Gaussian 09 GINC-KIMIK2028 CBGUSER 000003489 EM64L-G09RevD.01 12-Apr-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 282.2772999999998 0 1 AuxInfo=1/0/N:10,11,12,19,17,18,15,16,14,9,13,8,5,7,6,3,4,1,2/E:(1,2,3)(5,6)(7,8)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1/rA:34SSO1O1N2NN2CC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s5;;s1s5s8;s8;s8;s8;s1s6s7;s2;s14;s14;s15;s16;s17s18;s10;s10;s10;s11;s11;s11;s12;s12;s12;s6;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17316.inp" -scrdir="/scratch/" chk=000003489.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 000003489 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 32 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 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 1 1 2 2 2 2 5 5 6 6 7 8 8 8 8 10 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 18 19 9 13 3 4 6 14 7 9 13 29 13 9 10 11 12 20 21 22 23 24 25 26 27 28 15 16 17 30 18 31 19 32 19 33 34 1.6855 1.7154 1.4503 1.4509 1.7249 1.7695 1.384 1.2814 1.4554 1.0269 1.3159 1.5377 1.544 1.5441 1.5457 1.0962 1.0965 1.0964 1.0965 1.0965 1.0957 1.0961 1.0962 1.0956 1.3831 1.3833 1.3949 1.0855 1.3949 1.0855 1.3949 1.0861 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 3 4 4 6 7 2 2 13 5 9 9 9 10 10 11 1 1 5 8 8 8 20 20 21 8 8 8 23 23 24 8 8 8 26 26 27 1 1 6 2 2 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 2 2 2 2 2 2 5 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 4 6 14 6 14 14 9 13 29 29 13 10 11 12 11 12 12 5 8 8 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 6 7 7 15 16 16 17 30 30 18 31 31 19 32 32 19 33 33 18 34 34 85.1124 120.4609 109.3267 107.6179 109.7912 106.7996 101.0306 109.5369 115.9252 120.1524 116.0684 111.7529 109.6557 109.6668 113.851 109.2034 107.1743 107.1653 118.8173 118.1229 123.0596 111.3015 111.3352 111.3957 107.328 107.5967 107.6801 111.0977 110.9249 112.5479 107.4222 107.6369 106.9649 111.3791 110.7842 112.0016 107.8547 107.3194 107.2909 122.6368 114.7805 122.5828 119.157 119.1518 121.6912 119.1564 121.9563 118.8853 119.1524 121.9119 118.9342 119.9982 120.0085 119.9931 120.0014 120.0095 119.989 120.0004 119.9929 120.0067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 13 13 9 9 3 3 4 4 14 14 3 3 4 4 6 6 9 7 7 2 2 29 29 5 5 10 10 11 11 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 2 2 16 16 2 2 15 15 14 14 30 30 14 14 31 31 15 15 32 32 16 16 33 33 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 9 9 13 13 6 6 6 6 6 6 14 14 14 14 14 14 7 9 9 13 13 13 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 8 6 7 13 29 13 29 13 29 15 16 15 16 15 16 13 1 8 1 7 1 7 1 6 1 5 1 5 1 5 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 17 30 17 30 18 31 18 31 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 34 -0.0193 -179.8858 -179.995 0.0124 87.0276 -125.0358 -47.1716 100.765 -159.6972 -11.7607 -155.4414 24.5681 -24.7876 155.2219 89.9964 -89.9941 -0.0095 0.0205 179.88 159.5473 -20.4606 10.2788 -169.7292 -0.0044 -179.997 179.8649 0.0044 59.9596 -119.9008 -60.086 120.0536 -178.8442 -59.1415 61.0716 -58.6562 61.0465 -178.7405 57.1132 176.8159 -62.971 54.1126 173.5258 -66.6726 -66.0685 53.3447 173.1462 178.1563 -62.4305 57.371 -176.63 -56.5795 63.1721 -55.1917 64.8588 -175.3895 61.924 -178.0255 -58.2739 -179.9976 -0.5175 -0.0074 179.4727 179.9976 0.456 0.0074 -179.5342 0.0002 179.8768 -179.496 0.3806 -0.0002 -179.884 179.5552 -0.3286 0.0068 179.9393 -179.8698 0.0626 -0.0068 -179.9393 179.877 -0.0554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 204 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 34 34 34 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= 11628 NPrTT= 57733 LenC2= 9596 LenP2D= 29473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.58D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00227 0.00230 0.00245 0.00256 0.00390 0.00788 0.01029 0.01502 0.01741 0.02156 0.02157 0.02158 0.02164 0.02186 0.02235 0.02254 0.02312 0.02348 0.02694 0.03975 0.05033 0.05237 0.05341 0.05393 0.05439 0.05511 0.05595 0.05598 0.05613 0.10388 0.10862 0.11574 0.12645 0.14244 0.15085 0.15146 0.15716 0.15865 0.15992 0.15998 0.15999 0.16000 0.16001 0.16003 0.16008 0.16023 0.16029 0.16056 0.16098 0.16472 0.16518 0.17049 0.20339 0.22004 0.22009 0.22763 0.24530 0.24982 0.25078 0.25437 0.25978 0.27153 0.28033 0.28135 0.28216 0.28961 0.31691 0.34033 0.34077 0.34084 0.34086 0.34099 0.34133 0.34161 0.34308 0.34468 0.34999 0.35267 0.35268 0.35302 0.35335 0.36890 0.39764 0.42558 0.42914 0.43172 0.46359 0.46513 0.47348 0.48293 0.49734 0.58609 0.65148 0.74116 0.95000 RFO step: Lambda=-1.53953989D-07. 1 2 3 0.00164001 0.00000588 0.00000000 0.00000223 0.00000100 0.00000100 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3.55348 3.47941 3.04866 3.06164 3.58930 3.58519 2.64740 2.49544 2.60594 1.93604 2.52029 2.86833 2.93404 2.94394 2.94260 2.08916 2.08393 2.08446 2.08700 2.08893 2.08912 2.08895 2.08702 2.08945 2.65353 2.65380 2.67415 2.06958 2.67333 2.06888 2.67429 2.06863 2.67505 2.06865 2.06973 1.46395 2.13056 1.89342 1.90137 1.93232 1.88963 1.65725 2.01784 2.10224 1.97548 2.11468 1.96755 1.90230 1.90785 1.91306 1.91348 1.91330 1.91376 1.96665 2.10596 2.21051 1.90438 1.93948 1.93889 1.90197 1.90131 1.87705 1.93583 1.91149 1.94670 1.89178 1.88872 1.88785 1.91103 1.93661 1.94734 1.89137 1.88641 1.88952 2.11190 2.00875 2.16207 2.05429 2.05577 2.17197 2.04718 2.10524 2.13042 2.04654 2.10717 2.12928 2.09636 2.08807 2.09872 2.09714 2.08772 2.09831 2.10698 2.08815 2.08799 0.00415 -3.12672 3.10295 -0.00729 1.27382 -2.30768 -1.10798 1.59371 -3.05687 -0.35518 -2.65631 0.43593 -0.30386 2.78838 1.68116 -1.50979 -0.00532 -0.00046 3.12963 2.97116 -0.20463 0.30470 -2.87109 0.00876 -3.10046 -3.10628 0.04764 1.08577 -2.04349 -1.01224 2.14169 -3.13031 -1.03268 1.05643 -1.04266 1.05497 -3.13911 1.05898 -3.12658 -1.03746 1.03226 3.11955 -1.07441 -1.05198 1.03530 3.12454 3.12984 -1.06606 1.02317 -3.11481 -1.02784 1.08083 -1.02750 1.05947 -3.11505 1.07397 -3.12224 -1.01357 3.10859 -0.00543 0.01995 -3.09407 -3.10923 0.01138 -0.02063 3.09998 -0.00469 -3.13872 3.10890 -0.02513 0.00607 3.14139 -3.11425 0.02107 -0.00860 -3.13756 3.12539 -0.00357 0.00788 3.13684 -3.12740 0.00156 0.00006 -0.00006 -0.00012 -0.00003 0.00017 -0.00008 -0.00002 0.00006 0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00001 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 -0.00065 0.00063 0.00002 0.00030 0.00105 -0.00111 0.00008 0.00019 0.00016 0.00011 -0.00007 0.00012 0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00001 0.00012 0.00010 -0.00009 0.00002 -0.00007 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 0.00022 -0.00030 0.00001 -0.00004 -0.00012 0.00022 -0.00014 -0.00072 -0.00027 -0.00082 0.00014 0.00006 0.00003 -0.00004 -0.00002 -0.00001 -0.00002 0.00020 0.00005 -0.00026 -0.00003 -0.00002 0.00001 0.00004 0.00000 -0.00001 -0.00003 0.00001 0.00005 -0.00001 -0.00002 -0.00002 0.00003 -0.00003 -0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00026 0.00024 0.00006 0.00024 -0.00029 0.00017 -0.00021 0.00004 0.00015 -0.00006 -0.00009 0.00001 -0.00004 0.00004 0.00003 -0.00006 0.00003 -0.00006 0.00004 0.00002 0.00010 0.00004 -0.00031 -0.00004 0.00102 -0.00329 0.00101 -0.00330 0.00105 -0.00326 0.00142 0.00160 0.00163 0.00182 0.00165 0.00183 0.00011 -0.00014 -0.00007 -0.00240 -0.00270 0.00213 0.00182 -0.00002 0.00027 0.00027 0.00020 0.00024 0.00016 0.00027 0.00020 0.00004 0.00006 0.00005 0.00011 0.00013 0.00012 0.00007 0.00009 0.00008 -0.00023 -0.00025 -0.00023 -0.00031 -0.00033 -0.00031 -0.00027 -0.00029 -0.00027 0.00022 0.00022 0.00024 0.00026 0.00026 0.00028 0.00022 0.00022 0.00024 0.00001 0.00000 -0.00021 -0.00022 -0.00006 -0.00013 0.00015 0.00008 0.00014 0.00012 0.00016 0.00013 -0.00003 -0.00003 0.00003 0.00004 -0.00004 -0.00001 -0.00002 0.00001 -0.00001 -0.00004 -0.00002 -0.00005 -0.00011 -0.00001 -0.00008 0.00005 0.00075 -0.00009 -0.00003 0.00008 0.00005 0.00008 -0.00004 -0.00004 -0.00007 0.00005 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00017 0.00007 0.00016 0.00000 -0.00001 -0.00009 -0.00027 -0.00066 -0.00040 0.00003 0.00001 -0.00011 0.00010 -0.00003 0.00000 0.00002 0.00007 0.00006 -0.00013 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00007 0.00001 0.00003 0.00004 -0.00001 0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00006 0.00002 0.00004 0.00004 -0.00006 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 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0.00001 -0.00006 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00019 -0.00047 0.00008 0.00012 -0.00012 0.00020 -0.00024 -0.00100 -0.00094 -0.00122 0.00017 0.00006 -0.00007 0.00006 -0.00004 -0.00001 0.00000 0.00027 0.00011 -0.00039 -0.00002 -0.00002 -0.00001 0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00004 0.00002 -0.00005 -0.00024 0.00028 0.00009 0.00018 -0.00027 0.00015 -0.00020 0.00005 0.00014 -0.00005 -0.00009 0.00001 -0.00002 0.00001 0.00002 -0.00004 0.00002 -0.00005 0.00003 0.00003 0.00023 0.00054 -0.00057 -0.00034 0.00215 -0.00530 0.00220 -0.00524 0.00221 -0.00524 0.00193 0.00211 0.00215 0.00233 0.00234 0.00251 -0.00018 -0.00009 -0.00042 -0.00493 -0.00520 0.00304 0.00276 0.00037 0.00062 0.00039 0.00075 0.00045 0.00080 0.00045 0.00081 -0.00009 -0.00006 -0.00008 -0.00016 -0.00014 -0.00016 -0.00019 -0.00017 -0.00019 0.00012 0.00011 0.00012 0.00011 0.00010 0.00011 0.00015 0.00015 0.00015 -0.00001 0.00000 0.00002 0.00009 0.00010 0.00013 0.00004 0.00005 0.00007 0.00007 -0.00007 -0.00013 -0.00027 -0.00013 -0.00006 0.00006 0.00014 0.00008 0.00002 0.00022 0.00015 0.00005 0.00009 -0.00003 0.00001 0.00002 -0.00007 0.00008 0.00000 -0.00008 0.00000 -0.00012 -0.00004 3.55272 3.48003 3.04861 3.06198 3.59111 3.58400 2.64745 2.49571 2.60615 1.93623 2.52018 2.86841 2.93401 2.94396 2.94262 2.08917 2.08392 2.08446 2.08700 2.08893 2.08912 2.08896 2.08701 2.08945 2.65364 2.65390 2.67407 2.06959 2.67327 2.06888 2.67429 2.06863 2.67505 2.06865 2.06973 1.46398 2.13075 1.89295 1.90145 1.93244 1.88951 1.65746 2.01760 2.10125 1.97454 2.11345 1.96772 1.90237 1.90778 1.91312 1.91344 1.91329 1.91377 1.96693 2.10607 2.21013 1.90436 1.93946 1.93887 1.90201 1.90133 1.87706 1.93582 1.91148 1.94667 1.89178 1.88873 1.88787 1.91106 1.93663 1.94733 1.89136 1.88637 1.88954 2.11185 2.00851 2.16235 2.05438 2.05595 2.17171 2.04733 2.10504 2.13047 2.04668 2.10712 2.12919 2.09637 2.08805 2.09873 2.09716 2.08769 2.09833 2.10693 2.08817 2.08802 0.00438 -3.12618 3.10238 -0.00763 1.27597 -2.31298 -1.10578 1.58846 -3.05466 -0.36042 -2.65437 0.43804 -0.30170 2.79071 1.68350 -1.50727 -0.00550 -0.00055 3.12921 2.96623 -0.20983 0.30774 -2.86832 0.00913 -3.09984 -3.10589 0.04839 1.08621 -2.04269 -1.01179 2.14249 -3.13040 -1.03274 1.05635 -1.04283 1.05483 -3.13926 1.05879 -3.12674 -1.03765 1.03238 3.11966 -1.07429 -1.05187 1.03541 3.12465 3.12999 -1.06591 1.02332 -3.11483 -1.02784 1.08085 -1.02741 1.05958 -3.11492 1.07401 -3.12219 -1.01350 3.10866 -0.00549 0.01982 -3.09434 -3.10937 0.01131 -0.02057 3.10012 -0.00461 -3.13871 3.10912 -0.02498 0.00612 3.14148 -3.11428 0.02108 -0.00858 -3.13763 3.12547 -0.00357 0.00780 3.13684 -3.12752 0.00153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000021 0.009350 0.001642 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.635266e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 2 5 5 6 6 7 8 8 8 8 10 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 18 19 9 13 3 4 6 14 7 9 13 29 13 9 10 11 12 20 21 22 23 24 25 26 27 28 15 16 17 30 18 31 19 32 19 33 34 1.8804 1.8412 1.6133 1.6201 1.8994 1.8972 1.4009 1.3205 1.379 1.0245 1.3337 1.5179 1.5526 1.5579 1.5572 1.1055 1.1028 1.103 1.1044 1.1054 1.1055 1.1054 1.1044 1.1057 1.4042 1.4043 1.4151 1.0952 1.4147 1.0948 1.4152 1.0947 1.4156 1.0947 1.0953 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 3 3 3 4 4 6 7 2 2 13 5 9 9 9 10 10 11 1 1 5 8 8 8 20 20 21 8 8 8 23 23 24 8 8 8 26 26 27 1 1 6 2 2 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 2 2 2 2 2 2 5 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 4 6 14 6 14 14 9 13 29 29 13 10 11 12 11 12 12 5 8 8 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 6 7 7 15 16 16 17 30 30 18 31 31 19 32 32 19 33 33 18 34 34 83.8781 122.0723 108.4847 108.9405 110.7136 108.2676 94.9537 115.6137 120.4497 113.1868 121.162 112.7321 108.9939 109.3118 109.6104 109.6345 109.624 109.6505 112.6809 120.6627 126.6531 109.1131 111.1242 111.0901 108.9748 108.9371 107.5472 110.9149 109.5203 111.5374 108.3909 108.2157 108.1656 109.494 110.9597 111.5746 108.3675 108.0831 108.2616 121.003 115.0932 123.8775 117.702 117.7869 124.4448 117.2945 120.6215 122.0643 117.2582 120.7319 121.9986 120.1127 119.6378 120.2481 120.1571 119.6177 120.2242 120.7212 119.6419 119.633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 13 13 9 9 3 3 4 4 14 14 3 3 4 4 6 6 9 7 7 2 2 29 29 5 5 10 10 11 11 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 2 2 16 16 2 2 15 15 14 14 30 30 14 14 31 31 15 15 32 32 16 16 33 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 9 9 13 13 6 6 6 6 6 6 14 14 14 14 14 14 7 9 9 13 13 13 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 5 8 6 7 13 29 13 29 13 29 15 16 15 16 15 16 13 1 8 1 7 1 7 1 6 1 5 1 5 1 5 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 17 30 17 30 18 31 18 31 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 0.2377 -179.1477 177.786 -0.4178 72.9843 -132.2204 -63.4827 91.3127 -175.1458 -20.3504 -152.1952 24.9771 -17.4097 159.7626 96.3233 -86.5044 -0.3049 -0.0266 179.3144 170.2347 -11.7246 17.4582 -164.5011 0.5021 -177.6435 -177.977 2.7298 62.2098 -117.0834 -57.9972 122.7096 -179.3536 -59.1683 60.5291 -59.7403 60.4451 -179.8575 60.6751 -179.1396 -59.4422 59.1442 178.7369 -61.559 -60.2742 59.3185 179.0227 179.3266 -61.0807 58.6235 -178.4656 -58.8907 61.9269 -58.8716 60.7034 -178.479 61.5341 -178.891 -58.0734 178.1091 -0.311 1.1428 -177.2772 -178.146 0.6518 -1.1821 177.6156 -0.2688 -179.8355 178.1268 -1.4399 0.3479 179.9885 -178.4335 1.207 -0.4925 -179.7689 179.0716 -0.2048 0.4515 179.728 -179.1869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.2772999999998 AuxInfo=1/0/N:10,11,12,19,17,18,15,16,14,9,13,8,5,7,6,3,4,1,2/E:(1,2,3)(5,6)(7,8)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1/rA:34SSO1O1N2NN2CC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s5;;s1s5s8;s8;s8;s8;s1s6s7;s2;s14;s14;s15;s16;s17s18;s10;s10;s10;s11;s11;s11;s12;s12;s12;s6;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.303333 0.000000 5.060213 1.450349 0.000000 4.544302 1.450851 2.518328 0.000000 2.562288 4.353882 4.711434 4.199316 0.000000 2.784527 1.724899 2.595128 2.602875 3.624106 0.000000 2.562519 2.988022 3.361369 3.010037 1.383970 2.431522 0.000000 2.765695 6.407673 6.944347 6.281206 2.481221 5.225193 3.660092 0.000000 1.685540 4.877455 5.421855 4.832359 1.281426 3.740719 2.177971 1.537718 0.000000 4.096139 7.104863 7.478505 6.823839 2.782179 6.191181 4.161621 1.543988 2.519067 0.000000 3.208320 7.156834 7.563786 7.300105 3.524570 5.770111 4.537064 1.544147 2.519369 2.517277 0.000000 3.295060 7.065696 7.845592 6.764116 3.586385 5.869447 4.618705 1.545660 2.583757 2.486427 2.486410 0.000000 1.715418 2.699705 3.387162 3.046934 2.235355 1.455365 1.315894 3.810910 2.300218 4.735902 4.473744 4.566789 0.000000 5.365229 1.769544 2.605450 2.592356 5.968929 2.697141 4.639286 7.786183 6.291722 8.650118 8.447950 8.263889 4.035198 0.000000 5.775664 2.725673 3.836051 2.921859 6.542715 3.466571 5.318901 8.176569 6.761381 9.086906 8.951851 8.408172 4.660057 1.383149 0.000000 6.184064 2.725691 2.939491 3.824965 6.881664 3.466556 5.527963 8.689367 7.190007 9.582768 9.173553 9.278245 4.889817 1.383257 2.415930 0.000000 6.909818 4.023911 4.970167 4.297650 7.889454 4.658352 6.671816 9.411387 8.028840 10.395057 10.114919 9.564017 5.924558 2.395600 1.394926 2.789736 0.000000 7.254643 4.023912 4.315992 4.956087 8.172734 4.658331 6.839643 9.860169 8.392980 10.831192 10.311641 10.337254 6.106920 2.395643 2.789704 1.394926 2.415930 0.000000 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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 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 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 0.74103 1.22736 0.97754 1.00642 1.09492 0.81272 1.79321 1.80080 1.80522 0.21070 0.20888 0.20874 0.64496 0.75048 0.80004 0.26379 0.51970 0.75037 0.74091 1.22756 0.97510 1.00622 1.15571 0.38687 1.79925 1.79944 1.79988 0.20870 0.20819 0.20755 0.74004 0.74056 0.74965 0.50994 0.36355 0.26318 1.13256 0.85900 0.96236 1.01979 1.22534 1.01396 1.16078 0.44146 0.29071 0.39842 1.13255 0.85902 0.96052 1.02411 1.22341 1.23728 0.94287 0.43088 0.44785 0.25376 1.15996 0.82995 0.91045 0.78108 0.90040 1.04564 0.92734 0.02373 0.17270 0.23726 1.15927 0.83094 0.81142 0.86150 0.90413 1.01346 1.16108 0.19179 0.28278 0.46195 1.15988 0.83014 0.90001 0.75691 0.89870 1.05898 0.92624 0.04175 0.20012 0.25049 1.17437 0.81398 0.72735 0.47903 0.82382 0.87962 0.86894 0.03682 -0.01134 -0.03589 1.17437 0.81375 0.77856 0.50671 0.94196 0.85808 0.83165 -0.05362 0.13795 0.28406 1.17423 0.81423 0.72712 0.69967 0.89545 0.89520 0.92542 0.18804 0.14966 0.23168 1.17425 0.81425 0.72600 0.69609 0.92032 0.92548 0.86939 0.21261 0.22846 0.13430 1.17425 0.81426 0.72640 0.69414 0.92653 0.87782 0.90960 0.22093 0.15441 0.19832 1.17439 0.81407 0.78368 0.38730 0.85014 0.86989 0.86971 -0.02697 0.16032 0.21479 1.17424 0.81387 0.74698 0.52382 0.85736 0.88109 0.93344 0.01542 0.12028 0.07781 1.17435 0.81403 0.75532 0.52116 0.90835 0.82672 0.89936 0.09139 0.08696 0.17395 1.17435 0.81402 0.75649 0.52041 0.88687 0.85349 0.89292 0.00830 0.19013 0.14935 1.17438 0.81412 0.75815 0.50799 0.88455 0.84791 0.89231 0.00971 0.18895 0.12455 1.17438 0.81412 0.75828 0.50826 0.89460 0.83277 0.89715 0.08144 0.09954 0.14159 1.17441 0.81411 0.76101 0.51950 0.90946 0.83470 0.87230 0.15823 0.14462 0.03451 0.51463 0.28105 0.51245 0.25386 0.51222 0.25458 0.51343 0.25071 0.51360 0.26016 0.51538 0.27214 0.51320 0.26062 0.51352 0.25256 0.51575 0.27415 0.48243 0.16062 0.51239 0.19646 0.51188 0.19562 0.51805 0.23348 0.51796 0.23277 0.51851 0.23410 2.2210 7.9273 -2.4123 8.5788 -90.6414 -137.0079 -127.9967 4.2723 -1.8989 4.4753 27.9073 -18.4592 -9.4480 4.2723 -1.8989 4.4753 121.5340 16.8171 4.7890 26.0302 61.3691 -21.3796 32.1520 4.2194 7.1952 8.9876 -8468.6349 -1079.3296 -653.0170 257.2497 -161.8666 146.1553 10.9960 -57.4856 40.2477 -1770.9495 -1660.1773 -275.8189 77.0011 29.0817 54.7020 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 0 282.2772999999998 AuxInfo=1/0/N:10,11,12,19,17,18,15,16,14,9,13,8,5,7,6,3,4,1,2/E:(1,2,3)(5,6)(7,8)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1/rA:34SSO1O1N2NN2CC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s5;;s1s5s8;s8;s8;s8;s1s6s7;s2;s14;s14;s15;s16;s17s18;s10;s10;s10;s11;s11;s11;s12;s12;s12;s6;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.592275 0.000000 5.282549 1.613282 0.000000 5.138561 1.620148 2.829012 0.000000 2.682306 4.540388 4.748067 4.755812 0.000000 2.812013 1.899378 2.855408 2.899889 3.595249 0.000000 2.692884 3.142277 3.431466 3.496861 1.400945 2.393893 0.000000 2.958219 6.740318 7.082438 6.982606 2.537868 5.329144 3.765219 0.000000 1.880420 5.223212 5.609862 5.530339 1.320528 3.851846 2.303463 1.517856 0.000000 4.290838 7.374191 7.531980 7.464408 2.841670 6.256354 4.241405 1.552627 2.499715 0.000000 3.393030 7.439724 7.622349 7.964132 3.558409 5.879642 4.627795 1.557867 2.508951 2.542266 0.000000 3.354085 7.390895 8.014881 7.430693 3.599374 5.906693 4.662710 1.557158 2.512995 2.541523 2.546218 0.000000 1.841225 2.857284 3.515699 3.486843 2.277137 1.379005 1.333683 3.984810 2.487494 4.878216 4.647591 4.658371 0.000000 5.535279 1.897203 2.861642 2.855035 6.177058 2.798097 4.814059 8.112950 6.620269 8.955204 8.657525 8.618995 4.134320 0.000000 6.115489 2.836897 4.083791 3.100428 6.925512 3.606979 5.614141 8.745378 7.291061 9.630367 9.408027 9.029643 4.879249 1.404186 0.000000 6.116760 2.838245 3.145453 4.106004 6.869413 3.494807 5.535870 8.732509 7.266942 9.613182 9.058980 9.366912 4.822929 1.404331 2.484873 0.000000 7.168255 4.152097 5.221615 4.497959 8.231946 4.776843 6.934682 9.930189 8.504610 10.902676 10.492879 10.159602 6.097110 2.407621 1.415100 2.849245 0.000000 7.168327 4.152356 4.532552 5.234672 8.184465 4.692608 6.871311 9.918057 8.483245 10.886811 10.183257 10.456647 6.051671 2.406906 2.848323 1.414663 2.460360 0.000000 7.631449 4.665765 5.398801 5.388775 8.782206 5.218701 7.470932 10.457718 9.031669 11.469756 10.840427 10.812548 6.593066 2.769113 2.452479 2.452998 1.415173 1.415576 0.000000 5.122751 8.463162 8.621773 8.544677 3.938792 7.283406 5.335695 2.181040 3.456986 1.105537 2.764715 2.771911 5.906059 10.012325 10.667482 10.653525 11.919665 11.906446 12.483598 0.000000 4.572022 7.213715 7.136281 7.431440 2.752275 6.227691 4.094420 2.204738 2.752843 1.102770 2.800076 3.513177 4.886570 8.857300 9.664663 9.412810 10.950113 10.729881 11.427166 1.797536 0.000000 4.557703 7.192168 7.444917 7.049216 2.803445 6.256660 4.136032 2.204515 2.763440 1.103047 3.513977 2.790852 4.904787 8.843194 9.420874 9.632758 10.739343 10.923075 11.419512 1.797339 1.779406 0.000000 3.720548 7.282089 7.233250 7.944745 3.502234 5.839816 4.501970 2.207940 2.760953 2.797580 1.104391 3.517052 4.650593 8.548981 9.438091 8.832077 10.532654 9.997772 10.780165 3.130310 2.602226 3.815331 0.000000 4.406769 8.521529 8.699952 8.985006 4.482534 6.966460 5.647651 2.190829 3.467361 2.768832 1.105415 2.786600 5.720554 9.750253 10.471335 10.159659 11.551127 11.271210 11.913213 2.530427 3.132675 3.785704 1.792191 0.000000 2.994147 7.322614 7.617756 7.949567 3.983432 5.606603 4.811745 2.216668 2.790318 3.518574 1.105516 2.797250 4.517286 8.331255 9.038827 8.672821 10.024178 9.697733 10.319276 3.780261 3.824903 4.383817 1.790295 1.790557 0.000000 4.378929 8.478140 9.048423 8.509700 4.513433 6.990369 5.675287 2.189873 3.469959 2.763912 2.789827 1.105423 5.729777 9.716445 10.130144 10.439057 11.247611 11.522963 11.889409 2.533829 3.785755 3.113261 3.805534 2.573312 3.146935 0.000000 3.653493 7.190985 7.925423 6.994839 3.571910 5.880816 4.560205 2.207890 2.764762 2.800947 3.517502 1.104401 4.664019 8.475684 8.772926 9.362261 9.947962 10.465457 10.725064 3.147295 3.813443 2.596509 4.379657 3.805411 3.814198 1.791943 0.000000 2.955111 7.280216 8.024684 7.414032 4.026561 5.642965 4.853022 2.216640 2.799003 3.518307 2.793284 1.105689 4.535870 8.298405 8.645396 9.006788 9.676381 9.996467 10.296852 3.783396 4.383852 3.820186 3.812995 3.135071 2.588625 1.789769 1.790962 0.000000 2.963959 2.487889 3.617254 3.393967 4.372805 1.024507 3.301748 5.775579 4.386097 6.865688 6.243430 6.158914 2.100810 2.684331 3.256557 3.350163 4.250984 4.321354 4.692597 7.839629 6.941328 6.897991 6.311410 7.306827 5.803910 7.235751 6.160391 5.718584 0.000000 6.027673 2.938009 4.379753 2.623116 6.686865 3.711444 5.436950 8.500107 7.078124 9.321411 9.321160 8.668541 4.803567 2.176642 1.095173 3.465153 2.201676 3.942708 3.457778 10.349290 9.435329 9.002079 9.435438 10.352918 9.014343 9.763874 8.290293 8.333880 3.439123 0.000000 6.027408 2.942180 2.706825 4.425635 6.584490 3.517252 5.294683 8.475285 7.033207 9.289481 8.692563 9.271918 4.701787 2.177634 3.465662 1.094803 3.943414 2.200285 3.457497 10.323052 8.978075 9.386052 8.343377 9.791882 8.358328 10.315712 9.349328 8.976371 3.590578 4.350347 0.000000 7.824409 5.012107 6.186485 5.087570 8.951156 5.593756 7.694996 10.569518 9.181993 11.556454 11.198254 10.663450 6.851692 3.405683 2.175519 3.943857 1.094670 3.451260 2.182148 12.554105 11.680429 11.336070 11.318108 12.230753 10.710779 11.739573 10.384830 10.148113 5.010389 2.538043 5.037944 0.000000 7.823862 5.012879 5.136704 6.211141 8.873686 5.465857 7.593747 10.548878 9.146584 11.529709 10.679828 11.159438 6.779758 3.405023 3.942960 2.174919 3.451054 1.094681 2.182264 12.531574 11.312824 11.642451 10.423803 11.758862 10.164219 12.202363 11.248466 10.682290 5.115232 5.037259 2.535984 4.353903 0.000000 8.567418 5.760930 6.454893 6.444553 9.837738 6.256843 8.541783 11.438263 10.037096 12.494583 11.772781 11.748231 7.624989 3.864366 3.441956 3.442184 2.176112 2.176377 1.095254 13.493575 12.467595 12.461817 11.726738 12.833916 11.198358 12.813300 11.677295 11.179262 5.667434 4.364082 4.363213 2.508306 2.508170 0.000000 0.8202409 0.1271874 0.1214360 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= 223 223 223 223 223 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 57733 LenC2= 9423 LenP2D= 28792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.12D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 222 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1574.91195344367 -1574.46348957695 0.448463866725 -1575.27672576393 -0.813236186978 -1575.01439891173 0.262326852197 -1575.57736452821 -0.562965616475 -1575.61519294924 -0.037828421037 -1575.62682056818 -0.011627618941 -1575.62800694275 -0.001186374571 -1575.62808895153 -0.000082008777 -1575.62810666430 -0.000017712764 -1575.62810826901 -0.000001604712 -1575.62807555264 0.000032716366 -1575.62807489452 0.000000658117 -1575.62807585074 -0.000000956220 -1575.62807603169 -0.000000180948 -1575.62807607720 -0.000000045506 -1575.62807607989 -0.000000002695 -1575.62807608003 -0.000000000137 -1575.62807608007 -0.000000000038 -1575.62807608005 0.000000000017 -1575.62807608 20 1.572213889692e+03 -7.136790145975e+03 2.274629368055e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.73826600e-01 3.11885817e+00 -9.49089098e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019843952 0.076298703 -0.033845470 0.031292197 0.082350316 -0.044953283 0.012038422 -0.147439465 -0.089955579 -0.045754489 -0.000206338 0.171499222 0.014384357 -0.042031612 0.015717235 -0.069893363 0.032137345 -0.014441558 0.023269219 -0.027129030 0.004454009 -0.011218838 -0.003661026 0.000617332 -0.108116099 0.025811982 0.011271137 0.002242099 -0.006196569 -0.000998660 0.000492607 -0.004318926 -0.006502909 0.011706472 0.001689807 0.005236431 0.076895774 -0.018376951 -0.007092304 0.018387602 0.019769021 -0.008801505 -0.003804237 0.012085943 0.016106788 0.004170631 -0.008275187 -0.017892412 0.004042327 0.006832162 0.007664784 0.007984159 -0.001719838 -0.007690561 0.010281518 0.005706363 -0.001044412 -0.004992005 0.005258885 -0.001274222 0.001948367 -0.004451522 -0.001717952 0.002882079 -0.001634408 0.003675371 0.000723926 -0.004773832 -0.003807791 -0.005410538 0.000697464 0.002475422 0.004521718 0.005563577 -0.001845574 -0.005483548 -0.001710125 -0.001773386 0.001290941 -0.000789163 0.006280441 0.003808101 0.006071750 -0.003167278 0.003258511 -0.004044762 -0.000256697 -0.005923551 -0.002694328 0.004708206 -0.004670689 -0.006147903 -0.001971421 0.001077230 0.003696604 0.004468526 0.003190461 -0.001490091 -0.004674605 0.005534686 0.003121154 -0.000467323 0.171499222 0.032857463 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1575.72266899203 -1575.72268520970 -0.000016217676 -1575.72266799229 0.000017217410 -1575.72268660360 -0.000018611308 -1575.72268757278 -0.000000969186 -1575.72268762255 -0.000000049768 -1575.72268764367 -0.000000021118 -1575.72268764572 -0.000000002044 -1575.72268764573 -0.000000000012 -1575.72268764581 -0.000000000087 -1575.72268764577 0.000000000048 -1575.72268765 11 1.569844643857e+03 -7.002341675796e+03 2.209323181894e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 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 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 -88.323665 -88.127302 -18.784850 -18.784685 -14.062799 -14.035639 -14.027879 -10.011883 -9.980608 -9.970248 -9.955948 -9.955389 -9.949999 -9.949664 -9.949077 -9.940013 -9.893439 -9.892958 -9.882928 -7.913604 -7.728236 -5.933239 -5.932526 -5.930558 -5.749870 -5.746313 -5.739462 -0.996055 -0.953554 -0.901323 -0.871557 -0.825890 -0.777172 -0.742287 -0.725062 -0.721546 -0.717815 -0.657138 -0.625037 -0.619315 -0.591847 -0.585597 -0.574056 -0.545027 -0.519203 -0.498784 -0.483877 -0.451099 -0.449228 -0.445768 -0.429540 -0.420232 -0.414928 -0.413300 -0.404610 -0.388391 -0.384997 -0.381823 -0.371321 -0.358940 -0.352005 -0.347746 -0.338595 -0.323244 -0.319330 -0.314372 -0.296112 -0.295275 -0.283948 -0.275074 -0.270823 -0.263493 -0.259055 -0.255614 -0.251809 -0.250876 -0.216686 -0.209777 -0.122725 -0.096491 -0.081335 -0.061527 -0.044729 -0.042982 -0.017499 -0.011046 0.024544 0.038320 0.055351 0.059481 0.085635 0.087525 0.101816 0.109599 0.113062 0.116679 0.118359 0.126877 0.129550 0.131851 0.158902 0.159804 0.162762 0.171556 0.172438 0.184825 0.186706 0.193370 0.203995 0.207867 0.223492 0.227261 0.235928 0.239465 0.243866 0.255413 0.264872 0.279520 0.283711 0.289039 0.291985 0.299695 0.305327 0.311352 0.314427 0.317651 0.321254 0.327903 0.337463 0.346343 0.353880 0.359522 0.360884 0.368070 0.373559 0.376216 0.382912 0.388227 0.406781 0.409667 0.420558 0.422680 0.430359 0.433614 0.453690 0.454876 0.470612 0.490911 0.499924 0.504975 0.524356 0.540142 0.554291 0.556923 0.563744 0.576584 0.577333 0.582878 0.585547 0.599911 0.610440 0.622233 0.624506 0.640506 0.659617 0.674725 0.683505 0.685515 0.702428 0.723349 0.741172 0.778238 0.811087 0.813408 0.824375 0.841986 0.861088 0.882914 0.888938 0.902496 0.904473 0.926237 0.943542 0.956427 0.968717 0.975462 0.996284 1.016502 1.032504 1.050546 1.083404 1.088432 1.093756 1.129114 1.133442 1.136614 1.143905 1.165594 1.213270 1.246645 1.255741 1.274358 1.311723 1.343603 1.389319 1.406733 1.441983 1.517519 1.572091 5.043628 5.083688 5.100168 5.105486 5.154458 5.208802 7.358361 7.450282 22.247149 22.392451 22.445061 22.487651 22.512591 22.591071 22.594800 22.620903 22.627242 22.641126 22.693538 22.730396 31.446032 31.469311 31.545832 41.411881 41.433259 191.596237 191.711657 121.098469 121.095927 29.118291 29.118083 22.045935 22.046360 22.046993 15.955951 15.953346 15.953628 15.954824 15.954957 15.956117 15.955986 15.956220 15.960221 15.956644 15.956660 15.956341 18.408888 18.392915 17.471079 17.476739 17.478465 17.455520 17.459989 17.471304 2.576619 1.949309 2.866888 2.048096 1.538272 1.724355 1.952668 1.896669 1.629431 2.036953 2.436963 1.340946 1.377572 1.493229 1.730343 1.714440 1.764130 1.308745 1.797190 1.656041 1.542007 1.627828 1.806661 1.432225 1.326605 1.443045 1.876928 1.366012 1.618554 1.237552 1.425643 1.034893 1.504313 1.039339 1.374392 1.137419 1.096194 1.364197 1.407729 1.301382 1.329293 1.830978 1.623933 1.203779 1.985515 2.108402 2.264671 2.010013 2.050496 2.234395 1.823217 3.230294 1.904584 1.409988 1.966302 2.143305 2.664119 2.728078 2.276334 2.823502 2.593071 1.608847 1.792847 1.362356 1.226480 1.189484 1.424340 1.236243 1.088191 1.174816 1.345731 1.678860 1.649138 1.020501 1.238701 1.132765 0.932027 1.281519 0.978260 1.139704 1.210338 1.281238 1.368359 1.398968 1.483102 1.475226 1.261173 1.434342 1.810161 1.468809 1.223291 1.261280 1.492472 1.558562 1.486790 1.634265 1.227920 1.901402 1.854256 1.702363 1.648577 2.000703 1.471526 1.630183 2.246415 2.196214 2.104734 1.971047 2.034073 0.962260 2.127810 1.875018 2.277339 2.534563 2.324273 2.091487 2.021990 2.345175 1.920039 2.619987 2.470777 2.537214 2.055901 2.793826 2.525517 2.303774 2.396529 2.509837 2.374092 2.409156 2.650050 2.086250 2.153774 2.052119 2.329114 2.194930 2.183456 2.313031 2.677133 2.600065 2.444405 2.383253 2.505702 2.534283 2.667614 2.651532 2.553126 2.674807 2.676230 2.800621 2.979182 2.893123 2.839098 2.933653 2.842035 3.179443 3.164848 2.950516 3.116032 3.024696 2.886022 2.860810 2.698221 2.640459 2.723112 2.754640 2.604182 2.576591 2.875438 2.594382 2.715050 2.723373 3.337896 2.618750 2.681304 3.595067 3.928345 4.121720 4.012974 2.966952 4.064583 4.669371 13.857336 13.870742 13.887530 13.848261 13.813965 13.860437 29.737898 29.796585 57.407242 57.401944 57.408842 57.407249 57.406060 57.396578 57.394621 57.398020 57.394706 57.397569 57.386234 57.382480 80.089272 80.072626 80.044541 105.855557 105.852517 495.373710 495.319659 1.569844643857D+03 PT4240.500S 2017-04-12T13:12:40.000+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 30 31 32 33 34 S S O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.383128 1.117696 -0.504365 -0.512244 0.011493 -0.678320 -0.023227 0.243318 -0.273464 -0.700715 -0.701159 -0.696654 -0.097316 -0.144323 -0.251606 -0.246339 -0.202607 -0.202132 -0.222856 0.204320 0.233684 0.233199 0.235860 0.226236 0.212477 0.226181 0.233916 0.210096 0.356955 0.291142 0.292503 0.248468 0.249268 0.247389 0.00000 -14.03564 -14.02788 -10.01188 -9.98061 -9.97025 -9.95595 -9.95539 -9.95000 -9.94966 -9.94908 -9.94001 -9.89344 -9.89296 -9.88293 -7.91360 -7.72824 -5.93324 -5.93253 -5.93056 -5.74987 -5.74631 -5.73946 -0.99605 -0.95355 -0.90132 -0.87156 -0.82589 -0.77717 -0.74229 -0.72506 -0.72155 -0.71782 -0.65714 -0.62504 -0.61931 -0.59185 -0.58560 -0.57406 -0.54503 -0.51920 -0.49878 -0.48388 -0.45110 -0.44923 -0.44577 -0.42954 -0.42023 -0.41493 -0.41330 -0.40461 -0.38839 -0.38500 -0.38182 -0.37132 -0.35894 -0.35201 -0.34775 -0.33859 -0.32324 -0.31933 -0.31437 -0.29611 -0.29527 -0.28395 -0.27507 -0.27082 -0.26349 -0.25905 -0.25561 -0.25181 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0.76039 0.53135 0.88798 0.81398 0.89242 0.16953 0.16881 -0.00055 0.51047 0.29001 0.50922 0.25680 0.50938 0.26002 0.50975 0.25775 0.51019 0.27261 0.51064 0.27582 0.51016 0.27214 0.50977 0.25827 0.51076 0.27668 0.48327 0.16643 0.50569 0.19983 0.50595 0.20195 0.51319 0.23902 0.51312 0.23893 0.51374 0.24313 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 S S O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.187220 1.015101 -0.472666 -0.482642 -0.037977 -0.603517 -0.056018 0.225787 -0.157980 -0.681448 -0.677285 -0.680535 -0.036345 -0.100041 -0.259375 -0.236106 -0.198928 -0.200066 -0.212509 0.199527 0.233983 0.230601 0.232500 0.217199 0.213531 0.217702 0.231967 0.212561 0.350302 0.294479 0.292100 0.247792 0.247955 0.243128 0.00000 1.29534188e+00 2.86170483e+00 -1.00662153e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2924 7.2737 -2.5586 8.3841 -85.7482 -138.1423 -128.8323 6.4734 -2.5715 6.0647 31.8261 -20.5680 -11.2580 6.4734 -2.5715 6.0647 114.8521 5.1866 -42.2252 23.2370 70.0554 -36.5951 35.9440 2.5025 -9.5429 8.9925 -8870.9197 -1160.7567 -775.3943 372.2965 -166.9053 164.4268 76.3949 -118.1253 113.8286 -1872.5546 -1726.6524 -317.5797 79.0221 7.0460 75.2883 0 -1575.7226876 3.197E-9 3.941E-5 23.6619058,-15.2918252,-8.3700806,4.8127787,-1.9118556,4.5089452 C01 [X(C12H15N3O2S2)] 1.2953419 2.8617048 -1.0066215 @ 0.000095251 0.000013371 0.000018314 0.000172841 -0.000150521 0.000037094 0.000000341 0.000105470 0.000066559 0.000007180 -0.000004226 -0.000031098 0.000036648 -0.000058047 0.000024249 -0.000110924 0.000068852 -0.000135196 -0.000012172 -0.000032102 0.000003964 0.000022363 -0.000014483 0.000043318 -0.000069809 0.000012956 -0.000028630 -0.000003458 0.000000754 -0.000002760 -0.000002329 0.000010863 -0.000043029 -0.000024687 -0.000004097 -0.000013069 -0.000073819 0.000081864 -0.000010469 -0.000075613 -0.000040956 0.000043126 0.000031106 0.000010985 -0.000002614 0.000015746 0.000007576 -0.000003746 -0.000016385 -0.000007813 0.000001854 -0.000006459 0.000002833 0.000011902 -0.000003784 -0.000004117 -0.000001745 0.000010010 -0.000004520 0.000000221 0.000000365 0.000004934 -0.000001543 -0.000002107 0.000000438 -0.000005788 -0.000000649 0.000000322 0.000008263 0.000009901 -0.000005076 -0.000001281 -0.000004316 -0.000012424 0.000008084 0.000009116 0.000003492 0.000000500 -0.000003553 -0.000000996 -0.000007763 -0.000006110 -0.000008630 -0.000000592 0.000016738 0.000009553 0.000010671 -0.000003388 0.000002003 -0.000007524 0.000001123 0.000006076 0.000008559 -0.000001919 0.000000956 -0.000003922 -0.000000621 0.000004653 0.000008357 -0.000006626 0.000000055 0.000005732 282.2772999999998 AuxInfo=1/0/N:10,11,12,19,17,18,15,16,14,9,13,8,5,7,6,3,4,1,2/E:(1,2,3)(5,6)(7,8)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1/rA:34SSO1O1N2NN2CC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s5;;s1s5s8;s8;s8;s8;s1s6s7;s2;s14;s14;s15;s16;s17s18;s10;s10;s10;s11;s11;s11;s12;s12;s12;s6;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000003489 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H15N3O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2772999999998 0 1 AuxInfo=1/0/N:10,11,12,19,17,18,15,16,14,9,13,8,5,7,6,3,4,1,2/E:(1,2,3)(5,6)(7,8)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1/rA:34SSO1O1N2NN2CC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s5;;s1s5s8;s8;s8;s8;s1s6s7;s2;s14;s14;s15;s16;s17s18;s10;s10;s10;s11;s11;s11;s12;s12;s12;s6;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18130.inp" -scrdir="/scratch/" chk=000003489-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000003489 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 32 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 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| 0.000179 0.000049 0.095107 0.029232 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.822869e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1647.4511473318 236 540 236 78 78 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 34 34 34 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 0 282.2772999999998 AuxInfo=1/0/N:10,11,12,19,17,18,15,16,14,9,13,8,5,7,6,3,4,1,2/E:(1,2,3)(5,6)(7,8)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1/rA:34SSO1O1N2NN2CC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s5;;s1s5s8;s8;s8;s8;s1s6s7;s2;s14;s14;s15;s16;s17s18;s10;s10;s10;s11;s11;s11;s12;s12;s12;s6;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.592274 0.000000 5.282549 1.613282 0.000000 5.138561 1.620148 2.829013 0.000000 2.682307 4.540388 4.748067 4.755813 0.000000 2.812013 1.899378 2.855407 2.899890 3.595249 0.000000 2.692884 3.142277 3.431467 3.496862 1.400945 2.393893 0.000000 2.958219 6.740318 7.082439 6.982606 2.537868 5.329144 3.765218 0.000000 1.880420 5.223212 5.609863 5.530339 1.320529 3.851846 2.303463 1.517855 0.000000 4.290838 7.374191 7.531980 7.464409 2.841669 6.256354 4.241404 1.552627 2.499715 0.000000 3.393030 7.439724 7.622349 7.964132 3.558409 5.879641 4.627795 1.557867 2.508950 2.542266 0.000000 3.354085 7.390895 8.014881 7.430693 3.599374 5.906692 4.662709 1.557159 2.512995 2.541523 2.546219 0.000000 1.841224 2.857284 3.515700 3.486844 2.277137 1.379005 1.333683 3.984809 2.487494 4.878216 4.647590 4.658370 0.000000 5.535278 1.897203 2.861641 2.855035 6.177058 2.798098 4.814059 8.112950 6.620269 8.955204 8.657525 8.618994 4.134321 0.000000 6.115488 2.836897 4.083791 3.100428 6.925512 3.606979 5.614142 8.745378 7.291061 9.630367 9.408026 9.029642 4.879249 1.404186 0.000000 6.116760 2.838245 3.145452 4.106005 6.869413 3.494807 5.535871 8.732509 7.266942 9.613181 9.058980 9.366912 4.822930 1.404331 2.484873 0.000000 7.168254 4.152097 5.221614 4.497959 8.231946 4.776843 6.934682 9.930189 8.504610 10.902675 10.492879 10.159601 6.097110 2.407621 1.415100 2.849245 0.000000 7.168327 4.152356 4.532551 5.234672 8.184465 4.692608 6.871312 9.918057 8.483246 10.886811 10.183257 10.456647 6.051672 2.406907 2.848323 1.414663 2.460360 0.000000 7.631449 4.665764 5.398800 5.388775 8.782206 5.218702 7.470933 10.457718 9.031669 11.469756 10.840426 10.812548 6.593066 2.769113 2.452479 2.452997 1.415174 1.415576 0.000000 5.122751 8.463162 8.621774 8.544677 3.938792 7.283406 5.335694 2.181040 3.456986 1.105537 2.764715 2.771912 5.906058 10.012325 10.667481 10.653525 11.919665 11.906447 12.483598 0.000000 4.572023 7.213714 7.136281 7.431440 2.752274 6.227691 4.094420 2.204738 2.752843 1.102771 2.800076 3.513178 4.886569 8.857299 9.664663 9.412810 10.950112 10.729881 11.427166 1.797536 0.000000 4.557703 7.192168 7.444918 7.049216 2.803444 6.256659 4.136032 2.204514 2.763440 1.103047 3.513977 2.790852 4.904786 8.843193 9.420873 9.632758 10.739342 10.923075 11.419512 1.797339 1.779406 0.000000 3.720548 7.282089 7.233250 7.944745 3.502234 5.839815 4.501970 2.207940 2.760953 2.797580 1.104391 3.517052 4.650592 8.548982 9.438091 8.832077 10.532654 9.997772 10.780165 3.130310 2.602226 3.815331 0.000000 4.406769 8.521529 8.699952 8.985005 4.482533 6.966459 5.647650 2.190829 3.467360 2.768832 1.105415 2.786600 5.720553 9.750253 10.471334 10.159659 11.551126 11.271210 11.913213 2.530427 3.132675 3.785703 1.792191 0.000000 2.994147 7.322614 7.617756 7.949567 3.983432 5.606603 4.811745 2.216668 2.790317 3.518573 1.105515 2.797250 4.517285 8.331255 9.038827 8.672821 10.024178 9.697733 10.319276 3.780261 3.824904 4.383816 1.790295 1.790557 0.000000 4.378929 8.478140 9.048423 8.509701 4.513433 6.990369 5.675286 2.189873 3.469959 2.763912 2.789827 1.105424 5.729777 9.716445 10.130144 10.439057 11.247611 11.522964 11.889409 2.533829 3.785755 3.113260 3.805534 2.573310 3.146935 0.000000 3.653493 7.190986 7.925423 6.994839 3.571910 5.880816 4.560205 2.207890 2.764762 2.800947 3.517502 1.104401 4.664019 8.475683 8.772925 9.362261 9.947962 10.465457 10.725064 3.147296 3.813443 2.596509 4.379657 3.805410 3.814198 1.791943 0.000000 2.955112 7.280216 8.024684 7.414032 4.026561 5.642965 4.853022 2.216640 2.799003 3.518307 2.793284 1.105688 4.535870 8.298405 8.645396 9.006788 9.676381 9.996468 10.296853 3.783396 4.383852 3.820185 3.812995 3.135070 2.588625 1.789769 1.790961 0.000000 2.963959 2.487889 3.617254 3.393967 4.372806 1.024508 3.301749 5.775580 4.386097 6.865688 6.243429 6.158914 2.100811 2.684331 3.256557 3.350163 4.250983 4.321355 4.692597 7.839629 6.941328 6.897991 6.311411 7.306827 5.803911 7.235751 6.160391 5.718584 0.000000 6.027673 2.938009 4.379753 2.623116 6.686865 3.711445 5.436950 8.500108 7.078125 9.321411 9.321160 8.668540 4.803567 2.176642 1.095173 3.465153 2.201675 3.942708 3.457778 10.349290 9.435329 9.002079 9.435439 10.352918 9.014343 9.763874 8.290293 8.333881 3.439124 0.000000 6.027408 2.942180 2.706824 4.425635 6.584490 3.517252 5.294683 8.475284 7.033207 9.289480 8.692562 9.271918 4.701788 2.177635 3.465662 1.094803 3.943414 2.200285 3.457496 10.323051 8.978075 9.386051 8.343377 9.791881 8.358328 10.315711 9.349328 8.976371 3.590578 4.350348 0.000000 7.824409 5.012107 6.186485 5.087570 8.951157 5.593756 7.694996 10.569518 9.181993 11.556454 11.198253 10.663449 6.851692 3.405683 2.175519 3.943857 1.094670 3.451260 2.182149 12.554105 11.680429 11.336069 11.318108 12.230752 10.710779 11.739573 10.384830 10.148113 5.010389 2.538043 5.037944 0.000000 7.823862 5.012879 5.136703 6.211141 8.873687 5.465858 7.593748 10.548878 9.146585 11.529710 10.679828 11.159438 6.779759 3.405023 3.942961 2.174919 3.451054 1.094681 2.182264 12.531574 11.312824 11.642451 10.423804 11.758862 10.164220 12.202364 11.248467 10.682291 5.115232 5.037259 2.535984 4.353904 0.000000 8.567418 5.760930 6.454892 6.444553 9.837738 6.256843 8.541783 11.438263 10.037096 12.494583 11.772780 11.748231 7.624990 3.864366 3.441956 3.442184 2.176112 2.176377 1.095254 13.493575 12.467595 12.461817 11.726738 12.833915 11.198358 12.813300 11.677295 11.179263 5.667434 4.364083 4.363213 2.508307 2.508170 0.000000 C12H15N3O2S2 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 0 282.2772999999998 AuxInfo=1/0/N:10,11,12,19,17,18,15,16,14,9,13,8,5,7,6,3,4,1,2/E:(1,2,3)(5,6)(7,8)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1/rA:34SSO1O1N2NN2CC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s5;;s1s5s8;s8;s8;s8;s1s6s7;s2;s14;s14;s15;s16;s17s18;s10;s10;s10;s11;s11;s11;s12;s12;s12;s6;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8202409 0.1271874 0.1214360 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= 11628 NPrTT= 57733 LenC2= 9423 LenP2D= 28792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.12D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 222 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1574.98625294519 -1574.09586137992 0.890391565271 -1575.16886183268 -1.073000452765 -1575.38647975773 -0.217617925050 -1575.57871530627 -0.192235548537 -1575.64111270472 -0.062397398453 -1575.71578193529 -0.074669230571 -1575.72049951518 -0.004717579887 -1575.72250713874 -0.002007623566 -1575.72277118319 -0.000264044447 -1575.72282186021 -0.000050677017 -1575.72282485510 -0.000002994888 -1575.72265041046 0.000174444638 -1575.72264997075 0.000000439704 -1575.72265055608 -0.000000585326 -1575.72265082181 -0.000000265732 -1575.72265098047 -0.000000158657 -1575.72265099235 -0.000000011881 -1575.72265099459 -0.000000002236 -1575.72265099470 -0.000000000116 -1575.72265099475 -0.000000000045 -1575.72265099472 0.000000000030 -1575.72265099 22 1.569844919521e+03 -7.002342202282e+03 2.209323484434e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 939524096 MDV= 548272610 LenX= 548272610 LenY= 548216473 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728732. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 5.45D+02 1.05D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 3.54D+02 5.09D+00. 102 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 1.67D+00 2.27D-01. 102 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 1.01D-03 4.89D-03. 78 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 1.59D-07 4.27D-05. 12 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 2.00D-11 5.47D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 3.19D-15 7.09D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 501 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.519 17.680 167.326 0.770 -1.685 158.803 465.867 33.721 412.335 1.485 -8.564 373.070 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2219.200S 2017-04-12T13:22:12.000+02:00 -88.32366 -88.12730 -18.78485 -18.78467 -14.06280 -14.03564 -14.02788 -10.01189 -9.98060 -9.97025 -9.95594 -9.95538 -9.94999 -9.94966 -9.94907 -9.94001 -9.89343 -9.89295 -9.88293 -7.91360 -7.72824 -5.93323 -5.93252 -5.93055 -5.74987 -5.74631 -5.73946 -0.99605 -0.95356 -0.90132 -0.87156 -0.82588 -0.77717 -0.74229 -0.72506 -0.72154 -0.71781 -0.65714 -0.62503 -0.61932 -0.59184 -0.58560 -0.57405 -0.54503 -0.51919 -0.49878 -0.48387 -0.45110 -0.44922 -0.44576 -0.42954 -0.42023 -0.41493 -0.41330 -0.40461 -0.38839 -0.38500 -0.38182 -0.37131 -0.35894 -0.35200 -0.34774 -0.33860 -0.32325 -0.31933 -0.31437 -0.29612 -0.29527 -0.28395 -0.27507 -0.27082 -0.26349 -0.25905 -0.25561 -0.25181 -0.25087 -0.21669 -0.20978 -0.12272 -0.09648 -0.08133 -0.06153 -0.04473 -0.04298 -0.01750 -0.01105 0.02455 0.03832 0.05535 0.05948 0.08565 0.08753 0.10183 0.10960 0.11307 0.11669 0.11836 0.12687 0.12955 0.13185 0.15891 0.15980 0.16277 0.17157 0.17244 0.18485 0.18671 0.19338 0.20400 0.20789 0.22350 0.22727 0.23593 0.23948 0.24398 0.25547 0.26489 0.27952 0.28370 0.28902 0.29198 0.29969 0.30531 0.31135 0.31443 0.31766 0.32124 0.32790 0.33746 0.34639 0.35388 0.35955 0.36089 0.36806 0.37356 0.37628 0.38291 0.38828 0.40682 0.40966 0.42056 0.42269 0.43037 0.43360 0.45369 0.45488 0.47061 0.49091 0.49993 0.50499 0.52436 0.54014 0.55428 0.55692 0.56373 0.57659 0.57734 0.58288 0.58555 0.59991 0.61040 0.62221 0.62450 0.64049 0.65964 0.67474 0.68352 0.68552 0.70244 0.72336 0.74118 0.77825 0.81109 0.81342 0.82439 0.84198 0.86110 0.88292 0.88895 0.90251 0.90447 0.92626 0.94356 0.95644 0.96871 0.97549 0.99626 1.01655 1.03251 1.05055 1.08341 1.08845 1.09377 1.12913 1.13345 1.13664 1.14390 1.16560 1.21328 1.24665 1.25574 1.27436 1.31173 1.34360 1.38932 1.40673 1.44198 1.51749 1.57208 5.04363 5.08369 5.10015 5.10548 5.15446 5.20881 7.35837 7.45029 22.24716 22.39245 22.44506 22.48766 22.51260 22.59107 22.59481 22.62091 22.62725 22.64113 22.69354 22.73041 31.44603 31.46931 31.54583 41.41188 41.43327 191.59624 191.71166 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 S S O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.187136 1.015105 -0.472677 -0.482633 -0.037984 -0.603536 -0.055956 0.225858 -0.157944 -0.681454 -0.677247 -0.680560 -0.036405 -0.099814 -0.259511 -0.236217 -0.198901 -0.200048 -0.212558 0.199511 0.233967 0.230596 0.232485 0.217189 0.213529 0.217706 0.231975 0.212579 0.350302 0.294497 0.292113 0.247799 0.247949 0.243150 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 S S O O N N N C C C C C C C C C C C C 0.187136 1.015105 -0.472677 -0.482633 -0.037984 -0.253234 -0.055956 0.225858 -0.157944 -0.017380 -0.014044 -0.018301 -0.036405 -0.099814 0.034986 0.055895 0.048899 0.047900 0.030592 0.00000 -1.18742824e+00 -3.07558456e+00 1.04655523e-01 3.11518798e+02 1.76795296e+01 1.67325963e+02 7.69668671e-01 -1.68544367e+00 1.58802864e+02 -15.5343 -4.6129 -1.7277 -0.0012 -0.0007 0.0014 10.0015 13.0938 31.1856 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.0191 11.8365 31.1765 33.1460 38.3919 84.0119 90.3687 139.6418 145.2624 179.1642 189.9143 201.1460 204.0278 236.0209 248.4273 253.5642 261.7085 268.4558 297.0794 313.1921 345.2840 357.5473 373.3554 401.9562 403.8397 425.4664 447.2644 481.8232 515.3948 566.0407 574.7080 582.2465 601.4360 609.3897 652.2031 677.7335 690.5607 750.8425 763.8075 809.8096 827.3070 854.2718 926.3844 933.0167 938.6392 953.7929 957.7547 967.1920 977.2542 986.8364 1003.9978 1007.8555 1008.7257 1023.3865 1032.9368 1048.3759 1078.4262 1127.9732 1174.9436 1179.1674 1204.8391 1215.7764 1249.5113 1296.3222 1304.8704 1376.5752 1380.1261 1383.3154 1404.3095 1436.8191 1451.5649 1452.2376 1460.6550 1462.6880 1466.3219 1473.6414 1478.4722 1487.7858 1504.2592 1575.5057 1603.2429 2977.0952 2979.7439 2992.6820 3073.7605 3079.1100 3084.5667 3087.7482 3093.8752 3107.1284 3141.1048 3149.6811 3157.2687 3166.7765 3177.1640 3534.5701 3.2163 5.7729 6.8323 7.1994 5.2026 6.6039 4.8214 5.4516 7.0116 3.6740 1.1816 3.4309 3.1199 3.5573 5.3528 1.3551 1.2226 1.6004 3.1222 2.9347 3.6728 3.9959 9.2025 3.9416 2.8642 7.7378 4.4598 3.9340 3.7451 7.4511 9.1329 5.7722 6.4773 7.7292 6.6990 7.5871 2.5150 4.9075 1.5906 3.4129 15.7135 1.2393 1.7408 1.7085 1.3407 1.2048 4.1038 12.4381 6.0895 1.4015 4.4457 4.1245 1.3484 1.3903 1.4727 2.1437 1.5675 3.1932 1.0567 1.1249 2.8373 3.0927 2.8411 1.7259 1.2978 1.1818 1.1886 8.2317 1.2498 2.2551 1.0481 2.0178 1.1250 1.0488 2.7648 1.0502 1.0754 2.9715 1.8012 5.7603 6.9095 1.0346 1.0349 1.0360 1.1003 1.0996 1.1010 1.1003 1.0994 1.1001 1.0860 1.0886 1.0928 1.0971 1.1017 1.0790 0.0001 0.0005 0.0039 0.0047 0.0045 0.0275 0.0232 0.0626 0.0872 0.0695 0.0251 0.0818 0.0765 0.1168 0.1946 0.0513 0.0493 0.0680 0.1624 0.1696 0.2580 0.3010 0.7558 0.3752 0.2752 0.8253 0.5256 0.5381 0.5861 1.4066 1.7773 1.1529 1.3805 1.6911 1.6789 2.0533 0.7066 1.6301 0.5467 1.3187 6.3366 0.5329 0.8802 0.8763 0.6960 0.6458 2.2179 6.8554 3.4265 0.8042 2.6403 2.4684 0.8084 0.8579 0.9258 1.3882 1.0741 2.3937 0.8595 0.9215 2.4267 2.6933 2.6135 1.7088 1.3019 1.3195 1.3339 9.2807 1.4522 2.7429 1.3012 2.5072 1.4141 1.3220 3.5025 1.3437 1.3849 3.8754 2.4014 8.4243 10.4639 5.4028 5.4139 5.4668 6.1248 6.1423 6.1718 6.1809 6.2002 6.2577 6.3134 6.3631 6.4183 6.4825 6.5524 7.9419 0.7070 0.5429 2.4070 0.6307 0.2281 1.3850 1.6725 1.9662 0.4242 19.1049 0.2130 27.3554 30.1482 15.2918 5.3052 6.5449 4.9623 15.6965 9.5785 3.4897 3.4792 4.7066 46.7276 67.4309 3.6525 122.5860 0.8035 33.1431 5.5521 65.8785 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