Gaussian 09 GINC-KIMIK2077 CBGUSER 000266278 EM64L-G09RevD.01 4-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 210.1219999999999 0 1 AuxInfo=1/0/N:15,10,11,14,8,13,12,7,9,16,6,5,3,4,1,2/E:(2,3)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:29OOOO1N2CC3CC3CCC3C3C3CC3HHHHHHHHHHHHH/rB:;;;;s1s2;;s1s7;s2s7;s6;s6;s7;s5s9;s5s12;s13;s3s4s12;s8;s8;s10;s10;s10;s11;s11;s11;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4940.inp" -scrdir="/scratch/" chk=000266278.chk nprocshared=4 mem=3GB #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 000266278 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 5 5 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 13 14 15 15 15 6 8 6 9 16 29 16 13 14 10 11 8 9 12 17 18 13 19 20 21 22 23 24 14 16 15 25 26 27 28 1.4224 1.4436 1.4813 1.3682 1.3776 0.9969 1.2127 1.3559 1.3579 1.5149 1.5161 1.4987 1.4012 1.4097 1.107 1.1133 1.4306 1.0955 1.1032 1.1004 1.0982 1.0982 1.0973 1.4075 1.4715 1.4866 1.1008 1.1016 1.1029 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 16 13 1 1 1 2 2 10 8 8 9 1 1 1 7 7 17 2 2 7 6 6 6 19 19 20 6 6 6 22 22 23 7 7 14 5 5 9 5 5 12 13 13 13 26 26 27 3 3 4 1 2 3 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 8 9 29 14 2 10 11 10 11 11 9 12 12 7 17 18 17 18 18 7 13 13 19 20 21 20 21 21 22 23 24 23 24 24 14 16 16 9 15 15 12 25 25 26 27 28 27 28 28 4 12 12 116.6326 116.7211 112.0998 119.4414 108.0112 105.4927 113.6764 103.826 108.3055 116.8141 118.7832 123.255 117.9602 110.6643 109.5349 102.0721 112.4585 112.7564 108.8379 123.0106 116.536 120.4449 112.2702 110.5349 110.8055 107.5951 108.5378 106.8916 110.9683 111.2064 112.478 107.8479 107.5759 106.5212 118.9256 119.905 121.1686 120.3863 118.6506 120.961 122.8192 116.3436 120.8369 111.5184 110.5638 112.0689 107.0812 108.5255 106.8446 119.1627 111.5956 129.2415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 6 9 9 9 6 6 29 29 14 14 13 13 1 1 1 2 2 2 11 11 11 1 1 1 2 2 2 10 10 10 9 9 9 12 12 12 8 8 12 12 8 8 9 9 2 2 7 7 7 7 16 16 7 7 14 14 5 5 5 9 9 9 1 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 8 8 8 6 6 6 9 9 16 16 13 13 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 2 10 11 7 17 18 1 10 11 7 13 4 12 9 15 12 25 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 17 18 1 17 18 2 13 2 13 14 16 14 16 5 15 5 15 5 25 5 25 3 4 3 4 26 27 28 26 27 28 -60.6238 -171.1654 59.5873 46.4508 -78.093 166.6776 42.1962 153.8673 -81.331 -13.8287 167.2277 -0.3365 179.8011 -0.3249 179.158 -0.5949 179.5729 -99.2651 20.8818 139.1924 147.241 -92.6121 25.6985 28.1093 148.2562 -93.4332 50.6557 170.7061 -69.9109 170.7004 -69.2492 50.1338 -72.6038 47.4466 166.8296 -13.6962 109.165 -127.3115 165.8461 -71.2927 52.2307 -1.0687 177.835 179.3647 -1.7316 -178.7081 0.9868 0.8377 -179.4675 -179.5128 1.0163 1.5147 -177.9562 0.3333 -179.8418 -179.3576 0.4673 -178.7774 1.3778 0.9105 -178.9343 150.7702 -90.2083 28.8738 -29.7499 89.2716 -151.6463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38601 LenC2= 6942 LenP2D= 23437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 9.65D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00153 0.00293 0.00862 0.01125 0.01453 0.01532 0.01602 0.01713 0.01918 0.01977 0.01990 0.02090 0.02158 0.02561 0.05029 0.05452 0.05605 0.05831 0.05862 0.05898 0.05921 0.07294 0.07518 0.07604 0.08455 0.09966 0.11719 0.12219 0.14918 0.15145 0.15950 0.15984 0.15993 0.16002 0.16004 0.16024 0.16093 0.16109 0.16187 0.16423 0.19419 0.21010 0.23382 0.23860 0.24805 0.24972 0.25063 0.25546 0.26082 0.29287 0.30646 0.31543 0.32345 0.32494 0.32978 0.33334 0.33389 0.33463 0.33504 0.33584 0.33637 0.33676 0.33871 0.33902 0.34032 0.34265 0.34293 0.36034 0.37125 0.38545 0.39787 0.42894 0.44196 0.44699 0.47924 0.49107 0.50558 0.51927 0.52936 0.91825 RFO step: Lambda=-5.51496097D-08. 1 2 0.00112247 0.00000087 0.00000075 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 2.74589 2.79354 2.86265 2.64435 2.65006 1.87987 2.38014 2.58068 2.57302 2.87609 2.90851 2.87043 2.68042 2.70124 2.09337 2.07881 2.70245 2.08389 2.08134 2.08279 2.08606 2.08355 2.08484 2.68095 2.80013 2.84719 2.06497 2.09001 2.08945 2.07898 1.98991 2.01545 1.89476 2.06778 1.90122 1.86202 1.97751 1.83657 1.88320 1.99669 2.08022 2.16396 2.03843 1.93528 1.93691 1.82827 1.94842 1.94514 1.86521 2.14999 2.02485 2.10820 1.91977 1.91056 1.92140 1.90078 1.90658 1.90454 1.91310 1.91217 1.95764 1.89867 1.89784 1.88337 2.07820 2.10222 2.10269 2.11757 2.06413 2.10148 2.15539 2.03600 2.09179 1.93728 1.93671 1.90760 1.85314 1.91289 1.91561 2.11154 1.96982 2.20180 -1.09467 -3.06903 1.00147 0.84250 -1.33350 2.94288 0.74049 2.73151 -1.41298 -0.19213 2.96742 0.00702 -3.12776 -0.00085 3.13984 -0.01997 3.12320 -1.19650 0.89136 2.98485 3.06848 -1.12684 0.96665 1.00470 3.09256 -1.09713 0.97007 3.05226 -1.13987 3.07646 -1.12454 0.96651 -1.16961 0.91258 3.00363 -0.24880 1.92067 -2.27821 2.85515 -1.25857 0.82573 -0.05948 3.06332 3.11708 -0.04330 -3.08147 0.07292 0.02330 -3.10549 -3.12570 0.01680 0.03338 -3.10730 0.00834 -3.13488 3.13713 -0.00609 -3.05901 0.08981 0.09556 -3.03880 2.09469 -2.13220 -0.01724 -1.04779 1.00851 3.12346 -0.00001 0.00001 0.00003 -0.00009 0.00002 0.00000 -0.00005 -0.00004 0.00003 0.00000 0.00003 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00129 -0.00122 -0.00128 -0.00060 -0.00072 -0.00063 -0.00055 -0.00067 -0.00058 0.00018 0.00032 0.00013 0.00027 -0.00021 -0.00007 -0.00016 -0.00002 -0.00005 -0.00012 -0.00017 -0.00025 -0.00006 -0.00007 -0.00021 -0.00021 0.00081 0.00063 0.00095 0.00077 0.00058 0.00065 0.00056 0.00065 0.00072 0.00063 0.00004 0.00003 0.00009 -0.00010 0.00005 0.00000 0.00000 -0.00006 0.00004 0.00002 0.00015 -0.00003 0.00000 -0.00007 -0.00001 0.00000 0.00005 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00004 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00003 -0.00008 -0.00005 -0.00002 0.00005 0.00010 -0.00006 -0.00008 0.00000 0.00001 0.00000 -0.00002 -0.00013 0.00002 0.00010 -0.00003 0.00003 0.00003 0.00009 -0.00004 -0.00005 -0.00012 0.00005 -0.00004 0.00006 -0.00001 0.00007 -0.00010 -0.00001 0.00000 0.00000 0.00008 0.00004 0.00007 -0.00014 0.00007 0.00008 0.00007 -0.00015 -0.00002 0.00002 0.00000 -0.00001 -0.00007 0.00000 -0.00018 0.00021 0.00006 0.00005 0.00002 -0.00007 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2.08278 2.08607 2.08354 2.08485 2.68096 2.80022 2.84717 2.06497 2.09002 2.08950 2.07897 1.98992 2.01555 1.89485 2.06778 1.90127 1.86209 1.97757 1.83652 1.88302 1.99672 2.08015 2.16398 2.03848 1.93510 1.93690 1.82838 1.94834 1.94525 1.86529 2.15011 2.02482 2.10812 1.91964 1.91060 1.92140 1.90081 1.90658 1.90459 1.91309 1.91226 1.95756 1.89862 1.89790 1.88335 2.07823 2.10208 2.10280 2.11761 2.06422 2.10136 2.15536 2.03603 2.09180 1.93733 1.93670 1.90760 1.85295 1.91309 1.91557 2.11172 1.96974 2.20170 -1.09459 -3.06895 1.00141 0.84331 -1.33243 2.94380 0.73966 2.73076 -1.41381 -0.19149 2.96814 0.00727 -3.12755 -0.00082 3.13965 -0.01993 3.12340 -1.19680 0.89104 2.98463 3.06812 -1.12722 0.96636 1.00456 3.09241 -1.09719 0.96812 3.05031 -1.14183 3.07448 -1.12652 0.96452 -1.17174 0.91045 3.00149 -0.24976 1.91949 -2.27926 2.85408 -1.25985 0.82458 -0.05917 3.06355 3.11749 -0.04297 -3.08161 0.07300 0.02306 -3.10552 -3.12601 0.01673 0.03315 -3.10730 0.00840 -3.13498 3.13698 -0.00641 -3.05777 0.09101 0.09701 -3.03739 2.09623 -2.13087 -0.01598 -1.04648 1.00961 3.12450 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000014 0.004882 0.001122 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.328703e-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 1 1 2 2 3 3 4 5 5 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 13 14 15 15 15 6 8 6 9 16 29 16 13 14 10 11 8 9 12 17 18 13 19 20 21 22 23 24 14 16 15 25 26 27 28 1.4531 1.4783 1.5148 1.3993 1.4023 0.9948 1.2595 1.3656 1.3616 1.522 1.5391 1.519 1.4184 1.4294 1.1078 1.1001 1.4301 1.1027 1.1014 1.1022 1.1039 1.1026 1.1033 1.4187 1.4818 1.5067 1.0927 1.106 1.1057 1.1001 -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 = -0.0001|-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 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 6 6 16 13 1 1 1 2 2 10 8 8 9 1 1 1 7 7 17 2 2 7 6 6 6 19 19 20 6 6 6 22 22 23 7 7 14 5 5 9 5 5 12 13 13 13 26 26 27 3 3 4 1 2 3 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 8 9 29 14 2 10 11 10 11 11 9 12 12 7 17 18 17 18 18 7 13 13 19 20 21 20 21 21 22 23 24 23 24 24 14 16 16 9 15 15 12 25 25 26 27 28 27 28 28 4 12 12 114.0135 115.4765 108.5616 118.4749 108.932 106.686 113.3028 105.2276 107.8991 114.4016 119.1878 123.9859 116.7934 110.8835 110.9766 104.7522 111.6365 111.4481 106.8688 123.1854 116.0155 120.791 109.9946 109.4669 110.0883 108.9065 109.2388 109.1222 109.6123 109.559 112.1646 108.7856 108.7384 107.909 119.0721 120.4485 120.4753 121.3276 118.2662 120.4062 123.4949 116.6544 119.8506 110.9982 110.965 109.2973 106.1773 109.6006 109.7566 120.9824 112.8624 126.1538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 6 6 6 9 9 9 6 6 29 29 14 14 13 13 1 1 1 2 2 2 11 11 11 1 1 1 2 2 2 10 10 10 9 9 9 12 12 12 8 8 12 12 8 8 9 9 2 2 7 7 7 7 16 16 7 7 14 14 5 5 5 9 9 1 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 6 6 6 8 8 8 6 6 6 9 9 16 16 13 13 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 2 10 11 7 17 18 1 10 11 7 13 4 12 9 15 12 25 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 17 18 1 17 18 2 13 2 13 14 16 14 16 5 15 5 15 5 25 5 25 3 4 3 4 26 27 28 26 27 -62.7202 -175.8424 57.3803 48.2717 -76.4039 168.6145 42.4272 156.504 -80.9581 -11.0082 170.0205 0.4023 -179.2074 -0.0489 179.8998 -1.1444 178.946 -68.5545 51.071 171.0195 175.8112 -64.5633 55.3852 57.5651 177.1906 -62.8609 55.5811 174.8816 -65.3096 176.2679 -64.4316 55.3772 -67.0137 52.2868 172.0956 -14.2549 110.046 -130.5319 163.588 -72.111 47.311 -3.4082 175.5155 178.5954 -2.4808 -176.5552 4.1781 1.3352 -177.9315 -179.0896 0.9627 1.9126 -178.035 0.4777 -179.6155 179.7441 -0.3491 -175.2685 5.1459 5.4752 -174.1104 120.0166 -122.166 -0.988 -60.0342 57.7832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1219999999999 AuxInfo=1/0/N:15,10,11,14,8,13,12,7,9,16,6,5,3,4,1,2/E:(2,3)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:29OOOO1N2CC3CC3CCC3C3C3CC3HHHHHHHHHHHHH/rB:;;;;s1s2;;s1s7;s2s7;s6;s6;s7;s5s9;s5s12;s13;s3s4s12;s8;s8;s10;s10;s10;s11;s11;s11;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349529 0.000000 5.712841 6.038713 0.000000 4.186141 5.302114 2.235248 0.000000 4.983207 3.629054 4.064483 4.844048 0.000000 1.422362 1.481295 6.425667 5.183776 4.834521 0.000000 2.420084 2.433903 3.667907 2.955147 2.826881 2.817521 0.000000 1.443567 2.873042 4.331644 2.785181 4.324429 2.438818 1.498669 0.000000 2.703059 1.368151 4.763312 4.348188 2.418172 2.426647 1.401172 2.496293 0.000000 2.338589 2.358288 7.774559 6.474062 5.953491 1.514858 4.157084 3.693266 3.595687 0.000000 2.460389 2.429700 6.674320 5.426732 5.265377 1.516079 3.367555 2.992019 3.107002 2.581726 0.000000 3.746553 3.688587 2.356962 2.427665 2.428352 4.219098 1.409717 2.559370 2.408904 5.559310 4.610843 0.000000 4.121248 2.380602 4.912972 5.127542 1.355942 3.720007 2.457896 3.820115 1.430586 4.720820 4.257859 2.787298 0.000000 4.824601 4.112288 2.708176 3.660351 1.357908 5.017493 2.426499 3.828448 2.747521 6.286964 5.394795 1.407537 2.343621 0.000000 5.003037 2.807149 6.351764 6.599609 2.445705 4.270356 3.821409 5.033019 2.538639 4.919969 4.801268 4.273658 1.486587 3.697571 0.000000 4.365351 4.926188 1.377578 1.212659 3.768387 5.145730 2.494220 2.965347 3.762690 6.490295 5.434170 1.471518 4.258383 2.508082 5.744473 0.000000 2.092347 3.516300 4.452624 2.722311 4.876437 2.857714 2.176896 1.106963 3.181165 4.186662 2.844858 2.987215 4.450681 4.282562 5.667467 3.114557 0.000000 1.998917 3.724640 4.210629 2.450459 4.869795 3.294016 2.185488 1.113341 3.297181 4.302521 4.013837 2.874713 4.521092 4.203283 5.774264 2.884316 1.805761 0.000000 2.947827 3.281111 8.524648 7.063659 6.886704 2.180044 4.963216 4.302744 4.505744 1.095453 2.696520 6.371707 5.660204 7.174617 5.835594 7.202510 4.573084 4.914028 0.000000 2.346580 2.891432 7.809477 6.435375 6.249699 2.164310 4.340218 3.751021 3.948001 1.103187 3.458542 5.696771 5.093545 6.490366 5.380033 6.523759 4.407595 4.082835 1.774165 0.000000 3.208663 2.359420 8.240656 7.178453 5.876925 2.165616 4.584624 4.442592 3.706865 1.100410 3.124377 5.934059 4.557749 6.438647 4.423951 7.033634 5.004255 5.101493 1.782530 1.770136 0.000000 2.684446 3.393072 7.075057 5.552388 6.192728 2.167029 4.000370 3.239189 4.021961 2.961576 1.098159 5.205975 5.260480 6.158318 5.883448 5.787560 2.838931 4.123577 2.736340 3.713233 3.723146 0.000000 3.398534 2.768260 7.541806 6.451039 5.665009 2.170011 4.206872 4.034289 3.643539 2.783258 1.098166 5.416292 4.560236 6.008501 4.781790 6.362668 3.924542 5.064764 2.741539 3.833372 3.005551 1.775149 0.000000 2.846343 2.634765 5.908481 4.852723 4.659320 2.185118 2.923798 2.828675 2.827117 3.519165 1.097330 3.955429 3.849710 4.686004 4.578229 4.756718 2.506623 3.925339 3.771833 4.316904 3.979259 1.771400 1.759393 0.000000 5.838122 5.211274 2.366548 3.963620 2.093403 6.100145 3.433666 4.739161 3.847807 7.381404 6.417960 2.186641 3.318406 1.100808 4.539089 2.751385 5.107374 4.988740 8.263879 7.557374 7.535351 7.141595 7.033537 5.642236 0.000000 4.799390 2.457145 7.011916 6.979340 3.324209 3.802717 4.077657 5.066561 2.696558 4.304379 4.207046 4.800513 2.150576 4.459728 1.101646 6.253993 5.614880 5.918248 5.114444 4.925877 3.701119 5.299388 3.987056 4.137809 5.382598 0.000000 5.290573 3.198648 6.795072 7.046418 2.976961 4.661363 4.301834 5.446779 3.057921 5.063843 5.457107 4.763676 2.139655 4.191541 1.102901 6.204855 6.230135 6.041901 6.050985 5.342543 4.474694 6.509905 5.466119 5.379699 4.989261 1.773069 0.000000 5.996874 3.818595 6.654033 7.191723 2.614635 5.245224 4.586961 5.896542 3.420904 5.947331 5.586889 4.795512 2.157363 3.954023 1.101651 6.234397 6.440494 6.655618 6.813619 6.460979 5.420362 6.675990 5.484674 5.232931 4.601633 1.788424 1.770365 0.000000 6.292163 6.871874 0.996888 2.347456 5.061370 7.122239 4.453864 4.880669 5.644781 8.462579 7.329370 3.242858 5.886520 3.704919 7.336060 1.981118 4.888892 4.615331 9.159782 8.450036 9.007378 7.614127 8.246612 6.572450 3.308438 7.972525 7.769533 7.648903 0.000000 0.8020667 0.4363154 0.3033120 -10.04494 -10.02380 -9.97893 -9.96092 -9.95525 -9.94207 -9.94013 -9.93804 -9.90434 -9.89106 -9.88882 -1.04157 -1.02227 -0.95326 -0.95216 -0.87847 -0.77830 -0.74582 -0.70301 -0.67477 -0.65384 -0.64262 -0.59831 -0.59331 -0.55346 -0.52331 -0.50168 -0.47427 -0.46061 -0.45043 -0.43667 -0.42203 -0.41904 -0.41325 -0.39720 -0.39532 -0.38631 -0.37359 -0.35960 -0.35240 -0.34897 -0.34491 -0.34136 -0.33631 -0.33511 -0.32059 -0.31037 -0.28469 -0.27681 -0.25875 -0.24467 -0.23511 -0.21204 -0.20228 -0.09419 -0.05503 0.00119 0.03414 0.05733 0.06192 0.08437 0.09197 0.09792 0.10992 0.11519 0.11610 0.12675 0.14262 0.14656 0.15067 0.15785 0.16031 0.16641 0.17083 0.17446 0.18127 0.19138 0.19860 0.20271 0.20686 0.21755 0.22389 0.24065 0.24513 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13232 0.85936 0.94311 0.89949 0.98923 1.22693 1.23111 0.17890 0.38104 0.39770 1.13230 0.85930 0.94316 0.91123 1.04470 1.11040 1.29442 0.23515 0.28026 0.45729 1.13229 0.85945 0.94810 0.88161 1.00046 1.19964 1.26865 0.21594 0.41333 0.51703 1.13243 0.85923 0.96966 0.84781 1.30962 1.07805 1.02744 0.44410 0.19206 0.37217 1.15974 0.83032 0.88722 0.75137 0.95300 1.14988 0.83051 -0.09388 0.24314 0.28193 1.17461 0.81382 0.77546 0.38207 0.86357 0.67572 0.90813 -0.02409 0.01118 0.04901 1.17427 0.81383 0.75256 0.35822 0.92710 0.91641 0.78548 -0.05649 -0.07218 0.21180 1.17432 0.81405 0.74296 0.64820 0.72507 0.92513 0.97306 0.06262 0.10269 0.23973 1.17432 0.81376 0.76507 0.33850 0.78865 0.96058 0.83147 0.02017 -0.03037 0.19993 1.17417 0.81425 0.72660 0.70938 0.87846 0.94559 0.92032 0.15382 0.23195 0.21900 1.17417 0.81428 0.72707 0.68300 0.93967 0.93911 0.86854 0.23453 0.23038 0.12934 1.17424 0.81385 0.74706 0.47304 0.90658 0.91568 0.82784 -0.11524 -0.10176 0.23851 1.17440 0.81392 0.76895 0.36647 0.88644 0.91959 0.75480 -0.01759 0.07824 0.21615 1.17438 0.81399 0.76146 0.56165 0.95624 0.88546 0.75054 0.18715 0.17489 0.20484 1.17415 0.81429 0.72543 0.70767 0.92448 0.89901 0.92997 0.18768 0.17647 0.22758 1.17453 0.81373 0.80588 0.21241 0.83830 0.90487 0.74363 0.10087 0.13205 0.16917 0.51122 0.25411 0.50288 0.22871 0.51325 0.26256 0.50528 0.23591 0.50683 0.25201 0.50829 0.25069 0.50894 0.24261 0.51269 0.24667 0.50905 0.20599 0.50691 0.24797 0.50528 0.24976 0.50601 0.24443 0.46884 0.14546 1.3356 0.9914 -1.2996 2.1108 -79.7174 -101.5246 -92.4660 -5.0275 -3.0609 -3.0145 11.5186 -10.2886 -1.2300 -5.0275 -3.0609 -3.0145 -67.1070 -12.3879 -0.8934 11.3581 29.5748 -5.6341 -6.2987 2.3925 -3.8578 -4.4246 -2327.6349 -1641.1049 -271.6268 -116.5959 -2.7043 -31.8421 -29.7099 -0.4510 -14.9849 -729.2622 -507.6071 -298.6931 -14.8813 -8.1326 -4.9099 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 0 210.1219999999999 AuxInfo=1/0/N:15,10,11,14,8,13,12,7,9,16,6,5,3,4,1,2/E:(2,3)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:29OOOO1N2CC3CC3CCC3C3C3CC3HHHHHHHHHHHHH/rB:;;;;s1s2;;s1s7;s2s7;s6;s6;s7;s5s9;s5s12;s13;s3s4s12;s8;s8;s10;s10;s10;s11;s11;s11;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.415464 0.000000 5.821976 6.138156 0.000000 4.240838 5.350025 2.317635 0.000000 5.054737 3.668742 4.107822 4.883882 0.000000 1.453061 1.514848 6.522161 5.197856 4.895017 0.000000 2.468490 2.478474 3.732300 2.958764 2.866960 2.843578 0.000000 1.478279 2.930144 4.418684 2.798114 4.383436 2.458655 1.518967 0.000000 2.760521 1.399329 4.825183 4.366185 2.437397 2.465053 1.418419 2.533889 0.000000 2.386986 2.412931 7.916315 6.549854 6.048889 1.521959 4.230330 3.752859 3.672576 0.000000 2.499940 2.469171 6.737224 5.345114 5.332244 1.539119 3.361393 2.976233 3.141089 2.573081 0.000000 3.814041 3.740155 2.403511 2.446237 2.449217 4.265331 1.429432 2.603451 2.425512 5.652487 4.623315 0.000000 4.171443 2.399731 4.958348 5.146111 1.365639 3.762499 2.476649 3.856848 1.430077 4.797555 4.316053 2.795766 0.000000 4.891804 4.152905 2.749624 3.697590 1.361585 5.067371 2.454948 3.879417 2.758457 6.378582 5.429966 1.418699 2.343489 0.000000 5.051284 2.806805 6.415512 6.636314 2.466539 4.310629 3.854492 5.078856 2.548770 4.981679 4.878336 4.302337 1.506668 3.716674 0.000000 4.460248 5.000749 1.402350 1.259514 3.788940 5.211495 2.526982 3.030887 3.797149 6.609327 5.442174 1.481765 4.276406 2.518064 5.782682 0.000000 2.141240 3.564286 4.546342 2.676674 4.940360 2.875434 2.185233 1.107762 3.213689 4.219919 2.812531 3.024712 4.490316 4.335442 5.717527 3.163912 0.000000 2.055144 3.802448 4.222347 2.448286 4.887829 3.344092 2.177012 1.100058 3.325226 4.429407 4.006449 2.864834 4.534907 4.203531 5.810054 2.896596 1.773272 0.000000 2.705815 3.392255 8.463376 6.854365 6.982941 2.163370 4.889543 4.105610 4.558832 1.102750 2.811765 6.314643 5.779189 7.186092 6.046489 7.101685 4.386547 4.696452 0.000000 2.553023 2.672232 7.960804 6.686190 6.077548 2.155625 4.370870 3.946198 3.814687 1.101397 3.510755 5.738554 4.858651 6.422736 5.015930 6.700262 4.636782 4.414004 1.793385 0.000000 3.350648 2.602236 8.552501 7.350730 6.222383 2.164125 4.820652 4.590926 3.992016 1.102167 2.854054 6.205865 4.891111 6.749838 4.763164 7.294942 5.005502 5.370689 1.797721 1.795319 0.000000 2.732407 3.434033 7.217535 5.541277 6.303024 2.174407 4.048906 3.273909 4.087264 2.884478 1.103896 5.285375 5.344667 6.254208 5.965580 5.874115 2.881029 4.163016 2.684390 3.849192 3.311729 0.000000 3.433348 2.738546 7.550972 6.336096 5.655380 2.172732 4.152700 4.003570 3.610598 2.770396 1.102567 5.370585 4.546392 5.971959 4.788913 6.320721 3.882455 5.051544 3.067748 3.793734 2.607238 1.793915 0.000000 2.843848 2.703537 5.917989 4.664610 4.752530 2.206192 2.875374 2.740126 2.870844 3.528155 1.103251 3.926218 3.945938 4.714906 4.721276 4.688712 2.380318 3.816475 3.853186 4.346105 3.818212 1.793942 1.783514 0.000000 5.892693 5.244040 2.379340 3.990553 2.093542 6.139562 3.447861 4.775420 3.850881 7.464546 6.439343 2.179459 3.317168 1.092737 4.559810 2.734012 5.146029 4.968710 8.255737 7.491350 7.841717 7.227825 6.984098 5.654078 0.000000 5.161089 2.782724 7.001367 7.034446 3.202566 4.159737 4.214782 5.300195 2.866213 4.772400 4.457890 4.818916 2.165062 4.367423 1.105986 6.277015 5.785853 6.172543 5.788486 5.014938 4.368687 5.556215 4.146773 4.351940 5.236091 0.000000 4.952246 2.765686 6.978497 7.044919 3.214418 4.237467 4.186234 5.234256 2.850573 4.610643 5.086031 4.808158 2.164422 4.375094 1.105692 6.270459 6.006994 5.879925 5.711039 4.448783 4.375778 6.124215 5.003539 5.144482 5.254676 1.768381 0.000000 6.066508 3.889712 6.629182 7.198756 2.522399 5.391493 4.615200 5.960102 3.448090 6.076919 5.898679 4.773890 2.139142 3.882271 1.100150 6.214683 6.584324 6.631062 7.145358 6.072208 5.832105 6.992662 5.785627 5.642981 4.513715 1.802742 1.804230 0.000000 6.348815 6.932966 0.994785 2.371339 5.099503 7.165926 4.472569 4.909886 5.672245 8.555668 7.323932 3.254864 5.912691 3.739459 7.384438 1.960696 4.913328 4.576734 9.012164 8.609396 9.255379 7.686332 8.195010 6.500931 3.339166 7.944897 7.929448 7.620858 0.000000 0.7871171 0.4269125 0.2965667 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= 184 184 184 184 184 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38601 LenC2= 6934 LenP2D= 23324. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.02D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -781.329272303738 -781.355479440740 -0.026207137002 -781.543624951715 -0.188145510975 -780.777413748032 0.766211203683 -781.560630600415 -0.783216852383 -781.642876030786 -0.082245430371 -781.643781920642 -0.000905889857 -781.643908531843 -0.000126611201 -781.643945168971 -0.000036637128 -781.643948382066 -0.000003213094 -781.643873846579 0.000074535487 -781.643873900062 -0.000000053483 -781.643874166659 -0.000000266597 -781.643874320739 -0.000000154080 -781.643874339562 -0.000000018823 -781.643874340351 -0.000000000788 -781.643874340542 -0.000000000191 -781.643874340528 0.000000000014 -781.643874340533 -0.000000000005 -781.643874341 19 7.788250533201e+02 -4.120040452215e+03 1.413295434001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.25454370e-01 3.90039809e-01 -5.11306165e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009261069 0.014992026 0.014698647 0.013945938 -0.015503839 0.000232835 -0.026090287 -0.016300876 -0.001741644 0.022219949 0.068257952 0.004393967 -0.006029261 -0.007435661 -0.000893903 0.008161838 -0.002235007 0.007666000 -0.002028938 0.006302211 -0.001660208 -0.006078708 0.014664654 0.005720150 -0.009067826 -0.013925131 -0.000830851 0.013603445 0.000837155 0.005128887 0.002042403 0.001744322 -0.012053100 -0.002756097 -0.000209246 0.000063166 -0.004280878 0.009089617 -0.000978333 -0.008400329 -0.007751673 -0.000682255 0.009858735 -0.010088193 -0.003199918 -0.015002761 -0.047222662 -0.003638973 -0.005349643 0.001166646 -0.000207768 -0.002453297 -0.003517996 -0.010137815 0.002754066 0.003520615 -0.003205087 -0.003613101 0.000013265 -0.001595672 -0.000147446 -0.001434148 -0.003671347 0.001771951 0.004019635 0.001514349 0.003121285 -0.002442437 0.000759445 -0.005131543 -0.001115999 -0.000554328 0.005257782 0.002485633 0.000355072 0.000934515 0.001148990 0.001036280 0.001180956 -0.000330979 0.003131132 -0.003905034 0.001588113 0.000222454 0.006221216 -0.000316988 0.000128822 0.068257952 0.011537218 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -781.657303422233 -781.657324583936 -0.000021161703 -781.657324360494 0.000000223443 -781.657324719148 -0.000000358655 -781.657324743559 -0.000000024411 -781.657324760208 -0.000000016649 -781.657324760581 -0.000000000372 -781.657324760629 -0.000000000049 -781.657324760653 -0.000000000023 -781.657324761 9 7.780680436975e+02 -4.093525962927e+03 1.400508642439e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13241 0.85930 0.94723 0.92018 0.97950 1.22039 1.21088 0.19502 0.38577 0.39111 1.13238 0.85925 0.94667 0.92802 1.02507 1.09447 1.29643 0.23980 0.28334 0.46458 1.13236 0.85938 0.95304 0.89315 0.99696 1.17891 1.27023 0.22837 0.40068 0.51655 1.13253 0.85916 0.97330 0.86897 1.29691 1.05376 1.02485 0.45242 0.21287 0.38717 1.15979 0.83027 0.89079 0.75937 0.94653 1.14272 0.82870 -0.07482 0.24145 0.28485 1.17469 0.81382 0.77079 0.42388 0.85472 0.66485 0.89067 -0.00702 0.04735 0.06484 1.17433 0.81385 0.75182 0.38687 0.91384 0.90803 0.77574 -0.06046 -0.07353 0.21773 1.17436 0.81404 0.74251 0.65807 0.72473 0.91578 0.96561 0.06603 0.10884 0.22800 1.17437 0.81378 0.76339 0.37152 0.77599 0.95360 0.82633 0.00606 -0.03892 0.20259 1.17419 0.81425 0.72715 0.69956 0.86840 0.93725 0.92746 0.14401 0.20489 0.21501 1.17420 0.81430 0.72651 0.68491 0.93610 0.93329 0.85873 0.22448 0.22039 0.12839 1.17429 0.81388 0.74604 0.49172 0.89537 0.90948 0.82474 -0.12938 -0.10845 0.24149 1.17443 0.81393 0.76798 0.37631 0.88153 0.91591 0.75016 -0.00563 0.06815 0.21625 1.17439 0.81399 0.76277 0.56034 0.95786 0.88150 0.74857 0.18717 0.17459 0.20783 1.17418 0.81429 0.72605 0.71283 0.92119 0.89154 0.92645 0.18390 0.18638 0.21477 1.17463 0.81375 0.80356 0.26958 0.82331 0.88967 0.72772 0.09895 0.12192 0.18115 0.50934 0.25136 0.50741 0.22102 0.50741 0.26973 0.50641 0.24192 0.50735 0.27136 0.50650 0.25845 0.50741 0.25278 0.51065 0.24948 0.51247 0.20083 0.50476 0.25941 0.50458 0.25307 0.50675 0.24326 0.47159 0.14167 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.241790 -0.270006 -0.429634 -0.261949 -0.009651 0.301399 0.191784 -0.397986 0.151287 -0.712164 -0.701307 0.140811 0.040990 -0.469017 -0.751578 0.095768 0.239302 0.271568 0.222861 0.251674 0.221289 0.235054 0.239811 0.239876 0.286701 0.235825 0.242345 0.249992 0.386746 0.00000 5.36762986e-01 4.05930829e-01 -5.37612809e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3643 1.0318 -1.3665 2.1893 -79.4240 -101.7978 -93.5146 -4.7184 -3.0964 -2.4048 12.1548 -10.2190 -1.9358 -4.7184 -3.0964 -2.4048 -60.6348 -7.9109 -1.0665 11.8512 31.8805 -8.0251 -6.4729 1.7091 -2.5997 -5.2492 -2398.5432 -1675.8593 -271.7008 -124.2516 -14.2843 -25.3994 -15.5724 -22.1833 -4.8295 -738.4977 -520.6778 -312.4796 -7.7833 -23.2262 -12.8366 0 -781.6573248 6.109E-9 3.1E-5 9.0368106,-7.5975799,-1.4392307,-3.5080351,-2.3020856,-1.787883 C01 [X(C11H13N1O4)] 0.536763 0.4059308 -0.5376128 @ 0.000011071 -0.000016767 -0.000000773 -0.000102894 -0.000048007 -0.000016964 -0.000017182 -0.000006396 0.000006267 0.000016034 -0.000048871 -0.000004172 0.000046992 -0.000003642 0.000010722 0.000007825 0.000044495 0.000041511 -0.000045716 0.000003557 -0.000008555 -0.000003750 0.000023024 0.000010697 0.000134557 0.000041994 0.000007325 0.000016147 -0.000033871 0.000027676 0.000008758 -0.000012479 -0.000044106 0.000028717 -0.000039223 0.000018445 -0.000100237 -0.000038242 -0.000011445 -0.000019969 0.000029797 -0.000023580 -0.000027671 -0.000025105 -0.000017465 0.000009958 0.000113587 -0.000010819 0.000008365 -0.000007848 -0.000008760 -0.000000346 0.000003993 -0.000007604 -0.000004559 -0.000002804 -0.000006560 -0.000001965 -0.000004611 -0.000003543 -0.000002294 -0.000006075 -0.000002565 0.000003163 -0.000004840 0.000007483 0.000006774 0.000000359 0.000004542 0.000003709 -0.000012606 0.000006780 0.000000275 0.000009711 0.000004090 0.000019815 0.000013952 0.000015947 0.000015770 0.000005000 0.000003003 -0.000017453 0.000012715 0.000009349 0.000006105 0.000009204 -0.000006926 210.1219999999999 AuxInfo=1/0/N:15,10,11,14,8,13,12,7,9,16,6,5,3,4,1,2/E:(2,3)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:29OOOO1N2CC3CC3CCC3C3C3CC3HHHHHHHHHHHHH/rB:;;;;s1s2;;s1s7;s2s7;s6;s6;s7;s5s9;s5s12;s13;s3s4s12;s8;s8;s10;s10;s10;s11;s11;s11;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000266278 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1219999999999 0 1 AuxInfo=1/0/N:15,10,11,14,8,13,12,7,9,16,6,5,3,4,1,2/E:(2,3)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:29OOOO1N2CC3CC3CCC3C3C3CC3HHHHHHHHHHHHH/rB:;;;;s1s2;;s1s7;s2s7;s6;s6;s7;s5s9;s5s12;s13;s3s4s12;s8;s8;s10;s10;s10;s11;s11;s11;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13863.inp" -scrdir="/scratch/" chk=000266278-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 000266278 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000038 0.008160 0.002936 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.497285e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1133.2919938702 186 436 186 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:15,10,11,14,8,13,12,7,9,16,6,5,3,4,1,2/E:(2,3)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:29OOOO1N2CC3CC3CCC3C3C3CC3HHHHHHHHHHHHH/rB:;;;;s1s2;;s1s7;s2s7;s6;s6;s7;s5s9;s5s12;s13;s3s4s12;s8;s8;s10;s10;s10;s11;s11;s11;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.415464 0.000000 5.821976 6.138156 0.000000 4.240837 5.350024 2.317635 0.000000 5.054736 3.668742 4.107822 4.883882 0.000000 1.453061 1.514847 6.522162 5.197856 4.895017 0.000000 2.468489 2.478474 3.732300 2.958764 2.866960 2.843578 0.000000 1.478278 2.930144 4.418685 2.798115 4.383436 2.458655 1.518967 0.000000 2.760521 1.399329 4.825183 4.366185 2.437397 2.465054 1.418419 2.533889 0.000000 2.386986 2.412931 7.916315 6.549853 6.048888 1.521959 4.230330 3.752858 3.672576 0.000000 2.499940 2.469171 6.737224 5.345115 5.332244 1.539120 3.361393 2.976233 3.141089 2.573081 0.000000 3.814041 3.740155 2.403511 2.446236 2.449216 4.265331 1.429433 2.603451 2.425513 5.652486 4.623315 0.000000 4.171443 2.399732 4.958348 5.146111 1.365638 3.762499 2.476649 3.856848 1.430077 4.797555 4.316053 2.795767 0.000000 4.891803 4.152905 2.749624 3.697589 1.361586 5.067371 2.454948 3.879417 2.758458 6.378581 5.429966 1.418699 2.343489 0.000000 5.051284 2.806805 6.415512 6.636313 2.466538 4.310629 3.854492 5.078856 2.548769 4.981679 4.878336 4.302337 1.506668 3.716674 0.000000 4.460248 5.000749 1.402349 1.259514 3.788940 5.211495 2.526983 3.030887 3.797150 6.609327 5.442174 1.481765 4.276406 2.518063 5.782682 0.000000 2.141240 3.564286 4.546342 2.676674 4.940360 2.875434 2.185233 1.107762 3.213689 4.219919 2.812531 3.024711 4.490316 4.335442 5.717527 3.163912 0.000000 2.055144 3.802448 4.222348 2.448286 4.887829 3.344092 2.177012 1.100058 3.325226 4.429406 4.006449 2.864834 4.534907 4.203531 5.810054 2.896597 1.773272 0.000000 2.705815 3.392255 8.463377 6.854365 6.982941 2.163371 4.889543 4.105611 4.558833 1.102750 2.811765 6.314643 5.779189 7.186093 6.046490 7.101686 4.386547 4.696452 0.000000 2.553023 2.672231 7.960803 6.686190 6.077547 2.155625 4.370870 3.946197 3.814687 1.101398 3.510756 5.738554 4.858651 6.422736 5.015930 6.700262 4.636782 4.414004 1.793386 0.000000 3.350648 2.602236 8.552501 7.350730 6.222384 2.164125 4.820652 4.590926 3.992016 1.102167 2.854054 6.205865 4.891111 6.749838 4.763165 7.294943 5.005503 5.370689 1.797721 1.795319 0.000000 2.732407 3.434032 7.217536 5.541278 6.303024 2.174408 4.048907 3.273910 4.087264 2.884478 1.103896 5.285375 5.344668 6.254208 5.965581 5.874115 2.881030 4.163016 2.684390 3.849192 3.311729 0.000000 3.433347 2.738545 7.550972 6.336096 5.655380 2.172732 4.152700 4.003570 3.610598 2.770396 1.102566 5.370585 4.546392 5.971959 4.788913 6.320721 3.882455 5.051544 3.067749 3.793735 2.607238 1.793915 0.000000 2.843848 2.703537 5.917989 4.664610 4.752529 2.206193 2.875374 2.740126 2.870844 3.528155 1.103252 3.926218 3.945938 4.714906 4.721276 4.688712 2.380318 3.816475 3.853187 4.346106 3.818213 1.793943 1.783515 0.000000 5.892693 5.244040 2.379340 3.990552 2.093542 6.139562 3.447861 4.775419 3.850881 7.464546 6.439343 2.179459 3.317169 1.092737 4.559809 2.734012 5.146029 4.968710 8.255737 7.491350 7.841717 7.227824 6.984097 5.654077 0.000000 5.161089 2.782724 7.001368 7.034446 3.202566 4.159737 4.214782 5.300194 2.866213 4.772399 4.457890 4.818916 2.165062 4.367423 1.105986 6.277015 5.785853 6.172543 5.788486 5.014937 4.368687 5.556215 4.146773 4.351941 5.236092 0.000000 4.952246 2.765687 6.978497 7.044919 3.214418 4.237468 4.186234 5.234256 2.850573 4.610643 5.086032 4.808159 2.164422 4.375094 1.105692 6.270459 6.006995 5.879925 5.711040 4.448783 4.375779 6.124216 5.003539 5.144483 5.254676 1.768382 0.000000 6.066507 3.889712 6.629182 7.198755 2.522399 5.391493 4.615200 5.960102 3.448089 6.076918 5.898678 4.773890 2.139142 3.882271 1.100149 6.214682 6.584324 6.631062 7.145358 6.072207 5.832105 6.992661 5.785627 5.642981 4.513715 1.802741 1.804230 0.000000 6.348815 6.932966 0.994785 2.371338 5.099503 7.165926 4.472569 4.909886 5.672245 8.555667 7.323932 3.254863 5.912691 3.739459 7.384438 1.960696 4.913327 4.576733 9.012164 8.609395 9.255379 7.686332 8.195009 6.500930 3.339166 7.944897 7.929448 7.620857 0.000000 C11H13NO4 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 0 210.1219999999999 AuxInfo=1/0/N:15,10,11,14,8,13,12,7,9,16,6,5,3,4,1,2/E:(2,3)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:29OOOO1N2CC3CC3CCC3C3C3CC3HHHHHHHHHHHHH/rB:;;;;s1s2;;s1s7;s2s7;s6;s6;s7;s5s9;s5s12;s13;s3s4s12;s8;s8;s10;s10;s10;s11;s11;s11;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7871172 0.4269125 0.2965667 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= 7503 NPrTT= 38601 LenC2= 6934 LenP2D= 23324. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.02D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -781.345994771423 -781.332512857439 0.013481913984 -781.527254939234 -0.194742081795 -780.865692101972 0.661562837263 -781.597879642563 -0.732187540591 -781.654788514405 -0.056908871843 -781.657035677229 -0.002247162824 -781.657199107330 -0.000163430101 -781.657236272106 -0.000037164775 -781.657242203039 -0.000005930934 -781.657300553105 -0.000058350066 -781.657300280955 0.000000272151 -781.657300833681 -0.000000552727 -781.657300897327 -0.000000063646 -781.657300934946 -0.000000037618 -781.657300935826 -0.000000000880 -781.657300935918 -0.000000000092 -781.657300935939 -0.000000000022 -781.657300935940 -0.000000000001 -781.657300936 19 7.780680937962e+02 -4.093526014815e+03 1.400508626213e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510282. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.33D-15 1.11D-09 XBig12= 3.72D+02 1.20D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.33D-15 1.11D-09 XBig12= 1.90D+02 2.80D+00. 87 vectors produced by pass 2 Test12= 8.33D-15 1.11D-09 XBig12= 1.01D+00 1.13D-01. 87 vectors produced by pass 3 Test12= 8.33D-15 1.11D-09 XBig12= 5.23D-04 2.20D-03. 60 vectors produced by pass 4 Test12= 8.33D-15 1.11D-09 XBig12= 8.84D-08 2.87D-05. 10 vectors produced by pass 5 Test12= 8.33D-15 1.11D-09 XBig12= 4.39D-12 2.25D-07. 2 vectors produced by pass 6 Test12= 8.33D-15 1.11D-09 XBig12= 1.34D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 420 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.889 7.577 158.336 -0.381 0.223 81.461 324.775 17.050 334.048 -4.591 5.007 129.467 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1702S Sun Mar 4 04:43:46 2018 -18.81899 -18.80274 -18.78542 -18.77588 -14.00681 -10.05050 -10.02610 -9.98256 -9.96372 -9.95908 -9.95000 -9.94484 -9.94383 -9.90717 -9.89782 -9.89173 -1.02589 -1.00199 -0.94419 -0.93960 -0.87692 -0.77220 -0.74115 -0.70242 -0.67285 -0.64993 -0.63969 -0.59606 -0.58873 -0.54913 -0.51558 -0.49976 -0.47254 -0.45779 -0.44417 -0.43242 -0.41948 -0.41656 -0.41072 -0.39509 -0.39302 -0.38270 -0.37305 -0.35949 -0.35367 -0.34905 -0.34767 -0.34039 -0.34016 -0.33709 -0.32153 -0.30923 -0.28631 -0.28054 -0.25879 -0.24654 -0.23710 -0.21389 -0.20766 -0.10153 -0.05987 -0.00902 0.03051 0.04325 0.05032 0.07685 0.08496 0.09620 0.10632 0.10865 0.11048 0.12130 0.13304 0.14476 0.14932 0.15551 0.15797 0.15956 0.16843 0.17799 0.17955 0.18451 0.19114 0.19520 0.19884 0.21109 0.21228 0.23516 0.23800 0.25233 0.25542 0.26522 0.26626 0.27743 0.28750 0.29861 0.30818 0.31281 0.31398 0.32394 0.32566 0.34058 0.35070 0.36262 0.37019 0.37416 0.37636 0.38814 0.39248 0.40493 0.41611 0.42168 0.42564 0.43934 0.45415 0.47027 0.48522 0.49998 0.51165 0.52930 0.55209 0.57217 0.57990 0.59244 0.62896 0.64485 0.66538 0.67289 0.70101 0.71377 0.73573 0.77841 0.78416 0.79686 0.81809 0.83198 0.84162 0.85598 0.89277 0.90135 0.91839 0.92877 0.96026 0.97701 0.98483 1.00674 1.02991 1.04755 1.06168 1.08238 1.08342 1.09696 1.11300 1.11787 1.12615 1.13931 1.15261 1.15966 1.18910 1.21029 1.24312 1.27937 1.30702 1.33488 1.38648 1.44976 1.60201 1.68980 1.74613 1.84220 22.29584 22.45880 22.49923 22.56013 22.58370 22.60399 22.62089 22.63044 22.64755 22.66967 22.75241 31.52955 41.45557 41.52730 41.54390 41.58305 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.241850 -0.270071 -0.429629 -0.261946 -0.009634 0.301716 0.191775 -0.398004 0.151301 -0.712188 -0.701431 0.140829 0.040963 -0.469081 -0.751595 0.095745 0.239302 0.271576 0.222867 0.251683 0.221303 0.235053 0.239814 0.239859 0.286716 0.235833 0.242354 0.249997 0.386746 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 O O O O N C C C C C C C C C C C -0.241850 -0.270071 -0.042884 -0.261946 -0.009634 0.301716 0.191775 0.112873 0.151301 -0.016336 0.013295 0.140829 0.040963 -0.182365 -0.023411 0.095745 0.00000 5.15541217e-01 -4.14565355e-01 5.51660948e-01 1.83889031e+02 7.57748855e+00 1.58335875e+02 -3.81309663e-01 2.22919519e-01 8.14606399e+01 -13.8654 -7.5177 -1.6503 -0.0006 -0.0003 0.0005 45.6314 74.1173 82.3600 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.5214 74.0830 82.3544 95.7431 106.4611 161.9804 166.8330 198.9453 217.4737 235.6387 274.7676 283.5840 296.7629 312.5920 341.4219 374.0241 395.5721 445.3141 478.7341 502.4132 518.2900 529.2383 537.1692 571.3750 602.8108 631.7752 655.8541 718.1491 724.0400 739.7902 758.9134 771.3757 903.3239 923.5633 926.2539 930.1917 941.7389 979.7284 995.3266 1001.2914 1035.5737 1041.4261 1080.6887 1126.7508 1192.1657 1197.9550 1206.3537 1222.4902 1261.3634 1276.2174 1323.4297 1333.3154 1336.1956 1376.8684 1384.9021 1392.0243 1396.4164 1433.7052 1441.3617 1451.8229 1453.0559 1459.3315 1465.9631 1469.8316 1481.5761 1541.2532 1560.7082 1624.5171 2988.0735 2990.0291 3000.4115 3013.2196 3062.8459 3098.7823 3101.8471 3106.0614 3117.5051 3125.2273 3126.6837 3173.2958 3529.0164 5.8115 4.9136 2.9721 3.1316 1.2436 3.8173 1.1434 1.6005 2.5587 2.3788 2.9231 2.7793 3.2788 4.1638 5.6450 4.2792 2.9122 4.6404 4.3728 3.4004 3.4149 3.8831 5.1290 5.3365 1.4262 4.8758 5.0838 5.7625 7.0794 4.4042 4.3154 5.2832 3.5300 2.9694 1.5540 1.4727 2.7851 2.0686 3.4369 1.5161 2.5553 1.5793 2.6742 1.9461 2.7500 2.3925 1.2169 3.0122 2.9964 3.4023 2.1385 2.5588 2.4130 1.7967 2.3072 1.2642 1.2596 1.4965 1.2690 1.0552 1.0473 1.0711 1.5080 1.0792 1.0647 6.6162 7.7242 8.2809 1.0378 1.0680 1.0365 1.0356 1.0958 1.0986 1.0950 1.0999 1.1001 1.1006 1.0997 1.0923 1.0642 0.0071 0.0159 0.0119 0.0169 0.0083 0.0590 0.0188 0.0373 0.0713 0.0778 0.1300 0.1317 0.1701 0.2397 0.3877 0.3527 0.2685 0.5422 0.5905 0.5057 0.5405 0.6408 0.8720 1.0265 0.3054 1.1466 1.2884 1.7510 2.1866 1.4201 1.4644 1.8522 1.6971 1.4923 0.7855 0.7508 1.4553 1.1699 2.0061 0.8956 1.6145 1.0092 1.8401 1.4557 2.3028 2.0229 1.0434 2.6523 2.8089 3.2649 2.2068 2.6801 2.5384 2.0068 2.6072 1.4433 1.4472 1.8124 1.5532 1.3104 1.3028 1.3440 1.9094 1.3736 1.3770 9.2600 11.0854 12.8759 5.4596 5.6257 5.4979 5.5402 6.0564 6.2157 6.2073 6.2522 6.2995 6.3338 6.3341 6.4805 7.8088 1.1195 0.8491 0.8553 1.3357 0.2093 1.6629 0.4829 0.8070 0.4048 0.2064 3.1537 9.8329 0.0508 1.9856 4.1494 1.7246 1.6991 5.2800 0.3725 0.7319 23.8009 44.9360 12.0848 23.4379 101.4202 16.3836 46.9108 15.8085 19.1100 2.1751 8.3780 49.7277 40.9152 26.2149 7.5994 1.6431 90.2887 77.2665 17.1631 10.2733 92.6002 5.6471 95.5318 192.3777 17.9530 98.4244 41.9911 83.4232 0.5644 56.6144 85.6085 23.7759 10.2745 125.1654 102.9602 18.0192 28.7850 40.2435 7.1609 8.9105 13.2090 7.7536 28.6882 3.6208 9.6923 24.2068 34.6062 296.1210 8.6680 16.6113 11.4426 10.2746 12.8310 23.4505 3.0116 5.2621 20.0085 15.4526 10.5219 1.1626 56.1492 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.04 -0.01 -0.01 0.01 0.00 -0.07 0.01 0.00 0.38 0.02 -0.02 -0.28 0.01 0.00 0.01 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