Gaussian 09 GINC-KIMIK2064 CBGUSER 000099414 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 246.15739999999988 0 1 AuxInfo=1/0/N:8,9,10,19,17,16,15,14,13,12,18,11,7,6,5,4,3,2,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:38OO1O1NNNCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s7;s7;s1s2s4;s1;s5;s12s13;s12;s13;s15s16;s3s5s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s4;s14;s15;s16;s17;s5;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11647.inp" -scrdir="/scratch/" chk=000099414.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000099414 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 14 14 14 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 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 14 15 15 16 16 17 19 19 19 11 12 11 18 7 11 29 13 18 34 18 19 35 8 9 10 20 21 22 23 24 25 26 27 28 14 15 14 16 30 17 31 17 32 33 36 37 38 1.3931 1.3983 1.2275 1.2286 1.4516 1.3757 1.016 1.3952 1.4096 1.0171 1.3986 1.4448 1.0152 1.5331 1.5323 1.533 1.0963 1.0956 1.0963 1.094 1.0965 1.0964 1.0964 1.0964 1.0941 1.3766 1.3767 1.3949 1.3949 1.0865 1.3949 1.0854 1.3948 1.0808 1.0862 1.0923 1.0929 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 11 7 7 11 13 13 18 18 18 19 4 4 4 8 8 9 7 7 7 20 20 21 7 7 7 23 23 24 7 7 7 26 26 27 1 1 2 1 1 14 5 5 14 12 12 13 12 12 17 13 13 17 15 15 16 3 3 5 6 6 6 36 36 37 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 19 19 19 12 11 29 29 18 34 34 19 35 35 8 9 10 9 10 10 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 2 4 4 14 15 15 14 16 16 13 30 30 17 31 31 17 32 32 16 33 33 5 6 6 36 37 38 37 38 38 113.5564 123.3154 118.9415 117.7431 128.4734 115.6076 115.919 123.0694 118.7051 118.1659 109.3003 109.079 109.3044 109.7847 109.5721 109.7838 111.1115 111.4307 111.1305 107.8721 107.228 107.8852 113.0912 111.0894 110.7374 107.3894 106.7184 107.5434 111.0626 110.7658 113.0194 107.5908 107.3671 106.7705 125.0352 109.113 125.8516 118.6776 118.6385 122.6839 119.99 120.0071 120.0028 118.6538 120.5458 120.8003 118.6588 121.3242 120.017 120.0025 124.3524 115.6451 119.9981 119.9206 120.0813 125.9781 123.1313 110.8906 108.5118 108.3306 110.5173 109.7388 110.0921 109.6183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D83 12 12 11 11 11 11 11 29 29 29 7 7 29 29 18 18 34 34 13 13 34 34 19 19 35 35 18 18 18 35 35 35 4 4 4 9 9 9 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 1 1 15 15 1 1 14 14 5 5 16 16 5 5 14 14 12 12 31 31 13 13 32 32 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 11 11 12 12 7 7 7 7 7 7 11 11 11 11 13 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 2 4 14 15 8 9 10 8 9 10 1 2 1 2 14 16 14 16 3 6 3 6 3 5 3 5 36 37 38 36 37 38 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 13 30 13 30 17 31 17 31 12 30 12 30 17 32 17 32 16 33 16 33 15 33 15 33 -0.123 -179.9972 90.0071 -90.0026 -179.9943 -59.9537 60.0882 0.0735 120.114 -119.8441 179.9995 0.1266 -0.0675 -179.9404 179.9607 0.0542 -0.0127 -179.9192 0.01 179.9913 179.9833 -0.0353 -0.0226 179.9954 177.1163 -2.8657 -151.8606 89.0529 -31.0559 30.9859 -88.1006 151.7907 59.6294 179.9579 -59.6841 -59.9768 60.3517 -179.2903 179.3823 -60.2892 60.0688 66.0766 -54.7636 -174.2003 -174.182 64.9778 -54.4589 -53.6693 -174.5094 66.0539 55.0086 174.5059 -65.7327 -64.7418 54.7556 174.5169 174.6168 -65.8859 53.8755 179.9878 0.0505 -0.0021 -179.9394 -179.9782 -0.0297 0.0117 179.9602 -179.9119 0.0252 -0.0054 179.9317 179.9096 -0.0783 0.0031 -179.9847 -0.0138 179.9839 -179.963 0.0347 0.0066 -179.9911 179.9955 -0.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59109 LenC2= 9523 LenP2D= 30027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.54D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00219 0.00330 0.00336 0.00347 0.00991 0.01224 0.01386 0.01469 0.01494 0.01647 0.01696 0.01827 0.02037 0.02074 0.02150 0.02157 0.02171 0.02209 0.02278 0.02344 0.02393 0.02777 0.04636 0.05073 0.05428 0.05542 0.05597 0.05631 0.05655 0.05677 0.05685 0.06175 0.06590 0.07362 0.07868 0.14127 0.14800 0.15267 0.15482 0.15751 0.15893 0.15989 0.16000 0.16001 0.16002 0.16003 0.16006 0.16007 0.16012 0.16026 0.16046 0.16071 0.16143 0.16225 0.16286 0.16460 0.18518 0.21591 0.22057 0.23008 0.23120 0.23713 0.23728 0.24498 0.24952 0.25451 0.26520 0.28970 0.29340 0.29419 0.29871 0.34018 0.34084 0.34096 0.34106 0.34125 0.34138 0.34245 0.34426 0.34446 0.34480 0.34538 0.34566 0.35228 0.35255 0.35394 0.35692 0.37473 0.38652 0.39164 0.42565 0.43060 0.43579 0.44830 0.45038 0.45103 0.45503 0.46027 0.46693 0.47220 0.49171 0.49917 0.50751 0.56586 0.76320 0.82181 0.90116 RFO step: Lambda=-5.30828744D-08. 1 2 0.00094785 0.00000098 0.00000072 0.00000006 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 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.69931 2.69191 2.37663 2.39615 2.82827 2.58944 1.93049 2.68591 2.65919 1.93170 2.64189 2.76869 1.92808 2.92414 2.93107 2.93103 2.09044 2.08461 2.09043 2.08358 2.08809 2.08807 2.08805 2.08805 2.08363 2.66236 2.67114 2.68936 2.68199 2.06456 2.66312 2.06601 2.66805 2.06102 2.07022 2.09073 2.09045 2.08209 2.17573 2.17788 2.07392 2.03138 2.23391 2.00017 2.04910 2.11297 2.10327 2.06690 1.85139 1.91700 1.91661 1.92372 1.92440 1.92926 1.94044 1.91673 1.94012 1.88246 1.89940 1.88284 1.92893 1.93147 1.91826 1.89635 1.89497 1.89303 1.93134 1.91896 1.92773 1.89319 1.89669 1.89512 2.19558 1.86495 2.22265 2.18184 1.98184 2.11950 2.02447 2.15404 2.10468 2.07679 2.08944 2.11695 2.06809 2.08528 2.12981 2.07120 2.08628 2.12570 2.12610 2.08059 2.07649 2.17065 2.13855 1.97399 1.94739 1.94600 1.87204 1.90248 1.89670 1.89786 0.01667 -3.12585 0.01213 -3.13254 -3.14012 -1.06141 1.06375 0.00337 2.08208 -2.07595 -3.13836 0.00228 0.00138 -3.14117 -3.14151 0.00026 -0.00164 3.14013 0.00893 -3.13332 -3.13090 0.01004 0.00132 -3.13964 -3.13088 0.01135 -2.05864 2.09264 0.01670 1.07374 -1.05816 -3.13410 1.05730 3.13929 -1.06164 -1.01699 1.06500 -3.13593 3.13149 -1.06971 1.01255 1.06613 -1.03538 -3.12582 3.09988 0.99837 -1.09207 -1.05146 3.13021 1.03978 1.04098 3.13199 -1.06008 -0.99294 1.09806 -3.09400 -3.12438 -1.03338 1.05774 3.13701 -0.00731 -0.00128 3.13758 -3.13832 0.00306 0.00032 -3.14148 -3.13990 0.00447 0.00152 -3.13730 3.14060 -0.00226 -0.00081 3.13952 0.00042 -3.14135 -3.14095 0.00046 -0.00018 -3.14159 -3.14047 0.00130 -0.00006 0.00005 0.00009 0.00005 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00004 -0.00003 0.00001 0.00000 0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00004 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00036 0.00008 0.00017 0.00009 0.00007 0.00004 0.00002 0.00002 -0.00005 0.00001 -0.00002 0.00004 0.00002 -0.00009 -0.00001 -0.00007 0.00003 0.00000 0.00001 0.00003 0.00000 0.00004 0.00001 0.00004 0.00000 0.00002 -0.00006 -0.00005 -0.00001 0.00001 0.00007 0.00001 0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00014 0.00010 -0.00017 0.00007 0.00004 -0.00006 0.00002 -0.00001 0.00003 -0.00002 0.00004 -0.00014 0.00005 -0.00001 0.00005 0.00000 0.00005 -0.00004 0.00010 -0.00004 -0.00010 0.00002 -0.00005 0.00004 0.00010 0.00003 -0.00011 -0.00002 0.00004 0.00006 0.00002 -0.00003 -0.00004 -0.00005 0.00009 0.00013 -0.00022 -0.00011 0.00005 0.00006 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00002 0.00001 0.00003 0.00010 -0.00014 -0.00003 0.00004 -0.00001 0.00001 -0.00006 0.00005 -0.00008 0.00003 0.00000 0.00000 0.00006 0.00000 -0.00092 -0.00063 0.00094 0.00090 -0.00033 -0.00038 -0.00044 0.00013 0.00008 0.00002 -0.00005 0.00024 -0.00050 -0.00021 -0.00055 -0.00067 -0.00024 -0.00036 -0.00016 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-0.00116 0.00132 0.00102 -0.00034 -0.00033 -0.00037 0.00015 0.00015 0.00012 -0.00013 0.00010 -0.00060 -0.00037 -0.00085 -0.00087 -0.00049 -0.00051 -0.00023 -0.00018 -0.00060 -0.00056 0.00017 0.00012 -0.00077 -0.00082 -0.00202 -0.00201 -0.00198 -0.00110 -0.00109 -0.00106 -0.00020 -0.00026 -0.00019 -0.00013 -0.00019 -0.00012 -0.00019 -0.00025 -0.00018 -0.00011 -0.00014 -0.00020 -0.00012 -0.00016 -0.00022 -0.00005 -0.00009 -0.00015 -0.00004 -0.00005 -0.00005 -0.00006 -0.00007 -0.00007 -0.00014 -0.00014 -0.00014 -0.00007 0.00005 0.00026 0.00038 0.00019 0.00008 -0.00011 -0.00021 -0.00025 -0.00037 -0.00023 -0.00035 0.00007 0.00025 0.00004 0.00023 -0.00008 -0.00007 0.00002 0.00004 0.00011 0.00010 -0.00007 -0.00009 2.69900 2.69206 2.37679 2.39625 2.82838 2.58944 1.93050 2.68592 2.65911 1.93172 2.64188 2.76873 1.92810 2.92402 2.93109 2.93091 2.09047 2.08461 2.09044 2.08360 2.08808 2.08812 2.08807 2.08808 2.08363 2.66240 2.67103 2.68927 2.68200 2.06457 2.66322 2.06603 2.66807 2.06103 2.07020 2.09072 2.09048 2.08209 2.17577 2.17798 2.07373 2.03146 2.23397 2.00012 2.04910 2.11299 2.10330 2.06686 1.85140 1.91692 1.91660 1.92375 1.92443 1.92928 1.94049 1.91669 1.94023 1.88241 1.89931 1.88287 1.92891 1.93151 1.91839 1.89636 1.89483 1.89300 1.93139 1.91899 1.92778 1.89314 1.89665 1.89508 2.19568 1.86503 2.22247 2.18168 1.98189 2.11960 2.02453 2.15401 2.10464 2.07678 2.08942 2.11699 2.06802 2.08536 2.12980 2.07125 2.08638 2.12556 2.12607 2.08062 2.07650 2.17067 2.13852 1.97400 1.94727 1.94610 1.87198 1.90249 1.89682 1.89783 0.01530 -3.12701 0.01345 -3.13152 -3.14046 -1.06174 1.06338 0.00352 2.08223 -2.07583 -3.13849 0.00238 0.00078 -3.14154 3.14083 -0.00061 -0.00212 3.13963 0.00870 -3.13350 -3.13151 0.00948 0.00148 -3.13952 -3.13165 0.01053 -2.06066 2.09064 0.01471 1.07265 -1.05924 -3.13517 1.05710 3.13903 -1.06183 -1.01711 1.06482 -3.13605 3.13130 -1.06996 1.01237 1.06602 -1.03552 -3.12602 3.09976 0.99822 -1.09228 -1.05152 3.13013 1.03962 1.04094 3.13194 -1.06013 -0.99300 1.09799 -3.09408 -3.12452 -1.03352 1.05760 3.13694 -0.00726 -0.00102 3.13796 -3.13813 0.00314 0.00022 3.14149 -3.14014 0.00410 0.00129 -3.13765 3.14067 -0.00201 -0.00076 3.13975 0.00034 -3.14142 -3.14093 0.00050 -0.00006 -3.14150 -3.14055 0.00121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000013 0.004583 0.000948 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.552442e-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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 14 15 15 16 16 17 19 19 19 11 12 11 18 7 11 29 13 18 34 18 19 35 8 9 10 20 21 22 23 24 25 26 27 28 14 15 14 16 30 17 31 17 32 33 36 37 38 1.4284 1.4245 1.2577 1.268 1.4967 1.3703 1.0216 1.4213 1.4072 1.0222 1.398 1.4651 1.0203 1.5474 1.5511 1.551 1.1062 1.1031 1.1062 1.1026 1.105 1.105 1.1049 1.1049 1.1026 1.4089 1.4135 1.4231 1.4192 1.0925 1.4093 1.0933 1.4119 1.0906 1.0955 1.1064 1.1062 1.1018 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 11 7 7 11 13 13 18 18 18 19 4 4 4 8 8 9 7 7 7 20 20 21 7 7 7 23 23 24 7 7 7 26 26 27 1 1 2 1 1 14 5 5 14 12 12 13 12 12 17 13 13 17 15 15 16 3 3 5 6 6 6 36 36 37 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 19 19 19 12 11 29 29 18 34 34 19 35 35 8 9 10 9 10 10 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 2 4 4 14 15 15 14 16 16 13 30 30 17 31 31 17 32 32 16 33 33 5 6 6 36 37 38 37 38 38 124.6599 124.7835 118.8267 116.3897 127.9939 114.6011 117.405 121.0644 120.5087 118.4247 106.0767 109.8359 109.8138 110.2208 110.2599 110.5385 111.1793 109.8203 111.1609 107.8573 108.8276 107.8789 110.5196 110.665 109.9081 108.6527 108.5737 108.4626 110.6577 109.9485 110.451 108.4716 108.6721 108.5822 125.7975 106.8538 127.3486 125.0103 113.5509 121.4387 115.9937 123.4171 120.5892 118.9915 119.7159 121.2924 118.493 119.4779 122.0291 118.6709 119.5352 121.7939 121.8167 119.2093 118.9741 124.369 122.5299 113.1012 111.5774 111.4976 107.2601 109.0043 108.6732 108.7392 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D82 12 12 11 11 11 11 11 29 29 29 7 7 29 29 18 18 34 34 13 13 34 34 19 19 35 35 18 18 18 35 35 35 4 4 4 9 9 9 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 1 1 15 15 1 1 14 14 5 5 16 16 5 5 14 14 12 12 31 31 13 13 32 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 11 11 12 12 7 7 7 7 7 7 11 11 11 11 13 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 2 4 14 15 8 9 10 8 9 10 1 2 1 2 14 16 14 16 3 6 3 6 3 5 3 5 36 37 38 36 37 38 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 13 30 13 30 17 31 17 31 12 30 12 30 17 32 17 32 16 33 16 33 15 33 15 0.9553 -179.0981 0.6949 -179.4812 -179.9157 -60.8144 60.9484 0.1929 119.2942 -118.9431 -179.8149 0.1307 0.079 -179.9755 180.0049 0.0152 -0.0939 179.9164 0.5114 -179.5259 -179.3875 0.5752 0.0754 -179.888 -179.386 0.6506 -117.9514 119.8997 0.9568 61.521 -60.628 -179.5709 60.5788 179.8679 -60.8276 -58.2691 61.0201 -179.6755 179.4211 -61.2897 58.0147 61.0845 -59.323 -179.0963 177.6101 57.2025 -62.5707 -60.2444 179.348 59.5748 59.644 179.4498 -60.7379 -56.8914 62.9144 -177.2734 -179.0139 -59.2081 60.6041 179.7373 -0.419 -0.0735 179.7703 -179.8123 0.1755 0.0186 180.0064 -179.9028 0.256 0.0872 -179.754 179.9431 -0.1296 -0.0462 179.8811 0.0242 -179.9862 -179.9633 0.0263 -0.0102 -179.9999 -179.9358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.15739999999988 AuxInfo=1/0/N:8,9,10,19,17,16,15,14,13,12,18,11,7,6,5,4,3,2,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:38OO1O1NNNCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s7;s7;s1s2s4;s1;s5;s12s13;s12;s13;s15s16;s3s5s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s4;s14;s15;s16;s17;s5;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326097 0.000000 6.639653 6.959939 0.000000 2.255755 2.318906 8.595763 0.000000 4.803126 5.271920 2.351857 6.646469 0.000000 7.077817 7.385447 2.311650 8.817390 2.312808 0.000000 3.648314 2.900146 9.669781 1.451612 7.731973 9.817078 0.000000 4.647977 4.382032 10.973867 2.434859 8.952550 11.030270 1.533063 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13225 0.85942 0.93929 0.89496 1.03273 1.26441 1.17535 0.21735 0.43746 0.37758 1.13245 0.85922 0.97034 0.84371 1.25879 1.10028 1.05171 0.39928 0.39482 0.23449 1.13243 0.85927 0.96931 0.83742 1.23586 1.11410 1.06669 0.38949 0.28916 0.36427 1.15908 0.83117 0.81803 0.72190 0.97626 1.16587 0.99715 0.12550 0.44228 0.19026 1.15905 0.83120 0.81787 0.73532 0.98058 1.00459 1.16284 0.15283 0.21986 0.43750 1.15908 0.83129 0.81723 0.69333 0.97037 0.97898 1.18354 0.14647 0.17792 0.46551 1.17438 0.81410 0.74070 0.41437 0.81355 0.87901 0.86447 -0.00329 0.00827 -0.03010 1.17422 0.81423 0.72575 0.70488 0.89352 0.92895 0.90448 0.18293 0.22412 0.20802 1.17422 0.81427 0.72573 0.68738 0.93299 0.86656 0.92853 0.21764 0.14135 0.23351 1.17422 0.81427 0.72571 0.68773 0.93344 0.89757 0.89714 0.22740 0.18060 0.18111 1.17444 0.81432 0.79917 0.12152 0.85298 0.80083 0.84905 0.09958 0.13750 0.10396 1.17435 0.81391 0.77594 0.26863 0.77918 0.95424 0.84159 -0.09411 -0.12040 0.12730 1.17433 0.81403 0.76918 0.25297 0.88063 0.88566 0.83905 -0.11026 -0.14069 0.11240 1.17421 0.81403 0.74299 0.53570 0.91302 0.92250 0.84868 0.14884 0.25554 0.25435 1.17429 0.81406 0.75015 0.52141 0.93497 0.91060 0.81426 0.15101 0.12271 0.21228 1.17427 0.81406 0.74905 0.55374 0.96519 0.88751 0.80821 0.14028 0.06705 0.21897 1.17438 0.81406 0.75573 0.52283 0.91252 0.92610 0.78282 -0.05372 0.14204 0.22142 1.17444 0.81443 0.79219 0.09711 0.84961 0.86108 0.80541 0.13138 0.04636 0.12751 1.17421 0.81444 0.73632 0.67709 0.78205 0.97529 0.95188 0.08457 0.21519 0.18874 0.51423 0.26461 0.51244 0.25507 0.51407 0.26292 0.51083 0.21699 0.51434 0.27507 0.51467 0.27617 0.51412 0.27267 0.51463 0.27699 0.51080 0.21720 0.49418 0.18233 0.51646 0.24172 0.51647 0.23446 0.51055 0.17847 0.52018 0.24825 0.50429 0.21204 0.50314 0.20985 0.51697 0.26910 0.51710 0.24584 0.50961 0.22375 -1.5162 4.1496 3.1385 5.4193 -93.7750 -99.6260 -117.2268 17.1158 1.0893 5.1065 9.7676 3.9166 -13.6842 17.1158 1.0893 5.1065 -27.0218 -19.4684 8.9579 47.6796 99.0682 43.2870 2.7483 -0.3514 0.7628 9.6724 -9130.0472 -1172.0002 -439.3434 427.6454 88.2076 84.9929 39.8006 -33.7687 -9.6093 -1680.2873 -1737.7583 -285.1099 1.9536 11.2890 3.2234 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.15739999999988 AuxInfo=1/0/N:8,9,10,19,17,16,15,14,13,12,18,11,7,6,5,4,3,2,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:38OO1O1NNNCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s7;s7;s1s2s4;s1;s5;s12s13;s12;s13;s15s16;s3s5s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s4;s14;s15;s16;s17;s5;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.392411 0.000000 6.766402 7.080678 0.000000 2.247883 2.355908 8.761849 0.000000 4.925154 4.795924 2.366958 6.678501 0.000000 7.227125 6.737817 2.338541 8.831817 2.340595 0.000000 3.701470 2.995854 9.931493 1.496658 7.726380 9.731675 0.000000 4.609954 4.460681 11.189804 2.432497 9.069744 11.157953 1.547386 0.000000 4.355576 3.172142 10.047497 2.494231 7.787438 9.632819 1.551056 2.541516 0.000000 4.352961 3.175739 10.078060 2.493876 7.824547 9.682934 1.551036 2.542104 2.549417 0.000000 1.428413 1.257656 7.437531 1.370270 5.315661 7.462530 2.541166 3.761812 3.108077 3.108696 0.000000 1.424498 2.978081 5.380264 3.621194 3.707615 6.046575 5.014763 6.020072 5.507671 5.513823 2.526643 0.000000 3.783914 4.261333 2.998836 5.770284 1.421322 3.715027 6.985048 8.201385 7.210641 7.236068 4.463718 2.440045 0.000000 2.513347 2.888637 4.395605 4.367797 2.412164 4.720561 5.562008 6.794341 5.827737 5.850636 3.045244 1.408860 1.423147 0.000000 2.374083 4.362808 5.355098 4.590299 4.255422 6.536050 6.066696 6.849666 6.657367 6.654182 3.735419 1.413507 2.836163 2.461767 0.000000 4.247874 5.332873 2.914180 6.439958 2.501259 4.441564 7.792179 8.847706 8.138767 8.154614 5.257653 2.828241 1.419248 2.468862 2.465227 0.000000 3.677352 5.347350 4.278584 5.923272 3.764585 5.835916 7.374153 8.231597 7.875447 7.878865 4.940290 2.425820 2.435239 2.820875 1.409264 1.411869 0.000000 6.261426 6.193074 1.267991 8.077986 1.407180 1.398029 9.132871 10.474854 9.164759 9.203632 6.718178 4.970667 2.542182 3.765473 5.279099 3.070105 4.476390 0.000000 8.640225 8.201736 2.841977 10.291212 3.717858 1.465129 11.196086 12.622697 11.076876 11.127596 8.921444 7.411621 5.013911 6.127085 7.771734 5.504414 6.915971 2.492977 0.000000 4.658393 4.833173 11.290883 2.692862 9.247501 11.384209 2.203398 1.106211 2.787334 3.514797 4.009335 6.059152 8.307250 6.934255 6.766071 8.855870 8.153810 10.638331 12.840837 0.000000 5.633190 5.174269 12.089305 3.403889 9.905559 11.910979 2.183772 1.103129 2.787683 2.790652 4.658725 7.024100 9.122132 7.702757 7.914331 9.843519 9.284631 11.312503 13.374714 1.785775 0.000000 4.659576 4.835934 11.312500 2.694673 9.271604 11.415851 2.203165 1.106209 3.514244 2.785772 4.011609 6.065970 8.325287 6.950165 6.767242 8.869074 8.159458 10.664061 12.873451 1.799231 1.786019 0.000000 4.181452 2.514570 9.258292 2.760884 6.957297 8.683685 2.195536 3.504781 1.102580 2.801075 2.858490 5.125006 6.529336 5.194188 6.391793 7.578217 7.494296 8.308521 10.113921 3.793668 3.806787 4.366463 0.000000 4.411606 3.671688 10.160766 2.750026 7.992444 9.890576 2.199179 2.771410 1.104969 3.515343 3.403086 5.554641 7.332160 5.991027 6.578638 8.151816 7.800878 9.350031 11.321496 2.558597 3.116989 3.795185 1.793308 0.000000 5.423596 4.086019 11.013191 3.452020 8.715841 10.457625 2.189497 2.803581 1.104962 2.787255 4.136828 6.580444 8.220260 6.843801 7.746018 9.196171 8.963841 10.079677 11.887820 3.157598 2.595685 3.817902 1.792413 1.793101 0.000000 4.411676 3.681712 10.218334 2.752020 8.060038 9.979785 2.199053 2.769570 3.515234 1.104948 3.408410 5.570191 7.380613 6.034649 6.577964 8.184453 7.811960 9.421028 11.412144 3.792912 3.117296 2.554303 3.819271 4.368186 3.797782 0.000000 5.420948 4.085621 11.038156 3.452109 8.745784 10.499900 2.189986 2.807773 2.784882 1.104947 4.135917 6.584386 8.240123 6.860978 7.742764 9.208425 8.965921 10.111701 11.931113 3.822494 2.602982 3.159834 3.141036 3.797778 2.565792 1.793173 0.000000 4.173344 2.515783 9.288000 2.756636 6.995906 8.737532 2.194664 3.504573 2.802960 1.102607 2.854533 5.126434 6.553421 5.215771 6.382765 7.590486 7.492409 8.348614 10.167820 4.365936 3.810103 3.790716 2.602794 3.818994 3.148986 1.793530 1.792518 0.000000 2.283641 3.218848 9.041998 1.021569 7.111174 9.354845 2.181280 2.489127 3.245845 3.243356 2.040984 3.702598 6.049707 4.717069 4.384282 6.507583 5.780894 8.481906 10.796642 2.495290 3.580595 2.496280 3.671666 3.257062 4.158707 3.254701 4.158377 3.665188 0.000000 2.776264 2.169444 4.913512 4.123070 2.636074 4.708936 5.094354 6.468246 5.216809 5.248274 2.754074 2.168975 2.198660 1.092519 3.444854 3.464808 3.913275 4.040420 6.169311 6.707705 7.276177 6.726761 4.453892 5.508370 6.161065 5.564797 6.184664 4.487600 4.693217 0.000000 2.545428 4.846034 6.376275 4.522290 5.347921 7.627799 6.017482 6.563582 6.735288 6.720605 3.972456 2.171220 3.929284 3.443147 1.093288 3.463237 2.194438 6.360591 8.851551 6.391042 7.659011 6.383848 6.647351 6.576780 7.812402 6.555265 7.800036 6.626396 4.078930 4.332952 0.000000 5.338359 6.339572 2.195022 7.527915 2.749926 4.168645 8.869586 9.937892 9.181181 9.198991 6.331169 3.918801 2.174826 3.451761 3.458822 1.090646 2.192137 2.778079 4.992524 9.939922 10.930928 9.954464 8.580957 9.187484 10.231012 9.223591 10.245077 8.595396 7.595096 4.361694 4.375395 0.000000 4.539759 6.383333 4.712382 6.751905 4.659302 6.551762 8.232122 8.968305 8.786758 8.784989 5.879727 3.418822 3.426164 3.916387 2.166330 2.166108 1.095511 5.158264 7.491538 8.826970 10.046093 8.829276 8.472709 8.650732 9.881902 8.652641 9.879794 8.465119 6.483965 5.008774 2.523871 2.517369 0.000000 4.911484 4.289198 3.247253 6.387153 1.022214 2.455565 7.280162 8.702657 7.240841 7.284219 5.020186 3.900577 2.067547 2.495228 4.735404 3.373152 4.502701 2.085482 3.920567 8.947255 9.461461 8.973698 6.335416 7.529487 8.101072 7.606459 8.136154 6.382855 6.950883 2.268324 5.802330 3.750661 5.479297 0.000000 7.091924 6.274381 3.247119 8.486092 2.502843 1.020294 9.258138 10.732354 9.078861 9.138673 7.132022 6.048480 3.920177 4.656068 6.743347 4.904171 6.238942 2.108024 2.147260 11.008435 11.417992 11.044663 8.083382 9.398405 9.837810 9.502768 9.888808 8.149600 9.101530 4.408964 7.832527 4.830885 7.065165 2.180749 0.000000 9.202733 8.658442 3.587348 10.782162 4.351024 2.136095 11.634271 13.076067 11.374287 11.629549 9.422996 8.011115 5.658361 6.711810 8.412680 6.187448 7.586304 3.220753 1.106368 13.250158 13.797192 13.407192 10.381054 11.569090 12.154991 12.001633 12.391286 10.663407 11.317332 6.688424 9.490264 5.692896 8.167345 4.454928 2.557701 0.000000 9.210770 8.645242 3.607332 10.786526 4.355817 2.134997 11.632996 13.082775 11.566045 11.422444 9.422076 8.021562 5.669874 6.717577 8.430673 6.208832 7.609261 3.231138 1.106218 13.382485 13.800985 13.296716 10.588550 11.900744 12.332348 11.666442 12.192371 10.425688 11.329204 6.685398 9.509725 5.718905 8.195024 4.448516 2.551497 1.801348 0.000000 8.772673 8.629354 2.332911 10.585721 3.907379 2.078100 11.600463 12.970690 11.561479 11.601082 9.221647 7.457349 5.017353 6.282707 7.615364 5.218008 6.602506 2.517698 1.101795 13.140593 13.783676 13.167202 10.649416 11.750113 12.431694 11.822647 12.464870 10.690000 10.999473 6.510391 8.663072 4.520630 7.034911 4.366476 2.998054 1.794037 1.794657 0.000000 0.7968530 0.1310146 0.1155330 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= 218 218 218 218 218 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 59109 LenC2= 9468 LenP2D= 29694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.12D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 218 218 218 218 218 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -895.078215677443 -894.921640329367 0.156575348076 -895.412536559629 -0.490896230262 -895.427159322351 -0.014622762722 -895.508650627650 -0.081491305300 -895.597794458653 -0.089143831003 -895.598564232629 -0.000769773976 -895.598923386851 -0.000359154223 -895.598979594660 -0.000056207809 -895.598987092795 -0.000007498134 -895.599066217309 -0.000079124514 -895.599066310489 -0.000000093180 -895.599066559847 -0.000000249359 -895.599066709400 -0.000000149553 -895.599066724124 -0.000000014724 -895.599066725160 -0.000000001036 -895.599066725212 -0.000000000052 -895.599066725229 -0.000000000017 -895.599066725 18 8.925002765732e+02 -4.896446517454e+03 1.705823153362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 402653184 MDV= 61701200 LenX= 61701200 LenY= 61648775 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.96531959e-01 1.63257383e+00 1.23478593e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 7 7 7 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 1 1 1 1 1 -0.006779767 -0.001610884 0.019250524 0.014875646 0.005784407 -0.036589956 0.022144455 -0.038958106 -0.019760293 0.013472830 -0.009212567 0.015737128 0.003891364 0.013874106 0.004060515 -0.014243497 -0.004672646 0.008743867 -0.007671165 0.007030003 -0.017119154 0.001786377 -0.002182699 0.006726619 -0.001682156 0.012660366 -0.004104321 -0.006933592 -0.005652970 -0.009102156 -0.034185866 0.005488192 0.020231807 -0.002215766 -0.000978088 0.004647284 0.016784714 -0.001115179 -0.004551435 0.005208869 0.015794506 0.006491370 -0.004366744 -0.024453359 -0.006402106 0.004298978 -0.026242364 -0.011198599 -0.001769353 -0.001356637 0.000731841 -0.014235125 0.039632863 0.018220504 -0.002282474 0.002054180 -0.003869343 0.001460620 0.005478284 0.005004253 -0.001779431 0.001606314 -0.003714575 -0.002607182 -0.006814773 0.001316560 0.004532771 -0.004487801 -0.002454930 0.000975016 0.003013933 0.005819007 -0.006020547 0.002139555 -0.002069923 -0.001935743 -0.005283023 0.003390793 -0.005675988 0.003068429 -0.001700281 0.006521959 0.001518891 -0.000665487 0.001289045 -0.001950655 0.004458319 -0.003024639 0.005515200 0.002245276 -0.006701996 -0.001696953 0.000610546 0.009219284 0.007884080 0.000340980 0.001770052 -0.004856997 -0.002363864 -0.002158545 0.002914112 0.001861496 -0.000334480 0.004272584 0.001415280 0.006417229 0.003752809 0.003512537 0.009700046 0.002708634 -0.008822976 0.002254801 -0.004665747 -0.000327107 0.039632863 0.010736389 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -895.621495128227 -895.621504653230 -0.000009525003 -895.621504050880 0.000000602350 -895.621504744215 -0.000000693334 -895.621504753064 -0.000000008849 -895.621504756597 -0.000000003533 -895.621504756696 -0.000000000098 -895.621504756692 0.000000000004 -895.621504756717 -0.000000000025 -895.621504757 9 8.912989118954e+02 -4.843150287101e+03 1.679860744307e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 402653184 MDV= 61701200 LenX= 61701200 LenY= 61648775 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= 26106 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.808878 -18.750620 -18.725886 -14.035929 -14.031102 -14.025414 -10.051590 -10.026941 -9.967575 -9.964118 -9.951884 -9.924746 -9.901142 -9.901124 -9.898722 -9.896040 -9.887924 -9.885447 -9.885415 -1.010944 -0.956288 -0.937545 -0.862959 -0.859795 -0.835861 -0.767144 -0.732773 -0.682565 -0.672475 -0.635230 -0.634321 -0.622618 -0.596480 -0.567606 -0.553400 -0.528990 -0.518190 -0.513113 -0.487556 -0.456096 -0.437963 -0.430831 -0.417346 -0.412101 -0.405197 -0.399936 -0.397774 -0.396756 -0.382088 -0.375332 -0.367288 -0.360055 -0.352006 -0.351498 -0.340668 -0.335796 -0.330994 -0.329659 -0.325454 -0.312930 -0.310728 -0.306740 -0.301214 -0.293267 -0.255662 -0.228464 -0.228351 -0.212655 -0.209966 -0.204600 -0.182185 -0.033673 -0.031839 -0.002417 0.024483 0.029575 0.052960 0.060892 0.085214 0.085881 0.099232 0.106211 0.112512 0.114862 0.119307 0.119933 0.126284 0.129839 0.146751 0.150640 0.154277 0.156698 0.157358 0.166544 0.171127 0.177087 0.179436 0.181741 0.190524 0.190868 0.197543 0.203656 0.204838 0.225630 0.234217 0.235285 0.241497 0.259323 0.259738 0.267618 0.280002 0.280183 0.282724 0.287123 0.290517 0.292286 0.303490 0.305029 0.315991 0.318446 0.324602 0.333158 0.334651 0.357742 0.365913 0.366534 0.370709 0.372234 0.375532 0.380478 0.385689 0.386377 0.390053 0.411945 0.414934 0.419476 0.421327 0.429764 0.436210 0.461813 0.476644 0.478520 0.485115 0.502176 0.504541 0.507425 0.517279 0.532285 0.533812 0.581388 0.601651 0.609167 0.614100 0.617239 0.622495 0.632551 0.643905 0.651776 0.668822 0.709190 0.762388 0.765681 0.779652 0.792817 0.806122 0.817324 0.819163 0.829834 0.840627 0.871706 0.874551 0.886527 0.905603 0.921203 0.945930 0.949598 0.953544 0.964393 0.982719 1.004941 1.017466 1.029935 1.052213 1.062775 1.064032 1.067791 1.096133 1.112980 1.116416 1.122823 1.131467 1.138618 1.164298 1.167366 1.203058 1.219804 1.226589 1.244805 1.252050 1.300686 1.332616 1.360508 1.373639 1.437128 1.478795 1.509408 1.700142 1.722806 1.737127 22.289672 22.372486 22.396664 22.510086 22.548953 22.558373 22.572455 22.624310 22.626694 22.638955 22.659199 22.709836 22.784113 31.462030 31.507984 31.515089 41.525532 41.548479 41.557232 29.115464 29.117214 29.117816 22.045009 22.045024 22.046895 15.959625 15.960483 15.957379 15.962742 15.957024 15.958344 15.955877 15.955797 15.952954 15.954490 15.954354 15.956022 15.956284 2.441463 2.327879 2.752409 2.173062 2.007745 1.964991 1.603744 1.540217 1.676081 1.729959 1.617406 1.338212 1.339081 1.757474 1.694918 1.523938 1.610894 1.542958 1.582881 1.496696 1.696702 1.202681 1.301641 1.310191 1.723320 1.141862 1.668882 1.183300 1.510805 1.417616 1.406556 1.159155 1.759607 1.135762 1.165903 1.548205 1.366105 1.221753 1.837157 1.099531 1.592700 1.890728 1.265896 1.304449 1.711016 1.565330 1.879131 2.444307 1.951390 2.389521 1.578678 1.568771 1.688999 1.685661 2.224487 2.235434 1.289052 2.105019 1.618152 1.505303 1.216231 1.628781 1.069451 1.451865 1.783893 1.166783 1.357634 1.525035 1.754100 1.159741 1.234166 1.210302 1.096750 1.186769 0.938608 1.361881 1.431586 0.987020 1.342066 1.683461 1.373279 1.900842 1.182554 1.869783 1.175014 1.333472 1.481594 1.383217 1.808222 1.385991 1.670427 1.649461 1.395354 1.733565 1.595801 1.110172 2.004975 1.429332 1.548103 2.007258 1.243331 1.665981 1.872684 1.376814 2.148904 2.198198 1.803902 2.316265 1.388421 1.123597 2.246104 2.087951 1.399324 2.029717 2.063638 2.216037 1.527001 2.355821 2.241883 2.268277 1.728321 2.084303 1.510949 2.525041 1.825035 2.574730 2.832659 2.581360 2.307232 2.083546 2.473340 2.371472 2.120403 2.358651 2.173991 2.525734 2.720208 2.469666 2.243330 2.254887 2.842603 2.351614 2.644397 2.539543 2.659213 2.837694 2.814544 2.728055 2.668566 2.959795 2.908284 2.924969 3.012745 2.702920 2.793673 2.879408 3.161733 2.891863 3.026058 2.834515 2.772890 2.764741 2.818234 2.853384 2.571855 2.586844 2.687867 2.640461 2.760197 2.640928 2.705660 2.594654 2.726011 2.643484 2.843758 2.617541 2.858260 2.985103 2.551214 2.802532 2.998666 3.460438 3.094946 3.279712 3.549978 3.571670 3.780862 5.010350 5.115617 5.228648 57.408664 57.395351 57.395196 57.416960 57.392589 57.405025 57.407368 57.398755 57.386312 57.382236 57.394631 57.399267 57.382641 80.072467 80.072642 80.072976 105.846100 105.844342 105.846132 8.912989118954D+02 PT5988.800S 2017-06-28T09:08:44.000+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 35 36 37 38 O O O N N N 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 H H H H H -0.330795 -0.245091 -0.258002 -0.427487 -0.501641 -0.423729 0.324535 -0.761112 -0.722171 -0.719196 0.246637 0.479363 0.522695 -0.609859 -0.405746 -0.378338 -0.198198 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0.000012016 0.000000037 -0.000006633 0.000005151 0.000000202 -0.000014210 0.000005820 -0.000002564 0.000001526 -0.000002577 -0.000003380 0.000005564 0.000001495 -0.000000931 0.000004610 -0.000010810 -0.000002506 0.000003418 0.000000128 0.000005139 -0.000002286 -0.000004146 -0.000005083 -0.000005975 0.000001003 246.15739999999988 AuxInfo=1/0/N:8,9,10,19,17,16,15,14,13,12,18,11,7,6,5,4,3,2,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:38OO1O1NNNCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s7;s7;s1s2s4;s1;s5;s12s13;s12;s13;s15s16;s3s5s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s4;s14;s15;s16;s17;s5;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000099414 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H19N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.15739999999988 0 1 AuxInfo=1/0/N:8,9,10,19,17,16,15,14,13,12,18,11,7,6,5,4,3,2,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:38OO1O1NNNCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s7;s7;s1s2s4;s1;s5;s12s13;s12;s13;s15s16;s3s5s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s4;s14;s15;s16;s17;s5;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12720.inp" -scrdir="/scratch/" chk=000099414-Freq.chk nprocshared=4 mem=3GB #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 000099414 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 14 14 14 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 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000049 0.077914 0.027964 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.515889e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1376.3691462776 228 532 228 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.15739999999988 AuxInfo=1/0/N:8,9,10,19,17,16,15,14,13,12,18,11,7,6,5,4,3,2,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:38OO1O1NNNCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s7;s7;s1s2s4;s1;s5;s12s13;s12;s13;s15s16;s3s5s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s4;s14;s15;s16;s17;s5;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.392411 0.000000 6.766402 7.080678 0.000000 2.247883 2.355908 8.761849 0.000000 4.925153 4.795924 2.366958 6.678501 0.000000 7.227125 6.737816 2.338541 8.831817 2.340595 0.000000 3.701470 2.995853 9.931492 1.496657 7.726380 9.731674 0.000000 4.609954 4.460681 11.189804 2.432497 9.069744 11.157953 1.547386 0.000000 4.355576 3.172142 10.047497 2.494230 7.787438 9.632818 1.551056 2.541516 0.000000 4.352962 3.175739 10.078061 2.493875 7.824548 9.682934 1.551035 2.542103 2.549417 0.000000 1.428413 1.257656 7.437531 1.370270 5.315661 7.462530 2.541165 3.761812 3.108077 3.108695 0.000000 1.424497 2.978080 5.380264 3.621194 3.707615 6.046575 5.014762 6.020071 5.507670 5.513823 2.526643 0.000000 3.783914 4.261333 2.998836 5.770284 1.421321 3.715027 6.985047 8.201385 7.210640 7.236068 4.463718 2.440046 0.000000 2.513347 2.888637 4.395605 4.367797 2.412164 4.720561 5.562007 6.794340 5.827737 5.850636 3.045243 1.408861 1.423148 0.000000 2.374083 4.362808 5.355098 4.590299 4.255421 6.536050 6.066696 6.849666 6.657366 6.654182 3.735419 1.413507 2.836163 2.461767 0.000000 4.247874 5.332873 2.914180 6.439958 2.501258 4.441564 7.792179 8.847706 8.138766 8.154614 5.257654 2.828242 1.419248 2.468863 2.465227 0.000000 3.677351 5.347350 4.278584 5.923273 3.764585 5.835917 7.374153 8.231598 7.875446 7.878866 4.940290 2.425821 2.435240 2.820876 1.409264 1.411869 0.000000 6.261426 6.193074 1.267991 8.077986 1.407180 1.398029 9.132870 10.474854 9.164758 9.203632 6.718178 4.970667 2.542182 3.765473 5.279099 3.070105 4.476389 0.000000 8.640225 8.201736 2.841977 10.291213 3.717858 1.465129 11.196086 12.622697 11.076876 11.127597 8.921444 7.411622 5.013911 6.127085 7.771734 5.504413 6.915972 2.492977 0.000000 4.658393 4.833173 11.290883 2.692862 9.247501 11.384208 2.203398 1.106211 2.787333 3.514797 4.009335 6.059151 8.307250 6.934255 6.766070 8.855870 8.153810 10.638331 12.840837 0.000000 5.633190 5.174269 12.089305 3.403889 9.905559 11.910979 2.183772 1.103128 2.787683 2.790651 4.658725 7.024100 9.122132 7.702756 7.914331 9.843519 9.284631 11.312503 13.374714 1.785775 0.000000 4.659577 4.835934 11.312501 2.694673 9.271604 11.415851 2.203164 1.106209 3.514243 2.785771 4.011609 6.065970 8.325287 6.950165 6.767242 8.869074 8.159459 10.664061 12.873451 1.799230 1.786018 0.000000 4.181451 2.514570 9.258292 2.760884 6.957297 8.683684 2.195537 3.504781 1.102580 2.801075 2.858489 5.125005 6.529336 5.194188 6.391793 7.578217 7.494295 8.308520 10.113921 3.793667 3.806787 4.366462 0.000000 4.411606 3.671688 10.160766 2.750025 7.992445 9.890575 2.199179 2.771410 1.104969 3.515342 3.403086 5.554641 7.332160 5.991027 6.578638 8.151816 7.800878 9.350031 11.321496 2.558597 3.116989 3.795184 1.793308 0.000000 5.423597 4.086020 11.013192 3.452020 8.715842 10.457625 2.189498 2.803581 1.104963 2.787255 4.136828 6.580444 8.220260 6.843801 7.746018 9.196172 8.963841 10.079677 11.887821 3.157598 2.595685 3.817902 1.792414 1.793102 0.000000 4.411676 3.681712 10.218334 2.752020 8.060038 9.979785 2.199052 2.769570 3.515234 1.104948 3.408410 5.570190 7.380612 6.034648 6.577964 8.184453 7.811960 9.421027 11.412144 3.792912 3.117296 2.554303 3.819271 4.368186 3.797782 0.000000 5.420948 4.085621 11.038156 3.452108 8.745784 10.499899 2.189986 2.807773 2.784882 1.104946 4.135916 6.584385 8.240123 6.860977 7.742763 9.208424 8.965921 10.111700 11.931112 3.822494 2.602982 3.159834 3.141036 3.797778 2.565792 1.793173 0.000000 4.173344 2.515783 9.288000 2.756636 6.995906 8.737531 2.194664 3.504573 2.802960 1.102608 2.854532 5.126433 6.553421 5.215771 6.382765 7.590486 7.492409 8.348613 10.167820 4.365936 3.810103 3.790716 2.602794 3.818994 3.148987 1.793529 1.792518 0.000000 2.283642 3.218848 9.041998 1.021570 7.111174 9.354846 2.181280 2.489127 3.245845 3.243356 2.040985 3.702598 6.049708 4.717070 4.384282 6.507584 5.780895 8.481906 10.796643 2.495289 3.580594 2.496279 3.671666 3.257062 4.158708 3.254701 4.158377 3.665188 0.000000 2.776263 2.169444 4.913512 4.123070 2.636074 4.708936 5.094353 6.468246 5.216808 5.248274 2.754074 2.168976 2.198660 1.092519 3.444854 3.464809 3.913276 4.040420 6.169311 6.707705 7.276177 6.726761 4.453891 5.508369 6.161065 5.564796 6.184664 4.487600 4.693218 0.000000 2.545428 4.846033 6.376274 4.522290 5.347920 7.627798 6.017482 6.563582 6.735287 6.720604 3.972456 2.171219 3.929284 3.443147 1.093287 3.463237 2.194437 6.360590 8.851550 6.391042 7.659011 6.383849 6.647350 6.576780 7.812403 6.555264 7.800036 6.626395 4.078931 4.332951 0.000000 5.338358 6.339571 2.195021 7.527915 2.749925 4.168645 8.869585 9.937892 9.181181 9.198991 6.331169 3.918802 2.174826 3.451761 3.458822 1.090645 2.192137 2.778078 4.992524 9.939921 10.930927 9.954464 8.580956 9.187484 10.231012 9.223590 10.245077 8.595396 7.595097 4.361694 4.375395 0.000000 4.539759 6.383333 4.712382 6.751905 4.659302 6.551762 8.232122 8.968305 8.786758 8.784990 5.879728 3.418823 3.426164 3.916387 2.166330 2.166108 1.095511 5.158264 7.491538 8.826970 10.046094 8.829277 8.472708 8.650732 9.881902 8.652641 9.879794 8.465119 6.483966 5.008774 2.523870 2.517369 0.000000 4.911484 4.289198 3.247254 6.387153 1.022214 2.455565 7.280162 8.702657 7.240840 7.284219 5.020186 3.900577 2.067546 2.495228 4.735403 3.373152 4.502701 2.085482 3.920568 8.947254 9.461460 8.973698 6.335415 7.529487 8.101073 7.606458 8.136153 6.382854 6.950883 2.268324 5.802330 3.750660 5.479297 0.000000 7.091924 6.274382 3.247119 8.486093 2.502844 1.020294 9.258138 10.732354 9.078861 9.138674 7.132023 6.048481 3.920177 4.656068 6.743347 4.904171 6.238943 2.108024 2.147259 11.008435 11.417993 11.044663 8.083382 9.398406 9.837811 9.502768 9.888808 8.149600 9.101531 4.408964 7.832527 4.830884 7.065166 2.180749 0.000000 9.202732 8.658441 3.587348 10.782161 4.351023 2.136095 11.634270 13.076066 11.374286 11.629549 9.422996 8.011115 5.658360 6.711809 8.412679 6.187447 7.586303 3.220753 1.106367 13.250157 13.797192 13.407192 10.381053 11.569090 12.154991 12.001632 12.391285 10.663406 11.317332 6.688423 9.490263 5.692895 8.167345 4.454928 2.557700 0.000000 9.210770 8.645242 3.607333 10.786526 4.355817 2.134997 11.632995 13.082775 11.566045 11.422444 9.422076 8.021562 5.669874 6.717577 8.430672 6.208832 7.609261 3.231139 1.106218 13.382484 13.800985 13.296716 10.588550 11.900743 12.332348 11.666441 12.192370 10.425688 11.329204 6.685398 9.509725 5.718905 8.195024 4.448516 2.551497 1.801348 0.000000 8.772673 8.629354 2.332911 10.585721 3.907379 2.078101 11.600463 12.970691 11.561479 11.601083 9.221648 7.457350 5.017353 6.282707 7.615364 5.218008 6.602507 2.517698 1.101796 13.140593 13.783676 13.167203 10.649416 11.750114 12.431694 11.822647 12.464871 10.690001 10.999474 6.510392 8.663072 4.520630 7.034911 4.366477 2.998054 1.794037 1.794657 0.000000 C13H19N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.15739999999988 AuxInfo=1/0/N:8,9,10,19,17,16,15,14,13,12,18,11,7,6,5,4,3,2,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:38OO1O1NNNCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s7;s7;s1s2s4;s1;s5;s12s13;s12;s13;s15s16;s3s5s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s4;s14;s15;s16;s17;s5;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7968531 0.1310146 0.1155330 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= 59109 LenC2= 9468 LenP2D= 29694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.12D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 218 218 218 218 218 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -895.120936256886 -894.900933589484 0.220002667402 -895.421653139864 -0.520719550380 -895.485018750153 -0.063365610289 -895.595041050284 -0.110022300130 -895.618966371175 -0.023925320891 -895.621220028113 -0.002253656939 -895.621436583413 -0.000216555300 -895.621482571671 -0.000045988258 -895.621496965993 -0.000014394322 -895.621495273410 0.000001692583 -895.621497504888 -0.000002231478 -895.621497487699 0.000000017189 -895.621497521199 -0.000000033500 -895.621497524783 -0.000000003584 -895.621497524868 -0.000000000085 -895.621497524947 -0.000000000078 -895.621497524947 0.000000000000 -895.621497525 18 8.912988748302e+02 -4.843150204107e+03 1.679860685474e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 402653184 MDV= 61700820 LenX= 61700820 LenY= 61648395 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790336. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 3.98D+02 9.42D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 1.42D+02 2.48D+00. 114 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 4.55D-01 6.07D-02. 114 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 2.29D-04 1.76D-03. 75 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 4.37D-08 2.28D-05. 9 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 3.57D-12 1.69D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 1.10D-15 6.99D-09. InvSVY: IOpt=1 It= 1 EMax= 7.45D-15 Solved reduced A of dimension 542 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.906 -12.164 190.938 0.053 -0.164 99.911 398.642 -20.858 375.968 0.505 -1.021 149.315 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2292S 2017-06-28T09:18:34.000+02:00 -18.80887 -18.75063 -18.72589 -14.03593 -14.03110 -14.02542 -10.05159 -10.02695 -9.96757 -9.96412 -9.95189 -9.92475 -9.90114 -9.90112 -9.89873 -9.89604 -9.88792 -9.88544 -9.88541 -1.01094 -0.95629 -0.93755 -0.86296 -0.85980 -0.83586 -0.76714 -0.73277 -0.68257 -0.67248 -0.63523 -0.63432 -0.62261 -0.59648 -0.56761 -0.55340 -0.52899 -0.51819 -0.51311 -0.48756 -0.45610 -0.43796 -0.43083 -0.41734 -0.41210 -0.40520 -0.39994 -0.39777 -0.39676 -0.38209 -0.37534 -0.36729 -0.36006 -0.35201 -0.35149 -0.34067 -0.33579 -0.33100 -0.32966 -0.32545 -0.31293 -0.31073 -0.30674 -0.30121 -0.29327 -0.25566 -0.22846 -0.22836 -0.21266 -0.20997 -0.20460 -0.18218 -0.03368 -0.03184 -0.00242 0.02448 0.02957 0.05297 0.06089 0.08521 0.08588 0.09923 0.10621 0.11251 0.11486 0.11931 0.11993 0.12629 0.12985 0.14675 0.15064 0.15428 0.15670 0.15736 0.16654 0.17112 0.17709 0.17944 0.18175 0.19052 0.19088 0.19754 0.20367 0.20484 0.22566 0.23422 0.23529 0.24149 0.25933 0.25975 0.26762 0.27999 0.28017 0.28272 0.28713 0.29051 0.29229 0.30349 0.30503 0.31598 0.31845 0.32462 0.33319 0.33466 0.35775 0.36591 0.36654 0.37071 0.37225 0.37553 0.38049 0.38569 0.38640 0.39005 0.41195 0.41494 0.41947 0.42134 0.42978 0.43620 0.46182 0.47662 0.47851 0.48511 0.50215 0.50451 0.50742 0.51728 0.53229 0.53381 0.58138 0.60166 0.60917 0.61409 0.61723 0.62250 0.63253 0.64390 0.65177 0.66879 0.70919 0.76240 0.76568 0.77964 0.79281 0.80611 0.81731 0.81920 0.82983 0.84061 0.87170 0.87453 0.88653 0.90561 0.92120 0.94593 0.94961 0.95357 0.96439 0.98271 1.00494 1.01747 1.02991 1.05219 1.06277 1.06403 1.06777 1.09613 1.11297 1.11640 1.12282 1.13147 1.13862 1.16430 1.16736 1.20306 1.21982 1.22658 1.24482 1.25205 1.30069 1.33261 1.36051 1.37364 1.43712 1.47881 1.50942 1.70014 1.72282 1.73712 22.28967 22.37248 22.39666 22.51009 22.54895 22.55837 22.57246 22.62431 22.62669 22.63896 22.65920 22.70984 22.78411 31.46202 31.50798 31.51509 41.52554 41.54847 41.55723 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O N N N 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 H H H H H -0.344568 -0.289576 -0.300389 -0.419607 -0.495488 -0.424144 0.303888 -0.746467 -0.690641 -0.690616 0.278113 0.415771 0.521171 -0.572439 -0.450627 -0.378780 -0.176118 0.303644 -0.603714 0.221748 0.229008 0.221699 0.261915 0.212573 0.206784 0.212475 0.206903 0.262014 0.331804 0.293777 0.251390 0.309188 0.225923 0.294107 0.291169 0.223585 0.223235 0.281291 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 O O O N N N C C C C C C C C C C C C C -0.344568 -0.289576 -0.300389 -0.087803 -0.201381 -0.132975 0.303888 -0.074012 -0.009369 -0.009225 0.278113 0.415771 0.521171 -0.278662 -0.199237 -0.069592 0.049805 0.303644 0.124397 0.00000 -1.48551733e+00 -1.13163399e+00 -4.66637307e-02 2.64906034e+02 -1.21637227e+01 1.90938052e+02 5.31115991e-02 -1.63726842e-01 9.99105655e+01 -6.9591 -5.0136 -0.0006 -0.0004 0.0004 2.4957 13.0264 30.6098 51.0658 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4909 30.5955 51.0468 52.9610 54.6518 79.6042 112.6937 121.4531 122.8186 142.1073 173.7085 201.8313 223.8260 227.2049 237.5337 263.7300 265.2633 286.7592 300.6996 322.3036 333.0055 363.4160 381.0766 382.2895 420.1427 443.2965 448.7053 452.9529 540.9112 576.6945 579.2311 612.0585 617.5433 682.6910 689.4861 696.4398 705.1893 716.2345 747.0416 790.8331 797.2450 884.8397 895.6163 904.1804 906.3978 914.3042 927.1105 950.2900 952.8400 982.9402 986.2657 1014.3023 1035.0794 1040.6891 1084.4650 1111.6760 1127.6791 1134.6120 1144.8475 1170.4156 1178.5590 1220.1033 1233.8730 1236.5314 1260.7893 1279.6976 1308.6116 1374.4660 1376.1792 1382.3147 1399.9947 1413.0602 1424.5337 1452.6399 1455.2668 1460.5384 1467.5128 1472.2118 1480.8075 1485.3730 1486.9998 1488.9644 1502.6531 1512.0698 1526.4341 1604.7178 1611.7320 1649.5666 1674.7001 2973.2886 2977.6577 2985.6311 2990.0282 3049.7861 3070.2985 3081.8445 3085.5116 3096.5975 3101.2561 3105.6957 3107.7400 3141.2447 3171.8043 3174.2515 3200.1255 3525.7591 3554.7682 3558.5939 3.4997 4.6644 3.7991 4.5122 4.7333 6.3450 3.5802 3.8401 1.1866 2.7850 4.7956 1.0262 4.1504 3.0781 5.6931 1.0523 1.0438 4.1044 4.9947 4.1052 2.3593 4.6448 4.3823 1.3579 3.1489 2.8268 2.9353 3.0770 1.1448 1.5258 5.4178 6.3385 2.5019 6.9918 6.0652 2.7314 10.3412 5.8925 4.8772 4.3872 1.4187 5.2810 1.5224 3.0901 1.3775 1.7013 1.6668 4.0006 1.2033 6.1786 1.3053 3.5679 1.3848 1.4647 1.5298 2.9031 1.2750 1.5541 2.5510 1.6677 1.3703 1.9943 2.5376 3.0499 3.4436 2.2814 1.6866 1.2066 1.2078 4.2277 1.2335 3.5144 1.1698 1.0469 1.4452 1.3386 1.0616 1.0476 1.4596 1.0573 1.9028 1.0455 1.0730 1.4605 2.0433 6.2061 6.1893 4.2835 9.5295 1.0354 1.0363 1.0352 1.0361 1.1028 1.1004 1.1002 1.0996 1.0982 1.1003 1.0996 1.0972 1.0885 1.0925 1.0953 1.0952 1.0761 1.0772 1.0773 0.0003 0.0026 0.0058 0.0075 0.0083 0.0237 0.0268 0.0334 0.0105 0.0331 0.0853 0.0246 0.1225 0.0936 0.1893 0.0431 0.0433 0.1989 0.2661 0.2513 0.1541 0.3614 0.3750 0.1169 0.3275 0.3273 0.3482 0.3719 0.1974 0.2990 1.0710 1.3990 0.5622 1.9200 1.6988 0.7805 3.0299 1.7810 1.6037 1.6166 0.5313 2.4361 0.7195 1.4885 0.6668 0.8379 0.8441 2.1286 0.6437 3.5172 0.7481 2.1627 0.8741 0.9346 1.0600 2.1138 0.9553 1.1788 1.9699 1.3460 1.1214 1.7491 2.2762 2.7475 3.2251 2.2012 1.7017 1.3430 1.3477 4.7596 1.4245 4.1345 1.3986 1.3016 1.8032 1.6824 1.3470 1.3378 1.8857 1.3745 2.4789 1.3656 1.4274 1.9674 2.8051 9.4160 9.4727 6.8674 15.7469 5.3930 5.4134 5.4368 5.4576 6.0436 6.1118 6.1567 6.1681 6.2047 6.2351 6.2486 6.2435 6.3281 6.4756 6.5021 6.6080 7.8815 8.0196 8.0376 2.4251 1.3955 11.0432 1.5946 3.6640 2.6856 1.4207 4.4205 0.3763 3.8369 0.1649 0.0781 5.5403 0.3884 0.0035 0.0472 0.0821 7.6084 4.5578 11.7494 0.0741 23.2916 3.2683 31.3135 0.4235 3.8260 5.8801 3.5747 102.4661 107.0764 1.1769 5.4985 62.7248 2.3851 3.0498 54.8853 10.1147 4.2758 3.4771 1.3776 52.0504 27.5938 62.5999 51.1823 1.2906 0.4828 3.8340 22.0271 0.4326 1.9348 4.8138 245.7492 0.0839 5.9627 23.3364 30.4046 0.1834 67.2247 551.9896 136.9975 2.5561 291.8667 54.3037 23.3316 208.9995 67.4789 57.1027 31.1015 33.6638 112.6481 78.7887 70.2854 20.3033 0.8033 683.2998 47.4605 17.2361 0.4974 159.0995 9.3144 92.9929 15.7054 6.0942 11.7971 479.4479 170.2269 93.0317 135.1644 221.0252 112.0371 23.3851 31.8769 22.8506 44.3905 22.1985 29.2714 25.2692 53.6975 3.0279 29.5385 1.4853 16.0656 15.2406 5.8049 7.9969 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