Gaussian 09 GINC-KIMIK2065 CBGUSER 000257591 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 360.34119999999984 0 1 AuxInfo=1/0/N:22,23,16,18,17,19,12,14,13,15,20,21,10,11,4,5,6,7,8,9,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)(19,20)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,17.1,18.1/rA:37SSSO1O1O1O1OOC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;s1s2;s1;s1;s2;s2;;;s1;s2;s10;s11;s10;s11;s12;s13;s14;s15;s8s16s18;s9s17s19;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25855.inp" -scrdir="/scratch/" chk=000257591.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257591 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 32 32 32 16 16 16 16 16 16 12 12 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 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 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 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 R38 1 1 1 1 2 2 2 2 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 22 22 22 23 23 23 3 4 5 10 3 6 7 11 20 22 21 23 12 14 13 15 16 24 17 25 18 26 19 27 20 28 21 29 20 30 21 31 32 33 34 35 36 37 2.1401 1.4276 1.4342 1.6962 2.1116 1.4295 1.4421 1.7014 1.3654 1.4514 1.3644 1.4521 1.403 1.4101 1.4017 1.4084 1.3919 1.0986 1.3932 1.0985 1.3867 1.104 1.3852 1.0974 1.4068 1.0845 1.4053 1.0852 1.4128 1.0891 1.4155 1.0884 1.0939 1.0988 1.0936 1.0939 1.0988 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 3 3 3 6 6 7 1 20 21 1 1 12 2 2 13 10 10 16 11 11 17 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 8 8 16 9 9 17 8 8 8 32 32 33 9 9 9 35 35 36 1 1 1 1 1 1 2 2 2 2 2 2 3 8 9 10 10 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 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 4 5 10 5 10 10 6 7 11 7 11 11 2 22 23 12 14 14 13 15 15 16 24 24 17 25 25 18 26 26 19 27 27 20 28 28 21 29 29 20 30 30 21 31 31 16 18 18 17 19 19 32 33 34 33 34 34 35 36 37 36 37 37 105.9236 101.4761 102.2064 121.7596 112.3492 110.4754 108.6156 103.6975 98.4312 121.4044 110.5024 111.38 112.6764 118.4741 118.4468 119.6489 120.4848 119.866 120.061 120.0217 119.9151 120.9614 119.7541 119.2836 120.8326 119.8749 119.2915 120.3546 120.1604 119.4817 120.5518 119.7763 119.6706 118.2506 120.1464 121.6031 118.3451 120.0501 121.6046 118.7956 121.4865 119.7173 118.6071 121.9461 119.4467 125.3717 112.8584 121.7697 125.5297 112.7228 121.7473 110.2769 101.6138 110.288 110.9871 112.1522 111.0463 110.2656 101.5913 110.2686 111.0169 112.1875 111.0279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 10 3 3 4 4 5 5 6 7 11 3 3 6 6 7 7 22 22 20 20 20 23 23 21 21 21 1 1 14 14 1 1 12 12 2 2 15 15 2 2 13 13 10 10 24 24 11 11 25 25 10 10 26 26 11 11 27 27 12 12 28 28 13 13 29 29 14 14 30 30 15 15 31 31 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 3 3 3 10 10 10 10 10 10 3 3 3 11 11 11 11 11 11 20 20 22 22 22 21 21 23 23 23 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 2 2 2 12 14 12 14 12 14 1 1 1 13 15 13 15 13 15 16 18 32 33 34 17 19 35 36 37 16 24 16 24 18 26 18 26 17 25 17 25 19 27 19 27 20 28 20 28 21 29 21 29 20 30 20 30 21 31 21 31 8 18 8 18 9 19 9 19 8 16 8 16 9 17 9 17 -41.5349 -169.5921 76.2587 97.943 -82.2564 -148.9507 30.8498 -9.3982 170.4023 96.015 -34.3785 -148.9261 -93.3431 86.1114 20.2322 -160.3133 158.29 -22.2555 0.7239 -179.4197 61.9012 179.6588 -62.511 0.3845 -179.7815 62.0387 179.8138 -62.3971 179.2757 -0.3788 -0.5261 179.8195 -179.2703 1.39 0.5298 -178.8099 179.4349 -0.9351 -0.0202 179.6099 -179.4954 0.9241 -0.0402 -179.6206 0.2065 -179.7676 179.8626 -0.1116 -0.1175 -179.9806 -179.7497 0.3872 -0.217 -179.9519 179.1271 -0.6077 0.2339 -179.9083 179.8148 -0.3274 179.9559 0.1115 -0.0704 -179.9148 -179.859 0.3211 0.0019 -179.818 -179.9677 -0.1053 -0.228 179.6343 179.7786 -0.3803 -0.0829 179.7582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 222 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 37 37 37 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= 15931 NPrTT= 79128 LenC2= 12712 LenP2D= 37628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.06D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00490 0.00824 0.01013 0.01249 0.01282 0.01842 0.01885 0.01954 0.01983 0.02014 0.02043 0.02066 0.02075 0.02089 0.02095 0.02110 0.02120 0.02127 0.02137 0.02143 0.02149 0.02174 0.02197 0.02275 0.02466 0.06448 0.07570 0.09937 0.09961 0.10625 0.10637 0.11437 0.11682 0.13199 0.14640 0.14908 0.15775 0.15975 0.15998 0.16000 0.16000 0.16002 0.16003 0.16016 0.16029 0.16067 0.16098 0.16123 0.16275 0.16366 0.16920 0.19308 0.19938 0.21437 0.22014 0.22026 0.22811 0.23019 0.23776 0.23989 0.24122 0.24962 0.25013 0.25033 0.25331 0.25541 0.30156 0.32357 0.33492 0.33808 0.33819 0.33844 0.33874 0.33970 0.34360 0.34367 0.34385 0.34402 0.34927 0.34998 0.35419 0.35451 0.36006 0.38011 0.38092 0.40295 0.40619 0.41503 0.41862 0.42674 0.44384 0.44439 0.44796 0.45599 0.45861 0.46146 0.47668 0.47732 0.51224 0.52161 0.57678 1.00319 1.03427 1.04768 RFO step: Lambda=-9.42563622D-09. 1 2 0.00142124 0.00000073 0.00000036 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 4.73075 3.07043 3.07733 3.53660 4.67628 3.06976 3.08586 3.53628 2.63268 2.77574 2.63004 2.77746 2.65171 2.66356 2.65281 2.66362 2.66568 2.06829 2.66554 2.06857 2.65353 2.07089 2.65226 2.06746 2.68473 2.06575 2.68501 2.06558 2.68784 2.06625 2.68825 2.06625 2.09105 2.07701 2.09109 2.09068 2.07679 2.09070 1.86240 1.84390 1.81786 2.12565 1.91024 1.87937 1.94041 1.88733 1.70612 2.11115 1.88559 1.88922 1.71974 2.06206 2.06336 2.05121 2.06927 2.16254 2.05677 2.07077 2.15557 2.06221 2.10228 2.11849 2.06487 2.10285 2.11528 2.05032 2.11867 2.11408 2.05785 2.10771 2.11739 2.08482 2.07980 2.11856 2.08555 2.08035 2.11729 2.09896 2.11121 2.07301 2.09539 2.11690 2.07090 2.16966 2.00621 2.10732 2.17119 2.00488 2.10711 1.93865 1.83150 1.94014 1.91633 1.91916 1.91630 1.93880 1.83092 1.93851 1.91669 1.92052 1.91656 -0.49487 -2.78023 1.52511 1.84614 -1.31403 -2.45092 0.67210 -0.10619 3.01683 1.43435 -0.92231 -2.87973 -1.64592 1.50924 0.36689 -2.76113 2.68136 -0.44666 0.01092 -3.13114 1.06141 3.13114 -1.08159 0.00459 3.14062 1.07205 -3.14123 -1.07164 3.09857 -0.02176 -0.02336 3.13949 -3.10202 0.05596 0.01972 -3.10548 -3.12305 -0.00202 0.00426 3.12528 3.12149 0.00300 -0.00571 -3.12420 0.01216 -3.12656 3.13229 -0.00643 -0.00500 3.13640 -3.12587 0.01553 -0.00509 3.13782 3.12015 -0.02012 0.00790 -3.13436 3.12626 -0.01600 -3.14087 0.00122 -0.00221 3.13988 -3.13997 0.00750 0.00182 -3.13390 3.13722 -0.00483 -0.00567 3.13546 3.13790 -0.00904 -0.00304 3.13320 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00025 0.00007 -0.00001 -0.00001 0.00004 -0.00020 -0.00003 0.00024 0.00011 0.00000 -0.00008 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00066 -0.00060 -0.00057 -0.00117 -0.00113 -0.00095 -0.00090 -0.00094 -0.00090 0.00053 0.00057 0.00057 0.00051 0.00048 0.00039 0.00036 0.00046 0.00043 -0.00040 -0.00037 0.00031 0.00032 0.00031 -0.00002 -0.00005 -0.00003 -0.00004 -0.00004 0.00003 0.00010 -0.00002 0.00005 0.00001 -0.00013 0.00006 -0.00008 -0.00004 -0.00005 0.00000 -0.00002 0.00004 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00002 -0.00006 -0.00001 -0.00004 -0.00006 -0.00003 0.00007 0.00011 0.00002 0.00002 0.00003 0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00005 0.00006 0.00009 0.00002 0.00004 -0.00002 0.00001 -0.00002 -0.00005 -0.00002 -0.00005 4.73071 3.07037 3.07735 3.53658 4.67621 3.06980 3.08587 3.53621 2.63267 2.77572 2.63003 2.77744 2.65171 2.66355 2.65281 2.66362 2.66568 2.06829 2.66555 2.06858 2.65353 2.07087 2.65225 2.06746 2.68473 2.06575 2.68501 2.06558 2.68785 2.06625 2.68825 2.06626 2.09105 2.07702 2.09109 2.09068 2.07679 2.09070 1.86257 1.84365 1.81792 2.12564 1.91023 1.87940 1.94021 1.88731 1.70635 2.11125 1.88559 1.88913 1.71973 2.06207 2.06337 2.05119 2.06928 2.16255 2.05679 2.07075 2.15556 2.06221 2.10227 2.11850 2.06488 2.10285 2.11527 2.05031 2.11867 2.11409 2.05786 2.10768 2.11741 2.08481 2.07981 2.11857 2.08554 2.08035 2.11729 2.09896 2.11124 2.07298 2.09539 2.11691 2.07088 2.16966 2.00620 2.10733 2.17118 2.00488 2.10711 1.93867 1.83151 1.94014 1.91632 1.91916 1.91629 1.93881 1.83093 1.93851 1.91668 1.92051 1.91655 -0.49554 -2.78083 1.52453 1.84497 -1.31515 -2.45187 0.67119 -0.10713 3.01593 1.43487 -0.92174 -2.87916 -1.64541 1.50972 0.36728 -2.76077 2.68182 -0.44623 0.01052 -3.13152 1.06173 3.13146 -1.08128 0.00457 3.14057 1.07201 -3.14127 -1.07168 3.09860 -0.02167 -0.02338 3.13954 -3.10202 0.05583 0.01977 -3.10556 -3.12308 -0.00208 0.00426 3.12526 3.12153 0.00302 -0.00570 -3.12421 0.01216 -3.12656 3.13222 -0.00650 -0.00502 3.13634 -3.12587 0.01549 -0.00516 3.13779 3.12022 -0.02001 0.00792 -3.13434 3.12629 -0.01597 -3.14085 0.00121 -0.00219 3.13987 -3.13995 0.00754 0.00188 -3.13381 3.13723 -0.00479 -0.00569 3.13548 3.13788 -0.00908 -0.00306 3.13316 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.006505 0.001422 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.627175e-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 R38 1 1 1 1 2 2 2 2 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 22 22 22 23 23 23 3 4 5 10 3 6 7 11 20 22 21 23 12 14 13 15 16 24 17 25 18 26 19 27 20 28 21 29 20 30 21 31 32 33 34 35 36 37 2.5034 1.6248 1.6285 1.8715 2.4746 1.6244 1.633 1.8713 1.3932 1.4689 1.3918 1.4698 1.4032 1.4095 1.4038 1.4095 1.4106 1.0945 1.4105 1.0946 1.4042 1.0959 1.4035 1.0941 1.4207 1.0931 1.4208 1.0931 1.4223 1.0934 1.4226 1.0934 1.1065 1.0991 1.1066 1.1063 1.099 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 3 3 3 6 6 7 1 20 21 1 1 12 2 2 13 10 10 16 11 11 17 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 8 8 16 9 9 17 8 8 8 32 32 33 9 9 9 35 35 36 1 1 1 1 1 1 2 2 2 2 2 2 3 8 9 10 10 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 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 4 5 10 5 10 10 6 7 11 7 11 11 2 22 23 12 14 14 13 15 15 16 24 24 17 25 25 18 26 26 19 27 27 20 28 28 21 29 29 20 30 30 21 31 31 16 18 18 17 19 19 32 33 34 33 34 34 35 36 37 36 37 37 106.7074 105.6474 104.1555 121.791 109.4489 107.6797 111.1772 108.1361 97.7533 120.9597 108.0365 108.2443 98.5339 118.1475 118.2216 117.5256 118.5605 123.9046 117.8441 118.6462 123.5048 118.1561 120.4516 121.3808 118.3081 120.4847 121.1964 117.4744 121.3911 121.1276 117.9064 120.7627 121.3174 119.4515 119.1638 121.3846 119.4932 119.1952 121.3116 120.2614 120.9636 118.775 120.0568 121.2894 118.6538 124.3126 114.9471 120.7403 124.3998 114.8711 120.7283 111.0767 104.9371 111.1618 109.7975 109.96 109.7958 111.0852 104.9042 111.0683 109.8184 110.0376 109.8107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 10 3 3 4 4 5 5 6 7 11 3 3 6 6 7 7 22 22 20 20 20 23 23 21 21 21 1 1 14 14 1 1 12 12 2 2 15 15 2 2 13 13 10 10 24 24 11 11 25 25 10 10 26 26 11 11 27 27 12 12 28 28 13 13 29 29 14 14 30 30 15 15 31 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 3 3 3 10 10 10 10 10 10 3 3 3 11 11 11 11 11 11 20 20 22 22 22 21 21 23 23 23 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 2 2 2 12 14 12 14 12 14 1 1 1 13 15 13 15 13 15 16 18 32 33 34 17 19 35 36 37 16 24 16 24 18 26 18 26 17 25 17 25 19 27 19 27 20 28 20 28 21 29 21 29 20 30 20 30 21 31 21 31 8 18 8 18 9 19 9 19 8 16 8 16 9 17 9 -28.3542 -159.2955 87.3821 105.7763 -75.2882 -140.4272 38.5083 -6.084 172.8515 82.182 -52.8443 -164.9967 -94.3045 86.4733 21.0213 -158.201 153.6307 -25.5916 0.6258 -179.4013 60.8144 179.4012 -61.9703 0.2632 179.9441 61.4237 -179.9794 -61.4006 177.5353 -1.2469 -1.3382 179.8796 -177.7329 3.2063 1.1298 -177.931 -178.9374 -0.1159 0.2441 179.0655 178.8483 0.1718 -0.327 -179.0035 0.6969 -179.1388 179.4672 -0.3686 -0.2862 179.7026 -179.0989 0.8899 -0.2919 179.784 178.7715 -1.1526 0.4527 -179.5855 179.1214 -0.9168 -179.9587 0.0699 -0.1267 179.9018 -179.9072 0.4296 0.1043 -179.559 179.7492 -0.2769 -0.3251 179.6489 179.7885 -0.5178 -0.1743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 360.34119999999984 AuxInfo=1/0/N:22,23,16,18,17,19,12,14,13,15,20,21,10,11,4,5,6,7,8,9,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)(19,20)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,17.1,18.1/rA:37SSSO1O1O1O1OOC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;s1s2;s1;s1;s2;s2;;;s1;s2;s10;s11;s10;s11;s12;s13;s14;s15;s8s16s18;s9s17s19;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.538782 0.000000 2.140075 2.111571 0.000000 1.427597 3.587587 2.879993 0.000000 1.434212 4.653244 2.803251 2.500081 0.000000 4.219845 1.429485 2.903316 3.897397 5.238374 0.000000 3.470091 1.442147 2.825012 3.396047 4.810719 2.504323 0.000000 5.835197 6.949379 6.634139 6.489739 6.498888 8.253114 5.875160 0.000000 8.402196 5.838123 6.476605 9.094260 8.994935 6.510121 6.478572 9.357554 0.000000 1.696159 3.998036 2.998640 2.599324 2.576010 5.053624 3.418272 4.139524 8.269983 0.000000 4.751362 1.701352 2.899452 5.127471 5.662166 2.577143 2.600637 7.302094 4.137605 4.951608 0.000000 2.683271 5.111118 3.827249 3.819897 2.902170 6.250785 4.620851 3.691852 8.575844 1.403038 5.770492 0.000000 5.720842 2.692313 3.673020 6.062776 6.456879 2.941166 3.857816 8.653711 3.692890 6.161651 1.401701 6.935653 0.000000 2.700340 3.887235 3.656384 3.032024 3.871442 4.982507 2.847256 3.596548 8.236208 1.410051 4.873732 2.434562 6.212089 0.000000 5.196347 2.697402 3.588741 5.763300 6.105120 3.847509 2.975637 6.490875 3.593619 4.937650 1.408408 5.535743 2.432586 4.726406 0.000000 3.983335 5.957960 4.965384 4.982067 4.288881 7.210486 5.253439 2.463152 8.852499 2.432134 6.438643 1.391901 7.680793 2.821456 5.920311 0.000000 6.874205 3.991437 4.795003 7.351639 7.514329 4.323438 5.008906 9.248268 2.462749 7.163533 2.430569 7.768190 1.393223 7.216688 2.818274 8.384184 0.000000 3.986788 4.928230 4.826127 4.391764 4.996691 6.123405 3.760501 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74092 1.22754 0.97507 1.00669 1.13331 0.55080 1.79977 1.80089 1.80084 0.20862 0.20785 0.20732 0.74504 0.75934 0.76265 0.55363 0.38603 0.27005 0.74092 1.22755 0.97508 1.00664 1.12920 0.55300 1.80063 1.80082 1.79984 0.20756 0.20779 0.20854 0.76167 0.75956 0.74165 0.36249 0.38279 0.50187 0.74117 1.22715 0.97942 1.00720 1.08682 0.85353 1.79217 1.80827 1.79587 0.21180 0.20889 0.21115 0.61519 0.82987 0.66338 0.49658 0.90447 0.60573 1.13254 0.85901 0.96176 1.01163 1.20945 1.02758 1.17434 0.43084 0.27651 0.40145 1.13254 0.85901 0.96163 1.01475 1.17692 1.24742 0.98421 0.42099 0.45444 0.25785 1.13254 0.85901 0.96232 1.00905 1.17276 1.04126 1.19759 0.39045 0.29144 0.42718 1.13250 0.85908 0.95172 1.02242 1.08352 1.23583 1.10111 0.35477 0.46510 0.34794 1.13229 0.85937 0.94526 0.88869 1.20186 1.06718 1.18243 0.36884 0.22431 0.37328 1.13229 0.85937 0.94551 0.88906 1.03600 1.14708 1.26787 0.18617 0.33821 0.44085 1.17414 0.81393 0.74219 0.54295 0.88630 0.88804 0.92976 0.21850 -0.01371 0.00321 1.17415 0.81392 0.74293 0.53933 0.90134 0.89462 0.90341 -0.01240 -0.03596 0.23096 1.17438 0.81399 0.75265 0.55821 0.78786 0.85815 0.96842 0.13492 -0.01221 0.18134 1.17438 0.81399 0.75404 0.55420 0.88938 0.95446 0.76803 -0.02164 0.14623 0.16760 1.17440 0.81399 0.75942 0.52630 0.79759 0.90394 0.90794 0.12475 0.15608 -0.05846 1.17438 0.81402 0.75625 0.52260 0.94643 0.89522 0.77319 0.17263 -0.08158 0.19170 1.17426 0.81414 0.74647 0.51338 0.85255 0.90634 0.90407 0.22985 0.16210 0.03610 1.17427 0.81413 0.74742 0.51326 0.93571 0.89537 0.83029 0.16291 0.01048 0.24789 1.17432 0.81408 0.75119 0.54536 0.82112 0.86972 0.95275 0.17233 0.08168 0.18783 1.17432 0.81408 0.75218 0.53856 0.88872 0.94390 0.80770 0.04492 0.15117 0.21815 1.17447 0.81398 0.78472 0.29086 0.80214 0.82463 0.91296 0.11544 -0.01377 -0.05399 1.17447 0.81398 0.78523 0.29122 0.88422 0.83815 0.81636 -0.08416 -0.01395 0.14234 1.17432 0.81427 0.75206 0.68603 0.90256 0.79872 0.95071 0.15140 0.11158 0.19850 1.17433 0.81427 0.75224 0.68768 0.71574 0.99100 0.94504 0.06728 0.22608 0.16621 0.50743 0.21417 0.50689 0.21448 0.49872 0.18887 0.50813 0.21606 0.51718 0.22306 0.51635 0.22129 0.51098 0.21327 0.51120 0.21788 0.51586 0.25281 0.51278 0.23550 0.51629 0.25562 0.51565 0.25200 0.51254 0.23475 0.51576 0.25228 2.4729 -10.4789 -1.0671 10.8195 -99.6650 -169.8950 -168.2194 9.3092 8.2015 -8.4951 46.2615 -23.9686 -22.2929 9.3092 8.2015 -8.4951 203.6199 -267.5813 -200.3941 -4.0724 -207.0543 -9.9736 30.9278 -71.9943 -72.4017 12.5174 -7281.6029 -3698.8988 -1587.4796 281.9332 262.4760 427.9343 -509.6767 137.2364 -580.6264 -1791.4758 -1842.7042 -870.8264 -241.7414 113.9523 150.2565 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 0 360.34119999999984 AuxInfo=1/0/N:22,16,18,12,14,20,10,4,5,8,1;23,17,19,13,15,21,11,6,7,9,2;3/E:2*(2,3)(4,5)(8,9);/CRV:2*2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,11.3;/rA:37S3S3S0O1O1O1O1OOC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s2;;;s1;s2;s10;s11;s10;s11;s12;s13;s14;s15;s8s16s18;s9s17s19;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.772156 0.000000 2.503405 2.474579 0.000000 1.624800 3.584415 3.353464 0.000000 1.628455 5.155764 3.334367 2.842481 0.000000 4.380426 1.624446 3.415658 3.715708 5.618422 0.000000 3.892070 1.632965 3.362407 3.611374 5.477871 2.834545 0.000000 6.031665 7.610307 7.114223 6.715327 6.720698 8.914874 6.425412 0.000000 9.166940 6.035056 6.843831 9.512039 10.164411 6.731373 6.703456 11.279918 0.000000 1.871488 4.466947 3.472898 2.857867 2.829389 5.490467 3.937356 4.161142 9.442138 0.000000 5.294899 1.871321 3.297701 5.394270 6.516322 2.832506 2.842845 8.480296 4.164146 5.803305 0.000000 2.810480 5.733824 4.346709 4.025486 3.033730 6.796124 5.255086 3.750673 10.285125 1.403223 6.909981 0.000000 6.174393 2.815396 4.024190 6.200179 7.236050 3.086725 4.077537 9.847365 3.750343 6.954656 1.403806 8.043272 0.000000 2.830440 4.200103 3.983557 3.230645 4.122205 5.328069 3.190791 3.676397 9.110266 1.409495 5.500069 2.482384 6.779812 0.000000 5.857486 2.831536 3.933015 6.148422 7.102671 4.094715 3.134962 7.961843 3.672407 5.941694 1.409525 6.926505 2.478295 5.479023 0.000000 4.127041 6.633415 5.479458 5.176564 4.434436 7.823180 5.885615 2.488111 10.822589 2.413905 7.682470 1.410616 8.916709 2.856184 7.471357 0.000000 7.427441 4.131875 5.137951 7.566422 8.427751 4.475905 5.216754 10.689712 2.488007 8.086108 2.416262 9.090994 1.410545 7.880289 2.851555 9.879154 0.000000 4.130500 5.359488 5.186520 4.579685 5.227854 6.584870 4.146973 2.373923 9.709859 2.405126 6.440086 2.841313 7.791981 1.404186 6.150408 2.471280 8.773927 0.000000 7.159697 4.134106 5.060254 7.516412 8.307457 5.212599 4.511415 8.982024 2.371924 7.228708 2.410062 8.116072 2.842185 6.789203 1.403514 8.594858 2.471445 7.352076 0.000000 4.642166 6.469343 5.827664 5.395357 5.354038 7.726952 5.418748 1.393155 10.550238 2.771340 7.470701 2.445190 8.799971 2.451082 7.119073 1.420697 9.730756 1.422346 8.240021 0.000000 7.851055 4.646941 5.569527 8.135837 8.901766 5.366638 5.386881 10.296543 1.391756 8.199350 2.775766 9.117102 2.445775 7.878773 2.448169 9.729580 1.420844 8.576772 1.422558 9.476997 0.000000 6.916873 8.842520 8.052264 7.763314 7.318911 10.158781 7.765777 1.468856 12.311516 5.083092 9.667158 4.299264 11.006598 4.904101 9.123540 2.889529 11.809748 3.727665 10.077764 2.455425 11.382454 0.000000 10.097983 6.924080 7.703630 10.385374 11.009951 7.352681 7.791431 12.653347 1.469767 10.567462 5.088441 11.429690 4.301773 10.317607 4.901782 12.063292 2.892118 11.011893 3.727649 11.864200 2.455976 13.680901 0.000000 2.912371 6.202498 4.460425 4.288529 2.521223 7.152574 5.973714 4.667361 10.688574 2.173403 7.359970 1.094492 8.376020 3.463615 7.481405 2.189897 9.421518 3.935388 8.632152 3.448592 9.530042 4.981017 11.756160 0.000000 6.092118 2.921096 4.094990 5.956275 7.073373 2.620590 4.385358 10.348127 4.665538 7.131478 2.174405 8.260151 1.094642 7.060988 3.461298 9.252943 2.188019 8.195844 3.936406 9.219761 3.447982 11.511727 4.981346 8.515092 0.000000 2.961815 3.420022 3.813794 2.903908 4.488960 4.467912 2.247680 4.555675 8.592994 2.190143 4.827951 3.470360 6.093394 1.095870 4.922277 3.951759 7.242713 2.182574 6.284043 3.451988 7.318442 5.874100 9.763801 4.359088 6.337536 0.000000 5.518551 2.950978 3.939193 5.864446 6.834934 4.426670 2.703889 6.939423 4.553338 5.287240 2.182022 6.238150 3.461825 4.678528 1.094052 6.638132 3.945259 5.197557 2.182443 6.168789 3.449409 8.123963 5.872593 6.902130 4.351707 4.188065 0.000000 4.974912 7.641221 6.302310 6.108816 4.992849 8.833750 6.951339 2.783828 11.599379 3.404685 8.622372 2.165103 9.830860 3.949297 8.368739 1.093146 10.746986 3.468318 9.426324 2.197936 10.558277 2.589277 12.838159 2.513330 10.177623 5.044826 7.543314 0.000000 8.209976 4.980562 5.904361 8.302076 9.118906 5.052321 6.175902 11.749929 2.783469 9.009607 3.406719 10.010045 2.165309 8.868749 3.944587 10.857587 1.093060 9.811222 3.467955 10.762624 2.197229 12.857735 2.591602 10.276117 2.510827 8.217681 5.038203 11.713504 0.000000 5.008410 5.635208 5.875339 5.233560 6.227255 6.856499 4.213240 2.554543 9.720210 3.411251 6.609888 3.934307 7.993290 2.178796 6.202744 3.450361 8.916999 1.093413 7.352533 2.171609 8.632221 4.021483 11.061648 5.028563 8.457703 2.533317 5.189203 4.359040 9.975750 0.000000 7.814025 5.012707 5.812870 8.257716 8.955401 6.200045 5.135949 8.909740 2.550297 7.652636 3.416864 8.437776 3.935123 7.137707 2.181618 8.753998 3.449687 7.506713 1.093414 8.315657 2.170472 9.953344 4.018345 9.003687 5.029485 6.719528 2.540100 9.530765 4.357338 7.425242 0.000000 6.886305 9.212985 8.311901 7.697774 7.123653 10.425194 8.187966 2.133299 13.063581 5.132589 10.196163 4.220365 11.509963 5.132249 9.779997 2.874154 12.397370 4.093994 10.809493 2.776439 12.072791 1.106537 14.399989 4.771754 11.928887 6.142360 8.813165 2.385338 13.424858 4.516597 10.767249 0.000000 7.910505 9.608587 8.981075 8.675144 8.386529 10.947758 8.431580 2.048865 12.842602 6.053942 10.364257 5.362501 11.729162 5.712621 9.726878 3.959094 12.480933 4.421857 10.621824 3.324259 11.970071 1.099109 14.246728 6.075472 12.283857 6.604165 8.688791 3.683376 13.547014 4.472400 10.410390 1.804526 0.000000 6.925576 8.838848 7.827989 7.963783 7.209578 10.222052 7.899941 2.134371 11.949116 5.153318 9.520834 4.232746 10.822337 5.149026 8.928676 2.882917 11.550602 4.106489 9.799177 2.785821 11.079023 1.106558 13.302638 4.786032 11.364543 6.153659 7.969638 2.389077 12.582149 4.525554 9.638732 1.812418 1.804524 0.000000 9.867470 6.918158 7.408362 10.232213 10.641998 7.286568 7.958749 12.794270 2.134050 10.467467 5.149003 11.278629 4.230637 10.364969 5.138033 11.997964 2.883555 11.138735 4.100859 11.929236 2.781844 13.770199 1.106338 11.505018 4.784273 9.861498 6.147872 12.737800 2.395048 11.295091 4.519270 14.439432 14.401512 13.343909 0.000000 11.045221 7.916472 8.645249 11.385588 11.946095 8.413557 8.691771 13.273914 2.049120 11.419156 6.058324 12.228925 5.364329 11.141186 5.709167 12.789358 3.961096 11.750374 4.420077 12.560120 3.323745 14.262331 1.098989 12.567850 6.075512 10.622246 6.602120 13.528496 3.685795 11.761856 4.466922 15.029788 14.779166 13.848201 1.804496 0.000000 10.295102 6.910168 7.976557 10.411611 11.279194 7.134455 7.794352 13.052159 2.133849 10.849087 5.148083 11.811426 4.228890 10.538331 5.138684 12.485617 2.879648 11.286143 4.099926 12.236937 2.781430 14.155176 1.106351 12.168484 4.775562 9.886513 6.143882 13.318703 2.385701 11.290799 4.516970 14.850798 14.720231 13.850258 1.812945 1.804421 0.000000 0.3164600 0.0919708 0.0792275 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= 268 268 269 269 269 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 15931 NPrTT= 79128 LenC2= 11971 LenP2D= 35136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.13D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 258 258 258 258 258 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2184.48875295533 -2184.10537288973 0.383380065598 -2185.07130782542 -0.965934935693 -2185.12960195475 -0.058294129323 -2185.36864017926 -0.239038224517 -2185.40995482512 -0.041314645858 -2185.42162758940 -0.011672764277 -2185.42310657427 -0.001478984876 -2185.42324659034 -0.000140016066 -2185.42326989424 -0.000023303904 -2185.42327403590 -0.000004141652 -2185.42344133703 -0.000167301137 -2185.42344423108 -0.000002894044 -2185.42344288538 0.000001345693 -2185.42344458090 -0.000001695520 -2185.42344468656 -0.000000105657 -2185.42344469098 -0.000000004421 -2185.42344469143 -0.000000000446 -2185.42344469158 -0.000000000150 -2185.42344469160 -0.000000000026 -2185.42344469154 0.000000000067 -2185.42344469 21 2.181642833972e+03 -1.014211741750e+04 3.281422635427e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260580 IEndB= 260580 NGot= 402653184 MDV= 402489051 LenX= 402489051 LenY= 402409086 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 9.72916761e-01 -4.12271351e+00 -4.19847445e-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 35 36 37 16 16 16 8 8 8 8 8 8 6 6 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 0.029066852 -0.096072386 -0.063748498 0.013899539 -0.083276720 0.061520017 0.042248608 -0.039481198 0.083264392 -0.012416321 0.190333513 -0.105292927 -0.051721759 -0.015725206 0.201949959 0.109984768 0.184577378 0.006608991 -0.135668682 -0.028796699 -0.143461241 -0.003538312 -0.005629341 -0.009898256 0.002637005 -0.010447457 -0.001671164 -0.038900327 -0.053364257 -0.037142704 0.046809628 -0.054122762 -0.001389470 0.002137186 0.003552858 0.018696046 0.002020316 0.017816995 0.005357806 0.009835598 0.019776785 -0.009127657 -0.017322931 -0.000587999 -0.005755310 -0.001650293 -0.002156886 -0.003186138 0.002398136 -0.002389972 -0.000284689 0.000511534 0.001470469 0.004414931 0.000866128 0.004209786 0.000595285 0.003475390 0.004703377 -0.007902164 -0.008508108 -0.005907819 -0.004639193 -0.001266953 -0.001587981 -0.013526539 -0.001326810 -0.013023236 -0.003702871 0.000507221 0.001247962 -0.001705903 -0.001689872 -0.000867189 -0.001095417 -0.004381538 -0.004410346 0.004414024 0.000775942 0.001231409 0.000406553 -0.002555827 -0.003906402 0.003075563 0.004573757 0.000892366 0.001886485 -0.000678581 -0.000902634 -0.001986047 0.000251358 -0.002641731 -0.000670405 -0.006267271 -0.000835147 0.005558854 -0.003707215 -0.005804798 0.004337540 0.001891759 -0.006302929 0.005658882 0.003555008 0.002326643 0.007049887 0.007388695 0.001547138 0.003037200 0.006766370 0.004554416 -0.001645821 0.201949959 0.045171897 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2185.62639385052 -2185.62645803800 -0.000064187487 -2185.62636126142 0.000096776578 -2185.62645377348 -0.000092512052 -2185.62646135467 -0.000007581189 -2185.62636816541 0.000093189257 -2185.62637033169 -0.000002166279 -2185.62636090196 0.000009429731 -2185.62637026041 -0.000009358457 -2185.62637124164 -0.000000981231 -2185.62637130828 -0.000000066636 -2185.62637131412 -0.000000005844 -2185.62637131552 -0.000000001399 -2185.62637131569 -0.000000000170 -2185.62637131578 -0.000000000085 -2185.62637131571 0.000000000069 -2185.62637132 16 2.177780518276e+03 -9.787728625296e+03 3.107600221670e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260580 IEndB= 260580 NGot= 402653184 MDV= 402489051 LenX= 402489051 LenY= 402409086 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 V V V V V V V V V V V V V V -88.300516 -88.296392 -88.107724 -18.825144 -18.819485 -18.787690 -18.787014 -18.785680 -18.785297 -10.003327 -9.996514 -9.975004 -9.972883 -9.970793 -9.966866 -9.952309 -9.950770 -9.945903 -9.943831 -9.939756 -9.938407 -9.937756 -9.931219 -7.892474 -7.888588 -7.705163 -5.912772 -5.910651 -5.908962 -5.908885 -5.906541 -5.905102 -5.728654 -5.726265 -5.713875 -1.002228 -0.996377 -0.983131 -0.980326 -0.897166 -0.895624 -0.820123 -0.813110 -0.736155 -0.729524 -0.720511 -0.713075 -0.684289 -0.674844 -0.653706 -0.630601 -0.604880 -0.592627 -0.584972 -0.555978 -0.547390 -0.513786 -0.507686 -0.475636 -0.470556 -0.465876 -0.459408 -0.440342 -0.437402 -0.435359 -0.434463 -0.428148 -0.418042 -0.414509 -0.412248 -0.409693 -0.406737 -0.397960 -0.392413 -0.387080 -0.379637 -0.371425 -0.364781 -0.353056 -0.345068 -0.316549 -0.310405 -0.310216 -0.304781 -0.271427 -0.268865 -0.265491 -0.263573 -0.260327 -0.257293 -0.256015 -0.252070 -0.250142 -0.246356 -0.231739 -0.227936 -0.218412 -0.163626 -0.162208 -0.085715 -0.080043 -0.073887 -0.066064 -0.039385 -0.036211 -0.015207 -0.005325 -0.001675 0.011176 0.017771 0.022980 0.069495 0.070403 0.074783 0.078092 0.082304 0.089335 0.119891 0.129653 0.130304 0.132190 0.140010 0.146184 0.147172 0.149988 0.150823 0.166155 0.168772 0.180145 0.185547 0.193779 0.208423 0.208544 0.212613 0.217212 0.225225 0.237401 0.252762 0.260494 0.264853 0.269694 0.272073 0.278643 0.290462 0.296615 0.306213 0.312091 0.317052 0.325950 0.327022 0.332471 0.335195 0.342751 0.345872 0.353449 0.357351 0.366121 0.372106 0.374348 0.377755 0.380303 0.386780 0.388666 0.391019 0.393880 0.397107 0.402370 0.408249 0.422737 0.430521 0.453163 0.457654 0.460147 0.464539 0.465690 0.478054 0.509827 0.522542 0.545065 0.548870 0.564585 0.583228 0.585368 0.590527 0.597963 0.602630 0.609995 0.617148 0.622224 0.627329 0.635987 0.650784 0.669285 0.683676 0.688245 0.700863 0.706652 0.726410 0.735245 0.741365 0.744086 0.752670 0.755731 0.771470 0.775641 0.782575 0.790415 0.801588 0.820540 0.832276 0.837176 0.845925 0.855498 0.876538 0.895097 0.911575 0.912234 0.936936 0.949954 0.961808 0.985719 0.998108 1.003985 1.014271 1.024495 1.027998 1.043424 1.046671 1.055606 1.068789 1.086009 1.125949 1.132449 1.158766 1.206379 1.249562 1.263062 1.301794 1.308147 1.334768 1.384781 1.432675 1.445160 1.463432 1.499106 1.753207 1.758828 5.018450 5.034810 5.037502 5.050799 5.076362 5.110758 5.121097 5.142416 5.236593 7.212113 7.283077 7.323844 22.234708 22.241213 22.487358 22.490823 22.491793 22.500686 22.535673 22.545931 22.587939 22.596678 22.670226 22.681520 22.738755 22.752824 41.380262 41.388575 41.408492 41.422580 41.526258 41.531671 191.408643 191.510327 191.565624 121.098090 121.098042 121.096702 29.116258 29.116276 29.118582 29.119002 29.118684 29.118749 15.957287 15.957282 15.958191 15.953442 15.958205 15.953341 15.954670 15.955005 15.954586 15.954724 15.954583 15.954373 15.954788 15.954516 18.405851 18.405483 18.397207 17.467770 17.473514 17.467112 17.477445 17.473602 17.477216 17.457933 17.461760 17.478373 2.545385 2.544948 2.630038 2.647339 2.869172 2.873090 1.584108 1.584341 1.903315 1.898080 1.639554 1.640881 2.066671 1.938795 2.015726 2.370354 2.447081 1.536961 1.521557 1.793369 1.875109 1.488136 1.464012 1.898661 1.913855 1.569433 1.553256 1.278334 1.615443 1.233779 1.467528 1.427430 1.245729 1.928534 2.034573 2.012485 1.963190 1.551043 1.543038 1.820542 1.804702 1.117064 1.131378 1.459398 1.482776 1.522999 1.795843 1.837825 2.096699 2.138872 1.670296 2.029916 1.718316 2.145913 2.171484 1.853625 2.146187 2.243700 2.209328 1.833942 1.815620 1.910862 2.825901 2.784560 2.373261 2.325402 1.457523 1.445270 2.652327 2.527514 2.716854 2.809322 2.860164 2.919702 1.957701 1.953106 1.850643 1.266255 1.237897 1.878344 1.396348 1.407995 1.368087 1.572430 1.596897 1.395124 1.302297 1.691766 1.194155 1.669763 1.194224 1.578425 1.499850 1.461798 1.124902 1.020600 1.150280 1.473764 1.100333 1.670587 1.707649 1.844793 1.386612 1.385168 1.654718 1.635211 1.625294 1.680269 1.719879 1.745056 1.423474 1.389549 1.625295 1.582071 1.661299 1.627129 1.790038 1.999498 1.901845 1.896657 2.197195 1.628471 1.848909 2.119613 1.862901 1.700890 2.046520 1.603183 1.661552 2.192445 2.179129 2.134656 2.273502 2.256299 1.968155 2.186413 2.041216 1.842077 1.925033 1.917092 2.447318 2.694621 2.594762 2.455388 2.217884 2.743874 3.221467 2.919675 2.601738 2.717780 2.637542 2.313636 2.450944 2.446265 2.203186 2.208186 2.333606 2.641300 2.610652 2.687005 2.641241 2.565417 2.696647 2.628273 2.624233 2.663193 2.700911 2.602975 2.719468 2.627047 2.790455 2.680894 2.811902 2.743124 2.905907 2.823796 2.847607 2.751373 2.883242 2.829017 2.800029 2.826702 2.989510 2.966388 3.130466 2.949405 2.930775 2.986498 3.064676 2.503708 2.504696 2.888786 2.734599 2.708447 2.854633 2.976481 2.771339 2.763462 2.632806 2.852488 2.748565 3.002242 3.330475 2.888298 4.664141 3.931181 3.092548 4.370477 3.703006 4.455575 5.384328 5.382624 13.856279 13.867117 13.855812 13.834438 13.874043 13.865002 13.856884 13.837023 13.827578 29.591725 29.708134 29.731362 57.408024 57.408467 57.392807 57.406144 57.391556 57.407215 57.406872 57.407138 57.394161 57.394249 57.396944 57.397132 57.383377 57.384099 105.859241 105.858132 105.856131 105.853144 105.841674 105.841683 494.979017 495.265075 495.298384 2.177780518276D+03 PT10285.800S 2018-02-23T00:32:02.000+01:00 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 35 36 37 S S S O O O O O O C C 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 0.863656 0.832409 -0.038648 -0.485112 -0.509753 -0.483597 -0.553992 -0.243505 -0.242401 -0.185321 -0.152322 -0.217707 -0.200670 -0.105944 -0.164843 -0.339251 -0.331737 -0.370383 -0.333717 0.348543 0.352129 -0.540164 -0.539859 0.278395 0.278628 0.312408 0.275808 0.259757 0.262360 0.275751 0.270922 0.231329 0.251723 0.228089 0.232353 0.252707 0.231960 0.00000 -18.78769 -18.78701 -18.78568 -18.78530 -10.00333 -9.99651 -9.97500 -9.97288 -9.97079 -9.96687 -9.95231 -9.95077 -9.94590 -9.94383 -9.93976 -9.93841 -9.93776 -9.93122 -7.89247 -7.88859 -7.70516 -5.91277 -5.91065 -5.90896 -5.90889 -5.90654 -5.90510 -5.72865 -5.72626 -5.71388 -1.00223 -0.99638 -0.98313 -0.98033 -0.89717 -0.89562 -0.82012 -0.81311 -0.73615 -0.72952 -0.72051 -0.71308 -0.68429 -0.67484 -0.65371 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5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74107 1.22732 0.97822 1.00560 1.14299 0.65615 1.79783 1.79675 1.79596 0.21052 0.20921 0.20836 0.69121 0.69537 0.69691 0.58563 0.42212 0.29507 0.74107 1.22732 0.97825 1.00555 1.14128 0.64981 1.79714 1.79622 1.79708 0.20930 0.20877 0.21013 0.69939 0.69469 0.68616 0.44430 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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 S S S O O O O O O C C 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 0.843699 0.845288 -0.139292 -0.466813 -0.494104 -0.469422 -0.517451 -0.254409 -0.254316 -0.133646 -0.142268 -0.222258 -0.208703 -0.175970 -0.183972 -0.324635 -0.319660 -0.340740 -0.321015 0.344127 0.344504 -0.537701 -0.537429 0.290235 0.288033 0.326906 0.284599 0.255844 0.258098 0.269944 0.267723 0.229277 0.253492 0.227426 0.230045 0.254623 0.229943 0.00000 8.00330893e-01 -3.56472853e+00 -3.29293597e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0342 -9.0606 -0.8370 9.3238 -74.8981 -173.1983 -169.4160 12.9670 8.5377 -6.8038 64.2727 -34.0275 -30.2452 12.9670 8.5377 -6.8038 159.7629 -158.5817 -215.5528 -7.3487 -201.3172 4.4721 32.0080 -49.0490 -80.1256 16.2526 -8779.6641 -2934.6260 -1773.1204 587.2904 377.4924 430.3348 -504.1370 167.5657 -571.7569 -2340.8186 -2530.1160 -783.0573 -244.9324 107.1920 162.5205 0 -2185.6263713 8.902E-9 6.485E-6 47.7851887,-25.2986327,-22.486556,9.6406683,6.3475705,-5.0584285 C01 [X(C14H14O6S3)] 0.8003309 -3.5647285 -0.3292936 @ 0.000001949 0.000008325 -0.000016955 0.000001993 -0.000021195 0.000004777 0.000009023 0.000008761 0.000002319 -0.000002796 -0.000018112 0.000016097 -0.000000066 0.000002911 0.000003646 0.000003776 0.000016549 0.000009707 -0.000010292 -0.000013471 -0.000007771 -0.000008573 -0.000001795 0.000012337 0.000008170 0.000008584 0.000001185 0.000000531 0.000002740 -0.000002069 -0.000011401 0.000012395 -0.000005996 0.000002639 -0.000005946 0.000005383 -0.000002465 -0.000003006 0.000001939 0.000006659 -0.000005039 0.000008160 0.000004114 -0.000001547 -0.000010122 -0.000004344 -0.000002081 0.000002291 0.000002526 0.000003302 0.000000174 0.000002926 0.000004524 0.000001010 -0.000005710 0.000003813 -0.000003821 -0.000000809 -0.000007120 0.000000129 0.000001380 -0.000002937 -0.000003948 0.000012997 0.000007278 -0.000004870 -0.000012470 -0.000002521 -0.000012666 0.000001622 -0.000000287 0.000003372 -0.000000483 0.000002295 -0.000001587 -0.000004840 0.000005695 -0.000002874 -0.000001850 0.000003300 0.000000267 0.000001661 -0.000003296 0.000003917 0.000000354 0.000002508 -0.000005916 -0.000004567 -0.000003864 0.000001825 0.000002317 0.000000968 -0.000003118 -0.000001814 -0.000004730 0.000005714 -0.000001333 -0.000003671 0.000005298 0.000001041 -0.000003654 0.000005253 0.000003336 0.000002957 -0.000003366 0.000002685 0.000003627 -0.000004581 0.000002114 0.000003739 -0.000005144 360.34119999999984 AuxInfo=1/0/N:22,16,18,12,14,20,10,4,5,8,1;23,17,19,13,15,21,11,6,7,9,2;3/E:2*(2,3)(4,5)(8,9);/CRV:2*2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,11.3;/rA:37S3S3S0O1O1O1O1OOC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s2;;;s1;s2;s10;s11;s10;s11;s12;s13;s14;s15;s8s16s18;s9s17s19;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000257591 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H14O6S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 360.34119999999984 0 1 AuxInfo=1/0/N:22,16,18,12,14,20,10,4,5,8,1;23,17,19,13,15,21,11,6,7,9,2;3/E:2*(2,3)(4,5)(8,9);/CRV:2*2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,11.3;/rA:37S3S3S0O1O1O1O1OOC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s2;;;s1;s2;s10;s11;s10;s11;s12;s13;s14;s15;s8s16s18;s9s17s19;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23536.inp" -scrdir="/scratch/" chk=000257591-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 000257591 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 32 32 32 16 16 16 16 16 16 12 12 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 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000180 0.000055 0.087718 0.028279 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.172866e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2316.7215171741 282 644 282 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 37 37 37 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 0 360.34119999999984 AuxInfo=1/0/N:22,16,18,12,14,20,10,4,5,8,1;23,17,19,13,15,21,11,6,7,9,2;3/E:2*(2,3)(4,5)(8,9);/CRV:2*2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,11.3;/rA:37S3S3S0O1O1O1O1OOC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s2;;;s1;s2;s10;s11;s10;s11;s12;s13;s14;s15;s8s16s18;s9s17s19;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.772156 0.000000 2.503405 2.474579 0.000000 1.624800 3.584415 3.353464 0.000000 1.628455 5.155765 3.334368 2.842481 0.000000 4.380427 1.624446 3.415658 3.715708 5.618423 0.000000 3.892070 1.632964 3.362406 3.611374 5.477871 2.834545 0.000000 6.031665 7.610307 7.114223 6.715327 6.720698 8.914875 6.425412 0.000000 9.166940 6.035057 6.843831 9.512039 10.164412 6.731373 6.703456 11.279919 0.000000 1.871488 4.466947 3.472898 2.857867 2.829389 5.490467 3.937356 4.161142 9.442138 0.000000 5.294899 1.871321 3.297701 5.394270 6.516322 2.832506 2.842844 8.480296 4.164146 5.803304 0.000000 2.810479 5.733824 4.346709 4.025486 3.033730 6.796124 5.255086 3.750673 10.285126 1.403223 6.909981 0.000000 6.174393 2.815396 4.024189 6.200179 7.236050 3.086725 4.077536 9.847365 3.750343 6.954656 1.403806 8.043271 0.000000 2.830439 4.200103 3.983557 3.230645 4.122204 5.328069 3.190792 3.676397 9.110266 1.409495 5.500069 2.482383 6.779811 0.000000 5.857486 2.831537 3.933015 6.148422 7.102671 4.094716 3.134961 7.961843 3.672407 5.941694 1.409525 6.926505 2.478295 5.479023 0.000000 4.127041 6.633416 5.479459 5.176565 4.434437 7.823181 5.885616 2.488110 10.822589 2.413906 7.682470 1.410617 8.916709 2.856184 7.471357 0.000000 7.427442 4.131875 5.137951 7.566422 8.427752 4.475905 5.216753 10.689713 2.488007 8.086108 2.416262 9.090994 1.410546 7.880290 2.851555 9.879154 0.000000 4.130499 5.359488 5.186521 4.579685 5.227854 6.584871 4.146973 2.373923 9.709860 2.405125 6.440086 2.841314 7.791981 1.404186 6.150408 2.471280 8.773928 0.000000 7.159697 4.134106 5.060254 7.516412 8.307458 5.212600 4.511415 8.982025 2.371924 7.228709 2.410063 8.116072 2.842185 6.789204 1.403515 8.594859 2.471446 7.352077 0.000000 4.642166 6.469343 5.827665 5.395358 5.354038 7.726952 5.418748 1.393155 10.550239 2.771340 7.470701 2.445191 8.799971 2.451082 7.119073 1.420697 9.730757 1.422346 8.240022 0.000000 7.851055 4.646941 5.569527 8.135837 8.901767 5.366638 5.386880 10.296544 1.391756 8.199350 2.775766 9.117103 2.445775 7.878773 2.448170 9.729581 1.420844 8.576773 1.422559 9.476997 0.000000 6.916872 8.842519 8.052264 7.763314 7.318911 10.158781 7.765777 1.468855 12.311516 5.083091 9.667157 4.299265 11.006597 4.904100 9.123539 2.889528 11.809748 3.727664 10.077764 2.455425 11.382454 0.000000 10.097984 6.924081 7.703630 10.385374 11.009952 7.352681 7.791430 12.653348 1.469767 10.567462 5.088441 11.429690 4.301773 10.317607 4.901782 12.063293 2.892118 11.011894 3.727649 11.864201 2.455976 13.680901 0.000000 2.912370 6.202497 4.460425 4.288529 2.521223 7.152574 5.973714 4.667361 10.688574 2.173403 7.359969 1.094491 8.376019 3.463615 7.481405 2.189897 9.421517 3.935388 8.632152 3.448592 9.530042 4.981017 11.756160 0.000000 6.092119 2.921096 4.094990 5.956275 7.073374 2.620590 4.385358 10.348128 4.665537 7.131478 2.174406 8.260151 1.094642 7.060988 3.461298 9.252944 2.188018 8.195844 3.936407 9.219761 3.447981 11.511727 4.981346 8.515092 0.000000 2.961815 3.420022 3.813795 2.903908 4.488960 4.467912 2.247681 4.555675 8.592995 2.190143 4.827952 3.470360 6.093394 1.095870 4.922278 3.951759 7.242714 2.182574 6.284044 3.451988 7.318443 5.874100 9.763801 4.359088 6.337536 0.000000 5.518551 2.950979 3.939193 5.864446 6.834935 4.426671 2.703889 6.939424 4.553338 5.287240 2.182022 6.238151 3.461825 4.678528 1.094052 6.638133 3.945259 5.197558 2.182444 6.168789 3.449409 8.123963 5.872593 6.902131 4.351707 4.188066 0.000000 4.974912 7.641222 6.302311 6.108816 4.992849 8.833751 6.951339 2.783827 11.599380 3.404686 8.622372 2.165104 9.830860 3.949297 8.368739 1.093146 10.746987 3.468318 9.426325 2.197936 10.558278 2.589276 12.838159 2.513331 10.177624 5.044826 7.543315 0.000000 8.209977 4.980563 5.904361 8.302076 9.118907 5.052321 6.175901 11.749930 2.783469 9.009607 3.406719 10.010046 2.165310 8.868749 3.944587 10.857588 1.093060 9.811222 3.467955 10.762624 2.197228 12.857735 2.591602 10.276117 2.510826 8.217682 5.038203 11.713505 0.000000 5.008409 5.635208 5.875338 5.233560 6.227254 6.856500 4.213241 2.554544 9.720210 3.411251 6.609888 3.934307 7.993290 2.178796 6.202745 3.450361 8.916999 1.093413 7.352534 2.171609 8.632222 4.021483 11.061648 5.028562 8.457704 2.533316 5.189203 4.359039 9.975750 0.000000 7.814025 5.012707 5.812869 8.257715 8.955401 6.200045 5.135947 8.909740 2.550297 7.652635 3.416864 8.437776 3.935123 7.137706 2.181617 8.753997 3.449687 7.506713 1.093414 8.315656 2.170472 9.953343 4.018345 9.003686 5.029484 6.719528 2.540099 9.530765 4.357338 7.425242 0.000000 6.886304 9.212985 8.311901 7.697774 7.123653 10.425194 8.187965 2.133298 13.063581 5.132589 10.196162 4.220365 11.509963 5.132248 9.779996 2.874153 12.397370 4.093994 10.809493 2.776438 12.072791 1.106537 14.399989 4.771754 11.928887 6.142359 8.813165 2.385338 13.424858 4.516597 10.767248 0.000000 7.910505 9.608587 8.981075 8.675144 8.386529 10.947758 8.431580 2.048865 12.842602 6.053942 10.364257 5.362502 11.729161 5.712621 9.726878 3.959093 12.480933 4.421857 10.621825 3.324259 11.970072 1.099109 14.246728 6.075472 12.283858 6.604165 8.688791 3.683375 13.547014 4.472400 10.410389 1.804526 0.000000 6.925575 8.838848 7.827989 7.963783 7.209579 10.222052 7.899941 2.134371 11.949116 5.153319 9.520834 4.232747 10.822337 5.149025 8.928675 2.882917 11.550602 4.106489 9.799177 2.785821 11.079023 1.106558 13.302638 4.786033 11.364543 6.153659 7.969638 2.389077 12.582149 4.525554 9.638732 1.812419 1.804524 0.000000 9.867471 6.918159 7.408362 10.232213 10.641998 7.286568 7.958749 12.794271 2.134050 10.467467 5.149003 11.278629 4.230637 10.364969 5.138033 11.997964 2.883555 11.138736 4.100859 11.929236 2.781843 13.770199 1.106338 11.505018 4.784272 9.861498 6.147872 12.737801 2.395048 11.295091 4.519270 14.439432 14.401511 13.343909 0.000000 11.045222 7.916472 8.645249 11.385588 11.946096 8.413558 8.691771 13.273915 2.049120 11.419157 6.058324 12.228925 5.364330 11.141187 5.709167 12.789359 3.961097 11.750374 4.420076 12.560120 3.323745 14.262331 1.098989 12.567850 6.075512 10.622247 6.602120 13.528497 3.685796 11.761857 4.466922 15.029788 14.779166 13.848202 1.804497 0.000000 10.295102 6.910168 7.976556 10.411611 11.279194 7.134454 7.794351 13.052159 2.133849 10.849087 5.148083 11.811426 4.228890 10.538331 5.138684 12.485617 2.879647 11.286143 4.099925 12.236937 2.781429 14.155175 1.106351 12.168483 4.775561 9.886514 6.143881 13.318703 2.385701 11.290799 4.516970 14.850798 14.720231 13.850257 1.812945 1.804421 0.000000 C14H14O6S3 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 0 360.34119999999984 AuxInfo=1/0/N:22,16,18,12,14,20,10,4,5,8,1;23,17,19,13,15,21,11,6,7,9,2;3/E:2*(2,3)(4,5)(8,9);/CRV:2*2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,11.3;/rA:37S3S3S0O1O1O1O1OOC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s2;;;s1;s2;s10;s11;s10;s11;s12;s13;s14;s15;s8s16s18;s9s17s19;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3164600 0.0919708 0.0792275 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= 15931 NPrTT= 79128 LenC2= 11971 LenP2D= 35136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.13D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 258 258 258 258 258 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2184.58573607817 -2183.41255611602 1.173179962157 -2183.26970559003 0.142850525986 -2183.59060343236 -0.320897842330 -2184.89585969177 -1.305256259406 -2185.48152414067 -0.585664448907 -2185.34345074678 0.138073393893 -2185.51157215408 -0.168121407300 -2185.61687792158 -0.105305767496 -2185.61852194854 -0.001644026961 -2185.62563269174 -0.007110743205 -2185.62643901552 -0.000806323777 -2185.62646226322 -0.000023247702 -2185.62647496218 -0.000012698958 -2185.62647795353 -0.000002991350 -2185.62636304489 0.000114908637 -2185.62636192651 0.000001118381 -2185.62636228246 -0.000000355946 -2185.62636277279 -0.000000490333 -2185.62636406084 -0.000001288052 -2185.62636416661 -0.000000105766 -2185.62636418274 -0.000000016126 -2185.62636418427 -0.000000001530 -2185.62636418441 -0.000000000148 -2185.62636418439 0.000000000027 -2185.62636418445 -0.000000000068 -2185.62636418 26 2.177780796587e+03 -9.787729240415e+03 3.107600562470e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738148. IVT= 261040 IEndB= 261040 NGot= 939524096 MDV= 143118401 LenX= 143118401 LenY= 143038436 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= 39903 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807488469. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.79D-14 1.00D-09 XBig12= 1.85D+03 2.06D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.79D-14 1.00D-09 XBig12= 1.63D+03 1.01D+01. 111 vectors produced by pass 2 Test12= 1.79D-14 1.00D-09 XBig12= 1.54D+01 4.51D-01. 111 vectors produced by pass 3 Test12= 1.79D-14 1.00D-09 XBig12= 1.90D-02 1.51D-02. 98 vectors produced by pass 4 Test12= 1.79D-14 1.00D-09 XBig12= 4.63D-06 1.94D-04. 18 vectors produced by pass 5 Test12= 1.79D-14 1.00D-09 XBig12= 3.72D-10 2.16D-06. 4 vectors produced by pass 6 Test12= 1.79D-14 1.00D-09 XBig12= 4.96D-14 2.73D-08. InvSVY: IOpt=1 It= 1 EMax= 7.82D-14 Solved reduced A of dimension 564 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 449.621 -3.395 260.787 9.662 7.812 185.359 858.319 21.510 654.855 36.197 19.207 654.525 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3364.500S 2018-02-23T00:46:15.000+01:00 -88.30051 -88.29638 -88.10771 -18.82515 -18.81948 -18.78770 -18.78700 -18.78567 -18.78529 -10.00333 -9.99651 -9.97500 -9.97288 -9.97079 -9.96687 -9.95231 -9.95077 -9.94590 -9.94383 -9.93976 -9.93841 -9.93775 -9.93122 -7.89247 -7.88858 -7.70515 -5.91277 -5.91065 -5.90895 -5.90888 -5.90653 -5.90509 -5.72864 -5.72625 -5.71386 -1.00223 -0.99638 -0.98313 -0.98032 -0.89717 -0.89562 -0.82012 -0.81310 -0.73615 -0.72953 -0.72051 -0.71308 -0.68429 -0.67484 -0.65371 -0.63060 -0.60488 -0.59263 -0.58497 -0.55598 -0.54739 -0.51379 -0.50768 -0.47564 -0.47056 -0.46588 -0.45941 -0.44034 -0.43740 -0.43536 -0.43446 -0.42815 -0.41804 -0.41451 -0.41224 -0.40969 -0.40674 -0.39796 -0.39241 -0.38708 -0.37964 -0.37142 -0.36478 -0.35306 -0.34507 -0.31655 -0.31040 -0.31022 -0.30478 -0.27142 -0.26886 -0.26549 -0.26357 -0.26032 -0.25730 -0.25601 -0.25207 -0.25014 -0.24636 -0.23174 -0.22794 -0.21841 -0.16363 -0.16221 -0.08571 -0.08004 -0.07389 -0.06607 -0.03939 -0.03621 -0.01519 -0.00532 -0.00167 0.01117 0.01776 0.02298 0.06949 0.07040 0.07479 0.07810 0.08231 0.08934 0.11989 0.12965 0.13031 0.13219 0.14001 0.14619 0.14717 0.14998 0.15083 0.16614 0.16878 0.18014 0.18555 0.19377 0.20838 0.20854 0.21264 0.21721 0.22525 0.23739 0.25279 0.26051 0.26485 0.26970 0.27208 0.27863 0.29049 0.29657 0.30621 0.31207 0.31706 0.32596 0.32702 0.33251 0.33519 0.34277 0.34587 0.35346 0.35740 0.36615 0.37211 0.37434 0.37777 0.38026 0.38681 0.38865 0.39104 0.39389 0.39715 0.40239 0.40827 0.42275 0.43053 0.45315 0.45764 0.46013 0.46458 0.46571 0.47809 0.50981 0.52259 0.54505 0.54886 0.56461 0.58323 0.58536 0.59052 0.59796 0.60265 0.61001 0.61715 0.62223 0.62734 0.63597 0.65080 0.66930 0.68368 0.68823 0.70086 0.70665 0.72641 0.73527 0.74140 0.74408 0.75268 0.75571 0.77149 0.77564 0.78259 0.79042 0.80161 0.82053 0.83228 0.83719 0.84592 0.85552 0.87654 0.89509 0.91157 0.91223 0.93695 0.94997 0.96182 0.98571 0.99810 1.00397 1.01424 1.02449 1.02801 1.04340 1.04665 1.05560 1.06878 1.08600 1.12597 1.13246 1.15879 1.20638 1.24957 1.26306 1.30179 1.30814 1.33476 1.38478 1.43266 1.44514 1.46344 1.49911 1.75317 1.75884 5.01847 5.03479 5.03751 5.05079 5.07633 5.11075 5.12111 5.14244 5.23659 7.21213 7.28307 7.32384 22.23471 22.24122 22.48736 22.49082 22.49179 22.50069 22.53567 22.54594 22.58794 22.59668 22.67023 22.68153 22.73876 22.75283 41.38026 41.38858 41.40849 41.42258 41.52625 41.53167 191.40866 191.51033 191.56563 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 S S S O O O O O O C C 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 0.843712 0.845425 -0.139347 -0.466785 -0.494107 -0.469404 -0.517559 -0.254404 -0.254257 -0.133582 -0.142242 -0.222267 -0.208749 -0.176054 -0.183909 -0.324674 -0.319517 -0.340645 -0.321074 0.344032 0.344386 -0.537759 -0.537468 0.290244 0.288054 0.326903 0.284561 0.255901 0.258063 0.269903 0.267732 0.229309 0.253492 0.227446 0.230068 0.254618 0.229951 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S S S O O O O O O C C C C C C C C C C C C C C 0.843712 0.845425 -0.139347 -0.466785 -0.494107 -0.469404 -0.517559 -0.254404 -0.254257 -0.133582 -0.142242 0.067977 0.079305 0.150849 0.100652 -0.068772 -0.061453 -0.070742 -0.053342 0.344032 0.344386 0.172489 0.177170 0.00000 9.97812519e-01 3.27117018e+00 -1.32637796e+00 4.49620906e+02 -3.39496693e+00 2.60787136e+02 9.66173094e+00 7.81199889e+00 1.85359033e+02 -3.6153 -2.0324 -0.0016 -0.0015 -0.0012 4.8763 11.3326 23.0259 28.5774 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.3004 22.8909 28.5682 37.6722 46.7044 54.5590 65.3831 87.7697 95.4102 117.2949 124.7186 143.4456 145.8995 151.4200 180.7606 201.8376 204.7804 213.5543 227.5012 232.4313 244.9590 247.6501 255.6644 301.9646 304.8761 342.1572 346.6577 383.5909 388.6512 400.5297 415.9166 417.7572 436.4599 471.0761 474.0861 518.0934 521.1355 584.3571 585.0508 614.1627 614.6806 712.1482 712.5691 759.1663 760.4903 799.8447 808.0768 812.7356 814.4115 837.7550 839.9390 932.3525 943.1193 954.7786 955.9946 970.0870 971.1025 976.2870 976.4758 982.3739 982.9574 1043.1088 1045.2781 1111.7937 1112.0943 1112.8162 1122.1229 1156.6590 1159.1642 1174.3574 1180.8875 1239.9644 1241.7553 1290.1344 1304.7905 1386.3920 1387.5246 1414.6669 1416.4210 1435.7203 1436.1844 1467.6528 1468.1028 1470.1280 1471.7538 1474.1424 1476.8531 1579.9438 1581.4140 1594.9703 1596.4510 2969.7524 2972.1861 3062.5475 3065.8639 3135.4231 3135.5994 3137.7682 3156.6197 3157.2052 3161.4280 3175.7908 3176.6603 3178.0748 3182.0565 6.0501 5.2094 5.0807 5.3794 6.8837 8.2509 8.7400 4.2840 4.8569 7.0688 7.1483 4.7445 6.2277 9.7629 11.8002 3.6558 5.4857 7.1289 1.3778 1.4277 4.8908 6.8635 7.4210 6.1838 5.2057 6.6082 6.8007 12.5038 12.4578 10.0500 2.9924 3.0869 9.2083 4.5279 4.6583 2.9031 3.0118 6.3873 6.4145 7.0669 7.0762 3.3147 3.3222 5.8605 5.8184 15.1061 15.3710 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