783 2.863229 3.028454 3.101160 3.271161 3.344154 3.848132 3.815052 4.230226 4.874528 4.922814 4.886808 4.841991 5.303270 5.192499 57.398999 57.397521 57.415307 57.398434 57.392301 57.408083 57.413614 57.388714 57.392094 57.372628 80.073993 80.073822 105.850049 105.847970 105.845642 105.844559 105.842149 105.842743 9.450499967206D+02 PT3255.600S 2018-03-15T10:27:41.000+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 O O O O O O 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 -0.252829 -0.196190 -0.434909 -0.411597 -0.173428 -0.176505 -0.233069 -0.245426 -0.118231 -0.132356 -0.158961 -0.156700 -0.103115 -0.131473 0.190514 0.178146 -0.628868 -0.631288 0.280221 0.269334 0.276049 0.281995 0.223754 0.289248 0.366988 0.356377 0.235143 0.233135 0.266755 0.232551 0.269124 0.235611 0.00000 -18.76194 -14.06802 -14.06608 -10.06362 -10.05855 -9.99616 -9.99604 -9.99247 -9.99051 -9.98926 -9.98273 -9.95828 -9.95717 -1.03407 -1.02972 -0.97191 -0.96224 -0.95385 -0.94452 -0.89286 -0.88809 -0.77922 -0.72270 -0.70910 -0.68023 -0.67728 -0.62063 -0.60827 -0.56381 -0.54956 -0.54719 -0.51250 -0.49931 -0.49481 -0.47624 -0.47020 -0.45967 -0.45167 -0.43512 -0.42049 -0.41774 -0.40930 -0.40317 -0.39557 -0.39100 -0.38762 -0.38592 -0.37460 -0.37286 -0.36903 -0.36569 -0.33260 -0.32829 -0.32182 -0.29452 -0.27435 -0.26650 -0.26096 -0.25210 -0.24778 -0.23970 -0.23820 -0.23134 -0.03001 -0.02588 -0.01307 0.01156 0.02383 0.04195 0.04684 0.06107 0.06212 0.06621 0.07535 0.08016 0.09279 0.09577 0.09915 0.10149 0.10888 0.11660 0.12426 0.12815 0.14203 0.14413 0.14806 0.15338 0.16098 0.17884 0.18194 0.18728 0.19869 0.20491 0.21266 0.21970 0.22854 0.23581 0.24057 0.24722 0.25297 0.26658 0.28967 0.29530 0.30081 0.30997 0.31462 0.32854 0.33576 0.33740 0.34644 0.35445 0.35678 0.36879 0.37260 0.39606 0.40173 0.40912 0.41295 0.42747 0.43482 0.45009 0.45363 0.47596 0.48433 0.49246 0.50703 0.52216 0.54458 0.57416 0.59524 0.60784 0.61777 0.62820 0.66283 0.69330 0.70226 0.73074 0.75218 0.76181 0.77209 0.77985 0.78940 0.79445 0.80537 0.80799 0.82332 0.85183 0.85727 0.86537 0.88205 0.88694 0.90588 0.91244 0.91846 0.93260 0.96735 0.97666 0.98965 1.00582 1.01651 1.02183 1.04747 1.06725 1.07198 1.08155 1.08907 1.10394 1.10761 1.12429 1.15469 1.15608 1.20189 1.21371 1.23024 1.27887 1.31615 1.41634 1.51863 1.56437 1.63344 1.65037 1.70500 1.73667 1.79153 1.80815 22.33629 22.37121 22.39144 22.50208 22.51260 22.54345 22.56025 22.59078 22.61752 22.65075 31.45590 31.47942 41.47852 41.49576 41.51963 41.52662 41.53862 41.54425 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 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 1.13244 0.85923 0.95081 0.92192 1.17721 1.13571 1.08856 0.37784 0.34680 0.29308 1.13246 0.85918 0.95713 0.91452 0.98203 1.12590 1.29251 0.18340 0.31836 0.45271 1.13233 0.85946 0.94302 0.92661 1.01497 1.31938 1.10896 0.23521 0.50481 0.39482 1.13236 0.85941 0.94657 0.92668 1.25136 1.02546 1.15900 0.44033 0.32762 0.35277 1.13253 0.85916 0.97841 0.84198 1.05687 1.25768 1.06634 0.31576 0.42940 0.28827 1.13253 0.85916 0.97850 0.84253 1.03150 1.28157 1.06740 0.20893 0.43896 0.38646 1.15912 0.83119 0.81276 0.70011 1.06779 0.99234 1.03918 0.26444 0.16353 0.19560 1.15915 0.83116 0.81203 0.71079 0.93385 0.95707 1.20075 0.07180 0.12311 0.45030 1.17434 0.81402 0.73190 0.60393 0.82940 0.85914 0.91229 0.03448 -0.00325 0.14788 1.17434 0.81404 0.72953 0.59537 0.80272 0.87236 0.92753 0.01058 0.03616 0.18210 1.17446 0.81391 0.74440 0.60623 0.88542 0.91003 0.74847 0.12111 0.13687 0.02664 1.17445 0.81394 0.74407 0.57594 0.71053 0.88050 0.95663 -0.01544 0.07956 0.17531 1.17444 0.81398 0.74075 0.58369 0.83957 0.93760 0.76949 0.04583 0.19481 0.00660 1.17439 0.81400 0.74236 0.55628 0.89626 0.73538 0.93544 0.07721 0.00802 0.20582 1.17451 0.81430 0.79643 0.13365 0.81690 0.80340 0.85235 0.11915 0.16262 0.08977 1.17451 0.81429 0.79709 0.14665 0.87635 0.80923 0.78708 0.04517 0.17668 0.15961 1.17423 0.81444 0.73405 0.70473 0.92288 0.79799 0.97537 0.18369 0.09626 0.21399 1.17423 0.81444 0.73331 0.70704 0.96993 0.78238 0.94267 0.21364 0.08789 0.19824 0.51137 0.19187 0.51384 0.20464 0.51474 0.20504 0.51461 0.21700 0.51709 0.25595 0.50865 0.20115 0.47902 0.15780 0.48218 0.16197 0.51015 0.25033 0.51234 0.26292 0.50371 0.22091 0.51276 0.25700 0.50333 0.21894 0.50994 0.25286 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 O O O O 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 -0.283610 -0.218206 -0.439574 -0.421550 -0.226408 -0.227545 -0.226071 -0.250003 -0.104137 -0.144715 -0.167541 -0.095484 -0.106760 -0.145164 0.236930 0.213345 -0.617638 -0.623757 0.296757 0.281518 0.280215 0.268390 0.226961 0.290199 0.363180 0.355854 0.239515 0.224741 0.275386 0.230237 0.277737 0.237200 0.00000 -1.08357030e+00 2.49402142e+00 -7.04145839e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7542 6.3392 -1.7898 7.1396 -134.6430 -101.9495 -108.5162 5.5775 11.7812 -0.7590 -19.6068 13.0868 6.5200 5.5775 11.7812 -0.7590 -70.5687 30.8585 3.8902 -12.9623 37.3317 -60.1772 20.1017 -12.2075 15.3554 3.6631 -3923.9852 -1452.0767 -650.7098 0.5656 78.8735 43.9387 -53.6803 31.2344 9.5242 -710.7484 -684.8479 -323.2696 6.9320 1.5742 2.6300 0 -949.1807967 9.427E-9 4.904E-5 -14.5771418,9.7296845,4.8474573,4.1467594,8.7590166,-0.5643346 C01 [X(C10H14N2O6)] -1.0835703 2.4940214 -0.7041458 @ -0.000097486 0.000041058 -0.000025216 0.000053821 -0.000060329 0.000055002 0.000046445 0.000022450 0.000060439 -0.000003134 0.000019634 0.000036122 0.000010280 -0.000006576 -0.000049943 -0.000072015 -0.000014468 0.000036871 0.000025118 0.000073290 -0.000113356 -0.000028397 0.000037951 0.000138266 -0.000099396 0.000041574 0.000008052 0.000082011 0.000027447 -0.000010571 0.000003679 -0.000024992 -0.000008716 -0.000096175 0.000038858 0.000038351 0.000057965 -0.000043163 -0.000007199 0.000022443 -0.000074854 -0.000028784 0.000092889 -0.000113755 0.000144198 0.000081492 0.000051300 -0.000149107 0.000029762 -0.000041486 -0.000014640 -0.000040215 -0.000080097 -0.000049192 0.000005117 -0.000003463 0.000018169 -0.000009066 0.000021933 -0.000030252 0.000023324 -0.000007027 0.000021926 0.000023729 -0.000001363 -0.000017550 0.000009753 -0.000010040 -0.000015457 -0.000026117 -0.000008818 0.000030755 -0.000084087 -0.000004346 -0.000053338 -0.000003626 0.000008174 -0.000011072 -0.000000826 0.000007499 -0.000003150 -0.000024783 0.000015930 -0.000008989 -0.000018277 0.000025726 0.000013196 0.000003664 0.000019916 0.000005353 0.000021532 0.000025826 -0.000007054 0.000010576 0.000016212 -0.000003115 244.11679999999984 AuxInfo=1/0/N:17,18,9,10,13,14,11,12,15,16,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:9.3,10.3,15.1,16.1/rA:32OOOOO1O1NNCCCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s3s9s10;s4s11s12;s1s5s7;s2s6s8;s7;s8;s9;s10;s11;s12;s13;s14;s3;s4;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000271831 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H14N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.11679999999984 0 1 AuxInfo=1/0/N:17,18,9,10,13,14,11,12,15,16,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:9.3,10.3,15.1,16.1/rA:32OOOOO1O1NNCCCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s3s9s10;s4s11s12;s1s5s7;s2s6s8;s7;s8;s9;s10;s11;s12;s13;s14;s3;s4;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20727.inp" -scrdir="/scratch/" chk=000271831-Freq.chk nprocshared=4 mem=3GB #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 000271831 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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| 0.000149 0.000050 0.011582 0.003567 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.286110e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1493.1044826415 208 488 208 68 68 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 0 244.11679999999984 AuxInfo=1/0/N:17,18,9,10,13,14,11,12,15,16,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:9.3,10.3,15.1,16.1/rA:32OOOOO1O1NNCCCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s3s9s10;s4s11s12;s1s5s7;s2s6s8;s7;s8;s9;s10;s11;s12;s13;s14;s3;s4;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.371038 0.000000 4.356201 3.457007 0.000000 2.873663 3.119168 4.425262 0.000000 2.354355 6.218989 5.826041 5.190693 0.000000 6.447607 2.350461 4.369026 5.457700 7.951237 0.000000 2.281957 5.207054 3.712355 4.679391 2.376738 6.765969 0.000000 4.730052 2.287678 2.877243 4.785168 5.893193 2.375435 4.567342 0.000000 2.424784 4.260656 2.390466 3.882446 3.604395 5.858987 1.471979 3.862555 0.000000 3.300789 2.435413 2.491849 3.886018 4.506961 3.604582 3.189309 1.471083 2.570508 0.000000 1.504895 3.805257 3.135494 2.453405 3.575047 5.862780 2.354019 4.247853 1.559114 2.912348 0.000000 2.918784 1.491602 3.091078 2.488374 4.740887 3.563233 3.825217 2.363060 3.053094 1.569203 2.528766 0.000000 3.413124 3.481791 1.463177 4.299867 4.534954 4.592104 2.517333 2.499581 1.547862 1.552381 2.589993 2.612904 0.000000 2.444978 2.480619 3.020306 1.459412 4.693450 4.708218 3.632967 3.616732 2.624172 2.621391 1.535282 1.542158 2.854168 0.000000 1.429488 5.260925 4.640992 4.267836 1.243420 7.057170 1.392000 5.007456 2.398041 3.557336 2.385484 3.773466 3.428582 3.587184 0.000000 5.220676 1.416992 3.449711 4.470917 6.738421 1.243399 5.552060 1.403296 4.671362 2.402629 4.660596 2.371277 3.478194 3.589226 5.820311 0.000000 3.683115 6.404665 4.457968 6.135255 2.964858 7.671395 1.463512 5.347546 2.592225 4.155490 3.767855 5.101848 3.300353 5.032169 2.500776 6.519031 0.000000 5.828522 3.680557 3.734891 6.225864 6.561379 2.955270 5.240709 1.465471 4.760830 2.588045 5.449548 3.770265 3.295279 5.020896 5.814049 2.508300 5.676315 0.000000 3.281441 4.986042 2.437137 4.467264 4.367943 6.485881 2.140236 4.601092 1.105183 3.479313 2.206781 3.942508 2.148724 3.266484 3.214582 5.368440 2.845533 5.424686 0.000000 3.164957 3.247559 3.425886 4.392835 3.827210 4.313421 2.940689 2.137283 2.869756 1.107483 3.264025 2.210243 2.172173 3.283507 3.107956 3.175860 3.778048 2.822302 3.892666 0.000000 2.109248 4.620743 3.724393 2.654364 4.058399 6.731243 2.952888 5.255499 2.219526 3.975819 1.102564 3.485681 3.455126 2.171446 2.962814 5.573339 4.241873 6.469695 2.387451 4.359645 0.000000 2.800009 2.097650 4.141181 2.599526 4.430029 4.062186 4.102918 2.991117 3.680391 2.208296 2.972249 1.103778 3.440140 2.175367 3.687556 2.965531 5.394751 4.254296 4.676629 2.345508 3.912322 0.000000 4.139238 4.357330 2.120178 5.379723 4.736240 5.067009 2.676507 2.833905 2.183633 2.182135 3.518304 3.555704 1.111530 3.947856 3.785677 4.060165 2.944085 3.115532 2.592143 2.441585 4.340917 4.268403 0.000000 3.408540 2.565364 2.561280 2.049443 5.612149 4.557509 4.205068 3.738544 2.919244 3.029499 2.165172 2.172483 2.950637 1.101069 4.435729 3.570206 5.494886 5.125616 3.249471 3.920151 2.511670 3.051264 4.050391 0.000000 5.022678 3.159151 0.993532 4.814036 6.490602 3.576013 4.486428 2.388122 3.256366 2.552028 3.895750 3.191393 2.013370 3.465190 5.348228 2.830821 5.191254 3.149289 3.417156 3.558607 4.565287 4.250342 2.492827 2.960457 0.000000 2.434309 3.614109 5.012499 0.993733 4.598730 5.949416 4.544802 5.104490 4.054794 4.074534 2.576770 2.742783 4.610743 2.008619 3.852063 4.915268 6.003129 6.486661 4.763298 4.334615 2.830757 2.474855 5.619935 2.875372 5.441050 0.000000 4.269919 7.034660 4.664729 6.563937 3.734690 8.326758 2.126614 6.061149 2.907930 4.898320 4.116011 5.776091 3.778842 5.471146 3.223263 7.189424 1.106065 6.414872 2.728912 4.697943 4.342536 6.183044 3.439145 5.783191 5.486567 6.515421 0.000000 4.335021 6.324603 4.279951 6.588325 3.704237 7.267560 2.137562 4.907586 2.944011 3.942099 4.305998 5.161476 3.108548 5.352054 3.239232 6.196771 1.105859 4.978533 3.229939 3.544965 4.933181 5.519347 2.413186 5.738340 4.860502 6.528038 1.797256 0.000000 3.932475 7.069348 5.471790 6.642247 2.507397 8.383599 2.083951 6.047881 3.469158 4.826144 4.388391 5.695003 4.221231 5.684086 2.546471 7.219781 1.102236 6.327757 3.828010 4.239829 4.839145 5.793399 3.881141 6.286477 6.175590 6.353302 1.797300 1.792550 0.000000 6.069000 4.377386 3.463781 6.683372 6.676312 3.759412 5.082851 2.136375 4.599684 2.944086 5.562091 4.321428 3.108177 5.351335 5.891745 3.293714 5.294035 1.105344 5.089805 3.208450 6.515899 4.940341 2.628648 5.349609 2.937452 6.988807 5.914223 4.481869 6.030594 0.000000 6.742149 3.928176 4.378730 6.787132 7.601328 2.494399 6.296890 2.084422 5.710885 3.465634 6.298576 4.391281 4.212122 5.670339 6.842203 2.553333 6.763354 1.102353 6.325664 3.805902 7.292738 4.871616 4.105021 5.662963 3.608175 7.118673 7.470036 6.054285 7.429501 1.793725 0.000000 5.857254 4.217067 4.533880 6.582933 6.252710 3.656911 5.271831 2.131705 5.088904 2.897910 5.758079 4.099469 3.781346 5.453422 5.694081 3.178305 5.616536 1.107051 5.870738 2.696264 6.830394 4.323339 3.498330 5.754762 4.095218 6.683150 6.480158 4.893771 6.095053 1.798580 1.796791 0.000000 C10H14N2O6 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 0 244.11679999999984 AuxInfo=1/0/N:17,18,9,10,13,14,11,12,15,16,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:9.3,10.3,15.1,16.1/rA:32OOOOO1O1NNCCCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s3s9s10;s4s11s12;s1s5s7;s2s6s8;s7;s8;s9;s10;s11;s12;s13;s14;s3;s4;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6856705 0.3301883 0.2744479 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= 8591 LenP2D= 28798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.29D-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= 204 204 204 204 204 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -948.803082558609 -948.467053204308 0.336029354301 -949.058391149916 -0.591337945608 -949.138252897938 -0.079861748022 -949.175369498857 -0.037116600918 -949.180396191185 -0.005026692329 -949.180799875509 -0.000403684324 -949.180827351079 -0.000027475569 -949.180832548956 -0.000005197877 -949.180795191907 0.000037357048 -949.180794111837 0.000001080070 -949.180795812190 -0.000001700353 -949.180795867048 -0.000000054858 -949.180795900382 -0.000000033333 -949.180795901641 -0.000000001259 -949.180795901766 -0.000000000126 -949.180795901799 -0.000000000033 -949.180795901766 0.000000000034 -949.180795902 18 9.450499973229e+02 -5.207744957552e+03 1.820409681686e+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= 402653184 MDV= 166264223 LenX= 166264223 LenY= 166220518 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811796. 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= 9.62D-15 1.01D-09 XBig12= 1.69D+02 3.70D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.62D-15 1.01D-09 XBig12= 8.06D+01 2.06D+00. 96 vectors produced by pass 2 Test12= 9.62D-15 1.01D-09 XBig12= 3.64D-01 5.73D-02. 96 vectors produced by pass 3 Test12= 9.62D-15 1.01D-09 XBig12= 2.11D-04 1.20D-03. 77 vectors produced by pass 4 Test12= 9.62D-15 1.01D-09 XBig12= 3.33D-08 1.95D-05. 8 vectors produced by pass 5 Test12= 9.62D-15 1.01D-09 XBig12= 3.94D-12 1.61D-07. 3 vectors produced by pass 6 Test12= 9.62D-15 1.01D-09 XBig12= 8.77D-16 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 472 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.868 2.889 131.000 8.607 -0.442 108.137 252.605 9.810 220.910 33.012 -2.746 202.090 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2305.400S 2018-03-15T10:37:27.000+01:00 -18.82272 -18.81429 -18.79710 -18.77638 -18.76723 -18.76194 -14.06802 -14.06608 -10.06362 -10.05854 -9.99616 -9.99604 -9.99247 -9.99051 -9.98926 -9.98273 -9.95828 -9.95717 -1.03407 -1.02972 -0.97191 -0.96224 -0.95385 -0.94452 -0.89286 -0.88809 -0.77922 -0.72270 -0.70910 -0.68023 -0.67728 -0.62063 -0.60827 -0.56381 -0.54956 -0.54719 -0.51250 -0.49931 -0.49481 -0.47624 -0.47020 -0.45967 -0.45167 -0.43512 -0.42049 -0.41774 -0.40930 -0.40317 -0.39557 -0.39100 -0.38762 -0.38592 -0.37460 -0.37286 -0.36903 -0.36569 -0.33260 -0.32829 -0.32182 -0.29452 -0.27435 -0.26650 -0.26096 -0.25210 -0.24778 -0.23971 -0.23820 -0.23134 -0.03001 -0.02588 -0.01307 0.01156 0.02382 0.04195 0.04683 0.06107 0.06212 0.06621 0.07534 0.08016 0.09279 0.09577 0.09915 0.10149 0.10888 0.11660 0.12426 0.12815 0.14203 0.14413 0.14806 0.15338 0.16098 0.17884 0.18194 0.18727 0.19869 0.20491 0.21266 0.21970 0.22854 0.23581 0.24057 0.24722 0.25296 0.26658 0.28967 0.29531 0.30080 0.30996 0.31462 0.32854 0.33576 0.33740 0.34644 0.35445 0.35679 0.36879 0.37260 0.39606 0.40173 0.40912 0.41295 0.42747 0.43482 0.45009 0.45363 0.47596 0.48432 0.49246 0.50703 0.52216 0.54458 0.57417 0.59524 0.60785 0.61777 0.62820 0.66283 0.69330 0.70226 0.73073 0.75218 0.76181 0.77209 0.77985 0.78940 0.79445 0.80537 0.80799 0.82332 0.85183 0.85727 0.86537 0.88205 0.88694 0.90588 0.91244 0.91846 0.93260 0.96735 0.97666 0.98965 1.00582 1.01651 1.02183 1.04747 1.06725 1.07198 1.08155 1.08907 1.10394 1.10761 1.12429 1.15469 1.15608 1.20189 1.21371 1.23024 1.27887 1.31615 1.41634 1.51862 1.56438 1.63344 1.65038 1.70500 1.73667 1.79153 1.80815 22.33629 22.37121 22.39144 22.50208 22.51260 22.54345 22.56025 22.59078 22.61752 22.65075 31.45590 31.47942 41.47852 41.49576 41.51963 41.52663 41.53862 41.54425 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 O O O O 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 -0.283607 -0.218210 -0.439575 -0.421548 -0.226406 -0.227550 -0.226055 -0.250017 -0.104181 -0.144783 -0.167526 -0.095479 -0.106702 -0.145166 0.236921 0.213362 -0.617652 -0.623744 0.296774 0.281540 0.280213 0.268392 0.226950 0.290201 0.363179 0.355854 0.239519 0.224745 0.275387 0.230233 0.277732 0.237198 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O O N N C C C C C C C C C C -0.283607 -0.218210 -0.076396 -0.065695 -0.226406 -0.227550 -0.226055 -0.250017 0.192593 0.136758 0.112687 0.172914 0.120248 0.145036 0.236921 0.213362 0.121998 0.121419 0.00000 -1.06192417e+00 -2.50595949e+00 6.94672821e-01 1.54868426e+02 2.88917029e+00 1.30999798e+02 8.60730493e+00 -4.41543547e-01 1.08136820e+02 -4.9486 0.0007 0.0008 0.0010 10.8022 16.6787 43.2646 61.6753 64.7804 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 43.0843 61.6349 64.7749 107.7453 114.8536 126.1765 132.7183 146.5634 155.1051 197.7078 218.0406 228.6701 253.2227 266.2533 283.3545 320.1521 366.1351 386.4475 409.2165 426.3815 438.9990 473.0704 520.0852 542.3374 580.3553 628.6314 640.9938 657.4183 680.3319 680.8820 755.4721 758.0436 795.2437 805.7385 862.5227 875.9722 900.2910 948.2519 972.4458 981.4662 1002.1232 1019.8887 1032.5115 1064.6675 1069.9973 1072.0924 1114.6344 1129.4717 1130.3687 1136.4232 1173.6697 1210.9720 1215.4959 1226.0101 1250.6714 1256.6681 1265.1151 1266.4647 1288.7645 1298.6591 1311.1863 1323.9141 1354.1043 1359.0467 1363.3598 1370.8232 1379.2678 1387.3826 1430.6574 1433.1800 1476.8480 1477.2376 1491.3371 1492.4097 1711.2731 1721.8261 2952.1942 2970.9131 2975.7182 2993.5414 3022.8577 3043.6552 3050.9040 3053.5106 3060.1754 3095.6262 3103.6955 3105.8586 3520.8928 3527.6305 4.7686 5.7449 5.9732 2.0439 1.9673 2.9279 2.0808 1.9515 2.8888 8.0824 4.8279 6.9522 5.0364 3.4793 4.0136 5.3406 5.2471 3.9838 4.1127 1.2386 1.2343 4.8915 5.5092 4.9421 5.5358 5.6548 7.2708 6.1637 11.4896 11.4705 5.3102 6.1725 5.0957 5.6534 4.4241 5.2912 2.7009 3.9586 4.3985 6.5055 3.5984 3.7783 3.1126 2.3882 2.0854 1.9184 2.7404 1.3048 1.4138 2.1902 1.1871 1.5957 1.3158 1.7389 1.7648 1.4851 2.3296 2.8782 1.6416 1.4603 1.2861 1.5114 1.5347 1.6483 1.6779 1.4519 1.7859 1.8123 1.1631 1.1641 1.0455 1.0489 1.0839 1.0789 11.1103 11.1673 1.0830 1.0361 1.0352 1.0855 1.0863 1.0867 1.1017 1.1022 1.0880 1.0858 1.0985 1.0986 1.0653 1.0658 0.0052 0.0129 0.0148 0.0140 0.0153 0.0275 0.0216 0.0247 0.0409 0.1861 0.1352 0.2142 0.1903 0.1453 0.1899 0.3225 0.4144 0.3505 0.4058 0.1327 0.1402 0.6450 0.8780 0.8564 1.0986 1.3166 1.7601 1.5696 3.1333 3.1331 1.7856 2.0898 1.8987 2.1624 1.9392 2.3922 1.2898 2.0972 2.4507 3.6922 2.1291 2.3155 1.9551 1.5950 1.4067 1.2992 2.0060 0.9807 1.0643 1.6665 0.9634 1.3787 1.1454 1.5400 1.6264 1.3818 2.1968 2.7200 1.6064 1.4510 1.3027 1.5608 1.6579 1.7937 1.8376 1.6075 2.0017 2.0552 1.4026 1.4088 1.3435 1.3486 1.4203 1.4159 19.1697 19.5063 5.5613 5.3879 5.4010 5.7312 5.8486 5.9312 6.0418 6.0549 6.0030 6.1303 6.2347 6.2439 7.7810 7.8144 3.5596 2.0226 3.6215 1.0027 0.7068 0.6856 1.8164 0.6968 8.3815 0.9402 1.7302 2.0290 10.6495 0.9751 13.0869 4.4623 2.0823 10.1528 17.0635 73.6013 221.6749 8.8148 7.6696 7.7875 4.0233 15.7463 10.4902 20.4250 17.9242 22.3427 6.6508 5.4283 11.3495 14.0405 24.0057 8.1854 19.7093 43.7323 136.5007 167.4639 27.6616 2.3036 42.0265 36.3871 190.3011 18.1279 26.2493 0.4861 4.0072 1.8957 21.0333 89.7155 52.9310 11.4592 21.9549 36.1157 10.6618 22.1124 1.4329 12.3835 9.9944 13.1442 12.3478 27.9230 113.4548 0.9845 26.2858 7.7218 52.6766 45.9144 21.6047 17.9053 6.0613 8.2401 691.3660 359.9790 29.2335 48.6386 64.4192 27.2465 10.1197 17.9782 30.1912 33.4449 22.2787 3.5087 1.4645 1.8351 14.4437 16.8691 8 8 8 8 8 8 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 0.08 -0.08 -0.12 0.04 -0.01 0.20 0.03 0.00 -0.04 -0.03 0.05 0.00 0.05 -0.14 -0.03 0.00 -0.07 0.11 -0.03 0.00 0.08 -0.04 0.02 -0.11 0.01 0.04 0.01 -0.02 0.07 -0.03 -0.01 0.02 -0.06 0.05 0.06 0.05 0.00 0.03 -0.03 -0.02 0.05 0.01 0.03 -0.08 -0.02 0.00 -0.02 0.07 -0.08 0.04 0.20 -0.09 0.04 -0.27 0.06 0.08 0.03 -0.06 0.14 -0.03 -0.08 0.03 -0.13 0.16 0.11 0.04 -0.01 0.04 -0.06 -0.06 0.06 0.03 0.02 -0.04 -0.04 0.03 0.04 -0.04 -0.13 0.17 0.19 -0.09 0.00 0.33 -0.04 -0.03 0.17 -0.10 -0.03 -0.35 -0.09 0.01 -0.29 -0.11 0.17 -0.30 -0.01 0.03 0.06 -0.02 -0.04 0.04 0.00 0.18 0.10 -0.02 0.02 0.03 0.23 -0.07 -0.13 -0.07 -0.09 -0.18 0.06 0.00 -0.01 -0.09 -0.03 -0.02 -0.03 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