Gaussian 09 GINC-BORG1-12 MANUEL [Os(en)2Cl(H)]+ LANL2TZ(f) AS64L-G09RevD.01 20-May-2014 Gaussian 09 24-Apr-2013 AS64L-G09RevD.01 75 75 C1[X(C4H17ClN4Os)] C1[X(C4H17ClN4Os)] RM06 Gen FOpt #popt freq gen integral=grid=ultrafine m06 pseudo=read scfcyc=40 329.75260000000003 0 1 AuxInfo=1/1/N:1,2,9,3;6,7,5,8;27;4;26/E:2*(1,2)(3,4);;;/rA:27CCN4OsN4CCN4N4HHHHHHHHHHHHHHHHHCl/rB:s1;s2;s3;s4;s5;s6;s4s7;s1s4;s2;s2;s1;s1;s7;s7;s6;s6;s9;s9;s3;s3;s8;s8;s5;s5;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /QFsoft/applic/GAUSSIAN/g09d.01_pgi11.9-ISTANBUL/g09/l1.exe "/scratch/Osen2ClH-diff.com.manuel/Gau-19977.inp" -scrdir="/scratch/Osen2ClH-diff.com.manuel/" nprocshared=8 mem=16GB #p opt freq gen integral=grid=ultrafine m06 pseudo=read scfcyc=40 1/14=-1,18=20,19=15,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,71=1,74=-54,75=-5/1,2,3 4//1 5/5=2,7=40,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/14=-1,18=20,19=15,26=4/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-54,75=-5,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=40,38=5/2 7//1,2,3,16 1/14=-1,18=20,19=15,26=4/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 [Os(en)2Cl(H)]+ LANL2TZ(f) 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 12 12 14 190 14 12 12 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 35 12.0000000 12.0000000 14.0030740 189.9586000 14.0030740 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 34.9688527 0 0 2 0 2 0 0 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 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 /QFsoft/applic/GAUSSIAN/g09d.01_pgi11.9-ISTANBUL/g09/l101.exe) Berny optimization. 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 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 2 9 12 13 3 10 11 4 20 21 5 8 9 26 27 6 24 25 7 16 17 8 14 15 22 23 18 19 1.5072 1.4891 1.0952 1.0962 1.4844 1.0963 1.0968 2.1647 1.0244 1.0177 2.1736 2.1647 2.1736 1.6141 2.4549 1.4891 1.0205 1.0183 1.5072 1.0952 1.0962 1.4844 1.0968 1.0963 1.0177 1.0245 1.0205 1.0183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 9 9 12 1 1 1 3 3 10 2 2 2 4 4 20 3 3 3 3 5 5 5 8 8 8 9 9 4 4 4 6 6 24 5 5 5 7 7 16 6 6 6 8 8 14 4 4 4 7 7 22 1 1 1 4 4 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 12 13 12 13 13 3 10 11 10 11 11 4 20 21 20 21 21 5 9 26 27 8 26 27 9 26 27 26 27 6 24 25 24 25 25 7 16 17 16 17 17 8 14 15 14 15 15 7 22 23 22 23 23 4 18 19 18 19 19 108.3686 111.4531 110.1403 111.3991 107.148 108.2439 107.449 110.9857 111.0028 111.5793 107.524 108.2638 110.4437 109.1116 109.5349 105.6335 114.9195 106.9479 100.6784 78.5021 100.0545 84.9296 78.5019 100.8815 85.4385 100.676 90.0 84.9288 88.1838 85.4386 110.8954 108.827 112.3365 108.1913 109.7793 106.633 108.3685 111.3994 107.148 111.4529 110.1403 108.2438 107.4489 111.0026 110.9859 107.524 111.5794 108.2638 110.4445 114.9245 105.627 109.5346 109.1113 106.9486 110.8964 108.1907 109.7796 108.8263 112.3362 106.6332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A61 A62 A63 A64 A65 A66 3 5 26 3 5 26 4 4 4 4 4 4 8 9 27 8 9 27 5 3 3 5 3 3 -1 -1 -1 -2 -2 -2 179.1803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.1804 184.9841 190.3013 170.7407 187.5881 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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 9 9 9 12 12 12 13 13 13 2 2 2 12 12 12 13 13 13 1 1 1 10 10 10 11 11 11 2 2 2 2 20 20 20 20 21 21 21 21 2 2 2 20 20 20 21 21 21 3 3 3 8 8 8 26 26 26 27 27 27 6 6 6 24 24 24 25 25 25 5 5 5 9 9 9 26 26 26 27 27 27 3 3 3 8 8 8 26 26 26 27 27 27 4 4 4 24 24 24 25 25 25 5 5 5 16 16 16 17 17 17 6 6 6 14 14 14 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 10 11 3 10 11 3 10 11 4 18 19 4 18 19 4 18 19 4 20 21 4 20 21 4 20 21 5 9 26 27 5 9 26 27 5 9 26 27 7 22 23 7 22 23 7 22 23 6 24 25 6 24 25 6 24 25 6 24 25 1 18 19 1 18 19 1 18 19 7 22 23 7 22 23 7 22 23 7 22 23 1 18 19 1 18 19 1 18 19 1 18 19 7 16 17 7 16 17 7 16 17 8 14 15 8 14 15 8 14 15 4 22 23 4 22 23 4 22 23 54.3632 176.6044 -62.9442 177.289 -60.4699 59.9815 -62.5526 59.6886 -179.86 -38.6089 -157.8869 86.1135 -161.5673 79.1547 -36.8449 80.2164 -39.0616 -155.0612 -44.223 71.4693 -171.7683 -166.0949 -50.4026 66.3598 75.3305 -168.9772 -52.2148 -171.0903 18.169 -67.8795 104.5325 71.0601 -99.6806 174.271 -13.3171 -46.5715 142.6878 56.6393 -130.9487 -154.7327 -26.3688 89.589 89.5858 -142.0503 -26.0925 -26.3739 101.9901 -142.0522 -158.3004 -39.4043 78.438 11.3983 130.2943 -111.8633 99.1572 -141.9467 -24.1044 -74.3429 44.5532 162.3955 -145.461 -29.1618 89.0209 -29.1613 87.1379 -154.6794 89.0229 -154.6779 -36.4952 18.1659 142.6889 -99.6802 -171.0931 -46.5701 71.0608 -82.9413 41.5818 159.2127 104.5295 -130.9475 -13.3166 11.3946 130.2901 -111.8679 -158.3043 -39.4088 78.4332 112.0382 -129.0663 -11.2243 -74.3474 44.5481 162.3901 -38.6124 -161.5708 80.2128 -157.8911 79.1506 -39.0658 86.1095 -36.8489 -155.0653 54.3642 -62.943 176.6056 177.2901 59.9829 -60.4685 -62.5516 -179.8588 59.6898 -44.2207 -171.773 71.4641 75.3325 -52.2198 -168.9827 -166.0929 66.3548 -50.4081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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= 5460 NPrTT= 23030 LenC2= 5236 LenP2D= 15863. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 262 RedAO= T EigKep= 2.45D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Berny optimization. local minimum Step number 12 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00188 0.00480 0.00610 0.00869 0.01008 0.01749 0.02312 0.02471 0.02519 0.02615 0.02627 0.02673 0.03229 0.03241 0.03344 0.03415 0.04189 0.04287 0.04377 0.04856 0.05301 0.05322 0.05614 0.05643 0.05977 0.06022 0.06849 0.06935 0.07039 0.07177 0.07313 0.07481 0.07703 0.07730 0.07813 0.07839 0.09193 0.09764 0.10394 0.10768 0.11497 0.11547 0.11920 0.12791 0.13218 0.13519 0.13607 0.16362 0.17714 0.18996 0.19117 0.19365 0.29193 0.29997 0.31950 0.31965 0.32488 0.33268 0.34041 0.34074 0.34094 0.34110 0.34125 0.34163 0.34242 0.34277 0.43612 0.43694 0.44224 0.44245 0.44587 0.44621 0.44709 0.44791 -1.10520022e-08 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.85524 2.79647 2.07729 2.07482 2.78983 2.07913 2.07468 4.08642 1.93606 1.92009 4.10148 4.08650 4.10126 3.14596 4.89721 2.79640 1.92591 1.92286 2.85520 2.07729 2.07484 2.78993 2.07468 2.07913 1.92009 1.93604 1.92591 1.92288 1.89623 1.93424 1.91131 1.96328 1.86463 1.89248 1.88191 1.92526 1.92484 1.96442 1.87299 1.89387 1.91693 1.90842 1.91112 1.84528 1.99445 1.88507 1.75298 1.38483 1.62748 1.51390 1.38481 1.60370 1.53781 1.75307 1.62756 1.51425 1.60291 1.53876 1.91082 1.91911 1.93046 1.89281 1.92588 1.88425 1.89624 1.96334 1.86460 1.93426 1.91128 1.89246 1.88185 1.92489 1.92529 1.87297 1.96439 1.89390 1.91684 1.99424 1.84592 1.91103 1.90828 1.88498 1.91086 1.89273 1.92574 1.91921 1.93067 1.88411 3.13779 3.13781 3.14138 3.25693 3.07557 3.14147 0.97109 3.12256 -1.06887 3.13655 -0.99516 1.09658 -1.05959 1.09188 -3.09956 -0.71260 -2.80673 1.41623 -2.86069 1.32837 -0.73186 1.34789 -0.74623 -2.80646 -0.74378 1.27372 -2.94726 -2.87120 -0.85370 1.20850 1.32962 -2.93607 -0.87386 -2.92681 0.28081 -1.31204 1.82967 1.29925 -1.77632 2.91402 -0.22745 -0.77138 2.43623 0.84339 -2.29809 -2.66518 -0.46960 1.58423 1.58435 -2.50325 -0.44942 -0.46923 1.72635 -2.50301 -2.78701 -0.70916 1.37030 0.23925 2.31710 -1.88663 1.86164 -2.34370 -0.26424 -1.28019 0.79766 2.87712 -2.53804 -0.47916 1.60508 -0.47914 1.57973 -2.61921 1.60506 -2.61925 -0.53500 0.28103 2.43612 -1.77623 -2.92659 -0.77150 1.29933 -1.31261 0.84249 2.91331 1.82887 -2.29923 -0.22840 0.23939 2.31723 -1.88648 -2.78686 -0.70903 1.37045 1.86184 -2.34351 -0.26403 -1.27952 0.79832 2.87780 -0.71260 -2.86075 1.34784 -2.80663 1.32841 -0.74619 1.41603 -0.73212 -2.80672 0.97132 -1.06862 3.12274 3.13686 1.09692 -0.99491 -1.05931 -3.09925 1.09211 -0.74407 -2.94716 1.27407 1.32934 -0.87375 -2.93571 -2.87146 1.20863 -0.85333 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00005 0.00002 0.00000 0.00002 0.00000 0.00018 0.00000 -0.00005 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00006 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00006 -0.00005 0.00003 -0.00006 -0.00001 -0.00011 0.00004 0.00005 -0.00001 0.00000 0.00003 0.00000 -0.00010 -0.00002 0.00024 -0.00008 -0.00004 0.00001 -0.00005 0.00009 0.00007 -0.00006 0.00017 0.00001 0.00008 -0.00021 0.00005 0.00007 -0.00025 0.00009 -0.00043 0.00025 0.00001 0.00004 0.00004 0.00003 -0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00004 0.00004 0.00000 0.00003 0.00000 -0.00003 0.00007 0.00002 -0.00013 0.00002 -0.00001 0.00003 0.00000 0.00004 0.00007 -0.00040 0.00018 0.00010 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-0.00001 -0.00009 0.00007 0.00018 0.00019 0.00003 0.00015 0.00015 0.00005 0.00016 0.00017 -0.00014 -0.00011 -0.00034 -0.00027 -0.00020 -0.00017 -0.00041 -0.00033 -0.00022 -0.00018 -0.00042 -0.00035 -0.00023 -0.00025 -0.00028 -0.00029 -0.00031 -0.00034 -0.00033 -0.00035 -0.00038 0.00004 0.00003 0.00003 0.00008 0.00007 0.00008 0.00017 0.00016 0.00017 0.00016 0.00014 0.00015 0.00016 0.00014 0.00012 0.00014 0.00012 0.00009 0.00016 0.00013 0.00011 -0.00009 -0.00010 -0.00013 -0.00013 -0.00013 -0.00016 0.00010 0.00010 0.00006 0.00003 0.00002 -0.00001 0.00012 0.00011 0.00009 0.00007 0.00006 0.00004 -0.00002 -0.00004 -0.00006 0.00000 -0.00002 -0.00004 -0.00006 -0.00007 -0.00007 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00005 0.00006 0.00000 0.00005 0.00006 -0.00001 0.00004 0.00004 0.00008 0.00012 0.00007 0.00003 0.00007 0.00002 0.00003 0.00008 0.00002 -0.00001 -0.00006 -0.00001 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00023 -0.00004 0.00012 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0.00008 0.00010 0.00005 -0.00003 -0.00001 -0.00006 -0.00015 -0.00013 -0.00017 -0.00029 -0.00050 -0.00056 -0.00012 -0.00033 -0.00039 -0.00027 -0.00048 -0.00055 -0.00010 -0.00030 -0.00037 -0.00040 -0.00066 -0.00071 -0.00067 -0.00094 -0.00098 -0.00074 -0.00101 -0.00105 0.00009 0.00017 0.00010 -0.00019 -0.00011 -0.00018 0.00007 0.00016 0.00008 0.00022 0.00030 0.00022 -0.00015 -0.00035 -0.00039 -0.00032 -0.00052 -0.00056 -0.00022 -0.00042 -0.00046 -0.00040 -0.00060 -0.00064 0.00015 0.00012 0.00015 0.00068 0.00065 0.00068 0.00060 0.00057 0.00060 -0.00012 -0.00011 -0.00009 -0.00011 -0.00011 -0.00009 -0.00012 -0.00011 -0.00010 -0.00002 -0.00006 -0.00015 -0.00003 -0.00006 -0.00015 -0.00005 -0.00008 -0.00017 2.85523 2.79641 2.07728 2.07483 2.78987 2.07913 2.07468 4.08641 1.93606 1.92009 4.10149 4.08651 4.10149 3.14592 4.89732 2.79639 1.92590 1.92285 2.85523 2.07728 2.07483 2.78988 2.07467 2.07913 1.92008 1.93605 1.92590 1.92286 1.89624 1.93429 1.91126 1.96331 1.86461 1.89245 1.88182 1.92531 1.92488 1.96442 1.87296 1.89389 1.91692 1.90833 1.91110 1.84562 1.99429 1.88503 1.75302 1.38478 1.62747 1.51407 1.38477 1.60369 1.53794 1.75310 1.62741 1.51425 1.60319 1.53837 1.91089 1.91862 1.93077 1.89285 1.92590 1.88429 1.89625 1.96332 1.86460 1.93429 1.91127 1.89244 1.88184 1.92488 1.92530 1.87297 1.96441 1.89388 1.91689 1.99421 1.84578 1.91108 1.90832 1.88501 1.91083 1.89282 1.92585 1.91872 1.93086 1.88423 3.13778 3.13780 3.14153 3.25676 3.07529 3.14161 0.97126 3.12271 -1.06865 3.13679 -0.99494 1.09689 -1.05937 1.09208 -3.09928 -0.71257 -2.80614 1.41654 -2.86075 1.32887 -0.73163 1.34785 -0.74572 -2.80621 -0.74406 1.27379 -2.94730 -2.87148 -0.85363 1.20846 1.32932 -2.93601 -0.87392 -2.92685 0.28104 -1.31209 1.82948 1.29913 -1.77616 2.91389 -0.22772 -0.77158 2.43631 0.84318 -2.29844 -2.66510 -0.46950 1.58428 1.58432 -2.50326 -0.44948 -0.46938 1.72622 -2.50318 -2.78730 -0.70966 1.36974 0.23913 2.31677 -1.88702 1.86136 -2.34418 -0.26479 -1.28028 0.79735 2.87675 -2.53843 -0.47983 1.60438 -0.47981 1.57880 -2.62019 1.60432 -2.62026 -0.53606 0.28112 2.43629 -1.77614 -2.92678 -0.77161 1.29915 -1.31253 0.84264 2.91340 1.82908 -2.29893 -0.22817 0.23924 2.31687 -1.88687 -2.78718 -0.70955 1.36989 1.86163 -2.34393 -0.26449 -1.27991 0.79772 2.87716 -0.71245 -2.86063 1.34799 -2.80595 1.32906 -0.74551 1.41663 -0.73155 -2.80612 0.97120 -1.06873 3.12264 3.13674 1.09681 -0.99500 -1.05943 -3.09936 1.09201 -0.74409 -2.94721 1.27392 1.32931 -0.87381 -2.93586 -2.87151 1.20855 -0.85350 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.001450 0.000310 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.018181e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 2 9 12 13 3 10 11 4 20 21 5 8 9 26 27 6 24 25 7 16 17 8 14 15 22 23 18 19 1.5109 1.4798 1.0993 1.0979 1.4763 1.1002 1.0979 2.1624 1.0245 1.0161 2.1704 2.1625 2.1703 1.6648 2.5915 1.4798 1.0191 1.0175 1.5109 1.0993 1.098 1.4764 1.0979 1.1002 1.0161 1.0245 1.0191 1.0175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 9 9 12 1 1 1 3 3 10 2 2 2 4 4 20 3 3 3 3 5 5 5 8 8 8 9 9 4 4 4 6 6 24 5 5 5 7 7 16 6 6 6 8 8 14 4 4 4 7 7 22 1 1 1 4 4 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 12 13 12 13 13 3 10 11 10 11 11 4 20 21 20 21 21 5 9 26 27 8 26 27 9 26 27 26 27 6 24 25 24 25 25 7 16 17 16 17 17 8 14 15 14 15 15 7 22 23 22 23 23 4 18 19 18 19 19 108.6461 110.824 109.5099 112.4878 106.8355 108.4309 107.8253 110.3095 110.2854 112.5529 107.3142 108.5105 109.8322 109.3444 109.4989 105.7267 114.2737 108.0068 100.4382 79.3451 93.2478 86.7399 79.3437 91.8854 88.1102 100.4434 93.2523 86.76 91.8398 88.1646 109.4822 109.9568 110.6071 108.4498 110.3447 107.9598 108.6464 112.4909 106.8335 110.825 109.5083 108.43 107.822 110.2878 110.3109 107.3135 112.5515 108.5122 109.827 114.2615 105.7635 109.4942 109.3362 108.0014 109.484 108.4456 110.337 109.9627 110.6194 107.9513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A61 A62 A63 A64 A65 3 5 26 3 5 4 4 4 4 4 8 9 27 8 9 5 3 3 5 3 -1 -1 -1 -2 -2 179.7819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.7833 179.9877 186.6082 176.2172 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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 9 9 9 12 12 12 13 13 13 2 2 2 12 12 12 13 13 13 1 1 1 10 10 10 11 11 11 2 2 2 2 20 20 20 20 21 21 21 21 2 2 2 20 20 20 21 21 21 3 3 3 8 8 8 26 26 26 27 27 27 6 6 6 24 24 24 25 25 25 5 5 5 9 9 9 26 26 26 27 27 27 3 3 3 8 8 8 26 26 26 27 27 27 4 4 4 24 24 24 25 25 25 5 5 5 16 16 16 17 17 17 6 6 6 14 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 10 11 3 10 11 3 10 11 4 18 19 4 18 19 4 18 19 4 20 21 4 20 21 4 20 21 5 9 26 27 5 9 26 27 5 9 26 27 7 22 23 7 22 23 7 22 23 6 24 25 6 24 25 6 24 25 6 24 25 1 18 19 1 18 19 1 18 19 7 22 23 7 22 23 7 22 23 7 22 23 1 18 19 1 18 19 1 18 19 1 18 19 7 16 17 7 16 17 7 16 17 8 14 15 8 14 15 8 14 15 4 22 23 4 22 23 4 22 55.6393 178.9097 -61.242 179.7109 -57.0187 62.8296 -60.7101 62.5602 -177.5914 -40.829 -160.8136 81.144 -163.9052 76.1102 -41.9322 77.2286 -42.756 -160.7984 -42.6154 72.9787 -168.8655 -164.5077 -48.9136 69.2421 76.1814 -168.2245 -50.0687 -167.6938 16.089 -75.1742 104.8326 74.4417 -101.7756 166.9613 -13.0319 -44.197 139.5858 48.3226 -131.6706 -152.7035 -26.9061 90.7697 90.7768 -143.4258 -25.7501 -26.8849 98.9125 -143.4118 -159.6837 -40.632 78.5124 13.7081 132.7598 -108.0958 106.6639 -134.2843 -15.14 -73.3494 45.7023 164.8466 -145.4188 -27.4539 91.9645 -27.4529 90.5119 -150.0696 91.9632 -150.0719 -30.6535 16.102 139.5796 -101.7708 -167.6811 -44.2035 74.4462 -75.2067 48.2709 166.9206 104.7864 -131.7359 -13.0863 13.716 132.7672 -108.0875 -159.6756 -40.6243 78.5209 106.6757 -134.273 -15.1278 -73.3109 45.7404 164.8856 -40.8291 -163.9089 77.2256 -160.808 76.1122 -42.7533 81.1323 -41.9474 -160.8129 55.6523 -61.2276 178.9195 179.7286 62.8487 -57.0041 -60.6941 -177.574 62.5732 -42.632 -168.8596 72.9988 76.1655 -50.0621 -168.2036 -164.5228 69.2496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 4 SDD F 1 1.00 8.8600000000e-01 1.0000000000e+00 3 5 8 9 6-31g(d) 1 2 6 7 6-31g(d) 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 6-31g(d,p) 27 6-31+g(d) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 7 No pseudopotential on this center. 4 76 16 H and up 2 1.0000000 0.00000000 0.00000000 S - H 2 2 13.8757540 6.9378770 885.40571900 25.96704000 0.00000000 0.00000000 P - H 2 2 10.1937930 5.0968960 320.08390200 26.14876500 0.00000000 0.00000000 D - H 2 2 7.0992380 3.5496190 115.04484300 13.62257500 0.00000000 0.00000000 F - H 2 2.7670750 18.90945700 0.00000000 G - H 2 4.3499050 -19.02759500 0.00000000 5 7 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 7 No pseudopotential on this center. 9 7 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 17 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 27 27 27 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 0 329.75260000000003 AuxInfo=1/1/N:1,2,9,3;6,7,5,8;27;4;26/E:2*(1,2)(3,4);;;/rA:27CCN4OsN4CCN4N4HHHHHHHHHHHHHHHHHCl/rB:s1;s2;s3;s4;s5;s6;s4s7;s1s4;s2;s2;s1;s1;s7;s7;s6;s6;s9;s9;s3;s3;s8;s8;s5;s5;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.507207 0.000000 2.411799 1.484380 0.000000 3.041499 3.022244 2.164695 0.000000 5.032441 4.678636 3.339756 2.173568 0.000000 5.967715 5.895598 4.648174 3.041490 1.489111 0.000000 5.895593 6.040461 5.051841 3.022255 2.429747 1.507207 0.000000 4.648146 5.051808 4.312442 2.164692 2.744906 2.411796 1.484378 0.000000 1.489116 2.429752 2.744903 2.173555 4.333354 5.032386 4.678589 3.339687 0.000000 2.158025 1.096300 2.145292 4.019581 5.483693 6.757104 7.033779 6.076275 3.397889 0.000000 2.158639 1.096828 2.094488 3.277555 4.941464 6.176658 6.166061 5.233221 2.710027 1.777241 0.000000 1.095234 2.163029 3.385870 4.023535 6.079743 6.986107 6.791948 5.477356 2.146424 2.519941 2.517405 0.000000 1.096196 2.147344 2.673702 3.345625 5.127962 5.978237 6.064898 4.829902 2.093248 2.495904 3.066519 1.775642 0.000000 6.176682 6.166090 5.233287 3.277590 2.710010 2.158638 1.096829 2.094486 4.941459 7.187326 6.101337 7.021535 6.518689 0.000000 6.757079 7.033764 6.076296 4.019585 3.397884 2.158028 1.096299 2.145291 5.483624 8.027960 7.187286 7.617530 6.859291 1.777240 0.000000 6.986126 6.791983 5.477413 4.023543 2.146423 1.095235 2.163028 3.385867 6.079706 7.617586 7.021545 8.012858 7.009197 2.517410 2.519935 0.000000 5.978185 6.064851 4.829870 3.345572 2.093243 1.096196 2.147345 2.673691 5.127851 6.859266 6.518617 7.009133 5.792973 3.066518 2.495915 1.775642 0.000000 2.051300 3.281215 3.517595 2.682814 4.710638 5.157663 4.720963 3.273467 1.020547 4.141467 3.688325 2.545599 2.236267 5.149697 5.367092 6.243381 5.084360 0.000000 2.068976 2.847530 3.377589 2.728288 4.876161 5.544099 4.974037 3.657816 1.018292 3.822736 2.742010 2.319878 2.913392 5.053723 5.759699 6.550397 5.780519 1.635044 0.000000 2.698247 2.061224 1.024450 2.632607 3.500453 4.724360 5.329032 4.613739 3.201043 2.379084 2.939594 3.701527 2.529672 5.685325 6.286563 5.549806 4.690277 3.755352 4.014561 0.000000 3.301516 2.061390 1.017689 2.752821 3.417762 4.861847 5.386096 4.876256 3.630709 2.477597 2.329877 4.174062 3.633925 5.424378 6.453579 5.537590 5.180414 4.468855 4.118944 1.641040 0.000000 4.861858 5.386115 4.876313 2.752882 3.630739 3.301517 2.061386 1.017689 3.417749 6.453603 5.424375 5.537562 5.180468 2.329901 2.477562 4.174063 3.633902 3.301853 3.470668 5.298562 5.454858 0.000000 4.724245 5.328906 4.613629 2.632513 3.200984 2.698197 2.061221 1.024452 3.500298 6.286447 5.685182 5.549679 4.690214 2.939599 2.379112 3.701483 2.529602 3.162713 3.983915 4.714560 5.298412 1.641049 0.000000 5.157752 4.721026 3.273531 2.682836 1.020547 2.051303 3.281227 3.517634 4.710666 5.367180 5.149709 6.243461 5.084515 3.688312 4.141483 2.545578 2.236292 5.065140 5.390438 3.162871 3.301860 4.468913 3.755331 0.000000 5.544173 4.974121 3.657940 2.728305 1.018292 2.068967 2.847487 3.377550 4.876173 5.759812 5.053758 6.550446 5.780650 2.741942 3.822696 2.319889 2.913395 5.390420 5.278533 3.984105 3.470745 4.118936 4.014481 1.635042 0.000000 3.641913 3.403916 2.917389 1.614083 2.941812 3.769089 3.344777 2.700214 2.665939 4.460335 3.107988 4.377729 4.329071 3.065128 4.356925 4.559305 4.419507 3.392769 2.608819 3.745883 3.167287 2.820476 3.537362 3.706674 2.980571 0.000000 3.519107 3.962707 3.126195 2.454893 3.146774 3.519024 3.962645 3.126167 3.146768 4.598077 4.759465 4.516180 2.999889 4.759428 4.597989 4.516089 2.999746 2.979521 4.106588 2.683832 3.929042 3.929030 2.683686 2.979588 4.106611 4.056912 0.000000 C4H17ClN4Os 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 0 329.75260000000003 AuxInfo=1/1/N:1,2,9,3;6,7,5,8;27;4;26/E:2*(1,2)(3,4);;;/rA:27CCN4OsN4CCN4N4HHHHHHHHHHHHHHHHHCl/rB:s1;s2;s3;s4;s5;s6;s4s7;s1s4;s2;s2;s1;s1;s7;s7;s6;s6;s9;s9;s3;s3;s8;s8;s5;s5;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3694714 0.5959594 0.5706824 -101.59338 -14.43073 -14.43055 -14.42905 -14.42811 -10.28525 -10.28451 -10.28392 -10.28363 -9.46661 -7.17335 -7.17173 -7.17148 -3.32138 -1.77196 -1.76147 -1.75474 -0.94090 -0.93602 -0.90523 -0.90356 -0.74298 -0.73964 -0.71599 -0.62228 -0.62103 -0.53267 -0.53037 -0.52457 -0.52068 -0.50984 -0.50936 -0.44061 -0.43964 -0.43212 -0.42628 -0.42495 -0.40853 -0.36974 -0.36840 -0.35075 -0.34735 -0.30966 -0.30615 -0.29283 -0.24264 -0.24102 -0.20844 -0.12722 -0.11892 -0.10718 -0.03898 -0.01915 -0.01012 -0.00274 0.06056 0.06779 0.08706 0.08992 0.09220 0.10016 0.10616 0.11510 0.12113 0.12574 0.12984 0.14251 0.15107 0.16237 0.16854 0.16948 0.17704 0.18000 0.18759 0.20153 0.20279 0.20353 0.21487 0.22179 0.22326 0.22782 0.23026 0.23947 0.23960 0.24926 0.25680 0.27596 0.29933 0.30617 0.32447 0.37019 0.37868 0.44783 0.52873 0.53942 0.54093 0.55026 0.55626 0.56048 0.57336 0.58719 0.59887 0.61022 0.64443 0.65539 0.67525 0.67798 0.68470 0.71098 0.72701 0.74892 0.75719 0.77331 0.79046 0.79483 0.80996 0.81130 0.82522 0.83392 0.84827 0.85467 0.86970 0.88048 0.89352 0.89831 0.90463 0.91114 0.92817 0.93579 0.94081 0.95782 0.95921 0.96273 0.98801 0.99147 1.00280 1.01761 1.02277 1.03975 1.05018 1.05901 1.06572 1.07546 1.10766 1.15550 1.19449 1.21587 1.21837 1.22765 1.27727 1.30794 1.32241 1.36947 1.38017 1.43805 1.45101 1.50594 1.52565 1.55162 1.56564 1.58501 1.60722 1.65223 1.66796 1.68217 1.72481 1.75226 1.75959 1.76767 1.79870 1.81791 1.82658 1.83301 1.83956 1.84392 1.89443 1.91827 1.92153 1.92665 1.93020 1.96163 1.97490 1.97572 1.98646 2.00874 2.01297 2.03790 2.07333 2.07529 2.08121 2.08621 2.12169 2.15284 2.16718 2.22546 2.22989 2.26679 2.27540 2.28062 2.29557 2.30099 2.31909 2.32210 2.32710 2.33538 2.35258 2.35628 2.38945 2.39607 2.42245 2.43202 2.45363 2.46775 2.47601 2.49640 2.51960 2.52757 2.53356 2.53826 2.58276 2.62954 2.64637 2.65303 2.67099 2.71331 2.73218 2.75622 2.76364 2.80231 2.83682 2.83944 2.84783 2.85175 2.86095 2.89378 2.93099 2.93601 2.95490 2.96953 2.98364 3.01416 3.09432 3.25607 3.27104 3.28153 3.28330 3.32815 3.32920 3.34205 3.38413 3.42039 3.42588 3.44190 3.44299 3.49631 3.53463 3.55923 3.56170 49.36083 49.49631 49.55061 160.62707 1-A. 0.0791 -2.4729 0.1976 2.4820 -64.9642 -108.9538 -71.7210 -0.0778 0.7475 4.6630 16.9155 -27.0741 10.1587 -0.0778 0.7475 4.6630 0.9011 -57.7280 5.6395 0.0592 -17.2608 1.9551 0.7127 -17.1598 1.9429 -1.6811 -1807.6279 -751.0507 -449.9732 -0.1919 8.1814 -0.4171 21.9407 2.2861 12.9227 -415.1848 -358.1918 -187.7058 6.5644 3.3126 -1.0157 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 0 329.75260000000003 AuxInfo=1/1/N:1,2,9,3;6,7,5,8;27;4;26/E:2*(1,2)(3,4);;;/rA:27CCN4OsN4CCN4N4HHHHHHHHHHHHHHHHHCl/rB:s1;s2;s3;s4;s5;s6;s4s7;s1s4;s2;s2;s1;s1;s7;s7;s6;s6;s9;s9;s3;s3;s8;s8;s5;s5;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.510926 0.000000 2.414137 1.476316 0.000000 3.007078 3.003637 2.162439 0.000000 5.017877 4.649667 3.329783 2.170409 0.000000 5.934949 5.851648 4.622853 3.007120 1.479789 0.000000 5.851671 5.993467 5.031460 3.003624 2.429471 1.510909 0.000000 4.622937 5.031587 4.317965 2.162482 2.766081 2.414114 1.476370 0.000000 1.479830 2.429512 2.766018 2.170291 4.338406 5.017859 4.649666 3.329852 0.000000 2.155779 1.100229 2.153128 4.010122 5.480205 6.737996 7.005587 6.068696 3.394322 0.000000 2.153701 1.097873 2.085564 3.263868 4.884929 6.104820 6.090304 5.190678 2.688657 1.784040 0.000000 1.099255 2.161515 3.385044 4.012134 6.074255 6.967276 6.766659 5.473216 2.154681 2.486138 2.521682 0.000000 1.097946 2.143931 2.655156 3.270918 5.102824 5.934447 6.010387 4.788531 2.082434 2.501364 3.059522 1.782417 0.000000 6.104607 6.090075 5.190292 3.263651 2.688540 2.153715 1.097871 2.085600 4.884689 7.128160 5.993434 6.967348 6.439908 0.000000 6.738107 7.005646 6.068637 4.010152 3.394288 2.155780 1.100227 2.153156 5.480285 8.017667 7.128421 7.620125 6.830911 1.784056 0.000000 6.967296 6.766666 5.473155 4.012219 2.154682 1.099255 2.161513 3.385050 6.074261 7.620041 6.967611 8.005920 6.979031 2.521841 2.486067 0.000000 5.934375 6.010302 4.788461 3.270886 2.082380 1.097956 2.143902 2.654955 5.102735 6.830722 6.440045 6.978952 5.736381 3.059519 2.501434 1.782414 0.000000 2.045223 3.289606 3.561763 2.694273 4.763339 5.192408 4.727754 3.288960 1.019148 4.146747 3.666761 2.536811 2.245590 5.124218 5.401824 6.281961 5.114177 0.000000 2.066868 2.811703 3.348407 2.702028 4.819136 5.481261 4.905080 3.626776 1.017545 3.785486 2.670475 2.362250 2.921860 4.944420 5.725193 6.490538 5.720542 1.647211 0.000000 2.716542 2.056984 1.024521 2.631878 3.525238 4.735308 5.343998 4.649555 3.246096 2.383905 2.933731 3.705695 2.529139 5.676698 6.315364 5.578813 4.685375 3.836662 4.016769 0.000000 3.298342 2.052630 1.016066 2.741356 3.379345 4.811292 5.336474 4.855939 3.628057 2.503223 2.305701 4.166569 3.623720 5.347024 6.412287 5.511285 5.123068 4.491640 4.049412 1.650948 0.000000 4.811303 5.336513 4.855807 2.741243 3.628029 3.298283 2.052621 1.016067 3.379327 6.412291 5.347296 5.511269 5.123074 2.305631 2.503234 4.166552 3.623545 3.283436 3.415382 5.311825 5.401775 0.000000 4.735977 5.344681 4.650160 2.632433 3.246414 2.716577 2.056923 1.024510 3.525863 6.315973 5.677559 5.579444 4.686058 2.933659 2.383686 3.705618 2.529025 3.219110 3.999781 4.784971 5.312479 1.650883 0.000000 5.192292 4.727622 3.288843 2.694305 1.019148 2.045239 3.289586 3.561736 4.763226 5.401586 5.124321 6.281835 5.114134 3.666690 4.146763 2.536885 2.245573 5.175435 5.377539 3.218433 3.283398 4.491548 3.836935 0.000000 5.481079 4.904877 3.626464 2.701966 1.017534 2.066916 2.811652 3.348451 4.818937 5.724942 4.944447 6.490313 5.720454 2.670338 3.785433 2.362448 2.921900 5.377465 5.138378 3.999055 3.415169 4.049325 4.017014 1.647290 0.000000 3.664825 3.333826 2.802766 1.664769 2.778467 3.665690 3.334287 2.802903 2.777339 4.380809 3.019523 4.446240 4.324666 3.019859 4.381159 4.447342 4.325295 3.539076 2.698749 3.654068 2.953955 2.953577 3.654416 3.540109 2.699933 0.000000 3.638777 4.097840 3.279418 2.591490 3.324986 3.637663 4.097761 3.280045 3.326517 4.718686 4.906204 4.627217 3.044498 4.905924 4.718936 4.625825 3.043249 3.177053 4.284845 2.819891 4.081287 4.082337 2.821506 3.174753 4.283275 4.256259 0.000000 C4H17ClN4Os 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 0 329.75260000000003 AuxInfo=1/1/N:1,2,9,3;6,7,5,8;27;4;26/E:2*(1,2)(3,4);;;/rA:27CCN4OsN4CCN4N4HHHHHHHHHHHHHHHHHCl/rB:s1;s2;s3;s4;s5;s6;s4s7;s1s4;s2;s2;s1;s1;s7;s7;s6;s6;s9;s9;s3;s3;s8;s8;s5;s5;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2785654 0.6004888 0.5602927 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 76. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 276 276 276 276 276 MxSgAt= 27 MxSgA2= 27. 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= 5460 NPrTT= 23030 LenC2= 5242 LenP2D= 15857. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 262 RedAO= T EigKep= 2.64D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 76. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 276 276 276 276 276 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -932.048181806333 -932.147418887893 -0.099237081560 -932.326408351351 -0.178989463458 -932.328560872432 -0.002152521081 -932.329278641165 -0.000717768733 -932.329629390142 -0.000350748977 -932.329655383404 -0.000025993261 -932.329656189344 -0.000000805940 -932.329656302799 -0.000000113456 -932.329656322719 -0.000000019920 -932.329656326925 -0.000000004207 -932.329656327788 -0.000000000863 -932.329656327955 -0.000000000167 -932.329656327961 -0.000000000006 -932.329656327971 -0.000000000011 -932.329656328 15 8.691951356574e+02 -3.912904306566e+03 1.240366513541e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=604501979. IVT= 237811 IEndB= 237811 NGot= 2147483648 MDV= 1553724007 LenX= 1553724007 LenY= 1553646837 Requested convergence on RMS density matrix=1.00D-08 within 40 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.11076813e-02 -9.72904836e-01 7.77300302e-02 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 6 6 7 76 7 6 6 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 -0.004483480 -0.002221595 0.003300451 -0.004642444 0.001042223 -0.004528330 0.002363218 -0.007610054 -0.001659947 0.001728140 0.015030247 0.010335766 -0.003352662 -0.005260600 -0.003571004 0.004529974 -0.002202059 -0.003052548 0.004480004 0.000675439 0.004048066 -0.001662890 -0.004913846 0.000906423 0.001837349 -0.001617919 0.002050600 0.002792298 0.001229639 -0.000064211 -0.001011466 -0.000236515 0.000640000 0.002347508 -0.000249288 0.000073241 -0.000729051 0.000458101 -0.000823614 0.000793775 -0.000054206 -0.000666665 -0.002659003 0.001070385 0.000093897 -0.002320778 -0.000215166 -0.000082042 0.000635204 0.000489335 0.000881276 -0.000204378 0.000599236 -0.001680162 -0.000405799 -0.001111785 -0.001590898 0.000140060 0.001355031 0.001167771 0.000590527 -0.000784675 0.001932700 -0.000257531 -0.001050193 -0.001717094 0.000027051 0.000952349 -0.001127822 0.000326120 0.000876052 0.001450271 0.000090808 0.000053561 0.001496992 -0.000617098 -0.018561661 -0.004538402 -0.000335457 0.022257964 -0.003274714 0.022257964 0.004408994 (Enter /QFsoft/applic/GAUSSIAN/g09d.01_pgi11.9-ISTANBUL/g09/l716.exe) Closed 1 1 1 -932.336905956009 -932.336907387768 -0.000001431758 -932.336907403276 -0.000000015508 -932.336907407970 -0.000000004693 -932.336907411235 -0.000000003266 -932.336907411601 -0.000000000366 -932.336907411611 -0.000000000010 -932.336907411610 0.000000000001 -932.336907412 8 8.691014026977e+02 -3.894685982629e+03 1.231304417130e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=604501979. IVT= 237811 IEndB= 237811 NGot= 2147483648 MDV= 1553724007 LenX= 1553724007 LenY= 1553646837 Requested convergence on RMS density matrix=1.00D-08 within 40 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /QFsoft/applic/GAUSSIAN/g09d.01_pgi11.9-ISTANBUL/g09/l716.exe) PT13810.500S 2014-05-20T08:17:05.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 C C N Os N C C N N H H H H H H H H H H H H H H H H H Cl -0.116180 -0.098853 -0.665725 -0.150021 -0.666949 -0.116406 -0.101093 -0.660382 -0.657854 0.129045 0.163961 0.132275 0.178572 0.165464 0.129547 0.132388 0.179028 0.328403 0.324137 0.322381 0.323062 0.322459 0.324184 0.326990 0.327373 -0.029016 -0.546791 0.00000 -101.58764 -14.43247 -14.43243 -14.43092 -14.43089 -10.28655 -10.28655 -10.28430 -10.28428 -9.45974 -7.16654 -7.16497 -7.16474 -3.32363 -1.77370 -1.76250 -1.75726 -0.94417 -0.93918 -0.90899 -0.90724 -0.74317 -0.74009 -0.70380 -0.62322 -0.62220 -0.53493 -0.53291 -0.52791 -0.52446 -0.51421 -0.51285 -0.44303 -0.44186 -0.43472 -0.42985 -0.42692 -0.41013 -0.36921 -0.36828 -0.35158 -0.34710 -0.30915 -0.30483 -0.27974 -0.23279 -0.23193 -0.21061 -0.12873 -0.12286 -0.11382 -0.04051 -0.02179 -0.01078 -0.00752 0.05673 0.06676 0.08587 0.08881 0.09090 0.10169 0.10688 0.11056 0.11910 0.12378 0.13044 0.14376 0.15044 0.16250 0.16649 0.16693 0.17508 0.17712 0.18576 0.20106 0.20191 0.20312 0.20875 0.22017 0.22451 0.22776 0.22886 0.23804 0.23938 0.24850 0.25940 0.26865 0.29627 0.29956 0.30374 0.36562 0.37068 0.45775 0.53013 0.53948 0.54156 0.55031 0.55284 0.55720 0.57818 0.59375 0.59690 0.60866 0.64615 0.65581 0.67637 0.69186 0.70411 0.70989 0.72957 0.74574 0.75771 0.76814 0.78737 0.80516 0.80880 0.81576 0.82328 0.82791 0.84051 0.84910 0.86289 0.87733 0.89268 0.89492 0.90119 0.91452 0.92813 0.93087 0.93743 0.95814 0.95830 0.96332 0.97790 0.97811 0.99572 1.02012 1.02135 1.02381 1.04835 1.04868 1.06068 1.07111 1.12177 1.15775 1.19751 1.20777 1.21553 1.23891 1.28668 1.30489 1.32108 1.36002 1.36058 1.40712 1.45932 1.50358 1.51960 1.53944 1.56768 1.58566 1.59076 1.64208 1.67290 1.67691 1.71756 1.75156 1.75500 1.75755 1.79797 1.83103 1.83149 1.84003 1.84172 1.87261 1.90157 1.91568 1.92409 1.92796 1.93078 1.95109 1.97116 1.97355 1.98239 2.00610 2.01228 2.02884 2.06279 2.07173 2.07671 2.08251 2.09683 2.15362 2.15792 2.23208 2.23232 2.24916 2.25826 2.27575 2.28968 2.29974 2.30717 2.32542 2.33447 2.33474 2.35313 2.35401 2.38863 2.39822 2.41961 2.43974 2.44941 2.46103 2.48082 2.50459 2.51530 2.52467 2.52582 2.52690 2.56346 2.63022 2.63088 2.65517 2.65724 2.71770 2.73247 2.75196 2.75865 2.79641 2.83659 2.84112 2.84519 2.84756 2.86315 2.89609 2.93261 2.93672 2.95289 2.96593 2.97903 2.98204 3.05356 3.25165 3.27140 3.27614 3.27705 3.31695 3.31740 3.33773 3.38347 3.41654 3.42249 3.44242 3.44440 3.48823 3.53145 3.55669 3.55859 49.35726 49.46254 49.54400 160.63461 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 C C N Os N C C N N H H H H H H H H H H H H H H H H H Cl -0.115278 -0.101500 -0.666572 -0.139944 -0.665103 -0.115222 -0.101554 -0.666588 -0.665103 0.130121 0.161207 0.129357 0.183725 0.161226 0.130107 0.129351 0.183730 0.330363 0.327875 0.331906 0.324148 0.324161 0.331881 0.330383 0.327885 -0.027095 -0.573467 0.00000 -3.68836727e-04 -1.52062245e+00 3.65892964e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0009 -3.8650 0.0093 3.8650 -65.4935 -110.8347 -70.9772 -0.0033 0.5039 0.1226 16.9417 -28.3996 11.4579 -0.0033 0.5039 0.1226 -0.0118 -67.1815 0.1472 -0.0221 -17.8869 0.0425 0.0110 -18.3050 0.0754 -2.1570 -1792.3137 -838.9147 -447.2113 0.0136 4.7353 0.0034 0.6536 1.5137 0.3242 -423.2220 -357.1356 -195.9009 0.1731 3.4823 -0.0157 (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)|(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)|(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)|(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)|(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)|(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) 0 1-A -932.3369074 6.643E-9 7.757E-6 12.5946115,-21.1086794,8.5140679,0.0126247,0.3805707,0.4218289 C01 [X(C4H17Cl1N4Os1)] 0.0005305 -1.5204579 0.0226629 -0.000013434 -0.000005354 0.000006356 0.000011531 0.000000489 0.000003092 -0.000007019 0.000014948 0.000007048 -0.000005678 0.000001927 -0.000009897 -0.000009432 -0.000020071 0.000002004 -0.000001973 -0.000000359 -0.000004101 0.000005488 0.000004217 0.000007572 -0.000016313 -0.000010989 -0.000002381 0.000035793 0.000003602 0.000013434 -0.000000559 -0.000000969 0.000001448 -0.000002130 -0.000001233 -0.000000928 -0.000000266 0.000002067 0.000000408 -0.000002336 0.000002112 0.000000919 0.000001499 0.000000884 0.000000372 -0.000000530 -0.000001052 -0.000000730 0.000002292 -0.000000946 -0.000002813 0.000000928 -0.000000353 -0.000003915 -0.000016121 0.000000994 -0.000008978 0.000000121 0.000001660 -0.000001833 0.000009519 -0.000003299 -0.000006518 -0.000001202 -0.000003653 0.000004708 0.000001698 -0.000003900 -0.000003856 0.000004249 0.000000223 -0.000003917 0.000017815 0.000004310 0.000008294 -0.000011136 0.000006656 -0.000008148 -0.000008585 -0.000000838 -0.000003849 0.000005782 0.000008925 0.000006211 329.75260000000003 AuxInfo=1/1/N:1,2,9,3;6,7,5,8;27;4;26/E:2*(1,2)(3,4);;;/rA:27CCN4OsN4CCN4N4HHHHHHHHHHHHHHHHHCl/rB:s1;s2;s3;s4;s5;s6;s4s7;s1s4;s2;s2;s1;s1;s7;s7;s6;s6;s9;s9;s3;s3;s8;s8;s5;s5;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-BORG1-12 MANUEL [Os(en)2Cl(H)]+ LANL2TZ(f) AS64L-G09RevD.01 75 C1[X(C4H17ClN4Os)] RM06 Gen Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk RM06/ChkBas Freq 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 0 329.75260000000003 AuxInfo=1/1/N:1,2,9,3;6,7,5,8;27;4;26/E:2*(1,2)(3,4);;;/rA:27CCN4OsN4CCN4N4HHHHHHHHHHHHHHHHHCl/rB:s1;s2;s3;s4;s5;s6;s4s7;s1s4;s2;s2;s1;s1;s7;s7;s6;s6;s9;s9;s3;s3;s8;s8;s5;s5;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; [Os(en)2Cl(H)]+ LANL2TZ(f) Redundant internal coordinates found in file. 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 12 12 14 190 14 12 12 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 35 12.0000000 12.0000000 14.0030740 189.9586000 14.0030740 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 34.9688527 0 0 2 0 2 0 0 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -14.2400000 (Enter /QFsoft/applic/GAUSSIAN/g09d.01_pgi11.9-ISTANBUL/g09/l101.exe) Structure from the checkpoint file: "/scratch/Osen2ClH-diff.com.manuel/Gau-19978.chk" Berny optimization. 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 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 2 9 12 13 3 10 11 4 20 21 5 8 9 26 27 6 24 25 7 16 17 8 14 15 22 23 18 19 1.5109 1.4798 1.0993 1.0979 1.4763 1.1002 1.0979 2.1624 1.0245 1.0161 2.1704 2.1625 2.1703 1.6648 2.5915 1.4798 1.0191 1.0175 1.5109 1.0993 1.098 1.4764 1.0979 1.1002 1.0161 1.0245 1.0191 1.0175 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 2 9 9 12 1 1 1 3 3 10 2 2 2 4 4 20 3 3 3 3 5 5 5 8 8 8 9 9 4 4 4 6 6 24 5 5 5 7 7 16 6 6 6 8 8 14 4 4 4 7 7 22 1 1 1 4 4 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 12 13 12 13 13 3 10 11 10 11 11 4 20 21 20 21 21 5 9 26 27 8 26 27 9 26 27 26 27 6 24 25 24 25 25 7 16 17 16 17 17 8 14 15 14 15 15 7 22 23 22 23 23 4 18 19 18 19 19 108.6461 110.824 109.5099 112.4878 106.8355 108.4309 107.8253 110.3095 110.2854 112.5529 107.3142 108.5105 109.8322 109.3444 109.4989 105.7267 114.2737 108.0068 100.4382 79.3451 93.2478 86.7399 79.3437 91.8854 88.1102 100.4434 93.2523 86.76 91.8398 88.1646 109.4822 109.9568 110.6071 108.4498 110.3447 107.9598 108.6464 112.4909 106.8335 110.825 109.5083 108.43 107.822 110.2878 110.3109 107.3135 112.5515 108.5122 109.827 114.2615 105.7635 109.4942 109.3362 108.0014 109.484 108.4456 110.337 109.9627 110.6194 107.9513 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A61 A62 A63 A64 A65 A66 3 5 26 3 5 26 4 4 4 4 4 4 8 9 27 8 9 27 5 3 3 5 3 3 -1 -1 -1 -2 -2 -2 179.7819 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.7833 179.9877 186.6082 176.2172 179.9932 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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 9 9 9 12 12 12 13 13 13 2 2 2 12 12 12 13 13 13 1 1 1 10 10 10 11 11 11 2 2 2 2 20 20 20 20 21 21 21 21 2 2 2 20 20 20 21 21 21 3 3 3 8 8 8 26 26 26 27 27 27 6 6 6 24 24 24 25 25 25 5 5 5 9 9 9 26 26 26 27 27 27 3 3 3 8 8 8 26 26 26 27 27 27 4 4 4 24 24 24 25 25 25 5 5 5 16 16 16 17 17 17 6 6 6 14 14 14 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 10 11 3 10 11 3 10 11 4 18 19 4 18 19 4 18 19 4 20 21 4 20 21 4 20 21 5 9 26 27 5 9 26 27 5 9 26 27 7 22 23 7 22 23 7 22 23 6 24 25 6 24 25 6 24 25 6 24 25 1 18 19 1 18 19 1 18 19 7 22 23 7 22 23 7 22 23 7 22 23 1 18 19 1 18 19 1 18 19 1 18 19 7 16 17 7 16 17 7 16 17 8 14 15 8 14 15 8 14 15 4 22 23 4 22 23 4 22 23 55.6393 178.9097 -61.242 179.7109 -57.0187 62.8296 -60.7101 62.5602 -177.5914 -40.829 -160.8136 81.144 -163.9052 76.1102 -41.9322 77.2286 -42.756 -160.7984 -42.6154 72.9787 -168.8655 -164.5077 -48.9136 69.2421 76.1814 -168.2245 -50.0687 -167.6938 16.089 -75.1742 104.8326 74.4417 -101.7756 166.9613 -13.0319 -44.197 139.5858 48.3226 -131.6706 -152.7035 -26.9061 90.7697 90.7768 -143.4258 -25.7501 -26.8849 98.9125 -143.4118 -159.6837 -40.632 78.5124 13.7081 132.7598 -108.0958 106.6639 -134.2843 -15.14 -73.3494 45.7023 164.8466 -145.4188 -27.4539 91.9645 -27.4529 90.5119 -150.0696 91.9632 -150.0719 -30.6535 16.102 139.5796 -101.7708 -167.6811 -44.2035 74.4462 -75.2067 48.2709 166.9206 104.7864 -131.7359 -13.0863 13.716 132.7672 -108.0875 -159.6756 -40.6243 78.5209 106.6757 -134.273 -15.1278 -73.3109 45.7404 164.8856 -40.8291 -163.9089 77.2256 -160.808 76.1122 -42.7533 81.1323 -41.9474 -160.8129 55.6523 -61.2276 178.9195 179.7286 62.8487 -57.0041 -60.6941 -177.574 62.5732 -42.632 -168.8596 72.9988 76.1655 -50.0621 -168.2036 -164.5228 69.2496 -48.892 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00070 0.00109 0.00197 0.00291 0.00487 0.00528 0.00975 0.01021 0.01273 0.01841 0.01893 0.01906 0.02115 0.02349 0.02477 0.02634 0.02704 0.02764 0.02954 0.03073 0.03149 0.03188 0.03287 0.03723 0.03743 0.03768 0.03925 0.04089 0.04272 0.04546 0.05442 0.05529 0.05534 0.05700 0.05880 0.05940 0.06045 0.06404 0.06947 0.07001 0.07477 0.07605 0.08128 0.08699 0.10206 0.10469 0.10592 0.11365 0.13552 0.13776 0.15810 0.19215 0.19283 0.26845 0.27024 0.29531 0.29748 0.30000 0.30132 0.32788 0.32792 0.32962 0.32968 0.33684 0.33689 0.33865 0.33921 0.42139 0.42287 0.44097 0.44114 0.44653 0.44666 0.45144 0.45150 Angle between quadratic step and forces= 61.72 degrees. 1 2 0.00052508 0.00000017 0.00000017 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.85524 2.79647 2.07729 2.07482 2.78983 2.07913 2.07468 4.08642 1.93606 1.92009 4.10148 4.08650 4.10126 3.14596 4.89721 2.79640 1.92591 1.92286 2.85520 2.07729 2.07484 2.78993 2.07468 2.07913 1.92009 1.93604 1.92591 1.92288 1.89623 1.93424 1.91131 1.96328 1.86463 1.89248 1.88191 1.92526 1.92484 1.96442 1.87299 1.89387 1.91693 1.90842 1.91112 1.84528 1.99445 1.88507 1.75298 1.38483 1.62748 1.51390 1.38481 1.60370 1.53781 1.75307 1.62756 1.51425 1.60291 1.53876 1.91082 1.91911 1.93046 1.89281 1.92588 1.88425 1.89624 1.96334 1.86460 1.93426 1.91128 1.89246 1.88185 1.92489 1.92529 1.87297 1.96439 1.89390 1.91684 1.99424 1.84592 1.91103 1.90828 1.88498 1.91086 1.89273 1.92574 1.91921 1.93067 1.88411 3.13779 3.13781 3.14138 3.25693 3.07557 3.14147 0.97109 3.12256 -1.06887 3.13655 -0.99516 1.09658 -1.05959 1.09188 -3.09956 -0.71260 -2.80673 1.41623 -2.86069 1.32837 -0.73186 1.34789 -0.74623 -2.80646 -0.74378 1.27372 -2.94726 -2.87120 -0.85370 1.20850 1.32962 -2.93607 -0.87386 -2.92681 0.28081 -1.31204 1.82967 1.29925 -1.77632 2.91402 -0.22745 -0.77138 2.43623 0.84339 -2.29809 -2.66518 -0.46960 1.58423 1.58435 -2.50325 -0.44942 -0.46923 1.72635 -2.50301 -2.78701 -0.70916 1.37030 0.23925 2.31710 -1.88663 1.86164 -2.34370 -0.26424 -1.28019 0.79766 2.87712 -2.53804 -0.47916 1.60508 -0.47914 1.57973 -2.61921 1.60506 -2.61925 -0.53500 0.28103 2.43612 -1.77623 -2.92659 -0.77150 1.29933 -1.31261 0.84249 2.91331 1.82887 -2.29923 -0.22840 0.23939 2.31723 -1.88648 -2.78686 -0.70903 1.37045 1.86184 -2.34351 -0.26403 -1.27952 0.79832 2.87780 -0.71260 -2.86075 1.34784 -2.80663 1.32841 -0.74619 1.41603 -0.73212 -2.80672 0.97132 -1.06862 3.12274 3.13686 1.09692 -0.99491 -1.05931 -3.09925 1.09211 -0.74407 -2.94716 1.27407 1.32934 -0.87375 -2.93571 -2.87146 1.20863 -0.85333 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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1.86181 -2.34381 -0.26437 -1.27984 0.79772 2.87716 -2.53811 -0.47969 1.60451 -0.47962 1.57881 -2.62018 1.60459 -2.62017 -0.53597 0.28087 2.43595 -1.77647 -2.92721 -0.77213 1.29864 -1.31248 0.84260 2.91337 1.82913 -2.29898 -0.22821 0.23941 2.31689 -1.88683 -2.78714 -0.70966 1.36981 1.86144 -2.34426 -0.26480 -1.28009 0.79739 2.87686 -0.71267 -2.86080 1.34781 -2.80605 1.32901 -0.74558 1.41661 -0.73152 -2.80610 0.97122 -1.06869 3.12267 3.13671 1.09680 -0.99502 -1.05944 -3.09935 1.09202 -0.74389 -2.94685 1.27424 1.32949 -0.87347 -2.93557 -2.87134 1.20889 -0.85320 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.003023 0.000525 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.505318e-08 0.000000 1.510926 0.000000 2.414137 1.476316 0.000000 3.007078 3.003637 2.162439 0.000000 5.017877 4.649667 3.329783 2.170409 0.000000 5.934949 5.851648 4.622853 3.007120 1.479789 0.000000 5.851671 5.993467 5.031460 3.003624 2.429471 1.510909 0.000000 4.622937 5.031587 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0.000000 4.735977 5.344681 4.650160 2.632433 3.246414 2.716577 2.056923 1.024510 3.525863 6.315973 5.677559 5.579444 4.686058 2.933659 2.383686 3.705618 2.529025 3.219110 3.999781 4.784971 5.312479 1.650883 0.000000 5.192292 4.727622 3.288843 2.694305 1.019148 2.045239 3.289586 3.561736 4.763226 5.401586 5.124321 6.281835 5.114134 3.666690 4.146763 2.536885 2.245573 5.175435 5.377539 3.218433 3.283398 4.491548 3.836935 0.000000 5.481079 4.904877 3.626464 2.701966 1.017534 2.066916 2.811652 3.348451 4.818937 5.724942 4.944447 6.490313 5.720454 2.670338 3.785433 2.362448 2.921900 5.377465 5.138378 3.999055 3.415169 4.049325 4.017014 1.647290 0.000000 3.664825 3.333826 2.802766 1.664769 2.778467 3.665690 3.334287 2.802903 2.777339 4.380809 3.019523 4.446240 4.324666 3.019859 4.381159 4.447342 4.325295 3.539076 2.698749 3.654068 2.953955 2.953577 3.654416 3.540109 2.699933 0.000000 3.638777 4.097840 3.279418 2.591490 3.324986 3.637663 4.097761 3.280045 3.326517 4.718686 4.906204 4.627217 3.044498 4.905924 4.718936 4.625825 3.043249 3.177053 4.284845 2.819891 4.081287 4.082337 2.821506 3.174753 4.283275 4.256259 0.000000 C4H17ClN4Os 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 0 329.75260000000003 AuxInfo=1/1/N:1,2,9,3;6,7,5,8;27;4;26/E:2*(1,2)(3,4);;;/rA:27CCN4OsN4CCN4N4HHHHHHHHHHHHHHHHHCl/rB:s1;s2;s3;s4;s5;s6;s4s7;s1s4;s2;s2;s1;s1;s7;s7;s6;s6;s9;s9;s3;s3;s8;s8;s5;s5;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2785654 0.6004888 0.5602927 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= 5460 NPrTT= 23030 LenC2= 5242 LenP2D= 15857. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 262 RedAO= T EigKep= 2.64D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 76. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 276 276 276 276 276 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -932.336907411613 -932.336907412 1 8.691014030434e+02 -3.894685986136e+03 1.231304420291e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=604501979. IVT= 237811 IEndB= 237811 NGot= 2147483648 MDV= 1553724007 LenX= 1553724007 LenY= 1553646837 Requested convergence on RMS density matrix=1.00D-08 within 40 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2147483112 using IRadAn= 1. Defaulting to unpruned grid for atomic number 76. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=604275339. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 76. Defaulting to unpruned grid for atomic number 76. Defaulting to unpruned grid for atomic number 76. Defaulting to unpruned grid for atomic number 76. Defaulting to unpruned grid for atomic number 76. Defaulting to unpruned grid for atomic number 76. Defaulting to unpruned grid for atomic number 76. Defaulting to unpruned grid for atomic number 76. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.28D-14 1.19D-09 XBig12= 1.56D+02 5.79D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.28D-14 1.19D-09 XBig12= 2.52D+01 1.40D+00. 81 vectors produced by pass 2 Test12= 1.28D-14 1.19D-09 XBig12= 5.66D-01 1.67D-01. 81 vectors produced by pass 3 Test12= 1.28D-14 1.19D-09 XBig12= 7.60D-03 1.26D-02. 81 vectors produced by pass 4 Test12= 1.28D-14 1.19D-09 XBig12= 3.60D-05 1.24D-03. 81 vectors produced by pass 5 Test12= 1.28D-14 1.19D-09 XBig12= 9.08D-08 3.73D-05. 38 vectors produced by pass 6 Test12= 1.28D-14 1.19D-09 XBig12= 2.20D-10 1.83D-06. 3 vectors produced by pass 7 Test12= 1.28D-14 1.19D-09 XBig12= 5.24D-13 9.14D-08. 3 vectors produced by pass 8 Test12= 1.28D-14 1.19D-09 XBig12= 1.35D-15 4.33D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 530 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.309 -0.009 139.879 -4.286 -0.050 121.357 208.810 -0.007 211.390 -5.202 -0.099 179.028 (Enter /QFsoft/applic/GAUSSIAN/g09d.01_pgi11.9-ISTANBUL/g09/l716.exe) PT11091.900S 2014-05-20T08:40:13.000+02:00 -101.58764 -14.43247 -14.43243 -14.43092 -14.43089 -10.28655 -10.28655 -10.28430 -10.28428 -9.45974 -7.16654 -7.16497 -7.16474 -3.32363 -1.77370 -1.76250 -1.75726 -0.94417 -0.93918 -0.90899 -0.90724 -0.74317 -0.74009 -0.70380 -0.62322 -0.62220 -0.53493 -0.53291 -0.52791 -0.52446 -0.51421 -0.51285 -0.44303 -0.44186 -0.43472 -0.42985 -0.42692 -0.41013 -0.36921 -0.36828 -0.35158 -0.34710 -0.30915 -0.30483 -0.27974 -0.23279 -0.23193 -0.21061 -0.12873 -0.12286 -0.11382 -0.04051 -0.02179 -0.01078 -0.00752 0.05673 0.06676 0.08587 0.08881 0.09090 0.10169 0.10688 0.11056 0.11910 0.12378 0.13044 0.14376 0.15044 0.16250 0.16649 0.16693 0.17508 0.17712 0.18576 0.20106 0.20191 0.20312 0.20875 0.22017 0.22451 0.22776 0.22886 0.23804 0.23938 0.24850 0.25940 0.26865 0.29627 0.29956 0.30374 0.36562 0.37068 0.45775 0.53013 0.53948 0.54156 0.55031 0.55284 0.55720 0.57818 0.59375 0.59690 0.60866 0.64615 0.65581 0.67637 0.69186 0.70411 0.70989 0.72957 0.74574 0.75771 0.76814 0.78737 0.80516 0.80880 0.81576 0.82328 0.82791 0.84051 0.84910 0.86289 0.87733 0.89268 0.89492 0.90119 0.91452 0.92813 0.93087 0.93743 0.95814 0.95830 0.96332 0.97790 0.97811 0.99572 1.02012 1.02135 1.02381 1.04835 1.04868 1.06068 1.07111 1.12177 1.15775 1.19751 1.20777 1.21553 1.23891 1.28668 1.30489 1.32108 1.36002 1.36058 1.40712 1.45932 1.50358 1.51960 1.53944 1.56768 1.58566 1.59076 1.64208 1.67290 1.67691 1.71756 1.75156 1.75500 1.75755 1.79797 1.83103 1.83149 1.84003 1.84172 1.87261 1.90157 1.91568 1.92409 1.92796 1.93078 1.95109 1.97116 1.97355 1.98239 2.00610 2.01228 2.02884 2.06279 2.07173 2.07671 2.08251 2.09683 2.15362 2.15792 2.23208 2.23232 2.24916 2.25826 2.27575 2.28968 2.29974 2.30717 2.32542 2.33447 2.33474 2.35313 2.35401 2.38863 2.39822 2.41961 2.43974 2.44941 2.46103 2.48082 2.50459 2.51530 2.52467 2.52582 2.52690 2.56346 2.63022 2.63088 2.65517 2.65724 2.71770 2.73247 2.75196 2.75865 2.79641 2.83659 2.84112 2.84519 2.84756 2.86315 2.89609 2.93261 2.93672 2.95289 2.96593 2.97903 2.98204 3.05356 3.25165 3.27140 3.27614 3.27705 3.31695 3.31740 3.33773 3.38347 3.41654 3.42249 3.44242 3.44440 3.48823 3.53145 3.55669 3.55859 49.35726 49.46254 49.54400 160.63461 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 C C N Os N C C N N H H H H H H H H H H H H H H H H H Cl -0.115278 -0.101500 -0.666571 -0.139944 -0.665103 -0.115222 -0.101554 -0.666588 -0.665103 0.130121 0.161207 0.129357 0.183725 0.161226 0.130107 0.129351 0.183730 0.330363 0.327875 0.331906 0.324148 0.324161 0.331881 0.330383 0.327885 -0.027095 -0.573467 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 27 C C N Os N C C N N Cl 0.197803 0.189828 -0.010517 -0.167039 -0.006835 0.197860 0.189779 -0.010546 -0.006865 -0.573467 0.00000 -3.69111686e-04 -1.52062249e+00 3.65960955e-03 1.70308600e+02 -8.52319167e-03 1.39878693e+02 -4.28587063e+00 -4.97102873e-02 1.21357006e+02 -21.2310 -21.1920 -11.6115 0.0013 0.0021 0.0028 59.2766 71.0551 84.1118 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 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 59.1630 71.0224 84.1019 111.9180 116.7177 134.6162 203.0976 214.7890 224.2547 279.9033 301.6772 314.6461 357.3388 391.8919 431.1594 467.1552 510.1778 526.5414 587.3171 623.7129 655.1830 662.8476 693.8029 701.6854 863.7816 884.3396 891.3867 894.9118 969.9899 975.1669 1010.2524 1012.5885 1017.2561 1023.3058 1068.2649 1068.5122 1090.0759 1093.1789 1126.4571 1129.4642 1274.8093 1275.5415 1291.9256 1293.5094 1323.4336 1324.8471 1376.7817 1378.8933 1421.0802 1421.8830 1456.9675 1457.4619 1459.0019 1459.0571 1613.7034 1614.8480 1619.3004 1622.9797 1868.8454 3016.3490 3016.6204 3025.8245 3026.7239 3081.2872 3081.3628 3097.6474 3097.6910 3420.5886 3425.9836 3482.2286 3482.7432 3566.2898 3566.7083 3569.6970 3570.1871 4.4359 3.1075 8.2882 4.2096 2.4836 2.3257 3.6220 7.0123 4.1756 3.9614 2.0357 1.6808 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(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) 0 1-A -932.3369074 2.728E-9 7.757E-6 0.2390401 0.2523769 C01 [X(C4H17Cl1N4Os1)] 0.0005308 -1.520458 0.0226622 0.4648743 0.0176675 -0.0316522 0.0657834 0.1239609 -0.0518877 -0.1859232 -0.0323185 0.2163775 0.4974029 -0.012425 0.0134776 -0.0315772 0.1997911 -0.0488081 0.2038085 -0.0641456 0.1826126 -0.3790928 0.0631707 0.0201489 0.1012382 -0.0441289 -0.0078382 0.0466565 0.0005282 -0.2039711 -0.1410665 0.0001891 0.0558478 0.0008445 0.5137164 -0.0137832 0.0990896 -0.0140441 -0.4312269 -0.3977716 -0.0119646 -0.0499011 0.0743907 -0.0333608 -0.0206861 -0.0873824 -0.0292688 -0.2189061 0.4650524 -0.0184871 -0.0311823 -0.0709721 0.1262549 0.0544009 -0.1841375 0.0347368 0.2140782 0.497321 0.012893 0.0130827 0.0372484 0.2029687 0.0482532 0.2027924 0.0636511 0.1796155 -0.3788068 -0.0627244 0.0217032 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