Gaussian 09 GINC-KIMIK2069 CBGUSER 000066511 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 358.3038999999999 0 1 AuxInfo=1/0/N:22,21,20,19,16,15,18,17,13,14,12,4,5,7,10,11,6,8,9,1,3,2/E:(12,13)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,15.1,16.1,18.1,19.1/rA:29SSSO1O1OOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;s1;s2;s3;s2;s2;s3;s3;s1;;s12s13;s1s13;s13;s2s14;s3s16;s17s18;s15;s16;s20s21;s12;s19;s20;s21;s22;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18677.inp" -scrdir="/scratch/" chk=000066511.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000066511 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 32 32 32 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 R31 1 1 1 1 2 2 2 2 3 3 3 3 6 7 12 12 13 13 13 14 15 16 16 17 18 19 20 20 21 21 22 4 5 12 15 6 8 9 17 7 10 11 18 28 29 14 23 14 15 16 17 20 18 21 19 19 24 22 25 22 26 27 1.4471 1.4473 1.7559 1.7431 1.6353 1.4561 1.455 1.7447 1.6334 1.4537 1.4528 1.7524 0.9861 0.9861 1.4475 1.0292 1.3814 1.3736 1.396 1.3843 1.3775 1.4081 1.411 1.4024 1.4086 1.0859 1.4 1.0835 1.411 1.0845 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 12 6 6 6 8 8 9 7 7 7 10 10 11 2 3 1 1 14 14 14 15 12 12 13 1 1 13 13 13 18 2 2 14 3 3 16 17 17 18 15 15 22 16 16 22 20 20 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 6 7 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 12 15 12 15 15 8 9 17 9 17 17 10 11 18 11 18 18 28 29 14 23 23 15 16 16 13 17 17 13 20 20 18 21 21 14 19 19 16 19 19 18 24 24 22 25 25 22 26 26 21 27 27 123.3073 109.8005 108.071 109.6743 107.9488 94.0311 106.9116 108.0443 105.2703 120.5993 108.0461 106.9976 107.1324 108.2603 105.0073 120.9181 107.7589 106.7085 115.368 115.4093 106.5249 115.9526 111.4989 114.5168 123.49 121.9895 114.811 125.0966 120.0882 110.0806 127.4459 122.4661 116.5235 116.6733 126.8028 121.7929 119.8275 118.3796 121.6902 117.9483 120.3611 121.1565 119.1207 119.7225 117.1556 121.9282 120.9161 120.5585 122.4227 116.9934 121.1562 119.5092 119.3337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 4 4 5 5 15 15 4 4 5 5 12 12 8 9 17 6 6 8 8 9 9 10 11 18 7 7 10 10 11 11 1 1 23 23 15 15 16 16 14 14 16 16 14 14 15 15 12 12 13 13 1 1 13 13 13 13 21 21 13 13 18 18 2 2 14 14 3 3 16 16 15 15 25 25 16 16 26 26 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 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 12 12 12 12 12 12 15 15 15 15 15 15 6 6 6 17 17 17 17 17 17 7 7 7 18 18 18 18 18 18 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 14 23 14 23 14 23 13 20 13 20 13 20 28 28 28 14 19 14 19 14 19 29 29 29 16 19 16 19 16 19 13 17 13 17 12 17 12 17 1 20 1 20 18 21 18 21 2 19 2 19 22 25 22 25 3 19 3 19 22 26 22 26 18 24 18 24 17 24 17 24 21 27 21 27 20 27 20 27 -112.4986 122.7829 109.0368 -15.6817 -1.6514 -126.3699 114.0801 -66.8962 -110.4511 68.5725 1.7341 -179.2423 -53.4274 175.3786 61.3215 70.1018 -109.9989 -175.9385 3.9607 -44.683 135.2162 -52.9444 175.151 61.4544 69.7675 -110.0023 -176.2722 3.958 -45.0148 135.2154 1.2455 -179.5088 128.6528 -52.1015 0.0096 -179.2772 179.3212 0.0344 -1.2951 179.6236 179.3818 0.3005 0.2551 -179.5565 179.5167 -0.295 0.4002 -179.5004 179.609 -0.2916 -179.0716 0.8412 -0.1585 179.7543 179.9519 -0.2838 -0.2583 179.506 0.1705 178.2806 -179.6191 -1.5089 -179.6451 0.1786 0.2575 -179.9188 179.8091 -0.0136 0.0361 -179.7865 0.0346 -179.6243 -179.8792 0.462 -0.047 179.6125 -178.2567 1.4027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 174 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= 12561 NPrTT= 63315 LenC2= 10594 LenP2D= 33056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.66D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00209 0.00406 0.00802 0.00894 0.01000 0.01609 0.01708 0.01777 0.01907 0.01954 0.01980 0.02000 0.02018 0.02046 0.02111 0.02225 0.02278 0.02665 0.03096 0.08974 0.09399 0.10065 0.10539 0.10798 0.12580 0.13059 0.13322 0.13572 0.14516 0.15436 0.15985 0.15999 0.16006 0.16034 0.16133 0.16431 0.16664 0.19002 0.19806 0.21630 0.22207 0.22921 0.23612 0.24103 0.24735 0.25018 0.25067 0.25484 0.26473 0.29372 0.30010 0.30426 0.33037 0.33813 0.35146 0.35306 0.35478 0.35592 0.37175 0.38416 0.41276 0.42523 0.43284 0.43596 0.44421 0.44919 0.45112 0.46174 0.46552 0.47333 0.48894 0.50087 0.50234 0.51791 0.57186 0.90208 0.91378 0.93667 0.95675 0.96769 RFO step: Lambda=-7.64672523D-08. 1 2 0.00075657 0.00000055 0.00000053 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 3.04953 3.04893 3.61695 3.58404 3.49233 3.04639 3.08025 3.48824 3.51054 3.05243 3.06037 3.52018 1.89387 1.89317 2.57326 1.95224 2.74645 2.65825 2.70276 2.66477 2.62184 2.71631 2.70850 2.67676 2.62403 2.07426 2.70553 2.06628 2.65155 2.06622 2.06787 2.07701 1.91587 1.97455 1.91784 1.97455 1.52427 1.89703 1.89815 1.67674 2.10501 1.95701 1.88096 1.92157 1.87584 1.66002 2.10049 1.89907 1.95555 1.89053 1.88323 1.96090 2.17212 2.14793 2.02802 2.15802 2.09714 1.99196 2.26102 2.03015 1.91961 2.20237 2.16120 2.01170 2.04248 2.22901 2.08513 2.06620 2.13169 2.11714 2.01687 2.14916 2.08561 2.09886 2.09868 2.02538 2.14404 2.11376 2.10768 2.08250 2.09291 2.13247 2.06980 2.08091 -1.98568 1.08580 1.98178 -1.22992 -0.00205 3.06943 1.92498 -1.21634 -1.93039 1.21147 -0.00163 3.14023 0.97539 -1.34665 2.99719 1.69796 -1.42464 -2.61254 0.54805 -0.25577 2.90482 1.17529 -1.14229 3.13309 1.28201 -1.85494 -3.02440 0.12184 -0.65871 2.48753 0.00520 3.13461 -3.06740 0.06201 -0.00685 -3.13796 3.13515 0.00404 0.00494 -3.13691 -3.13704 0.00429 -0.00862 3.13569 3.13339 -0.00548 0.03610 -3.12523 -3.11790 0.00396 3.14038 -0.00065 -0.00091 3.14125 -3.13084 0.00574 0.00769 -3.13891 0.00367 -3.12353 -3.13482 0.02117 3.11531 -0.03372 -0.00675 3.12741 3.13843 0.00427 0.00158 -3.13258 -0.00102 3.13955 3.14001 -0.00260 -0.00045 -3.14101 3.12667 -0.01389 0.00005 -0.00002 -0.00001 -0.00006 0.00012 -0.00012 -0.00005 -0.00001 -0.00003 -0.00004 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00002 0.00003 -0.00023 0.00031 -0.00013 -0.00010 0.00009 0.00004 -0.00004 0.00011 -0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00012 -0.00006 0.00003 0.00001 -0.00001 -0.00008 0.00001 -0.00003 0.00006 -0.00002 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00011 -0.00019 0.00016 0.00012 0.00003 -0.00028 0.00013 0.00005 0.00007 0.00011 -0.00009 0.00011 0.00001 -0.00021 -0.00015 0.00000 0.00024 -0.00032 -0.00001 -0.00009 0.00016 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00004 -0.00006 0.00003 -0.00010 0.00007 0.00003 -0.00002 -0.00001 -0.00006 -0.00005 0.00011 0.00001 -0.00001 0.00000 -0.00009 0.00003 0.00006 -0.00005 0.00003 0.00003 0.00002 -0.00004 0.00003 0.00000 0.00002 -0.00003 0.00018 0.00087 0.00013 0.00082 -0.00002 0.00066 -0.00033 -0.00021 -0.00041 -0.00028 -0.00020 -0.00008 -0.00234 -0.00232 -0.00228 0.00020 0.00017 -0.00006 -0.00009 0.00006 0.00003 0.00123 0.00134 0.00116 0.00016 0.00049 0.00018 0.00052 0.00018 0.00052 0.00024 0.00021 -0.00044 -0.00048 -0.00043 -0.00040 -0.00019 -0.00016 0.00039 0.00027 0.00016 0.00004 -0.00005 -0.00035 0.00020 -0.00010 0.00033 0.00036 0.00030 0.00032 -0.00013 -0.00027 0.00001 -0.00013 0.00047 0.00011 0.00081 0.00045 0.00012 0.00011 -0.00023 -0.00023 -0.00025 -0.00012 -0.00027 -0.00014 -0.00030 -0.00044 0.00004 -0.00009 0.00001 -0.00007 0.00015 0.00007 -0.00007 0.00000 -0.00007 0.00001 0.00002 -0.00003 0.00002 -0.00012 0.00024 -0.00006 -0.00005 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00006 0.00000 0.00004 0.00003 -0.00001 0.00000 0.00001 0.00004 0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00005 0.00000 -0.00003 0.00002 0.00003 -0.00004 0.00008 -0.00005 -0.00004 0.00004 0.00003 0.00001 0.00001 -0.00005 -0.00008 0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00003 0.00001 -0.00004 -0.00002 -0.00001 0.00003 0.00001 0.00003 -0.00005 0.00004 -0.00003 -0.00001 0.00005 -0.00001 -0.00004 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00022 0.00019 0.00024 0.00021 0.00019 0.00016 -0.00006 0.00001 -0.00007 0.00000 -0.00005 0.00002 -0.00053 -0.00048 -0.00044 0.00028 0.00036 0.00029 0.00037 0.00025 0.00033 0.00019 0.00018 0.00020 0.00024 0.00018 0.00021 0.00015 0.00019 0.00013 -0.00028 0.00002 -0.00026 0.00004 0.00026 0.00000 0.00011 -0.00015 -0.00010 -0.00016 0.00004 -0.00002 0.00007 0.00027 -0.00008 0.00012 -0.00019 -0.00027 0.00011 0.00003 -0.00010 -0.00005 -0.00002 0.00003 0.00006 0.00012 -0.00016 -0.00010 -0.00018 -0.00006 0.00005 0.00017 0.00007 -0.00011 0.00015 -0.00003 -0.00018 0.00001 -0.00024 -0.00005 -0.00004 0.00003 -0.00009 -0.00001 0.00014 0.00007 0.00002 -0.00005 0.00010 -0.00001 0.00005 -0.00035 0.00054 -0.00020 -0.00015 0.00008 0.00003 -0.00008 0.00011 0.00000 0.00003 0.00001 -0.00003 -0.00001 -0.00007 -0.00003 0.00002 0.00002 0.00000 -0.00004 0.00002 -0.00004 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00012 -0.00022 0.00017 0.00017 0.00003 -0.00031 0.00016 0.00008 0.00004 0.00019 -0.00014 0.00007 0.00005 -0.00018 -0.00014 0.00000 0.00020 -0.00040 0.00000 -0.00008 0.00016 -0.00004 -0.00002 0.00002 0.00000 0.00001 0.00004 -0.00005 0.00006 -0.00009 0.00003 0.00001 -0.00003 0.00002 -0.00004 -0.00002 0.00006 0.00005 -0.00005 -0.00001 -0.00004 0.00002 0.00002 -0.00003 0.00000 0.00002 0.00002 -0.00004 0.00002 0.00000 0.00003 -0.00003 0.00040 0.00106 0.00038 0.00103 0.00017 0.00083 -0.00039 -0.00020 -0.00047 -0.00028 -0.00025 -0.00006 -0.00287 -0.00280 -0.00272 0.00048 0.00053 0.00022 0.00028 0.00031 0.00036 0.00142 0.00151 0.00136 0.00039 0.00067 0.00039 0.00067 0.00037 0.00065 -0.00004 0.00022 -0.00070 -0.00043 -0.00017 -0.00040 -0.00008 -0.00031 0.00030 0.00011 0.00020 0.00001 0.00002 -0.00008 0.00012 0.00002 0.00014 0.00008 0.00041 0.00035 -0.00023 -0.00032 -0.00001 -0.00010 0.00054 0.00024 0.00065 0.00035 -0.00006 0.00005 -0.00018 -0.00006 -0.00018 -0.00023 -0.00012 -0.00017 -0.00048 -0.00043 -0.00019 -0.00015 -0.00003 -0.00004 0.00006 0.00006 0.00007 0.00007 -0.00005 -0.00004 3.04962 3.04892 3.61700 3.58369 3.49288 3.04619 3.08010 3.48833 3.51057 3.05235 3.06048 3.52018 1.89390 1.89318 2.57323 1.95223 2.74638 2.65822 2.70278 2.66479 2.62185 2.71627 2.70853 2.67673 2.62406 2.07425 2.70553 2.06627 2.65155 2.06624 2.06787 2.07700 1.91575 1.97433 1.91802 1.97472 1.52431 1.89672 1.89831 1.67682 2.10504 1.95720 1.88082 1.92163 1.87589 1.65984 2.10035 1.89907 1.95574 1.89013 1.88323 1.96082 2.17228 2.14789 2.02800 2.15804 2.09715 1.99197 2.26106 2.03010 1.91967 2.20228 2.16124 2.01171 2.04244 2.22903 2.08509 2.06618 2.13175 2.11720 2.01682 2.14916 2.08557 2.09888 2.09870 2.02536 2.14405 2.11378 2.10770 2.08246 2.09293 2.13247 2.06982 2.08089 -1.98527 1.08686 1.98216 -1.22889 -0.00189 3.07025 1.92459 -1.21654 -1.93087 1.21119 -0.00188 3.14018 0.97251 -1.34945 2.99448 1.69844 -1.42410 -2.61232 0.54833 -0.25546 2.90519 1.17670 -1.14078 3.13445 1.28240 -1.85427 -3.02401 0.12251 -0.65834 2.48818 0.00516 3.13484 -3.06810 0.06157 -0.00702 -3.13836 3.13507 0.00373 0.00524 -3.13681 -3.13684 0.00430 -0.00860 3.13561 3.13352 -0.00546 0.03624 -3.12515 -3.11748 0.00431 3.14015 -0.00097 -0.00092 3.14115 -3.13030 0.00598 0.00834 -3.13856 0.00361 -3.12348 -3.13499 0.02110 3.11513 -0.03394 -0.00687 3.12724 3.13795 0.00384 0.00139 -3.13272 -0.00106 3.13951 3.14007 -0.00255 -0.00038 -3.14094 3.12662 -0.01394 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000017 0.005186 0.000757 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.129558e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 2 2 2 3 3 3 3 6 7 12 12 13 13 13 14 15 16 16 17 18 19 20 20 21 21 22 4 5 12 15 6 8 9 17 7 10 11 18 28 29 14 23 14 15 16 17 20 18 21 19 19 24 22 25 22 26 27 1.6137 1.6134 1.914 1.8966 1.8481 1.6121 1.63 1.8459 1.8577 1.6153 1.6195 1.8628 1.0022 1.0018 1.3617 1.0331 1.4534 1.4067 1.4302 1.4101 1.3874 1.4374 1.4333 1.4165 1.3886 1.0977 1.4317 1.0934 1.4031 1.0934 1.0943 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 12 6 6 6 8 8 9 7 7 7 10 10 11 2 3 1 1 14 14 14 15 12 12 13 1 1 13 13 13 18 2 2 14 3 3 16 17 17 18 15 15 22 16 16 22 20 20 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 6 7 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 12 15 12 15 15 8 9 17 9 17 17 10 11 18 11 18 18 28 29 14 23 23 15 16 16 13 17 17 13 20 20 18 21 21 14 19 19 16 19 19 18 24 24 22 25 25 22 26 26 21 27 27 119.004 109.7712 113.1334 109.8843 113.1335 87.3345 108.692 108.7562 96.07 120.6079 112.1283 107.7712 110.0976 107.4775 95.112 120.3493 108.8086 112.0445 108.3191 107.9012 112.3513 124.4534 123.0672 116.197 123.6455 120.1576 114.1307 129.5471 116.3189 109.9854 126.1868 123.8278 115.2618 117.0252 127.7128 119.4692 118.3846 122.1368 121.3034 115.5581 123.1379 119.4968 120.256 120.2458 116.0459 122.8446 121.1095 120.7612 119.3187 119.915 122.1816 118.5907 119.2276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 4 4 5 5 15 15 4 4 5 5 12 12 8 9 17 6 6 8 8 9 9 10 11 18 7 7 10 10 11 11 1 1 23 23 15 15 16 16 14 14 16 16 14 14 15 15 12 12 13 13 1 1 13 13 13 13 21 21 13 13 18 18 2 2 14 14 3 3 16 16 15 15 25 25 16 16 26 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 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 12 12 12 12 12 12 15 15 15 15 15 15 6 6 6 17 17 17 17 17 17 7 7 7 18 18 18 18 18 18 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 14 23 14 23 14 23 13 20 13 20 13 20 28 28 28 14 19 14 19 14 19 29 29 29 16 19 16 19 16 19 13 17 13 17 12 17 12 17 1 20 1 20 18 21 18 21 2 19 2 19 22 25 22 25 3 19 3 19 22 26 22 26 18 24 18 24 17 24 17 24 21 27 21 27 20 27 20 -113.771 62.2118 113.5478 -70.4694 -0.1177 175.8651 110.2933 -69.6913 -110.6033 69.4121 -0.0932 179.9222 55.8855 -77.1572 171.7266 97.2859 -81.6256 -149.6877 31.4008 -14.6544 166.4341 67.3389 -65.4486 179.5127 73.4535 -106.2801 -173.2853 6.981 -37.7411 142.5252 0.2982 179.6001 -175.7492 3.5527 -0.3925 -179.7919 179.6308 0.2314 0.2831 -179.7319 -179.7393 0.2457 -0.494 179.6616 179.5302 -0.3142 2.0685 -179.0624 -178.6423 0.2268 179.9306 -0.037 -0.052 179.9804 -179.384 0.3291 0.4408 -179.8462 0.2103 -178.9652 -179.6117 1.2127 178.4942 -1.9318 -0.3866 179.1873 179.8188 0.2449 0.0906 -179.4834 -0.0587 179.8827 179.9095 -0.1491 -0.0256 -179.9667 179.145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 358.3038999999999 AuxInfo=1/0/N:22,21,20,19,16,15,18,17,13,14,12,4,5,7,10,11,6,8,9,1,3,2/E:(12,13)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,15.1,16.1,18.1,19.1/rA:29SSSO1O1OOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;s1;s2;s3;s2;s2;s3;s3;s1;;s12s13;s1s13;s13;s2s14;s3s16;s17s18;s15;s16;s20s21;s12;s19;s20;s21;s22;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.876149 0.000000 6.589593 5.423796 0.000000 1.447112 5.606303 7.380564 0.000000 1.447321 5.578639 7.335314 2.547372 0.000000 5.033047 1.635310 6.257715 6.000286 5.311578 0.000000 7.051188 6.248500 1.633377 7.559014 8.000746 7.342342 0.000000 6.233675 1.456095 5.285731 6.949326 6.951815 2.485920 6.124090 0.000000 4.637498 1.455024 6.404423 5.033971 5.490292 2.503077 6.968719 2.528681 0.000000 7.467522 5.257888 1.453687 8.285013 8.208104 6.106675 2.485968 4.737874 6.369179 0.000000 6.897696 6.409839 1.452832 7.800582 7.429839 6.984979 2.503146 6.399534 7.441397 2.528682 0.000000 1.755861 3.149939 5.982836 2.626525 2.624681 3.401385 6.597987 4.548290 2.946507 6.562328 6.560763 0.000000 2.563065 4.018507 4.027796 3.478517 3.446879 4.576888 4.583457 4.988062 4.391123 4.974138 4.411949 2.383642 0.000000 2.573776 2.739525 4.540068 3.505661 3.473507 3.323680 5.221708 3.886746 3.065723 5.133548 5.177093 1.447549 1.381370 0.000000 1.743058 5.050977 5.186546 2.587906 2.586089 5.436491 5.582441 6.180025 5.166710 6.259504 5.357322 2.559610 1.373643 2.317296 0.000000 3.913008 4.590359 2.765120 4.735421 4.699572 5.272742 3.333833 5.214223 5.211828 3.908888 3.079173 3.708621 1.396014 2.446467 2.422298 0.000000 3.930986 1.744693 4.035640 4.784170 4.747556 2.687202 4.857499 2.595791 2.577840 4.257654 4.919637 2.513130 2.396184 1.384276 3.603910 2.845858 0.000000 4.913198 4.047985 1.752371 5.750682 5.707272 4.873120 2.687203 4.304377 4.922579 2.595763 2.577874 4.230579 2.384766 2.789125 3.668303 1.408065 2.448402 0.000000 4.912844 2.728469 2.714503 5.763267 5.719738 3.679033 3.663355 2.899546 3.747307 2.860793 3.735292 3.762966 2.743643 2.393383 4.114084 2.443693 1.402373 1.408559 0.000000 2.802746 6.351177 5.465748 3.329498 3.339445 6.741723 5.683955 7.393462 6.508015 6.730445 5.361382 3.925065 2.411588 3.614927 1.377475 2.852722 4.799541 4.255769 5.042557 0.000000 4.485761 5.995852 3.194400 5.180279 5.154581 6.618775 3.433314 6.608976 6.553951 4.583332 3.005813 4.758710 2.389171 3.689849 2.758780 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18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 0.74092 1.22754 0.97551 1.00550 1.14558 0.44299 1.80062 1.79769 1.80118 0.20803 0.20918 0.20676 0.75713 0.71968 0.76900 0.43034 0.51766 0.21301 0.74092 1.22756 0.97503 1.00619 1.16285 0.35903 1.80051 1.80038 1.79782 0.20694 0.20792 0.20846 0.76384 0.75792 0.72215 0.28712 0.41065 0.38848 0.74092 1.22756 0.97503 1.00619 1.16181 0.36269 1.80030 1.80065 1.79776 0.20808 0.20689 0.20849 0.75689 0.76403 0.72107 0.44242 0.25254 0.38711 1.13260 0.85896 0.96711 1.01562 1.20705 1.18466 0.99693 0.40671 0.42483 0.28571 1.13258 0.85898 0.96398 1.01208 1.21015 1.19465 0.99091 0.41576 0.44500 0.28851 1.13234 0.85942 0.93956 0.94395 1.17149 1.31806 0.97594 0.44892 0.55460 0.23580 1.13233 0.85943 0.93944 0.94445 1.29332 1.20173 0.97152 0.53876 0.46078 0.23198 1.13257 0.85899 0.96363 1.00591 1.05493 1.12417 1.21984 0.33244 0.38000 0.44845 1.13262 0.85894 0.96867 1.01921 1.08513 1.25604 1.04289 0.33335 0.45451 0.32477 1.13256 0.85900 0.96277 1.00572 1.19469 0.98533 1.22304 0.43317 0.28113 0.44944 1.13258 0.85899 0.96393 1.02217 1.25021 1.09706 1.04761 0.45293 0.35029 0.32984 1.15942 0.83066 0.82724 0.92790 0.93488 0.96014 1.14270 0.16922 0.21282 0.45039 1.17411 0.81358 0.75398 0.37865 0.95054 0.93396 0.83005 -0.24733 -0.07109 0.21966 1.17432 0.81366 0.76336 0.36342 0.83758 0.97023 0.78912 -0.09372 -0.19391 0.15768 1.17412 0.81363 0.74706 0.53058 0.87945 0.96928 0.86070 -0.07025 0.03361 0.22557 1.17425 0.81369 0.75918 0.38361 0.92242 0.94596 0.78510 -0.50857 -0.13312 0.17213 1.17411 0.81378 0.72971 0.63749 0.93608 0.87144 0.89599 0.20408 -0.04553 0.27682 1.17417 0.81372 0.73088 0.64525 0.85686 0.94130 0.87695 -0.04177 0.29362 0.27568 1.17435 0.81388 0.74933 0.60417 0.93172 0.96255 0.72505 0.01757 0.08046 0.19391 1.17434 0.81401 0.75750 0.54529 0.94920 0.94217 0.74205 0.08446 0.06675 0.18996 1.17436 0.81394 0.75648 0.58327 0.97937 0.90809 0.73261 0.19949 0.01968 0.20618 1.17441 0.81405 0.76049 0.53575 0.91406 0.96173 0.73410 -0.03782 0.14210 0.22950 0.47826 0.15276 0.50137 0.15472 0.51351 0.20147 0.51077 0.18378 0.51476 0.22399 0.46766 0.12405 0.46755 0.12391 -1.1297 -3.9486 -1.0125 4.2300 -191.2205 -154.1136 -148.4824 1.2240 -16.1850 -11.4049 -26.6150 10.4919 16.1231 1.2240 -16.1850 -11.4049 22.4299 -212.8929 1.1560 -3.2458 3.2021 28.3658 -37.5388 18.0915 -34.4801 -11.1195 -6074.4087 -4074.3913 -435.6864 102.8187 -148.5952 -46.3127 -96.0657 -62.2721 -48.3952 -1726.4932 -1030.2736 -757.0421 -7.7088 -15.7803 1.0229 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 0 358.3038999999999 AuxInfo=1/0/N:22,21,20,19,16,15,18,17,13,14,12,4,5,7,10,11,6,8,9,1,3,2/E:(12,13)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,15.1,16.1,18.1,19.1/rA:29SSSO1O1OOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;s1;s2;s3;s2;s2;s3;s3;s1;;s12s13;s1s13;s13;s2s14;s3s16;s17s18;s15;s16;s20s21;s12;s19;s20;s21;s22;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.138131 0.000000 6.892443 5.540941 0.000000 1.613741 5.933391 7.818025 0.000000 1.613422 5.917371 7.835835 2.780674 0.000000 5.748717 1.848062 5.854278 6.881339 6.085264 0.000000 7.156620 6.242605 1.857697 7.730959 8.361557 7.015959 0.000000 6.554931 1.612079 5.607992 7.190779 7.467917 2.814906 6.157611 0.000000 4.583844 1.629996 6.854975 5.132879 5.302328 2.830089 7.367354 2.816294 0.000000 7.887106 5.378842 1.615276 8.834657 8.797631 5.562321 2.849974 5.065821 6.891559 0.000000 7.372207 6.790582 1.619480 8.407114 8.116752 6.835753 2.807284 7.052135 8.038723 2.806298 0.000000 1.914009 3.233938 6.065826 2.890881 2.892616 3.997350 6.499984 4.683541 2.760963 6.733917 6.867591 0.000000 2.720205 4.152434 4.173426 3.791960 3.794334 4.758176 4.584560 5.262543 4.521771 5.244419 4.733783 2.363188 0.000000 2.738606 2.820802 4.710050 3.781653 3.781386 3.596816 5.230210 4.099449 3.074644 5.390925 5.572924 1.361709 1.453360 0.000000 1.896593 5.247789 5.342434 2.933614 2.933359 5.813328 5.583993 6.479401 5.267151 6.553233 5.645208 2.631133 1.406686 2.428183 0.000000 4.099563 4.717064 2.884192 5.080868 5.086051 5.218518 3.367367 5.518862 5.468428 4.168425 3.346338 3.711482 1.430239 2.541890 2.458825 0.000000 4.134042 1.845899 4.103427 5.084407 5.088634 2.746657 4.791518 2.871926 2.810855 4.403061 5.234037 2.507579 2.432703 1.410136 3.697170 2.871935 0.000000 5.106430 4.109600 1.862797 6.079418 6.090050 4.586300 2.745494 4.586526 5.224868 2.831843 2.890894 4.203680 2.422068 2.850343 3.727701 1.437410 2.423111 0.000000 5.142432 2.810648 2.762253 6.101515 6.112227 3.410665 3.632582 3.222004 4.101719 3.000152 4.028676 3.774193 2.809897 2.473852 4.215863 2.485255 1.416482 1.388576 0.000000 2.937554 6.551683 5.623915 3.677422 3.675159 7.046594 5.723566 7.705555 6.648527 7.035342 5.592112 4.011371 2.465092 3.740465 1.387420 2.898809 4.893806 4.329912 5.143992 0.000000 4.671740 6.146883 3.313793 5.546326 5.548767 6.575484 3.528810 6.928632 6.828373 4.854377 3.169178 4.796374 2.441880 3.810080 2.788850 1.433279 4.301336 2.576996 3.836534 2.481625 0.000000 4.215362 6.904236 4.716743 4.970497 4.969999 7.346292 4.776153 7.866439 7.307746 6.251881 4.446086 4.900648 2.801645 4.251025 2.391466 2.465824 5.100036 3.830270 4.946586 1.431704 1.403141 0.000000 2.639690 2.911762 6.747187 3.330703 3.383641 3.745799 7.198016 4.376617 1.980915 7.226709 7.663737 1.033079 3.338731 2.111069 3.652900 4.618983 2.832552 4.910599 4.228090 5.025340 5.780360 5.931313 0.000000 6.179672 2.926485 2.841133 7.101412 7.118200 3.418884 3.789574 2.813219 4.441323 2.458884 4.253562 4.683606 3.907499 3.461991 5.313414 3.473938 2.185882 2.160663 1.097651 6.221137 4.733652 5.935442 4.982097 0.000000 3.160087 7.429442 6.689641 3.651587 3.647002 7.911520 6.719525 8.646007 7.355217 8.121329 6.568524 4.628382 3.463179 4.611068 2.183139 3.992181 5.856909 5.423039 6.205861 1.093429 3.469820 2.205229 5.587042 7.290506 0.000000 5.764181 6.800905 2.907951 6.612579 6.609283 7.165735 3.082441 7.408777 7.647013 4.514955 2.403407 5.799994 3.437703 4.715590 3.882046 2.187365 4.978600 2.853956 4.232765 3.465887 1.093399 2.166697 6.755849 4.955667 4.364298 0.000000 5.108483 7.988107 5.326916 5.746937 5.744577 8.393548 5.269037 8.915616 8.398970 6.917022 4.793017 5.957005 3.895908 5.344928 3.383697 3.451491 6.173782 4.728689 5.932361 2.178682 2.160012 1.094268 6.988529 6.875475 2.520435 2.482790 0.000000 6.568840 2.363048 6.671940 7.634325 6.839161 1.002193 7.829373 2.964490 3.139341 6.204110 7.689778 4.791284 5.736609 4.519980 6.767680 6.204291 3.645834 5.508432 4.274482 8.022808 7.568693 8.346947 4.377452 4.113477 8.867101 8.137946 9.395547 0.000000 8.137303 7.108325 2.366177 8.692599 9.326402 7.828928 1.001824 6.891376 8.290930 3.081822 3.017346 7.499598 5.560425 6.221937 6.524842 4.295317 5.729119 3.650364 4.504424 6.563852 4.291364 5.508732 8.189459 4.510734 7.527798 3.653232 5.862573 8.605413 0.000000 0.2618399 0.1934890 0.1218303 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= 244 245 245 246 247 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 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= 12561 NPrTT= 63315 LenC2= 10393 LenP2D= 32039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.87D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 245 245 245 245 245 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2232.52846634997 -2231.88836300440 0.640103345577 -2233.16859494289 -1.280231938492 -2233.39858901954 -0.229994076655 -2233.74412400310 -0.345534983559 -2233.77708211032 -0.032958107219 -2233.79064436516 -0.013562254834 -2233.79264760843 -0.002003243274 -2233.79284654088 -0.000198932446 -2233.79285410967 -0.000007568792 -2233.79286128776 -0.000007178088 -2233.79267218085 0.000189106911 -2233.79267312626 -0.000000945414 -2233.79267218408 0.000000942176 -2233.79267371671 -0.000001532623 -2233.79267377362 -0.000000056910 -2233.79267377518 -0.000000001562 -2233.79267377536 -0.000000000180 -2233.79267377542 -0.000000000065 -2233.79267377543 -0.000000000005 -2233.79267378 20 2.230972405727e+03 -1.022664370215e+04 3.282955040898e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221396 IEndB= 221396 NGot= 402653184 MDV= 402515251 LenX= 402515251 LenY= 402448246 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.44444604e-01 -1.55349302e+00 -3.98343668e-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 16 16 16 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.087638088 0.032036035 0.009255797 -0.017605943 -0.059407979 -0.022390578 0.072554419 0.002344032 0.032236573 0.086031797 -0.038614786 0.150459498 0.090052330 -0.030240881 -0.160427596 0.048229158 0.001386998 -0.073313534 -0.017025806 -0.045124517 0.071347668 -0.130431006 0.100963504 0.010294408 0.122009674 0.007968770 0.101565242 -0.067158712 0.154958524 -0.010521943 -0.042162081 -0.119459061 -0.106313158 -0.052705931 0.034898283 -0.012847072 -0.010944148 -0.009992325 0.004057797 0.043454050 0.041655966 0.005547000 -0.028290737 -0.030617961 -0.001747016 -0.014983090 -0.010056095 -0.001161930 -0.017749148 -0.041436209 -0.012154264 0.044379177 0.034704046 0.009919210 -0.016147620 -0.014878815 -0.000722797 0.017123878 -0.002696118 0.000650659 0.002650529 -0.025958234 0.003095283 -0.022204239 0.004915782 0.000510423 0.013051367 0.005137657 0.005833629 -0.005588427 0.006091701 0.000049854 0.005353802 -0.005353805 0.000042276 -0.006676916 0.002809651 -0.002282361 -0.001997707 -0.004183060 -0.000304449 -0.003790748 0.003937633 -0.006077854 -0.001789832 0.004211262 0.005399236 0.160427596 0.051139759 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2234.02708761252 -2234.02709975365 -0.000012141132 -2234.02709857182 0.000001181835 -2234.02709988349 -0.000001311670 -2234.02709989519 -0.000000011703 -2234.02709991944 -0.000000024251 -2234.02709992578 -0.000000006333 -2234.02709992616 -0.000000000384 -2234.02709992613 0.000000000035 -2234.02709992613 0.000000000000 -2234.02709992626 -0.000000000139 -2234.02709993 11 2.226399709115e+03 -9.973777317886e+03 3.161027550956e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221396 IEndB= 221396 NGot= 402653184 MDV= 402515251 LenX= 402515251 LenY= 402448246 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.359111 -88.354683 -88.348754 -18.833885 -18.826874 -18.819629 -18.818711 -18.816862 -18.816839 -18.810433 -18.809163 -14.089764 -10.044168 -10.010664 -10.009197 -10.003973 -10.001431 -9.997090 -9.992211 -9.985558 -9.974331 -9.970538 -7.949227 -7.944874 -7.938987 -5.968778 -5.967798 -5.966589 -5.964247 -5.963745 -5.962041 -5.958535 -5.957609 -5.956265 -1.039325 -1.029984 -1.028815 -0.950447 -0.942847 -0.938649 -0.930374 -0.928084 -0.926400 -0.864896 -0.836068 -0.779360 -0.766137 -0.751693 -0.705846 -0.690545 -0.666038 -0.635704 -0.620565 -0.600107 -0.551447 -0.537385 -0.528810 -0.518681 -0.513155 -0.503494 -0.501070 -0.478254 -0.474460 -0.463073 -0.460528 -0.450345 -0.442435 -0.436756 -0.432173 -0.428830 -0.400528 -0.394528 -0.391408 -0.383610 -0.382552 -0.360155 -0.319775 -0.317672 -0.312391 -0.309613 -0.306267 -0.300519 -0.300060 -0.297426 -0.293549 -0.291268 -0.288122 -0.285008 -0.283005 -0.280313 -0.279681 -0.271170 -0.247755 -0.155552 -0.149537 -0.144636 -0.141400 -0.122017 -0.106978 -0.095835 -0.081848 -0.060665 -0.045247 -0.040642 -0.033081 -0.021864 -0.015701 -0.006176 0.019879 0.025363 0.029349 0.070484 0.079823 0.080969 0.095492 0.106626 0.116581 0.130672 0.158928 0.167832 0.182057 0.192299 0.197670 0.204884 0.209360 0.215922 0.243622 0.262084 0.268030 0.277618 0.287963 0.291763 0.295462 0.300172 0.308185 0.312479 0.315617 0.328380 0.341282 0.344929 0.350597 0.358321 0.364579 0.368790 0.387959 0.392052 0.403449 0.406213 0.410904 0.425613 0.445729 0.450181 0.461761 0.468481 0.482035 0.492399 0.500191 0.518257 0.522188 0.534803 0.539492 0.552352 0.562625 0.566520 0.568247 0.570957 0.577703 0.589957 0.594444 0.601151 0.619613 0.622772 0.632396 0.666146 0.668626 0.674652 0.687133 0.701830 0.713857 0.716022 0.721271 0.736438 0.740206 0.743697 0.749800 0.759369 0.774562 0.781874 0.786695 0.805726 0.809855 0.817837 0.826472 0.844419 0.863287 0.873324 0.896276 0.902984 0.925112 0.927535 0.954533 0.965553 0.997960 1.004520 1.047891 1.066917 1.074095 1.104599 1.119482 1.141190 1.156373 1.175177 1.223416 1.271144 1.290898 1.297223 1.311892 1.357726 1.384944 1.404057 1.413982 1.499537 1.561413 1.587435 4.969872 4.993401 5.004668 5.016031 5.028583 5.037254 5.046164 5.072456 5.086119 7.242623 7.351268 7.396321 22.194030 22.427628 22.510302 22.530872 22.550119 22.616283 22.633446 22.663232 22.715239 22.744848 31.457739 41.323681 41.331872 41.357988 41.379476 41.389065 41.393750 41.417595 41.429646 191.469033 191.596620 191.647547 121.098445 121.098334 121.098390 29.118974 29.119202 29.118037 29.118287 29.118355 29.118380 29.117910 29.118355 22.045307 15.953833 15.952109 15.950614 15.951891 15.953292 15.950533 15.953394 15.954869 15.955541 15.954021 18.408605 18.408634 18.408437 17.471171 17.477039 17.477740 17.471655 17.475739 17.478457 17.470946 17.476809 17.477677 2.569400 2.580267 2.578787 2.765605 2.776222 2.593239 2.885465 2.179314 2.865790 1.649254 1.650821 1.904973 1.763708 1.954958 2.432525 2.565974 2.067565 1.843475 1.980994 1.927177 1.616556 1.891581 1.696347 1.848084 2.191855 1.845323 2.062790 1.947078 2.008364 1.911560 1.910266 2.157490 1.905534 2.439460 1.669771 1.767391 2.128580 1.839837 2.010391 1.590006 1.178076 1.286487 2.167093 2.167096 1.922993 2.151408 1.944525 1.839793 2.285089 2.099090 1.918261 2.297253 2.253434 2.197833 2.304766 2.397555 2.328950 2.474852 1.690541 3.017953 2.917736 3.180803 2.805521 1.927120 2.962181 2.544516 2.726746 2.537019 2.789303 2.778348 2.794224 2.486117 2.874306 3.043692 2.783670 1.496357 1.513415 1.401001 2.065289 1.702892 1.505598 1.688842 1.544905 1.828954 1.385776 1.414421 1.248865 1.487747 1.316312 1.897663 1.494396 1.708265 1.365946 1.851482 1.660441 2.259969 1.746286 2.185781 1.717135 1.861358 2.009548 1.740817 1.790839 1.922396 2.150294 2.062479 1.960833 1.917700 1.950585 2.010055 2.551124 2.457197 2.334542 2.432225 2.292006 2.425516 2.184377 2.243407 2.286432 2.274405 2.521721 2.814128 2.582641 2.556393 2.443079 1.919104 2.521149 2.848523 2.600632 2.865234 2.553250 2.673219 2.541533 2.499924 2.433406 2.507345 2.563255 2.506337 2.529197 2.716440 2.588233 2.499026 2.492886 2.686889 2.686181 2.432294 2.642100 2.557960 2.557299 2.542286 2.581865 2.561253 2.514912 2.622617 2.883806 2.907586 2.645334 2.855163 2.643773 2.900435 2.654016 2.867964 2.891584 2.833618 2.990317 2.902257 3.073815 2.981253 2.972285 3.158462 3.106443 3.108774 3.189822 3.005179 2.930606 3.077192 3.278365 3.051831 3.495670 4.641245 4.317217 4.744702 3.580139 4.092292 4.342875 3.351827 4.610340 4.464071 4.819004 4.797422 13.809336 13.812126 13.868111 13.874545 13.867973 13.871959 13.873889 13.817920 13.865734 29.692808 29.760060 29.777231 57.409248 57.406740 57.404826 57.410503 57.408173 57.406456 57.402969 57.397208 57.395835 57.382594 80.069619 105.860982 105.860809 105.857711 105.855196 105.855305 105.854624 105.852678 105.851558 495.283091 495.419490 495.480126 2.226399709115D+03 PT12607.700S 2017-05-30T20:32:09.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S S S O O O O O O O O N C C C C C C C C C C H H H H H H H 1.031679 1.176238 1.179591 -0.480175 -0.512608 -0.580076 -0.573736 -0.520935 -0.476132 -0.526836 -0.505613 -0.615375 0.263883 0.418269 -0.163743 0.685340 -0.493977 -0.566677 -0.252982 -0.265744 -0.373461 -0.228370 0.368975 0.343905 0.285025 0.305447 0.261252 0.408296 0.408540 0.00000 -18.81963 -18.81871 -18.81686 -18.81684 -18.81043 -18.80916 -14.08976 -10.04417 -10.01066 -10.00920 -10.00397 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209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 0.74106 1.22733 0.97847 1.00445 1.13969 0.60659 1.79744 1.79540 1.79710 0.20878 0.21080 0.20754 0.70849 0.66264 0.71647 0.42263 0.55019 0.26112 0.74107 1.22733 0.97818 1.00464 1.15858 0.55216 1.79681 1.79783 1.79519 0.20789 0.20878 0.21002 0.71007 0.71266 0.66525 0.31321 0.44628 0.47225 0.74107 1.22733 0.97829 1.00451 1.15637 0.56678 1.79801 1.79667 1.79512 0.20911 0.20780 0.21004 0.71119 0.70905 0.66423 0.50098 0.27602 0.46767 1.13292 0.85881 0.98863 1.01495 1.16975 1.16907 0.90550 0.43449 0.46572 0.31609 1.13292 0.85881 0.98875 1.01477 1.15078 1.16607 0.92738 0.42414 0.46394 0.32674 1.13266 0.85918 0.96639 0.95813 1.31837 1.08331 0.93572 0.56466 0.37082 0.36106 1.13265 0.85920 0.96515 0.95891 1.07070 1.29910 0.96783 0.37015 0.55544 0.38042 1.13291 0.85881 0.98838 1.01258 1.06063 1.07327 1.11594 0.40048 0.40260 0.41983 1.13285 0.85890 0.98035 1.00967 0.84291 1.24089 1.18191 0.29023 0.50560 0.47433 1.13289 0.85882 0.98715 1.00861 1.18789 0.86993 1.19711 0.47051 0.29962 0.47233 1.13289 0.85886 0.98373 1.01479 1.21045 0.98053 1.06429 0.48029 0.36340 0.40198 1.15932 0.83094 0.81558 0.88048 0.94780 0.93328 1.15834 0.14332 0.40170 0.46796 1.17422 0.81374 0.74808 0.47798 0.91886 0.89880 0.83258 -0.21710 -0.02552 0.23123 1.17435 0.81381 0.76783 0.29554 0.86323 0.94090 0.77817 -0.09470 -0.29615 0.15645 1.17437 0.81368 0.74125 0.65829 0.78198 0.95289 0.85641 -0.04963 0.00155 0.23921 1.17434 0.81376 0.75811 0.44035 0.89780 0.93251 0.78093 -0.53541 -0.14217 0.18181 1.17426 0.81390 0.72840 0.66745 0.91158 0.78252 0.92902 0.12352 -0.10435 0.27722 1.17431 0.81379 0.73087 0.67947 0.77187 0.93513 0.89619 -0.07334 0.16728 0.26567 1.17436 0.81392 0.75422 0.58258 0.92224 0.96262 0.73118 0.02937 0.13281 0.17488 1.17439 0.81406 0.75702 0.57167 0.93243 0.93294 0.74498 0.08495 0.07859 0.20299 1.17439 0.81396 0.75773 0.57651 0.97798 0.89777 0.73157 0.20628 0.04166 0.20768 1.17443 0.81409 0.75993 0.53761 0.89902 0.95772 0.74100 -0.03154 0.13327 0.23278 0.45446 0.14737 0.49519 0.18134 0.50779 0.21180 0.50544 0.19626 0.51126 0.23317 0.47044 0.13613 0.47205 0.13964 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 S S S O O O O O O O O N C C C C C C C C C C H H H H H H H 0.963805 1.001817 0.979758 -0.455941 -0.454319 -0.550294 -0.559554 -0.465409 -0.517620 -0.484846 -0.491187 -0.738721 0.147115 0.600579 -0.169997 0.697955 -0.303526 -0.361241 -0.278192 -0.294021 -0.385538 -0.218297 0.398171 0.323474 0.280410 0.298307 0.255573 0.393427 0.388313 0.00000 -6.37844080e-01 -1.29941509e+00 -9.65831074e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6212 -3.3028 -0.0002 3.6792 -175.9461 -136.3886 -159.0552 11.4740 -12.2890 -11.7633 -18.8161 20.7414 -1.9252 11.4740 -12.2890 -11.7633 -115.3350 -117.9493 10.3343 8.9538 -6.2732 61.8840 -29.9962 11.0577 -51.5883 0.2384 -6097.0337 -3834.0370 -591.6747 348.6668 -333.8033 115.4430 -231.4445 -15.3780 56.6644 -1809.1712 -1111.9127 -793.1780 -43.2479 -66.3125 73.1258 0 -2234.0270999 6.357E-9 3.527E-5 -13.9893438,15.4206981,-1.4313543,8.5306313,-9.1365947,-8.7456998 C01 [X(C10H7N1O8S3)] -0.6378441 -1.2994151 -0.0000966 @ -0.000078889 -0.000004166 -0.000093832 -0.000023594 0.000057267 0.000179702 -0.000005337 0.000039844 0.000042401 0.000016969 0.000001631 0.000053438 0.000003579 0.000005881 0.000025434 -0.000016873 -0.000000090 -0.000138224 0.000011003 0.000015780 -0.000020748 0.000065596 -0.000068124 -0.000063345 -0.000054675 -0.000001288 -0.000012441 0.000009788 -0.000046841 0.000001328 -0.000014459 -0.000028239 -0.000023287 -0.000001903 -0.000000800 0.000032652 0.000010929 0.000005969 -0.000003291 0.000015759 -0.000008583 0.000009697 0.000060124 0.000039122 -0.000001547 -0.000014706 0.000011860 0.000003999 -0.000016163 0.000007327 0.000003729 0.000010093 -0.000016312 -0.000006279 -0.000001212 0.000000228 0.000000603 0.000009568 -0.000005106 0.000011179 0.000010977 -0.000010179 0.000001124 0.000010530 -0.000000185 0.000000528 -0.000006481 0.000006184 -0.000013749 -0.000003088 -0.000003199 -0.000001980 0.000008453 0.000005769 -0.000000840 0.000003168 -0.000003719 0.000000624 0.000005394 -0.000000297 0.000002967 -0.000011243 0.000013710 0.000014215 -0.000003304 -0.000013444 -0.000004055 358.3038999999999 AuxInfo=1/0/N:22,21,20,19,16,15,18,17,13,14,12,4,5,7,10,11,6,8,9,1,3,2/E:(12,13)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,15.1,16.1,18.1,19.1/rA:29SSSO1O1OOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;s1;s2;s3;s2;s2;s3;s3;s1;;s12s13;s1s13;s13;s2s14;s3s16;s17s18;s15;s16;s20s21;s12;s19;s20;s21;s22;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000066511 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H7NO8S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 358.3038999999999 0 1 AuxInfo=1/0/N:22,21,20,19,16,15,18,17,13,14,12,4,5,7,10,11,6,8,9,1,3,2/E:(12,13)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,15.1,16.1,18.1,19.1/rA:29SSSO1O1OOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;s1;s2;s3;s2;s2;s3;s3;s1;;s12s13;s1s13;s13;s2s14;s3s16;s17s18;s15;s16;s20s21;s12;s19;s20;s21;s22;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31291.inp" -scrdir="/scratch/" chk=000066511-Freq.chk nprocshared=8 mem=31GB #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 000066511 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 32 32 32 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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| 0.000189 0.000058 0.039584 0.008698 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.227272e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2352.3230009542 258 592 258 93 93 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 0 358.3038999999999 AuxInfo=1/0/N:22,21,20,19,16,15,18,17,13,14,12,4,5,7,10,11,6,8,9,1,3,2/E:(12,13)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,15.1,16.1,18.1,19.1/rA:29SSSO1O1OOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;s1;s2;s3;s2;s2;s3;s3;s1;;s12s13;s1s13;s13;s2s14;s3s16;s17s18;s15;s16;s20s21;s12;s19;s20;s21;s22;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.138130 0.000000 6.892443 5.540940 0.000000 1.613740 5.933390 7.818024 0.000000 1.613422 5.917371 7.835836 2.780674 0.000000 5.748716 1.848061 5.854278 6.881339 6.085264 0.000000 7.156620 6.242605 1.857697 7.730958 8.361557 7.015959 0.000000 6.554930 1.612079 5.607992 7.190779 7.467917 2.814906 6.157610 0.000000 4.583843 1.629997 6.854975 5.132879 5.302328 2.830089 7.367354 2.816294 0.000000 7.887107 5.378842 1.615276 8.834657 8.797632 5.562321 2.849974 5.065821 6.891560 0.000000 7.372208 6.790582 1.619480 8.407114 8.116753 6.835753 2.807284 7.052135 8.038724 2.806297 0.000000 1.914008 3.233938 6.065826 2.890880 2.892616 3.997350 6.499984 4.683541 2.760964 6.733918 6.867592 0.000000 2.720205 4.152434 4.173426 3.791960 3.794334 4.758176 4.584559 5.262542 4.521771 5.244419 4.733783 2.363189 0.000000 2.738606 2.820801 4.710051 3.781652 3.781387 3.596816 5.230210 4.099449 3.074644 5.390926 5.572925 1.361709 1.453361 0.000000 1.896593 5.247788 5.342434 2.933613 2.933360 5.813327 5.583993 6.479400 5.267151 6.553233 5.645208 2.631132 1.406686 2.428183 0.000000 4.099563 4.717064 2.884191 5.080868 5.086052 5.218517 3.367366 5.518861 5.468429 4.168425 3.346338 3.711483 1.430239 2.541891 2.458826 0.000000 4.134043 1.845899 4.103427 5.084408 5.088635 2.746657 4.791517 2.871925 2.810856 4.403061 5.234037 2.507580 2.432703 1.410137 3.697170 2.871935 0.000000 5.106430 4.109600 1.862796 6.079419 6.090051 4.586301 2.745493 4.586526 5.224868 2.831843 2.890894 4.203681 2.422068 2.850344 3.727702 1.437410 2.423111 0.000000 5.142431 2.810647 2.762253 6.101515 6.112227 3.410664 3.632583 3.222004 4.101719 3.000153 4.028677 3.774193 2.809897 2.473852 4.215863 2.485255 1.416482 1.388577 0.000000 2.937555 6.551683 5.623916 3.677422 3.675159 7.046594 5.723566 7.705554 6.648527 7.035342 5.592113 4.011371 2.465092 3.740466 1.387421 2.898810 4.893807 4.329912 5.143993 0.000000 4.671740 6.146883 3.313793 5.546325 5.548767 6.575483 3.528810 6.928631 6.828373 4.854377 3.169179 4.796373 2.441879 3.810080 2.788850 1.433279 4.301336 2.576996 3.836534 2.481625 0.000000 4.215362 6.904236 4.716743 4.970496 4.969999 7.346291 4.776153 7.866438 7.307746 6.251881 4.446087 4.900647 2.801644 4.251025 2.391466 2.465824 5.100036 3.830270 4.946587 1.431703 1.403141 0.000000 2.639690 2.911762 6.747187 3.330703 3.383641 3.745799 7.198015 4.376617 1.980915 7.226709 7.663737 1.033079 3.338731 2.111069 3.652899 4.618983 2.832553 4.910599 4.228090 5.025340 5.780360 5.931313 0.000000 6.179671 2.926485 2.841133 7.101412 7.118200 3.418883 3.789574 2.813219 4.441323 2.458884 4.253562 4.683606 3.907498 3.461991 5.313414 3.473937 2.185881 2.160663 1.097650 6.221137 4.733652 5.935442 4.982096 0.000000 3.160088 7.429441 6.689641 3.651587 3.647002 7.911520 6.719525 8.646006 7.355217 8.121329 6.568524 4.628382 3.463179 4.611069 2.183140 3.992181 5.856910 5.423039 6.205861 1.093428 3.469820 2.205229 5.587042 7.290506 0.000000 5.764181 6.800905 2.907951 6.612579 6.609283 7.165735 3.082441 7.408777 7.647014 4.514955 2.403408 5.799994 3.437703 4.715591 3.882047 2.187366 4.978600 2.853956 4.232766 3.465887 1.093399 2.166697 6.755849 4.955667 4.364298 0.000000 5.108483 7.988106 5.326916 5.746937 5.744577 8.393548 5.269037 8.915615 8.398970 6.917022 4.793017 5.957005 3.895908 5.344928 3.383697 3.451491 6.173783 4.728689 5.932361 2.178682 2.160012 1.094268 6.988529 6.875474 2.520435 2.482789 0.000000 6.568840 2.363049 6.671941 7.634325 6.839162 1.002194 7.829373 2.964490 3.139341 6.204111 7.689778 4.791285 5.736609 4.519980 6.767680 6.204292 3.645834 5.508433 4.274482 8.022809 7.568693 8.346947 4.377452 4.113477 8.867101 8.137947 9.395547 0.000000 8.137302 7.108324 2.366177 8.692598 9.326402 7.828928 1.001824 6.891375 8.290930 3.081821 3.017346 7.499598 5.560425 6.221937 6.524842 4.295317 5.729119 3.650363 4.504425 6.563852 4.291365 5.508732 8.189459 4.510733 7.527798 3.653232 5.862573 8.605413 0.000000 C10H7NO8S3 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 0 358.3038999999999 AuxInfo=1/0/N:22,21,20,19,16,15,18,17,13,14,12,4,5,7,10,11,6,8,9,1,3,2/E:(12,13)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,15.1,16.1,18.1,19.1/rA:29SSSO1O1OOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;s1;s2;s3;s2;s2;s3;s3;s1;;s12s13;s1s13;s13;s2s14;s3s16;s17s18;s15;s16;s20s21;s12;s19;s20;s21;s22;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2618399 0.1934890 0.1218303 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= 12561 NPrTT= 63315 LenC2= 10393 LenP2D= 32039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.87D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 245 245 245 245 245 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2232.61969323183 -2230.49961232172 2.120080910113 -2231.61732033118 -1.117708009465 -2224.68507596987 6.932244361316 -2233.51131564697 -8.826239677099 -2233.47055118871 0.040764458256 -2233.92563142702 -0.455080238311 -2233.97501282420 -0.049381397178 -2234.01541397872 -0.040401154522 -2234.02481470454 -0.009400725820 -2234.02644025953 -0.001625554986 -2234.02704907587 -0.000608816345 -2234.02709565715 -0.000046581275 -2234.02711183480 -0.000016177652 -2234.02711589130 -0.000004056494 -2234.02715317511 -0.000037283814 -2234.02714777952 0.000005395591 -2234.02715371297 -0.000005933452 -2234.02715347981 0.000000233157 -2234.02715377388 -0.000000294071 -2234.02715381422 -0.000000040337 -2234.02715381595 -0.000000001731 -2234.02715381616 -0.000000000206 -2234.02715381624 -0.000000000084 -2234.02715381626 -0.000000000018 -2234.02715381629 -0.000000000033 -2234.02715381629 0.000000000004 -2234.02715382 27 2.226399447973e+03 -9.973776844623e+03 3.161027241879e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567073354. IVT= 222328 IEndB= 222328 NGot= 4160749568 MDV= 3602363075 LenX= 3602363075 LenY= 3602296070 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= 33411 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= 4160749016 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566860032. 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= 33411 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= 1.71D-14 1.11D-09 XBig12= 9.84D+02 1.28D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.71D-14 1.11D-09 XBig12= 4.86D+02 3.42D+00. 87 vectors produced by pass 2 Test12= 1.71D-14 1.11D-09 XBig12= 2.23D+00 1.70D-01. 87 vectors produced by pass 3 Test12= 1.71D-14 1.11D-09 XBig12= 7.67D-03 1.58D-02. 85 vectors produced by pass 4 Test12= 1.71D-14 1.11D-09 XBig12= 3.86D-06 1.54D-04. 30 vectors produced by pass 5 Test12= 1.71D-14 1.11D-09 XBig12= 5.90D-10 2.95D-06. 5 vectors produced by pass 6 Test12= 1.71D-14 1.11D-09 XBig12= 1.24D-13 3.25D-08. 2 vectors produced by pass 7 Test12= 1.71D-14 1.11D-09 XBig12= 9.92D-16 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 470 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.659 10.893 273.806 0.987 -2.025 136.115 683.771 49.865 634.997 18.871 -31.071 394.250 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2132.700S 2017-05-30T20:36:39.000+02:00 -88.35912 -88.35469 -88.34875 -18.83388 -18.82687 -18.81963 -18.81872 -18.81687 -18.81684 -18.81043 -18.80917 -14.08976 -10.04417 -10.01067 -10.00920 -10.00398 -10.00144 -9.99709 -9.99222 -9.98556 -9.97433 -9.97054 -7.94923 -7.94488 -7.93898 -5.96878 -5.96780 -5.96659 -5.96425 -5.96375 -5.96205 -5.95853 -5.95761 -5.95626 -1.03933 -1.02998 -1.02882 -0.95045 -0.94285 -0.93865 -0.93038 -0.92808 -0.92640 -0.86490 -0.83607 -0.77936 -0.76614 -0.75169 -0.70585 -0.69055 -0.66604 -0.63571 -0.62057 -0.60011 -0.55145 -0.53739 -0.52882 -0.51868 -0.51316 -0.50350 -0.50107 -0.47826 -0.47446 -0.46307 -0.46053 -0.45034 -0.44243 -0.43676 -0.43218 -0.42883 -0.40053 -0.39453 -0.39141 -0.38361 -0.38255 -0.36016 -0.31978 -0.31767 -0.31239 -0.30961 -0.30627 -0.30052 -0.30006 -0.29743 -0.29355 -0.29127 -0.28812 -0.28501 -0.28301 -0.28031 -0.27968 -0.27117 -0.24775 -0.15555 -0.14954 -0.14464 -0.14140 -0.12202 -0.10698 -0.09583 -0.08185 -0.06067 -0.04525 -0.04065 -0.03309 -0.02187 -0.01571 -0.00618 0.01988 0.02536 0.02935 0.07048 0.07982 0.08097 0.09550 0.10662 0.11658 0.13066 0.15891 0.16782 0.18205 0.19229 0.19766 0.20485 0.20933 0.21592 0.24361 0.26207 0.26803 0.27762 0.28796 0.29175 0.29545 0.30016 0.30816 0.31244 0.31563 0.32835 0.34125 0.34492 0.35057 0.35830 0.36456 0.36877 0.38795 0.39204 0.40345 0.40621 0.41091 0.42560 0.44573 0.45019 0.46176 0.46851 0.48204 0.49238 0.50016 0.51826 0.52219 0.53480 0.53948 0.55234 0.56261 0.56652 0.56826 0.57096 0.57770 0.58996 0.59444 0.60114 0.61961 0.62277 0.63241 0.66614 0.66863 0.67464 0.68714 0.70183 0.71386 0.71604 0.72127 0.73643 0.74021 0.74369 0.74981 0.75938 0.77457 0.78188 0.78670 0.80572 0.80988 0.81784 0.82648 0.84442 0.86329 0.87334 0.89627 0.90297 0.92510 0.92755 0.95453 0.96552 0.99794 1.00451 1.04790 1.06693 1.07407 1.10464 1.11950 1.14121 1.15638 1.17520 1.22342 1.27114 1.29089 1.29722 1.31190 1.35770 1.38494 1.40406 1.41398 1.49951 1.56141 1.58744 4.96987 4.99340 5.00467 5.01603 5.02859 5.03724 5.04617 5.07245 5.08612 7.24262 7.35127 7.39632 22.19403 22.42763 22.51030 22.53087 22.55012 22.61628 22.63344 22.66323 22.71523 22.74484 31.45774 41.32368 41.33187 41.35798 41.37947 41.38906 41.39375 41.41759 41.42965 191.46903 191.59662 191.64754 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 S S S O O O O O O O O N C C C C C C C C C C H H H H H H H 0.963706 1.001914 0.979730 -0.455908 -0.454287 -0.550316 -0.559550 -0.465437 -0.517585 -0.484854 -0.491175 -0.738614 0.147098 0.600586 -0.170093 0.697903 -0.303881 -0.361074 -0.277979 -0.294002 -0.385580 -0.218262 0.398164 0.323464 0.280408 0.298320 0.255566 0.393429 0.388309 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S S S O O O O O O O O N C C C C C C C C C C 0.963706 1.001914 0.979730 -0.455908 -0.454287 -0.156888 -0.171242 -0.465437 -0.517585 -0.484854 -0.491175 -0.340450 0.147098 0.600586 -0.170093 0.697903 -0.303881 -0.361074 0.045485 -0.013594 -0.087260 0.037304 0.00000 5.45217737e-01 -1.33894414e+00 7.22863529e-02 2.92659235e+02 1.08928375e+01 2.73805915e+02 9.86953052e-01 -2.02462841e+00 1.36114845e+02 -2.6168 0.0010 0.0011 0.0020 4.2990 6.0232 33.6359 37.8973 42.8429 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 33.6209 37.8779 42.8420 66.4182 90.8471 98.8447 105.7085 120.6364 141.2839 171.5861 182.5906 184.1658 199.7464 204.2539 227.0904 231.9495 239.5784 259.4096 262.5557 296.3164 300.8493 312.7731 321.7924 333.7196 339.0605 393.0002 403.8526 413.3330 431.4270 456.4774 494.2748 496.3769 506.9459 510.9646 540.4070 560.1397 592.4341 640.2745 651.4058 672.8147 686.4139 742.4602 750.5089 803.0762 812.5043 830.2478 832.2505 849.4037 895.1419 922.4276 931.3771 951.6879 964.9579 974.0296 976.0039 1003.0935 1043.0048 1047.1447 1052.3110 1094.9979 1147.2011 1185.6874 1193.7967 1230.9111 1288.1597 1343.5234 1389.8017 1418.1627 1439.6823 1460.2061 1490.6809 1573.3936 1580.0041 1629.6371 3126.9807 3158.5462 3171.7374 3183.0507 3394.1401 3474.1298 3478.6839 8.3204 10.6800 9.6650 8.1030 8.5842 11.7550 9.8548 12.0472 7.1289 5.3388 4.3368 2.7199 8.0311 2.5183 5.8259 5.4807 3.1235 2.8723 5.7835 4.4451 8.0722 8.2505 8.2454 11.1841 10.1624 11.0157 10.8939 7.8683 12.5920 11.3957 5.2924 6.0754 5.5456 6.5183 13.6715 11.2665 6.8588 4.8631 4.8389 9.5134 2.5687 3.8708 1.5659 2.8415 2.3411 11.3136 7.1458 15.5033 1.9438 6.3483 1.4144 9.8502 8.4112 5.5917 7.1187 1.4242 2.5040 1.2049 1.2161 2.4073 2.2917 1.6048 1.5615 1.4382 2.4075 3.6770 2.6817 3.2736 7.8357 4.1098 4.9309 7.8099 9.6044 8.0205 1.0919 1.0882 1.0935 1.0994 1.0818 1.0662 1.0662 0.0055 0.0090 0.0105 0.0211 0.0417 0.0677 0.0649 0.1033 0.0838 0.0926 0.0852 0.0544 0.1888 0.0619 0.1770 0.1737 0.1056 0.1139 0.2349 0.2300 0.4305 0.4755 0.5031 0.7339 0.6883 1.0024 1.0468 0.7920 1.3809 1.3990 0.7618 0.8820 0.8397 1.0027 2.3524 2.0827 1.4183 1.1746 1.2098 2.5373 0.7131 1.2572 0.5197 1.0797 0.9106 4.5948 2.9161 6.5903 0.9177 3.1826 0.7229 5.2564 4.6145 3.1256 3.9953 0.8443 1.6049 0.7784 0.7934 1.7006 1.7770 1.3293 1.3111 1.2839 2.3538 3.9105 3.0519 3.8791 9.5689 5.1630 6.4557 11.3912 14.1266 12.5497 6.2902 6.3964 6.4810 6.5628 7.3426 7.5816 7.6017 2.3015 0.7389 2.2878 0.4215 1.0261 1.2474 0.0115 0.7807 0.9100 6.3772 26.5352 29.8944 2.0046 18.0346 10.5579 2.8655 17.7977 55.6120 25.0265 61.3062 41.1015 14.2262 24.0994 2.8372 9.7640 17.0613 60.5588 25.8386 98.1553 106.2037 29.6240 6.9972 4.1784 20.0937 204.8637 43.2855 32.3532 7.9769 3.6770 53.8857 3.5361 29.5462 118.1927 48.0416 10.0983 99.4775 45.2269 142.4705 21.7863 13.8584 11.4823 104.1460 61.5490 29.0188 97.1442 0.5031 3.5520 105.6944 79.6718 32.0627 0.4937 33.1431 27.7560 7.3387 47.5013 25.4813 19.1762 14.5405 8.1404 37.4847 64.8462 28.0051 239.3485 50.5920 28.5783 3.4561 3.5072 1.6770 274.7370 64.0073 54.6741 16 16 16 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 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