Gaussian 09 GINC-KIMIK2029 CBGUSER 000076179 EM64L-G09RevD.01 9-Jun-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 350.2907219999999 0 1 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,7,8,9,10,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:13.4,14.4,15.1,16.1/rA:38SSS1S1P4P4OOOOCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1s3;s2s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3653.inp" -scrdir="/scratch/" chk=000076179.chk nprocshared=4 mem=7GB #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 000076179 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 32 32 32 32 31 31 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 4 5 5 6 6 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 2 5 6 5 6 7 8 9 10 11 12 13 14 15 19 20 16 21 22 17 23 24 18 25 26 27 28 29 30 31 32 33 34 35 36 37 38 2.051 2.1315 2.129 1.9629 1.9646 1.636 1.6346 1.634 1.6359 1.4178 1.4178 1.4177 1.4176 1.5138 1.0938 1.0926 1.5138 1.0934 1.0938 1.5138 1.0936 1.0933 1.5138 1.0936 1.0919 1.0928 1.0952 1.0934 1.0951 1.0951 1.0935 1.0939 1.095 1.0937 1.0944 1.0951 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 1 1 1 1 3 3 7 2 2 2 4 4 9 5 5 6 6 7 7 7 15 15 19 8 8 8 16 16 21 9 9 9 17 17 23 10 10 10 18 18 25 11 11 11 27 27 28 12 12 12 30 30 31 13 13 13 33 33 34 14 14 14 36 36 37 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 6 3 7 8 7 8 8 4 9 10 9 10 10 11 12 13 14 15 19 20 19 20 20 16 21 22 21 22 22 17 23 24 23 24 24 18 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 101.4691 101.2608 119.431 107.1196 107.6089 111.4235 109.8984 99.4417 118.9493 105.0099 106.2507 112.8827 112.559 99.0661 120.2416 120.7922 120.8836 120.3572 109.0103 109.9889 109.4712 109.0975 110.3646 108.8983 109.0112 110.0737 109.5034 109.4596 109.9921 108.7909 109.0116 109.6823 109.8147 109.4724 110.0992 108.7489 109.0082 109.7629 109.9735 109.2517 110.2623 108.5692 111.2341 110.3655 110.9201 106.5492 108.9434 108.6959 110.5958 110.6081 110.962 106.8839 108.8345 108.8426 110.9229 110.6754 110.8199 106.9563 108.5144 108.8345 110.7849 110.5971 110.9172 106.8392 108.774 108.8109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 2 2 2 1 1 1 1 3 8 1 3 7 2 4 10 2 4 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 1 1 1 1 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 6 3 7 8 4 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 19 20 16 21 22 17 23 24 18 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 89.9982 47.7773 -80.0004 173.8678 152.5296 -79.9975 24.3669 -71.8396 155.8479 40.0063 -68.5391 63.0012 -179.9997 -70.3545 60.7252 -179.9987 -168.645 59.5158 -60.0009 -179.9997 -60.425 59.1896 179.9945 -59.9354 59.6193 -179.9993 -60.1507 59.3039 -179.9996 -60.374 59.0073 -56.1854 61.8617 -177.611 -176.3114 -58.2643 62.263 64.0765 -177.8764 -57.3491 -58.981 59.2343 -179.8641 -179.4294 -61.2141 59.6875 61.093 179.3083 -59.7901 -61.4177 57.1374 177.9791 178.6038 -62.841 58.0006 59.1044 177.6595 -61.4988 -59.2931 58.9788 179.8031 -179.2352 -60.9632 59.8611 61.5233 179.7952 -59.3805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 228 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 38 38 38 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= 14878 NPrTT= 68328 LenC2= 12619 LenP2D= 35409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.73D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00392 0.00452 0.00557 0.00584 0.00595 0.00659 0.00846 0.01362 0.01485 0.01911 0.02205 0.02483 0.02978 0.05513 0.05589 0.05654 0.05655 0.05681 0.05699 0.05702 0.05705 0.05715 0.05723 0.05826 0.05844 0.05856 0.05867 0.05937 0.06012 0.08958 0.09472 0.10259 0.11227 0.11259 0.11392 0.11456 0.12537 0.12853 0.13461 0.13512 0.13526 0.13611 0.14677 0.14918 0.15438 0.15981 0.15996 0.16000 0.16000 0.16001 0.16004 0.16005 0.16025 0.16029 0.16043 0.16143 0.17252 0.18050 0.19368 0.21215 0.21769 0.21977 0.22045 0.22444 0.22926 0.23664 0.24301 0.24948 0.25790 0.26533 0.27714 0.30952 0.30974 0.30994 0.31484 0.32502 0.34219 0.34229 0.34232 0.34240 0.34251 0.34314 0.34357 0.34378 0.34388 0.34399 0.34409 0.34412 0.34420 0.34427 0.34465 0.34500 0.34541 0.34568 0.35008 0.35547 0.37270 0.39183 0.40456 0.42081 0.42655 0.43151 0.43483 0.44840 0.45119 0.47299 0.58800 RFO step: Lambda=-1.75985443D-08. 1 2 0.00140525 0.00000067 0.00000029 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 4.22536 4.50233 4.40158 3.88157 3.90431 3.25307 3.29432 3.28066 3.26079 2.83464 2.82376 2.83633 2.83657 2.88144 2.08822 2.09066 2.88261 2.09050 2.09189 2.88077 2.09110 2.09075 2.88060 2.09158 2.08967 2.08382 2.08441 2.09013 2.08451 2.08415 2.08952 2.08308 2.08605 2.08966 2.08459 2.08382 2.08974 1.79773 1.83633 2.07869 1.86577 1.66480 1.97799 2.09284 1.73026 1.95246 1.85147 1.75807 2.04665 2.10068 1.71464 2.09427 2.07165 2.06317 2.05282 1.84551 1.89148 1.89158 1.96107 1.95282 1.91785 1.85052 1.89492 1.90328 1.95709 1.95097 1.90506 1.85215 1.89276 1.89114 1.96637 1.94278 1.91556 1.84480 1.89679 1.89340 1.95572 1.95914 1.91106 1.92854 1.93570 1.91042 1.90065 1.89562 1.89211 1.93531 1.93292 1.91181 1.89726 1.89191 1.89366 1.92381 1.93876 1.90617 1.91024 1.89159 1.89239 1.93359 1.93192 1.91359 1.89443 1.89403 1.89541 1.51765 0.48304 -1.78593 2.72985 3.02731 -1.00428 0.77449 -0.67418 -2.99902 1.04539 -1.53638 0.70035 2.85985 -1.40127 0.79397 3.07128 3.07216 0.91859 -1.32259 3.07830 -1.09878 0.98184 -3.10099 -0.99496 1.07895 -3.05664 -0.93988 1.13848 -3.06932 -0.96713 1.10941 -1.06838 1.04106 3.12798 -3.12854 -1.01910 1.06782 0.98750 3.09694 -1.09932 -1.05765 1.05020 3.13820 -3.12290 -1.01506 1.07295 1.01436 3.12221 -1.07297 -1.04568 1.07471 -3.12202 -3.11443 -0.99405 1.09241 1.00831 3.12870 -1.06803 -1.04765 1.05482 -3.13768 -3.11091 -1.00844 1.08225 1.01335 3.11582 -1.07667 0.00000 -0.00004 0.00000 -0.00002 -0.00002 0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00003 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 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00000 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 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 -0.00022 -0.00006 -0.00010 -0.00014 0.00002 0.00005 0.00000 -0.00009 0.00008 0.00000 -0.00014 0.00005 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00018 0.00010 0.00020 -0.00005 -0.00011 0.00000 -0.00009 0.00001 0.00006 -0.00004 0.00001 0.00002 -0.00009 0.00003 0.00012 0.00007 0.00007 0.00007 -0.00004 -0.00003 0.00001 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00005 -0.00004 0.00003 -0.00006 -0.00001 -0.00004 -0.00005 0.00003 0.00004 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00006 0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00024 0.00029 0.00017 0.00020 -0.00013 -0.00009 -0.00007 0.00054 0.00031 0.00041 -0.00061 -0.00049 -0.00053 0.00012 0.00018 0.00011 0.00049 0.00045 0.00046 -0.00067 -0.00067 -0.00069 0.00048 0.00048 0.00048 -0.00024 -0.00027 -0.00032 0.00041 0.00042 0.00039 -0.00003 -0.00004 -0.00005 0.00002 0.00001 0.00000 -0.00002 -0.00003 -0.00004 0.00008 0.00006 0.00008 0.00007 0.00006 0.00008 0.00007 0.00006 0.00007 0.00011 0.00011 0.00009 0.00013 0.00012 0.00011 0.00021 0.00020 0.00019 0.00012 0.00012 0.00014 0.00015 0.00016 0.00018 0.00008 0.00008 0.00010 0.00005 -0.00012 0.00003 -0.00001 0.00000 0.00002 0.00006 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00006 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 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 -0.00001 0.00001 -0.00003 0.00006 0.00004 -0.00001 -0.00006 -0.00004 0.00004 0.00003 -0.00010 0.00009 0.00001 -0.00004 0.00006 0.00000 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 -0.00007 0.00001 0.00003 0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00006 0.00000 -0.00001 -0.00004 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 0.00020 0.00024 0.00022 -0.00031 -0.00036 -0.00033 0.00000 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0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00004 0.00005 -0.00005 -0.00001 -0.00005 -0.00001 -0.00003 -0.00005 0.00002 0.00004 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00023 0.00049 0.00040 0.00042 -0.00044 -0.00045 -0.00040 0.00054 0.00029 0.00036 -0.00079 -0.00064 -0.00070 0.00041 0.00039 0.00037 0.00077 0.00081 0.00083 -0.00070 -0.00070 -0.00073 0.00069 0.00071 0.00072 -0.00049 -0.00051 -0.00052 0.00032 0.00032 0.00031 -0.00007 -0.00008 -0.00008 0.00005 0.00005 0.00004 -0.00005 -0.00006 -0.00006 0.00012 0.00011 0.00013 0.00009 0.00007 0.00009 0.00009 0.00007 0.00009 0.00019 0.00018 0.00016 0.00014 0.00014 0.00011 0.00026 0.00025 0.00023 0.00011 0.00011 0.00013 0.00014 0.00014 0.00016 0.00006 0.00006 0.00008 4.22539 4.50199 4.40155 3.88146 3.90417 3.25311 3.29443 3.28067 3.26069 2.83474 2.82378 2.83620 2.83668 2.88142 2.08822 2.09065 2.88261 2.09050 2.09189 2.88076 2.09111 2.09076 2.88058 2.09158 2.08966 2.08382 2.08441 2.09013 2.08452 2.08415 2.08952 2.08308 2.08605 2.08966 2.08459 2.08381 2.08974 1.79788 1.83648 2.07893 1.86570 1.66463 1.97795 2.09278 1.73031 1.95243 1.85152 1.75810 2.04663 2.10065 1.71467 2.09439 2.07169 2.06321 2.05288 1.84546 1.89138 1.89161 1.96113 1.95286 1.91786 1.85050 1.89495 1.90326 1.95711 1.95096 1.90506 1.85218 1.89281 1.89119 1.96632 1.94277 1.91551 1.84479 1.89676 1.89335 1.95574 1.95918 1.91109 1.92852 1.93570 1.91043 1.90065 1.89563 1.89209 1.93530 1.93292 1.91182 1.89726 1.89191 1.89367 1.92386 1.93874 1.90616 1.91021 1.89160 1.89239 1.93357 1.93193 1.91360 1.89443 1.89402 1.89542 1.51742 0.48353 -1.78553 2.73028 3.02687 -1.00473 0.77409 -0.67365 -2.99873 1.04575 -1.53717 0.69970 2.85915 -1.40087 0.79436 3.07164 3.07293 0.91940 -1.32176 3.07760 -1.09949 0.98110 -3.10030 -0.99425 1.07967 -3.05713 -0.94039 1.13797 -3.06901 -0.96681 1.10972 -1.06845 1.04099 3.12790 -3.12849 -1.01906 1.06786 0.98745 3.09688 -1.09939 -1.05752 1.05031 3.13833 -3.12281 -1.01498 1.07304 1.01445 3.12228 -1.07288 -1.04549 1.07489 -3.12186 -3.11429 -0.99391 1.09252 1.00857 3.12895 -1.06780 -1.04754 1.05493 -3.13755 -3.11077 -1.00830 1.08241 1.01342 3.11588 -1.07659 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000007 0.004867 0.001405 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.061480e-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 R32 R33 R34 R35 R36 R37 1 1 2 3 4 5 5 6 6 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 2 5 6 5 6 7 8 9 10 11 12 13 14 15 19 20 16 21 22 17 23 24 18 25 26 27 28 29 30 31 32 33 34 35 36 37 38 2.236 2.3825 2.3292 2.054 2.0661 1.7214 1.7433 1.7361 1.7255 1.5 1.4943 1.5009 1.501 1.5248 1.105 1.1063 1.5254 1.1062 1.107 1.5244 1.1066 1.1064 1.5243 1.1068 1.1058 1.1027 1.103 1.106 1.1031 1.1029 1.1057 1.1023 1.1039 1.1058 1.1031 1.1027 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 1 1 1 1 3 3 7 2 2 2 4 4 9 5 5 6 6 7 7 7 15 15 19 8 8 8 16 16 21 9 9 9 17 17 23 10 10 10 18 18 25 11 11 11 27 27 28 12 12 12 30 30 31 13 13 13 33 33 34 14 14 14 36 36 37 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 6 3 7 8 7 8 8 4 9 10 9 10 10 11 12 13 14 15 19 20 19 20 20 16 21 22 21 22 22 17 23 24 23 24 24 18 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 103.0022 105.2139 119.0999 106.9005 95.386 113.3307 119.9107 99.1367 111.8679 106.0816 100.7302 117.2642 120.3599 98.2418 119.9929 118.6968 118.2108 117.618 105.7401 108.3738 108.3797 112.3609 111.8883 109.8846 106.0272 108.5709 109.0497 112.1332 111.7821 109.1519 106.1201 108.4473 108.3546 112.6646 111.3131 109.7535 105.6995 108.6781 108.4838 112.0544 112.2504 109.4957 110.4973 110.9072 109.4589 108.899 108.6108 108.4097 110.885 110.7483 109.5386 108.705 108.3987 108.4987 110.226 111.0825 109.2156 109.4484 108.3801 108.4261 110.7866 110.6907 109.6409 108.5431 108.5199 108.599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 2 2 2 1 1 1 1 3 8 1 3 7 2 4 10 2 4 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 10 10 10 25 25 25 26 26 1 1 1 1 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 6 3 7 8 4 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 19 20 16 21 22 17 23 24 18 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 86.9547 27.676 -102.3264 156.4091 173.452 -57.5408 44.375 -38.6278 -171.8313 59.8964 -88.0281 40.1269 163.8575 -80.2871 45.4913 175.9711 176.0219 52.6313 -75.7786 176.3733 -62.9557 56.255 -177.6736 -57.0069 61.8194 -175.1324 -53.851 65.2303 -175.8592 -55.4122 63.5647 -61.2136 59.6484 179.2203 -179.2522 -58.3902 61.1817 56.5795 177.4415 -62.9866 -60.5987 60.1719 179.8059 -178.9291 -58.1585 61.4754 58.1188 178.8893 -61.4767 -59.9128 61.5762 -178.8785 -178.444 -56.9549 62.5904 57.772 179.261 -61.1937 -60.0261 60.4366 -179.7758 -178.2422 -57.7794 62.0081 58.0608 178.5236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.2907219999999 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,7,8,9,10,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:13.4,14.4,15.1,16.1/rA:38SSS1S1P4P4OOOOCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1s3;s2s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.050979 0.000000 3.536661 3.823774 0.000000 5.025028 3.527200 6.752276 0.000000 2.131509 3.238576 1.962883 6.051724 0.000000 3.231768 2.128962 5.071597 1.964599 4.132591 0.000000 3.045112 3.810401 2.979123 5.691142 1.635974 3.812813 0.000000 3.053424 4.679668 2.951100 7.483413 1.634623 5.525243 2.495151 0.000000 3.761967 3.000734 4.545694 3.004364 3.759636 1.634019 2.929126 5.156529 0.000000 3.111428 3.026199 5.689533 3.000286 4.231838 1.635897 3.775412 5.251909 2.487689 0.000000 3.600017 4.704605 4.281387 6.172317 2.650112 4.339935 1.417827 2.815973 3.562611 3.761013 0.000000 3.582147 5.296935 3.467091 8.423038 2.656110 6.503745 3.863840 1.417784 6.349530 6.243790 4.189329 0.000000 4.633542 3.537321 4.419853 3.517432 4.252067 2.656703 3.518491 5.749249 1.417707 3.857830 4.444119 6.906268 0.000000 4.379860 4.389493 6.716047 3.490501 5.193788 2.651375 4.354037 6.050878 2.989549 1.417600 3.980529 7.162162 4.344320 0.000000 4.873011 5.591666 5.293822 6.270547 3.946067 4.702328 2.387518 4.242960 3.600140 4.165884 1.513838 5.637203 4.368944 3.919026 0.000000 4.872044 6.711846 4.801471 9.686546 3.948394 7.742353 4.823068 2.387498 7.513420 7.271495 4.791292 1.513838 8.134297 8.019750 6.138716 0.000000 5.505499 4.807073 4.646648 4.870108 4.582090 3.948306 3.500856 5.857397 2.387395 4.813674 4.313189 7.121376 1.513783 5.020563 3.887085 8.188104 0.000000 4.794526 5.328014 7.459137 4.849190 5.701003 3.946552 4.941328 6.190278 4.327573 2.387273 4.191422 7.199359 5.720790 1.513800 4.232452 7.826531 6.268241 0.000000 4.100151 5.479929 4.472468 7.230705 2.908917 5.361261 2.065632 2.439640 4.618166 4.729378 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0.29681 0.33132 1.13224 0.85953 0.92409 0.94466 1.02746 1.27194 1.17550 0.24489 0.45296 0.43363 1.13224 0.85952 0.92294 0.94528 1.30962 1.07648 1.08888 0.47363 0.30944 0.32993 1.13223 0.85957 0.92357 0.93396 1.24413 1.03239 1.20263 0.44486 0.26449 0.41856 1.17432 0.81426 0.74890 0.57933 0.98054 0.72738 0.91548 0.13140 0.04421 0.08541 1.17433 0.81429 0.74878 0.56873 0.78484 0.98068 0.85364 0.02289 0.15669 0.10390 1.17434 0.81428 0.74909 0.57023 0.98508 0.70417 0.92958 0.16300 0.02569 0.08809 1.17433 0.81425 0.74826 0.57943 0.91522 0.85330 0.85070 0.13047 0.02776 0.10434 1.17418 0.81432 0.72638 0.68645 0.91935 0.93193 0.88718 0.19504 0.20347 0.15189 1.17419 0.81435 0.72808 0.66704 0.89577 0.91176 0.92804 0.15407 0.18294 0.20734 1.17418 0.81434 0.72747 0.67784 0.94672 0.93141 0.85991 0.23119 0.20218 0.10975 1.17419 0.81433 0.72805 0.67205 0.92612 0.86967 0.93910 0.20610 0.11578 0.22475 0.51826 0.23593 0.52212 0.25922 0.51707 0.24541 0.52111 0.26300 0.51901 0.24987 0.51849 0.25192 0.51852 0.24777 0.52110 0.24626 0.51351 0.23966 0.51207 0.25792 0.51196 0.27882 0.51244 0.26117 0.51148 0.25196 0.51088 0.27083 0.51019 0.22363 0.51291 0.27440 0.51142 0.27399 0.51400 0.26492 0.51162 0.24979 0.51103 0.27403 -2.1330 -3.8528 2.5614 5.0945 -152.2427 -152.9449 -157.4547 4.6729 12.4993 -0.4221 1.9714 1.2692 -3.2406 4.6729 12.4993 -0.4221 -163.6480 -117.5497 163.4554 21.0070 -68.9368 58.5545 -30.9868 -36.6905 63.2722 3.2383 -5814.2372 -2237.7050 -2043.4467 27.4903 345.2485 62.6788 108.0345 159.9635 93.6805 -1359.4173 -1371.9530 -713.4475 56.2527 60.6623 19.7967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.2907219999999 AuxInfo=1/0/N:15,16,11,12,7,8,5,3;17,18,13,14,9,10,6,4;1,2/E:2*(1,2)(3,4)(5,6);(1,2)/CRV:2*8.1;1.1,2.1/rA:38S1S1S1S1PPOOOOCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.235963 0.000000 3.828262 4.016440 0.000000 5.489517 3.644001 6.471718 0.000000 2.382531 3.615678 2.054040 6.438194 0.000000 3.627422 2.329214 5.118302 2.066070 4.618734 0.000000 3.320314 4.522918 3.159618 6.578577 1.721449 4.685316 0.000000 3.081427 4.897640 3.290775 8.013341 1.743279 6.111568 2.637321 0.000000 3.887589 3.267925 4.451446 3.250955 3.974780 1.736051 3.544348 5.560114 0.000000 3.574927 3.146320 6.089685 3.293921 5.013339 1.725537 4.846061 6.181527 2.617288 0.000000 3.502524 5.033529 4.570105 6.944524 2.791980 4.938853 1.500030 3.155838 3.944294 4.563185 0.000000 3.786376 5.425494 3.669433 8.821408 2.788102 7.046140 4.045000 1.494272 6.700004 7.228272 4.643006 0.000000 4.769703 3.913098 4.042148 3.636259 4.248828 2.780312 3.902188 5.953527 1.500922 4.052612 4.720502 6.986872 0.000000 4.972375 4.607626 7.307714 3.752275 6.212045 2.762617 5.708641 7.349959 3.275414 1.501049 5.214733 8.511914 4.656786 0.000000 4.901457 6.139813 5.521358 7.384374 4.054679 5.529990 2.411641 4.510371 4.240953 5.127035 1.524791 6.001354 4.895003 5.388053 0.000000 4.910119 6.773803 5.104390 10.177812 4.067464 8.320787 4.979865 2.412129 7.937459 8.288166 5.271201 1.525409 8.313769 9.490536 6.541667 0.000000 5.534968 5.174095 4.369524 5.027854 4.495507 4.060053 3.652307 6.045201 2.418107 4.980311 4.456978 7.210522 1.524436 5.353592 4.228384 8.403335 0.000000 5.363448 5.454850 8.223338 5.124653 6.834543 4.040978 6.305485 7.676572 4.558912 2.411448 5.488286 8.828572 6.013791 1.524350 5.683066 9.615084 6.589373 0.000000 3.757061 5.617350 4.945518 7.879421 3.039562 5.836803 2.125135 2.748979 4.981044 5.361391 1.105040 4.172373 5.739701 6.062849 2.197304 4.516538 5.478540 6.140887 0.000000 2.888275 4.358424 4.819584 6.215886 2.987805 4.174344 2.126168 3.533110 3.480745 3.570330 1.106329 4.933778 4.547029 4.274865 2.192422 5.653224 4.591012 4.485283 1.810169 0.000000 4.402644 5.709798 3.209190 8.994508 2.982223 7.338854 4.286485 2.123566 6.891762 7.751745 5.168525 1.106244 6.939977 9.049759 6.416900 2.195951 7.116145 9.516257 4.822179 5.558572 0.000000 3.340028 4.867936 3.865069 8.423032 3.028586 6.727196 4.505549 2.130265 6.657135 6.906287 5.045201 1.106979 7.035517 8.273153 6.503048 2.192140 7.483855 8.568977 4.666789 5.099876 1.803521 0.000000 5.585729 4.366137 4.918271 3.112891 5.285867 2.947180 5.003201 7.008049 2.127991 4.363079 5.754438 7.986308 1.106561 4.793122 5.850127 9.348702 2.201911 6.262002 6.793226 5.496532 7.914583 7.964009 0.000000 4.385446 3.453191 3.111128 3.932861 3.692195 3.037389 3.759634 5.430675 2.126654 4.448853 4.825245 6.294084 1.106375 5.326108 5.264687 7.697804 2.184950 6.621626 5.732035 4.707892 6.145455 6.305325 1.809997 0.000000 5.702805 4.936727 7.887072 3.261080 6.997941 2.944183 6.597416 8.237900 3.736441 2.131268 6.235927 9.336657 4.945751 1.106814 6.391615 10.389112 5.783957 2.194470 7.113360 5.311830 9.823421 9.033265 4.835339 5.635793 0.000000 5.256432 5.012544 7.130709 4.060039 6.079973 3.006744 5.309397 7.269662 2.904954 2.128010 4.825791 8.539083 4.191660 1.105805 4.725207 9.509687 4.624676 2.196132 5.765252 4.042530 9.014090 8.438283 4.366125 5.012383 1.806868 0.000000 5.055407 5.898567 5.498175 6.639346 4.290110 4.935541 2.662242 5.113862 3.501485 4.679173 2.172210 6.593159 4.098236 4.805654 1.102712 7.314933 3.362751 5.327376 3.107614 2.520058 6.921395 7.015634 4.967641 4.643716 5.722686 4.007090 0.000000 5.602228 6.877015 5.599536 8.202778 4.325630 6.392192 2.655170 4.617614 4.978198 6.150817 2.177617 6.055782 5.367821 6.441349 1.103020 6.493928 4.469746 6.780322 2.544070 3.108356 6.352123 6.718459 6.348609 5.658921 7.416293 5.729743 1.794591 0.000000 5.422283 6.766339 6.534338 7.902771 4.920775 6.052670 3.387322 5.180819 4.921946 5.349326 2.161476 6.654341 5.752730 5.406265 1.106049 7.032254 5.140363 5.425783 2.541155 2.546589 7.190698 7.117672 6.640667 6.203490 6.452304 4.767740 1.793821 1.791806 0.000000 4.747381 6.790324 5.715182 10.182109 4.346593 8.263386 5.117825 2.665716 7.977318 8.008280 5.102710 2.177925 8.543114 9.156086 6.401069 1.103077 8.669669 9.114844 4.245584 5.366568 3.110994 2.534948 9.575818 8.023009 10.088145 9.234518 7.235448 6.468831 6.735499 0.000000 5.543245 7.415288 5.298016 10.659216 4.315770 8.767629 4.928363 2.659995 8.175019 8.745306 5.224622 2.176056 8.467335 9.861025 6.314833 1.102885 8.358368 10.006810 4.414743 5.802552 2.537933 3.107213 9.537399 7.900993 10.799149 9.762138 7.145882 6.090431 6.812667 1.792604 0.000000 5.652709 7.380981 5.692368 10.887229 4.924182 9.107301 5.989462 3.386367 8.823249 9.139244 6.352522 2.162799 9.144386 10.399368 7.638031 1.105726 9.302550 10.526774 5.617099 6.692430 2.541937 2.537146 10.148605 8.447973 11.260386 10.473172 8.390380 7.577390 8.136988 1.791466 1.792437 0.000000 5.045493 5.124959 3.857035 5.662975 3.721243 4.338986 2.672826 5.136622 2.654531 5.039249 3.545197 6.364299 2.168162 5.529412 3.354104 7.470734 1.102318 6.593504 4.508990 3.868670 6.302918 6.741782 3.108378 2.514048 6.139549 4.817674 2.659422 3.497189 4.359317 7.735674 7.360573 8.403330 0.000000 6.138155 5.806883 5.418475 5.163241 5.309751 4.310575 4.243801 6.784064 2.682085 4.999050 4.734530 8.043897 2.180168 5.054031 4.206820 9.162973 1.103890 6.266224 5.799112 4.809209 8.035657 8.321610 2.543471 3.105748 5.452432 4.173545 3.183869 4.511612 4.958753 9.340103 9.089898 10.112280 1.801108 0.000000 6.341929 5.863454 4.515829 5.623616 5.063279 4.912231 4.351828 6.596724 3.390234 5.996153 5.328678 7.652454 2.157852 6.388168 5.074923 8.868856 1.105802 7.666438 6.285222 5.574082 7.403470 7.976597 2.551377 2.522289 6.736920 5.665016 4.266531 5.129766 6.031578 9.250982 8.766843 9.713198 1.790704 1.792496 0.000000 4.931345 5.467844 7.874705 5.752598 6.296542 4.326269 5.679725 6.957514 4.583780 2.656004 4.686966 8.151021 6.065028 2.175780 4.909672 8.822057 6.486684 1.103116 5.234940 3.704515 8.894566 7.966164 6.495733 6.615420 3.109079 2.538591 4.728246 6.006771 4.554340 8.273279 9.166603 9.763842 6.309561 6.213814 7.589515 0.000000 5.402019 5.398777 8.558860 5.221191 7.179633 4.281288 6.888784 7.956638 5.143795 2.657890 6.118334 8.977561 6.601069 2.174262 6.516319 9.757760 7.347936 1.102708 6.680536 5.049800 9.707821 8.590287 6.813555 7.092724 2.532758 3.108685 6.235892 7.619039 6.283230 9.211112 10.256557 10.598902 7.357415 7.124967 8.409627 1.790674 0.000000 6.436874 6.498072 9.162710 5.752714 7.788610 4.898496 7.107561 8.625837 5.286481 3.388678 6.220054 9.829442 6.674759 2.163268 6.185665 10.573560 7.127203 1.105842 6.881572 5.294316 10.514339 9.616428 6.836792 7.394108 2.545160 2.545446 5.774204 7.256124 5.805900 10.053023 10.911459 11.511623 7.190494 6.648809 8.187408 1.792958 1.793517 0.000000 0.3230732 0.1464985 0.1417509 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= 247 248 248 248 249 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14878 NPrTT= 68328 LenC2= 12240 LenP2D= 33700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.99D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 247 248 249 249 249 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -2890.50778021003 -2890.58757450486 -0.079794294828 -2890.49791178819 0.089662716669 -2889.94972625330 0.548185534895 -2889.95035051757 -0.000624264276 -2887.57213559040 2.378214927176 -2890.75033503593 -3.178199445536 -2891.03268650712 -0.282351471187 -2891.11886650640 -0.086179999281 -2891.15055006067 -0.031683554272 -2891.15270603910 -0.002155978422 -2891.15317547589 -0.000469436796 -2891.15322547790 -0.000050002003 -2891.15323197069 -0.000006492790 -2891.15323333227 -0.000001361583 -2891.15323353006 -0.000000197795 -2891.15323354422 -0.000000014154 -2891.15323354542 -0.000000001198 -2891.15323354556 -0.000000000149 -2891.15323354558 -0.000000000016 -2891.15323355 20 2.884276207175e+03 -1.203715310022e+04 3.667066585435e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.39194515e-01 -1.51579525e+00 1.00771278e+00 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 16 16 16 16 15 15 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.036114397 -0.066814110 -0.028729268 0.019332887 0.051605557 -0.041745821 -0.001244359 0.047010577 -0.007269716 0.042816062 0.015331442 -0.019918849 -0.004860863 0.043585433 0.010883683 0.033711353 -0.000923475 -0.005690560 0.019030039 0.018122023 0.024852113 -0.012712538 -0.042687452 0.021392153 -0.016786284 -0.015568564 0.037446062 -0.038234539 -0.022388694 -0.020164403 0.003711589 -0.031103303 0.017729795 -0.029623768 -0.002783687 -0.018144459 0.002557679 0.029218833 0.014472995 0.016639246 -0.022902289 0.021675386 0.004377846 0.007219800 0.003267391 0.002351929 -0.004651072 0.007422465 -0.005075581 -0.005519330 0.004681371 -0.006363058 -0.001603996 -0.006511164 -0.007996555 -0.002427763 -0.001018903 0.002894664 -0.008316946 -0.007668671 -0.000495302 0.009962868 -0.001940624 0.001618507 -0.001954818 -0.009981119 0.009786906 0.002453455 -0.003967657 -0.006088516 0.005908450 -0.006228939 0.010036092 0.002705786 -0.001794815 -0.000235877 0.004740647 0.008142145 0.006245186 0.001017973 -0.003085699 -0.003388549 0.002312392 0.004992193 -0.001009258 -0.007120740 0.001897130 0.001240067 -0.006366479 -0.000891778 -0.002945058 0.003346880 0.004430259 -0.004693081 0.000687203 -0.004703455 -0.006063005 -0.000450589 -0.001160375 0.005809487 -0.002217495 0.003753555 0.001804759 0.006642441 0.000723107 -0.006291201 -0.000559612 0.002952386 0.002237726 -0.002741920 -0.004950560 0.004019766 -0.002769424 0.004852646 0.066814110 0.017251852 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2891.24196670680 -2891.24197590685 -0.000009200045 -2891.24197463173 0.000001275117 -2891.24197607563 -0.000001443896 -2891.24197608640 -0.000000010768 -2891.24197609717 -0.000000010770 -2891.24197609830 -0.000000001138 -2891.24197609828 0.000000000027 -2891.24197609827 0.000000000011 -2891.24197610 9 2.881670532276e+03 -1.170330528205e+04 3.502573710914e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.135046 -88.131768 -88.077274 -88.074990 -76.498886 -76.498265 -18.808188 -18.807875 -18.805542 -18.804566 -9.967757 -9.966973 -9.963730 -9.956383 -9.902278 -9.901306 -9.899414 -9.888991 -7.733160 -7.729837 -7.677738 -7.675349 -6.469541 -6.469190 -5.757861 -5.754057 -5.752248 -5.749044 -5.741660 -5.738742 -5.704196 -5.701578 -5.690595 -5.689930 -5.688533 -5.687534 -4.686190 -4.685957 -4.685742 -4.685312 -4.684565 -4.684557 -0.970063 -0.967679 -0.937751 -0.934333 -0.738628 -0.723106 -0.706741 -0.695684 -0.689990 -0.676169 -0.672398 -0.619013 -0.584923 -0.579209 -0.569497 -0.563800 -0.528651 -0.519236 -0.471259 -0.466601 -0.444799 -0.435082 -0.433740 -0.428055 -0.421631 -0.416301 -0.396040 -0.391174 -0.375948 -0.370768 -0.362365 -0.355908 -0.353688 -0.350567 -0.347539 -0.346370 -0.335284 -0.333260 -0.330862 -0.327408 -0.320241 -0.309071 -0.302731 -0.300944 -0.299141 -0.273535 -0.265420 -0.262548 -0.257740 -0.243121 -0.238541 -0.226749 -0.223813 -0.222361 -0.217807 -0.132047 -0.121329 -0.108652 -0.044159 -0.042987 -0.034515 -0.030396 0.008060 0.014635 0.066144 0.070312 0.077030 0.078842 0.091062 0.097442 0.100182 0.101889 0.107679 0.111860 0.116371 0.122301 0.148758 0.153453 0.157799 0.158559 0.160051 0.161512 0.169766 0.175456 0.180965 0.181071 0.183396 0.183955 0.185731 0.189513 0.192444 0.196968 0.236902 0.242335 0.250130 0.253593 0.261253 0.263399 0.266041 0.268813 0.271521 0.275777 0.278672 0.280112 0.290540 0.295582 0.307990 0.319761 0.324889 0.328812 0.334694 0.378249 0.384290 0.401232 0.411282 0.418894 0.427911 0.429189 0.438764 0.450607 0.464551 0.478145 0.482854 0.496327 0.516635 0.518471 0.541635 0.550226 0.565086 0.576104 0.588538 0.601092 0.610302 0.618422 0.627144 0.629168 0.645897 0.659211 0.683377 0.701606 0.728894 0.747904 0.777485 0.782150 0.792718 0.796470 0.806766 0.828091 0.844033 0.852730 0.872204 0.882735 0.885429 0.918212 0.930716 0.935406 0.949356 0.954654 0.976400 0.998430 1.000304 1.022559 1.024748 1.043063 1.060970 1.064024 1.068090 1.071575 1.075271 1.083387 1.091306 1.112687 1.119679 1.139431 1.153647 1.202167 1.234158 1.236023 1.242726 1.281517 1.512048 1.513157 1.613724 1.615601 4.562434 4.595336 4.632350 4.641548 4.701919 4.717379 5.040772 5.067124 5.094105 5.103961 5.122113 5.125275 5.129832 5.143250 5.160006 5.184553 5.211032 5.220927 6.219337 6.234775 7.237111 7.254806 7.272840 7.299427 22.465276 22.469376 22.479693 22.486796 22.606177 22.607436 22.615860 22.625855 41.415438 41.418438 41.472236 41.475519 166.576175 166.602752 191.425234 191.452099 191.467396 191.505767 121.096410 121.096481 121.096293 121.096352 106.132529 106.132454 29.118256 29.118030 29.118174 29.118136 15.960606 15.960537 15.960138 15.960215 15.956684 15.956627 15.956479 15.956370 18.396377 18.396464 18.393055 18.393202 15.607393 15.607046 17.455132 17.455874 17.463717 17.463701 17.478139 17.477420 17.448380 17.448908 17.469522 17.470441 17.469338 17.470547 14.671768 14.672429 14.671198 14.674619 14.677448 14.675637 2.526264 2.526628 2.666945 2.666173 2.103400 1.812952 1.904080 1.573628 1.611449 2.015557 2.163020 2.523187 1.788871 1.801581 1.558116 1.551051 1.988200 2.071703 1.687106 1.691083 1.377483 1.217726 1.090607 1.193086 1.471690 1.886599 1.714669 1.628653 1.457688 1.468977 1.535502 1.376457 1.302291 1.257501 1.494770 1.233732 1.331636 1.237535 1.452866 1.371562 1.425582 2.043228 1.919271 2.041411 2.149392 1.958957 1.932552 2.098452 2.152089 2.044050 2.045167 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5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 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21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S S S S P P O O O O C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.065404 -0.028368 -0.211418 -0.212478 0.648955 0.616103 -0.465542 -0.482944 -0.468658 -0.465534 -0.200846 -0.216771 -0.218669 -0.211084 -0.668285 -0.650220 -0.668888 -0.650997 0.235972 0.238812 0.234680 0.226097 0.232811 0.241733 0.229874 0.229526 0.245538 0.233965 0.210406 0.232231 0.235487 0.214174 0.269502 0.215596 0.213892 0.230198 0.239383 0.211170 0.00000 -6.22888104e-01 -1.27950219e+00 1.33361924e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5832 -3.2522 3.3897 4.9572 -141.1841 -151.7372 -159.0009 -2.2831 13.3423 -1.8979 9.4566 -1.0964 -8.3602 -2.2831 13.3423 -1.8979 -139.2305 -74.6517 176.4521 25.8717 -59.0591 54.4438 -31.7296 -27.1719 66.9674 10.2582 -6596.8110 -2320.5673 -2382.3480 71.9037 560.0932 221.5996 70.2347 335.9880 47.3825 -1515.2395 -1613.4760 -790.0932 35.2085 113.4167 83.2940 0 -2891.2419761 5.1E-9 1.246E-5 7.0307753,-0.8151748,-6.2156005,-1.6974368,9.9196518,-1.4110458 C01 [X(C8H20O4P2S4)] -0.6228881 -1.2795022 1.3336192 @ -0.000026435 0.000021730 0.000028021 -0.000004186 -0.000006853 0.000003542 0.000001953 -0.000016819 0.000011109 -0.000020703 -0.000016492 -0.000000215 0.000042000 0.000024839 -0.000048268 0.000005186 -0.000007509 0.000000118 -0.000003588 0.000020164 0.000011604 -0.000020799 -0.000024163 0.000002154 0.000014801 0.000013204 -0.000005007 -0.000016268 0.000027076 -0.000037444 0.000015392 -0.000032887 0.000008983 -0.000007375 0.000013012 0.000008368 -0.000001808 -0.000023185 -0.000003342 0.000015829 -0.000022851 0.000023141 0.000003525 0.000005673 0.000001611 -0.000002779 0.000007097 0.000010740 -0.000000208 -0.000001940 -0.000005996 -0.000005294 0.000001038 -0.000007539 -0.000000807 0.000007192 0.000001460 -0.000001408 0.000003325 0.000002300 0.000000753 0.000006245 0.000005110 -0.000004366 0.000003258 0.000006754 0.000005638 -0.000000975 -0.000004143 0.000005558 0.000001146 -0.000005395 -0.000005460 -0.000004333 -0.000008758 -0.000003444 -0.000003654 -0.000007653 0.000003675 -0.000000141 -0.000002581 0.000004657 0.000001382 0.000001658 0.000002836 0.000001372 0.000001716 -0.000002565 0.000006344 0.000008896 0.000000310 0.000007798 0.000009496 -0.000003199 0.000006846 0.000010501 0.000007421 -0.000001373 -0.000000189 0.000007875 -0.000001335 -0.000004581 0.000008662 -0.000001378 -0.000004128 -0.000004280 -0.000002331 -0.000002648 -0.000006565 -0.000004245 -0.000004100 -0.000004535 -0.000006277 -0.000005295 350.2907219999999 AuxInfo=1/0/N:15,16,11,12,7,8,5,3;17,18,13,14,9,10,6,4;1,2/E:2*(1,2)(3,4)(5,6);(1,2)/CRV:2*8.1;1.1,2.1/rA:38S1S1S1S1PPOOOOCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000076179 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C8H20O4P2S4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 350.2907219999999 0 1 AuxInfo=1/0/N:15,16,11,12,7,8,5,3;17,18,13,14,9,10,6,4;1,2/E:2*(1,2)(3,4)(5,6);(1,2)/CRV:2*8.1;1.1,2.1/rA:38S1S1S1S1PPOOOOCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6670.inp" -scrdir="/scratch/" chk=000076179-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 000076179 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 32 32 32 32 31 31 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000601 0.000113 0.093139 0.027768 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.998637e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2427.8191289051 268 584 268 97 97 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.2907219999999 AuxInfo=1/0/N:15,16,11,12,7,8,5,3;17,18,13,14,9,10,6,4;1,2/E:2*(1,2)(3,4)(5,6);(1,2)/CRV:2*8.1;1.1,2.1/rA:38S1S1S1S1PPOOOOCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.235963 0.000000 3.828261 4.016439 0.000000 5.489517 3.644001 6.471717 0.000000 2.382530 3.615678 2.054040 6.438194 0.000000 3.627423 2.329215 5.118302 2.066069 4.618734 0.000000 3.320313 4.522918 3.159618 6.578577 1.721449 4.685317 0.000000 3.081425 4.897640 3.290774 8.013340 1.743278 6.111568 2.637320 0.000000 3.887589 3.267926 4.451446 3.250954 3.974780 1.736051 3.544349 5.560114 0.000000 3.574927 3.146320 6.089685 3.293922 5.013339 1.725538 4.846061 6.181526 2.617289 0.000000 3.502524 5.033529 4.570104 6.944523 2.791979 4.938853 1.500029 3.155838 3.944294 4.563185 0.000000 3.786375 5.425493 3.669432 8.821407 2.788102 7.046140 4.044999 1.494272 6.700003 7.228271 4.643006 0.000000 4.769703 3.913099 4.042148 3.636258 4.248829 2.780312 3.902189 5.953527 1.500922 4.052613 4.720502 6.986872 0.000000 4.972375 4.607626 7.307713 3.752275 6.212045 2.762617 5.708641 7.349958 3.275414 1.501049 5.214732 8.511914 4.656786 0.000000 4.901457 6.139813 5.521357 7.384373 4.054678 5.529990 2.411641 4.510370 4.240953 5.127035 1.524792 6.001353 4.895003 5.388053 0.000000 4.910118 6.773803 5.104390 10.177811 4.067464 8.320787 4.979865 2.412129 7.937459 8.288166 5.271201 1.525410 8.313770 9.490536 6.541667 0.000000 5.534968 5.174095 4.369524 5.027853 4.495507 4.060053 3.652307 6.045201 2.418107 4.980311 4.456978 7.210522 1.524435 5.353592 4.228385 8.403336 0.000000 5.363448 5.454851 8.223338 5.124654 6.834543 4.040979 6.305485 7.676571 4.558912 2.411448 5.488286 8.828571 6.013792 1.524350 5.683067 9.615084 6.589373 0.000000 3.757061 5.617351 4.945517 7.879421 3.039562 5.836804 2.125135 2.748979 4.981044 5.361391 1.105040 4.172373 5.739701 6.062848 2.197304 4.516539 5.478540 6.140888 0.000000 2.888274 4.358424 4.819584 6.215886 2.987805 4.174344 2.126168 3.533110 3.480745 3.570330 1.106329 4.933777 4.547030 4.274864 2.192422 5.653224 4.591012 4.485283 1.810169 0.000000 4.402643 5.709798 3.209190 8.994508 2.982223 7.338854 4.286485 2.123566 6.891762 7.751744 5.168525 1.106244 6.939977 9.049758 6.416900 2.195951 7.116145 9.516257 4.822179 5.558571 0.000000 3.340027 4.867936 3.865068 8.423032 3.028586 6.727196 4.505548 2.130265 6.657135 6.906287 5.045200 1.106979 7.035517 8.273153 6.503047 2.192140 7.483855 8.568976 4.666789 5.099875 1.803521 0.000000 5.585729 4.366137 4.918271 3.112890 5.285867 2.947180 5.003201 7.008048 2.127991 4.363080 5.754438 7.986308 1.106561 4.793123 5.850127 9.348702 2.201911 6.262003 6.793226 5.496533 7.914583 7.964009 0.000000 4.385446 3.453192 3.111128 3.932861 3.692196 3.037389 3.759634 5.430675 2.126655 4.448854 4.825245 6.294084 1.106376 5.326108 5.264687 7.697804 2.184949 6.621627 5.732035 4.707892 6.145455 6.305325 1.809997 0.000000 5.702806 4.936727 7.887072 3.261080 6.997941 2.944183 6.597416 8.237899 3.736441 2.131268 6.235927 9.336656 4.945751 1.106815 6.391616 10.389112 5.783957 2.194471 7.113360 5.311830 9.823421 9.033264 4.835339 5.635793 0.000000 5.256432 5.012544 7.130708 4.060039 6.079973 3.006743 5.309397 7.269662 2.904953 2.128010 4.825792 8.539083 4.191660 1.105804 4.725207 9.509687 4.624676 2.196132 5.765252 4.042530 9.014090 8.438282 4.366125 5.012383 1.806868 0.000000 5.055406 5.898567 5.498174 6.639346 4.290110 4.935541 2.662242 5.113861 3.501485 4.679173 2.172210 6.593159 4.098236 4.805654 1.102712 7.314933 3.362751 5.327376 3.107614 2.520058 6.921395 7.015633 4.967641 4.643716 5.722686 4.007090 0.000000 5.602228 6.877016 5.599536 8.202777 4.325630 6.392193 2.655170 4.617615 4.978198 6.150818 2.177617 6.055782 5.367822 6.441349 1.103020 6.493928 4.469747 6.780323 2.544069 3.108357 6.352123 6.718459 6.348609 5.658921 7.416294 5.729743 1.794591 0.000000 5.422283 6.766340 6.534338 7.902771 4.920775 6.052671 3.387322 5.180819 4.921946 5.349327 2.161476 6.654341 5.752730 5.406264 1.106049 7.032254 5.140363 5.425783 2.541155 2.546589 7.190698 7.117672 6.640667 6.203490 6.452304 4.767740 1.793821 1.791806 0.000000 4.747380 6.790324 5.715182 10.182109 4.346593 8.263386 5.117824 2.665716 7.977318 8.008279 5.102709 2.177925 8.543114 9.156085 6.401068 1.103077 8.669669 9.114844 4.245584 5.366568 3.110993 2.534948 9.575818 8.023010 10.088145 9.234517 7.235447 6.468831 6.735499 0.000000 5.543244 7.415288 5.298016 10.659215 4.315770 8.767629 4.928362 2.659995 8.175019 8.745305 5.224621 2.176056 8.467335 9.861024 6.314833 1.102885 8.358367 10.006810 4.414742 5.802552 2.537933 3.107213 9.537399 7.900993 10.799148 9.762138 7.145881 6.090431 6.812667 1.792605 0.000000 5.652708 7.380981 5.692368 10.887228 4.924182 9.107301 5.989461 3.386367 8.823250 9.139243 6.352521 2.162799 9.144387 10.399367 7.638031 1.105725 9.302550 10.526774 5.617099 6.692429 2.541937 2.537147 10.148605 8.447974 11.260386 10.473172 8.390379 7.577390 8.136988 1.791466 1.792437 0.000000 5.045493 5.124960 3.857035 5.662974 3.721243 4.338986 2.672827 5.136622 2.654531 5.039249 3.545197 6.364299 2.168163 5.529411 3.354104 7.470735 1.102319 6.593504 4.508990 3.868671 6.302918 6.741781 3.108378 2.514048 6.139549 4.817674 2.659422 3.497189 4.359317 7.735674 7.360573 8.403330 0.000000 6.138155 5.806883 5.418475 5.163240 5.309751 4.310575 4.243802 6.784063 2.682085 4.999050 4.734530 8.043897 2.180168 5.054031 4.206820 9.162973 1.103891 6.266224 5.799112 4.809209 8.035658 8.321610 2.543471 3.105748 5.452432 4.173544 3.183869 4.511612 4.958752 9.340103 9.089897 10.112280 1.801108 0.000000 6.341928 5.863454 4.515828 5.623615 5.063279 4.912231 4.351828 6.596723 3.390234 5.996154 5.328677 7.652453 2.157852 6.388168 5.074923 8.868856 1.105802 7.666438 6.285222 5.574082 7.403470 7.976596 2.551377 2.522288 6.736920 5.665016 4.266531 5.129766 6.031577 9.250981 8.766842 9.713198 1.790704 1.792496 0.000000 4.931345 5.467844 7.874704 5.752598 6.296541 4.326269 5.679725 6.957513 4.583779 2.656003 4.686966 8.151020 6.065028 2.175780 4.909672 8.822057 6.486684 1.103116 5.234940 3.704515 8.894566 7.966164 6.495733 6.615421 3.109079 2.538591 4.728246 6.006771 4.554339 8.273279 9.166602 9.763841 6.309560 6.213813 7.589515 0.000000 5.402020 5.398777 8.558859 5.221191 7.179633 4.281288 6.888784 7.956637 5.143795 2.657889 6.118334 8.977560 6.601069 2.174262 6.516320 9.757760 7.347936 1.102708 6.680537 5.049800 9.707821 8.590287 6.813556 7.092725 2.532757 3.108685 6.235892 7.619039 6.283230 9.211111 10.256556 10.598902 7.357415 7.124967 8.409627 1.790674 0.000000 6.436875 6.498073 9.162710 5.752714 7.788610 4.898496 7.107562 8.625837 5.286480 3.388678 6.220054 9.829442 6.674759 2.163268 6.185666 10.573560 7.127203 1.105842 6.881572 5.294316 10.514338 9.616428 6.836793 7.394109 2.545160 2.545446 5.774204 7.256125 5.805900 10.053023 10.911458 11.511623 7.190494 6.648809 8.187408 1.792958 1.793518 0.000000 C8H20O4P2S4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.2907219999999 AuxInfo=1/0/N:15,16,11,12,7,8,5,3;17,18,13,14,9,10,6,4;1,2/E:2*(1,2)(3,4)(5,6);(1,2)/CRV:2*8.1;1.1,2.1/rA:38S1S1S1S1PPOOOOCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3230732 0.1464985 0.1417509 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= 14878 NPrTT= 68328 LenC2= 12240 LenP2D= 33700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.99D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 249 249 249 249 249 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -2890.61667041243 -2890.63233965901 -0.015669246579 -2889.25935384649 1.372985812521 -2890.83214556025 -1.572791713761 -2891.03717327392 -0.205027713669 -2891.19585768752 -0.158684413597 -2891.23613773850 -0.040280050980 -2891.23967903849 -0.003541299986 -2891.24157773691 -0.001898698425 -2891.24192603425 -0.000348297337 -2891.24194461408 -0.000018579831 -2891.24195335125 -0.000008737169 -2891.24187226334 0.000081087905 -2891.24187169192 0.000000571420 -2891.24187254689 -0.000000854968 -2891.24187429166 -0.000001744773 -2891.24187442921 -0.000000137544 -2891.24187443867 -0.000000009468 -2891.24187444073 -0.000000002052 -2891.24187444091 -0.000000000180 -2891.24187444090 0.000000000011 -2891.24187444099 -0.000000000096 -2891.24187444 22 2.881671168171e+03 -1.170330723697e+04 3.502575065450e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645791. IVT= 238290 IEndB= 238290 NGot= 4160749568 MDV= 3510836198 LenX= 3510836198 LenY= 3510763933 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= 36046 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 4160748916 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659418894. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 9.87D+02 1.52D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 5.23D+02 3.42D+00. 114 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 4.57D+00 3.31D-01. 114 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 2.39D-03 4.45D-03. 78 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 4.42D-07 5.62D-05. 9 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 2.25D-11 3.71D-07. 3 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 3.33D-15 6.59D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 546 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.759 16.709 230.220 -0.258 -6.982 199.942 652.158 105.548 530.514 -7.174 -54.042 433.375 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2387.900S Fri Jun 9 09:50:30 2017 -88.13506 -88.13177 -88.07721 -88.07496 -76.49888 -76.49825 -18.80819 -18.80784 -18.80553 -18.80455 -9.96775 -9.96698 -9.96372 -9.95639 -9.90228 -9.90131 -9.89941 -9.88899 -7.73317 -7.72984 -7.67768 -7.67533 -6.46953 -6.46918 -5.75787 -5.75406 -5.75226 -5.74905 -5.74167 -5.73875 -5.70414 -5.70156 -5.69054 -5.68987 -5.68851 -5.68751 -4.68618 -4.68595 -4.68574 -4.68530 -4.68456 -4.68455 -0.97005 -0.96768 -0.93774 -0.93433 -0.73863 -0.72310 -0.70674 -0.69568 -0.68999 -0.67616 -0.67239 -0.61902 -0.58492 -0.57921 -0.56949 -0.56380 -0.52865 -0.51923 -0.47125 -0.46660 -0.44480 -0.43508 -0.43373 -0.42805 -0.42163 -0.41629 -0.39604 -0.39117 -0.37594 -0.37077 -0.36236 -0.35591 -0.35369 -0.35057 -0.34753 -0.34637 -0.33528 -0.33326 -0.33086 -0.32741 -0.32024 -0.30906 -0.30273 -0.30094 -0.29914 -0.27353 -0.26541 -0.26254 -0.25773 -0.24312 -0.23854 -0.22670 -0.22378 -0.22236 -0.21778 -0.13205 -0.12132 -0.10865 -0.04415 -0.04298 -0.03449 -0.03041 0.00810 0.01466 0.06617 0.07031 0.07704 0.07885 0.09108 0.09744 0.10019 0.10190 0.10768 0.11187 0.11638 0.12231 0.14876 0.15346 0.15781 0.15856 0.16005 0.16151 0.16978 0.17547 0.18097 0.18107 0.18340 0.18396 0.18573 0.18952 0.19245 0.19698 0.23692 0.24238 0.25016 0.25360 0.26130 0.26340 0.26604 0.26884 0.27153 0.27581 0.27868 0.28011 0.29061 0.29561 0.30801 0.31979 0.32492 0.32882 0.33477 0.37833 0.38429 0.40125 0.41132 0.41894 0.42793 0.42923 0.43877 0.45062 0.46455 0.47820 0.48286 0.49634 0.51665 0.51848 0.54175 0.55027 0.56509 0.57608 0.58859 0.60108 0.61031 0.61843 0.62715 0.62916 0.64588 0.65918 0.68333 0.70160 0.72889 0.74793 0.77747 0.78216 0.79275 0.79646 0.80676 0.82807 0.84403 0.85274 0.87220 0.88274 0.88544 0.91822 0.93073 0.93540 0.94934 0.95464 0.97640 0.99843 1.00030 1.02255 1.02474 1.04308 1.06097 1.06402 1.06808 1.07157 1.07527 1.08339 1.09131 1.11268 1.11968 1.13944 1.15364 1.20216 1.23416 1.23603 1.24275 1.28152 1.51205 1.51316 1.61373 1.61564 4.56244 4.59536 4.63235 4.64161 4.70194 4.71739 5.04076 5.06714 5.09409 5.10395 5.12211 5.12528 5.12986 5.14328 5.16006 5.18455 5.21105 5.22092 6.21934 6.23480 7.23711 7.25481 7.27286 7.29944 22.46528 22.46936 22.47970 22.48679 22.60618 22.60742 22.61586 22.62584 41.41546 41.41845 41.47225 41.47553 166.57618 166.60276 191.42524 191.45213 191.46741 191.50577 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S S S S P P O O O O C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.065196 -0.028657 -0.211532 -0.212496 0.648765 0.616616 -0.465622 -0.482941 -0.468748 -0.465712 -0.200488 -0.216699 -0.218777 -0.210977 -0.668289 -0.650240 -0.668801 -0.651013 0.235893 0.238729 0.234683 0.226085 0.232812 0.241766 0.229869 0.229490 0.245520 0.233957 0.210394 0.232227 0.235492 0.214178 0.269496 0.215577 0.213886 0.230191 0.239383 0.211179 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 S S S S P P O O O O C C C C C C C C -0.065196 -0.028657 -0.211532 -0.212496 0.648765 0.616616 -0.465622 -0.482941 -0.468748 -0.465712 0.274134 0.244068 0.255801 0.248382 0.021582 0.031658 0.030158 0.029740 0.00000 6.36927739e-01 1.80204250e+00 3.89604285e-01 3.26758999e+02 1.67085849e+01 2.30220333e+02 -2.57919177e-01 -6.98227800e+00 1.99942480e+02 -60.5730 -12.7348 -5.3161 -0.0017 -0.0015 -0.0008 6.4905 12.3650 21.7880 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -60.4092 10.5116 21.5879 24.9665 37.6617 38.8119 43.5213 50.7213 56.3065 58.9950 66.2884 78.4416 96.4130 101.8095 105.4104 112.7216 124.1671 138.2590 165.9239 184.3656 205.2725 215.3905 224.4220 238.9033 242.8911 248.4409 255.0993 260.7790 268.5404 283.5510 285.5448 312.4214 323.4064 378.1488 399.0574 412.2390 415.1562 448.5014 534.1388 564.0854 670.7399 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