Gaussian 09 GINC-KIMIK2068 CBGUSER 000128984 EM64L-G09RevD.01 6-Jul-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 262.15679999999986 0 1 AuxInfo=1/0/N:20,18,19,16,17,9,12,15,10,8,13,11,14,7,5,6,2,3,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,11.3,13.3,14.1,15.2,16.2,18.1,19.1/rA:33OOO1O1N2N2N1CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s8;s2s9;s1s8;s10;s3s11s12;s1s4;s14;s15;s15;s16;s17;s18s19;s8;s9;s9;s10;s11;s12;s12;s2;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13221.inp" -scrdir="/scratch/" chk=000128984.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 000128984 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 16 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 15.9949146 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 0 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 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 1 1 2 2 3 4 5 5 6 8 8 8 9 9 9 10 10 11 11 12 12 12 14 15 15 16 16 17 17 18 18 19 19 20 11 14 10 28 13 14 6 8 7 9 11 21 10 22 23 12 24 13 25 13 26 27 15 16 17 18 29 19 30 20 31 20 32 33 1.4181 1.3633 1.4265 0.9724 1.2303 1.2213 1.2414 1.4698 1.1407 1.5317 1.5264 1.1002 1.528 1.0978 1.0973 1.5251 1.0957 1.5202 1.0978 1.5144 1.0956 1.0951 1.4847 1.3801 1.3798 1.3949 1.0859 1.395 1.086 1.3947 1.0861 1.3949 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 10 6 5 5 5 9 9 11 8 8 8 10 10 22 2 2 2 9 9 12 1 1 1 8 8 13 10 10 10 13 13 26 3 3 11 1 1 4 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 2 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 28 8 9 11 21 11 21 21 10 22 23 22 23 23 9 12 24 12 24 24 8 13 25 13 25 25 13 26 27 26 27 27 11 12 12 4 15 15 16 17 17 18 29 29 19 30 30 20 31 31 20 32 32 19 33 33 116.1895 107.5957 115.5511 108.1425 108.5858 110.3459 111.6848 109.0522 109.0257 111.9889 109.7787 108.8942 109.3032 109.9483 106.79 108.9702 109.7067 107.0617 112.1565 109.7413 109.0726 109.1279 108.9104 109.3304 110.1516 110.6711 108.6207 110.8484 110.1961 110.9768 108.1928 107.8082 108.727 122.3955 121.1761 116.2962 125.8396 110.8932 123.2672 118.9555 118.8676 122.1769 118.9034 121.76 119.3362 118.9145 122.5276 118.5531 120.0104 119.9996 119.99 119.9978 120.0171 119.9849 119.997 120.0064 119.9966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A58 A59 5 5 6 6 7 7 15 15 -1 -2 180.228 estimate D2E/DX2|estimate D2E/DX2 180.6392 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 D84 D85 D86 D87 14 14 14 11 11 28 28 28 6 6 6 5 5 5 11 11 11 21 21 21 5 5 5 9 9 9 21 21 21 8 8 8 22 22 22 23 23 23 2 2 2 9 9 9 24 24 24 1 1 8 8 25 25 10 10 26 26 27 27 1 1 4 4 14 14 17 17 14 14 16 16 15 15 29 29 15 15 30 30 16 16 31 31 17 17 32 32 1 1 1 1 1 2 2 2 5 5 5 8 8 8 8 8 8 8 8 8 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 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 11 11 11 14 14 10 10 10 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 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 20 20 20 20 8 13 25 4 15 9 12 24 9 11 21 10 22 23 10 22 23 10 22 23 1 13 25 1 13 25 1 13 25 2 12 24 2 12 24 2 12 24 13 26 27 13 26 27 13 26 27 3 12 3 12 3 12 3 11 3 11 3 11 16 17 16 17 18 29 18 29 19 30 19 30 20 31 20 31 20 32 20 32 19 33 19 33 18 33 18 33 179.7252 -59.9929 58.5526 -0.0056 -179.936 -58.8324 178.0245 59.7951 -119.1649 119.4755 0.0359 -175.1853 -53.5804 63.0052 -55.7633 65.8415 -177.5729 64.7989 -173.5963 -57.0107 -68.8051 171.6787 51.5476 172.0353 52.5191 -67.612 51.4576 -68.0586 171.8103 -67.012 54.6546 176.0528 171.1103 -67.2231 54.1751 54.1912 175.8578 -62.744 70.6478 -49.0924 -169.5837 -50.5964 -170.3365 69.1722 -172.3776 67.8823 -52.609 12.9983 -171.1377 132.6467 -51.4894 -105.9916 69.8723 -133.5625 50.5192 -12.6306 171.4512 104.7906 -71.1276 -150.0592 29.863 30.0083 -150.0695 179.9137 0.156 -0.0058 -179.7635 -179.9149 0.8949 0.0046 -179.1855 0.006 -179.9488 179.7696 -0.1852 -0.0036 -179.8253 179.2191 -0.6026 -0.0051 179.9687 179.9497 -0.0765 0.0039 -179.9699 179.8257 -0.1482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 198 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 33 33 33 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= 10731 NPrTT= 55737 LenC2= 9438 LenP2D= 30640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 9.59D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00321 0.00476 0.00635 0.00725 0.00809 0.01275 0.01579 0.01712 0.01911 0.02132 0.02157 0.02157 0.02158 0.02190 0.02243 0.02256 0.02323 0.02473 0.02836 0.03573 0.04463 0.04622 0.04840 0.05032 0.05156 0.05714 0.05850 0.06230 0.06483 0.06520 0.07070 0.07746 0.08099 0.08929 0.09186 0.09434 0.11247 0.11801 0.12827 0.14540 0.15681 0.15896 0.15991 0.16000 0.16002 0.16015 0.16087 0.17049 0.18906 0.21773 0.21990 0.22006 0.23573 0.24796 0.24905 0.25005 0.25558 0.27027 0.27202 0.28351 0.28551 0.29159 0.30570 0.31019 0.32822 0.33641 0.33819 0.33929 0.34008 0.34166 0.34188 0.34274 0.35100 0.35207 0.35268 0.35274 0.35290 0.35542 0.35829 0.41064 0.42482 0.43204 0.45413 0.46482 0.46513 0.48469 0.48884 0.52664 0.55987 0.86807 0.89481 0.92559 1.28917 RFO step: Lambda=-4.63943872D-07. 1 2 3 0.00231897 0.00000296 0.00000000 0.00000137 0.00000020 0.00000020 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 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 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 D84 D85 D86 D87 2.76731 2.67623 2.79366 1.87257 2.36141 2.36791 2.39845 2.83666 2.24081 2.91086 2.92267 2.09458 2.91616 2.09244 2.08903 2.91289 2.09665 2.92751 2.09848 2.88508 2.08194 2.09484 2.80652 2.68314 2.68187 2.66232 2.06913 2.66493 2.06545 2.67548 2.06951 2.67423 2.06950 2.07072 2.01760 1.90773 2.07141 1.86073 1.94493 1.93063 1.91858 1.91972 1.88944 1.94157 1.90715 1.90280 1.91823 1.92755 1.86482 1.93122 1.83310 1.92194 1.96126 1.90806 1.90714 1.87389 1.93574 1.90772 1.94610 1.91781 1.88260 1.95329 1.92389 1.89983 1.89879 1.89547 1.89139 2.12848 2.15765 1.99677 2.12612 1.95523 2.20157 2.05503 2.13316 2.09500 2.09396 2.07159 2.11763 2.08975 2.08499 2.10844 2.09400 2.09338 2.09580 2.09765 2.09123 2.09431 2.09600 2.09368 2.09350 3.26644 3.27255 2.69681 -1.45625 0.61725 -0.09434 3.07082 -1.15432 3.00847 0.95711 -2.86590 1.32379 -0.77906 -3.12549 -1.00442 1.02787 -1.01506 1.10601 3.13831 1.06380 -3.09831 -1.06602 -1.13881 3.02071 0.93426 3.08539 0.96172 -1.12473 0.98807 -1.13559 3.06114 -1.06013 0.98281 3.10342 3.10846 -1.13179 0.98883 1.05528 3.09821 -1.06436 1.21950 -0.89620 -2.96847 -0.88113 -2.99683 1.21408 -3.00227 1.16521 -0.90706 0.18337 -2.98290 2.27078 -0.89549 -1.90522 1.21170 -2.32221 0.84453 -0.19207 2.97467 1.86322 -1.25322 3.11210 -0.02940 -0.00470 3.13699 -3.14040 0.00296 0.00111 -3.13873 3.13963 -0.00582 -0.00187 3.13587 0.00037 -3.14058 3.14015 -0.00080 0.00117 -3.14030 -3.13652 0.00520 -0.00107 3.14156 3.13988 -0.00068 0.00030 3.14086 -3.14142 -0.00086 0.00007 0.00013 0.00008 0.00002 0.00010 0.00013 0.00002 0.00009 0.00007 0.00002 0.00016 0.00002 0.00003 0.00002 0.00003 0.00003 0.00004 0.00002 0.00000 0.00005 0.00000 0.00002 0.00005 0.00010 0.00011 0.00007 0.00002 0.00007 0.00003 0.00007 0.00002 0.00007 0.00002 0.00002 0.00021 0.00006 0.00009 -0.00001 0.00004 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00000 0.00004 -0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00007 -0.00005 0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00010 0.00003 0.00005 0.00004 0.00003 0.00005 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 0.00006 0.00015 0.00003 0.00002 0.00000 0.00019 0.00025 0.00001 0.00007 0.00013 0.00002 0.00006 0.00002 0.00004 -0.00008 0.00005 0.00010 0.00008 0.00017 0.00005 0.00003 0.00020 0.00008 0.00007 0.00008 0.00003 0.00010 0.00001 0.00006 0.00003 0.00007 0.00003 0.00003 0.00053 0.00012 0.00030 -0.00018 0.00030 -0.00016 0.00015 0.00000 -0.00010 0.00000 0.00004 0.00004 -0.00002 -0.00005 -0.00002 0.00004 0.00000 0.00005 -0.00007 0.00003 -0.00004 -0.00002 0.00001 -0.00004 0.00014 -0.00008 -0.00002 0.00007 0.00004 0.00004 -0.00006 -0.00007 -0.00002 0.00002 -0.00007 0.00003 0.00004 -0.00005 0.00000 0.00000 0.00005 -0.00004 0.00004 0.00002 -0.00006 0.00001 0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00006 -0.00053 0.00048 0.00065 0.00061 -0.00083 -0.00045 -0.00064 -0.00057 -0.00055 -0.00071 -0.00095 -0.00091 -0.00016 -0.00016 -0.00014 0.00018 0.00018 0.00020 0.00014 0.00014 0.00017 -0.00037 -0.00046 -0.00047 -0.00043 -0.00052 -0.00053 -0.00045 -0.00054 -0.00055 0.00021 0.00019 0.00010 0.00017 0.00015 0.00006 0.00024 0.00022 0.00013 -0.00024 -0.00024 -0.00027 -0.00025 -0.00025 -0.00027 -0.00020 -0.00020 -0.00023 0.00091 0.00047 0.00099 0.00055 0.00096 0.00052 -0.00055 -0.00011 -0.00050 -0.00006 -0.00060 -0.00016 -0.00070 -0.00078 -0.00031 -0.00039 -0.00010 -0.00002 -0.00002 0.00006 0.00016 0.00016 0.00008 0.00008 -0.00003 -0.00012 -0.00011 -0.00020 -0.00009 -0.00022 -0.00009 -0.00022 0.00002 0.00007 0.00011 0.00015 0.00004 -0.00001 0.00017 0.00012 -0.00001 0.00023 0.00005 0.00003 0.00011 0.00018 -0.00019 -0.00012 0.00014 -0.00003 0.00026 0.00006 0.00001 0.00005 0.00004 0.00021 0.00007 0.00012 -0.00009 -0.00009 -0.00005 0.00002 -0.00015 0.00013 0.00017 0.00005 0.00002 0.00003 0.00007 0.00009 0.00002 0.00009 0.00002 0.00003 0.00021 0.00017 -0.00008 0.00013 -0.00011 0.00028 -0.00026 -0.00023 0.00018 -0.00005 -0.00011 -0.00005 0.00017 0.00006 -0.00001 0.00015 -0.00017 0.00015 0.00005 -0.00013 -0.00003 -0.00003 0.00008 0.00017 -0.00027 0.00004 0.00003 0.00011 -0.00016 -0.00020 -0.00003 0.00022 0.00006 -0.00003 0.00026 -0.00022 0.00008 -0.00011 0.00002 0.00005 -0.00004 -0.00001 -0.00002 -0.00008 0.00011 0.00002 -0.00004 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00000 0.00003 0.00001 -0.00004 -0.00035 -0.00014 0.00142 0.00111 0.00130 0.00161 0.00192 0.00183 0.00179 0.00185 0.00070 0.00100 0.00066 -0.00029 -0.00019 -0.00030 -0.00049 -0.00039 -0.00049 -0.00058 -0.00048 -0.00058 0.00083 0.00092 0.00104 0.00090 0.00099 0.00110 0.00122 0.00131 0.00143 -0.00012 -0.00021 -0.00032 -0.00006 -0.00015 -0.00025 -0.00019 -0.00028 -0.00038 0.00045 0.00052 0.00066 0.00035 0.00043 0.00057 0.00051 0.00058 0.00072 -0.00093 -0.00064 -0.00110 -0.00080 -0.00120 -0.00090 0.00043 0.00013 0.00028 -0.00002 0.00046 0.00016 0.00115 0.00127 0.00147 0.00160 0.00007 0.00010 -0.00005 -0.00002 -0.00015 -0.00012 -0.00002 0.00001 0.00008 0.00019 0.00004 0.00015 0.00008 0.00026 0.00004 0.00022 -0.00002 -0.00010 -0.00013 -0.00022 -0.00006 0.00003 -0.00024 -0.00015 0.00018 0.00029 0.00020 0.00006 0.00013 0.00018 0.00000 0.00013 0.00015 0.00004 0.00039 0.00008 0.00006 0.00006 0.00008 0.00013 0.00012 0.00021 -0.00001 0.00009 0.00000 0.00005 0.00006 0.00021 0.00024 0.00013 0.00005 0.00013 0.00008 0.00016 0.00006 0.00015 0.00005 0.00006 0.00074 0.00028 0.00022 -0.00005 0.00020 0.00011 -0.00012 -0.00023 0.00007 -0.00005 -0.00007 -0.00001 0.00014 0.00002 -0.00003 0.00018 -0.00017 0.00020 -0.00002 -0.00010 -0.00008 -0.00004 0.00009 0.00013 -0.00014 -0.00005 0.00001 0.00017 -0.00012 -0.00015 -0.00009 0.00015 0.00004 -0.00001 0.00019 -0.00019 0.00012 -0.00016 0.00002 0.00005 0.00001 -0.00006 0.00001 -0.00006 0.00005 0.00004 -0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00029 -0.00068 0.00190 0.00176 0.00191 0.00079 0.00147 0.00119 0.00122 0.00131 -0.00001 0.00005 -0.00025 -0.00045 -0.00035 -0.00043 -0.00031 -0.00021 -0.00029 -0.00043 -0.00033 -0.00041 0.00045 0.00045 0.00056 0.00047 0.00047 0.00058 0.00077 0.00077 0.00088 0.00009 -0.00002 -0.00021 0.00011 0.00000 -0.00019 0.00005 -0.00006 -0.00025 0.00020 0.00028 0.00040 0.00010 0.00018 0.00029 0.00030 0.00038 0.00050 -0.00002 -0.00016 -0.00011 -0.00025 -0.00024 -0.00038 -0.00012 0.00002 -0.00022 -0.00007 -0.00014 0.00001 0.00044 0.00049 0.00117 0.00121 -0.00003 0.00008 -0.00007 0.00004 0.00001 0.00004 0.00006 0.00009 0.00005 0.00007 -0.00007 -0.00004 -0.00001 0.00004 -0.00004 0.00001 0.00000 -0.00004 -0.00002 -0.00006 -0.00002 0.00002 -0.00007 -0.00003 2.76750 2.67652 2.79386 1.87263 2.36154 2.36810 2.39845 2.83680 2.24096 2.91090 2.92306 2.09466 2.91622 2.09250 2.08911 2.91302 2.09677 2.92773 2.09847 2.88517 2.08193 2.09489 2.80658 2.68335 2.68212 2.66245 2.06917 2.66506 2.06553 2.67564 2.06957 2.67438 2.06955 2.07079 2.01834 1.90802 2.07163 1.86069 1.94512 1.93075 1.91846 1.91950 1.88951 1.94152 1.90708 1.90279 1.91837 1.92756 1.86479 1.93140 1.83293 1.92214 1.96123 1.90796 1.90706 1.87384 1.93583 1.90785 1.94597 1.91776 1.88261 1.95347 1.92377 1.89967 1.89870 1.89562 1.89143 2.12848 2.15784 1.99658 2.12623 1.95507 2.20159 2.05508 2.13316 2.09494 2.09398 2.07152 2.11769 2.08979 2.08499 2.10841 2.09401 2.09338 2.09579 2.09763 2.09125 2.09431 2.09602 2.09368 2.09349 3.26615 3.27187 2.69871 -1.45448 0.61916 -0.09356 3.07229 -1.15313 3.00969 0.95841 -2.86590 1.32384 -0.77931 -3.12594 -1.00477 1.02744 -1.01537 1.10580 3.13801 1.06337 -3.09865 -1.06643 -1.13835 3.02117 0.93483 3.08586 0.96219 -1.12415 0.98884 -1.13482 3.06202 -1.06004 0.98279 3.10321 3.10857 -1.13178 0.98864 1.05533 3.09816 -1.06460 1.21971 -0.89592 -2.96807 -0.88103 -2.99665 1.21438 -3.00197 1.16559 -0.90657 0.18334 -2.98307 2.27067 -0.89574 -1.90546 1.21131 -2.32233 0.84456 -0.19229 2.97460 1.86309 -1.25321 3.11254 -0.02891 -0.00353 3.13820 -3.14043 0.00304 0.00103 -3.13869 3.13964 -0.00578 -0.00181 3.13596 0.00041 -3.14051 3.14008 -0.00084 0.00116 -3.14026 -3.13656 0.00521 -0.00107 3.14152 3.13985 -0.00075 0.00028 3.14088 -3.14148 -0.00089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000207 0.000037 0.009103 0.002320 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.753694e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 5 5 6 8 8 8 9 9 9 10 10 11 11 12 12 12 14 15 15 16 16 17 17 18 18 19 19 20 11 14 10 28 13 14 6 8 7 9 11 21 10 22 23 12 24 13 25 13 26 27 15 16 17 18 29 19 30 20 31 20 32 33 1.4644 1.4162 1.4783 0.9909 1.2496 1.253 1.2692 1.5011 1.1858 1.5404 1.5466 1.1084 1.5432 1.1073 1.1055 1.5414 1.1095 1.5492 1.1105 1.5267 1.1017 1.1085 1.4851 1.4199 1.4192 1.4088 1.0949 1.4102 1.093 1.4158 1.0951 1.4151 1.0951 1.0958 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 11 10 6 5 5 5 9 9 11 8 8 8 10 10 22 2 2 2 9 9 12 1 1 1 8 8 13 10 10 10 13 13 26 3 3 11 1 1 4 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 2 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 28 8 9 11 21 11 21 21 10 22 23 22 23 23 9 12 24 12 24 24 8 13 25 13 25 25 13 26 27 26 27 27 11 12 12 4 15 15 16 17 17 18 29 29 19 30 30 20 31 31 20 32 32 19 33 33 115.6 109.3051 118.683 106.6123 111.4362 110.6171 109.9264 109.9921 108.257 111.2437 109.2717 109.0223 109.9065 110.4403 106.8465 110.6508 105.029 110.119 112.3717 109.3239 109.2709 107.3659 110.91 109.304 111.5034 109.8823 107.865 111.9155 110.2306 108.852 108.7928 108.6026 108.3686 121.9532 123.624 114.4066 121.8175 112.0265 126.1405 117.7443 122.221 120.0347 119.9753 118.6932 121.3314 119.7337 119.4613 120.8046 119.9775 119.9418 120.0807 120.1865 119.8186 119.9949 120.0921 119.9589 119.949 -DE/DX = 0.0002|-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 = 0.0001|-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 A58 5 6 7 15 -1 187.1534 -DE/DX|=|-0.0001 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 D84 D85 D86 14 14 14 11 11 28 28 28 6 6 6 5 5 5 11 11 11 21 21 21 5 5 5 9 9 9 21 21 21 8 8 8 22 22 22 23 23 23 2 2 2 9 9 9 24 24 24 1 1 8 8 25 25 10 10 26 26 27 27 1 1 4 4 14 14 17 17 14 14 16 16 15 15 29 29 15 15 30 30 16 16 31 31 17 17 32 1 1 1 1 1 2 2 2 5 5 5 8 8 8 8 8 8 8 8 8 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 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 11 11 11 14 14 10 10 10 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 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 20 20 20 8 13 25 4 15 9 12 24 9 11 21 10 22 23 10 22 23 10 22 23 1 13 25 1 13 25 1 13 25 2 12 24 2 12 24 2 12 24 13 26 27 13 26 27 13 26 27 3 12 3 12 3 12 3 11 3 11 3 11 16 17 16 17 18 29 18 29 19 30 19 30 20 31 20 31 20 32 20 32 19 33 19 33 18 33 18 154.516 -83.4367 35.3659 -5.4053 175.9448 -66.1376 172.3728 54.8381 -164.2037 75.8475 -44.6369 -179.0774 -57.5491 58.8927 -58.1584 63.3698 179.8117 60.9515 -177.5203 -61.0785 -65.2489 173.0742 53.5293 176.7796 55.1028 -64.4422 56.6123 -65.0646 175.3905 -60.7408 56.3108 177.8131 178.1019 -64.8465 56.6559 60.463 177.5146 -60.9831 69.8724 -51.3484 -170.0808 -50.485 -171.7058 69.5618 -172.0177 66.7615 -51.9709 10.5062 -170.9078 130.1062 -51.3078 -109.161 69.4251 -133.0526 48.3882 -11.0047 170.4361 106.7549 -71.8043 178.3103 -1.6844 -0.2691 179.7362 -179.9315 0.1694 0.0633 -179.8357 179.8875 -0.3334 -0.1071 179.672 0.021 -179.9421 179.9173 -0.0458 0.0669 -179.926 -179.7092 0.298 -0.0614 179.9979 179.9016 -0.0391 0.0172 179.9579 -179.9899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.15679999999986 AuxInfo=1/0/N:20,18,19,16,17,9,12,15,10,8,13,11,14,7,5,6,2,3,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,11.3,13.3,14.1,15.2,16.2,18.1,19.1/rA:33OOO1O1N2N2N1CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s8;s2s9;s1s8;s10;s3s11s12;s1s4;s14;s15;s15;s16;s17;s18s19;s8;s9;s9;s10;s11;s12;s12;s2;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.527984 0.000000 2.669726 3.723465 0.000000 2.302094 5.746238 2.461890 0.000000 2.904482 4.324441 4.760456 4.820345 0.000000 3.399015 4.861506 5.490133 5.556767 1.241402 0.000000 4.144247 5.566289 6.310534 6.376606 2.382016 1.140653 0.000000 2.399944 2.986856 3.531035 4.220125 1.469848 2.296857 3.299869 0.000000 3.759921 2.405641 4.091711 5.158878 2.430785 3.335187 4.320760 1.531723 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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 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 1.13226 0.85934 0.94207 0.89602 0.99589 1.22034 1.25545 0.14744 0.38147 0.42914 1.13228 0.85951 0.94195 0.90908 1.23385 1.20859 1.02537 0.43408 0.40023 0.27413 1.13253 0.85910 0.98089 0.86018 1.22994 1.17214 0.97460 0.30224 0.32570 0.30776 1.13247 0.85917 0.97287 0.85483 1.31222 1.05512 1.03430 0.42008 0.24676 0.32134 1.15969 0.83039 0.87577 0.78698 1.06825 0.83713 1.01777 0.27864 -0.02538 0.22969 1.15943 0.83067 0.89829 0.44990 1.02200 1.03830 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1.17438 0.81410 0.75604 0.50501 0.90848 0.94711 0.77087 -0.01521 0.15611 0.21611 1.17440 0.81412 0.75899 0.50587 0.92860 0.92515 0.76626 0.14691 -0.01484 0.22729 0.51354 0.19907 0.51284 0.25143 0.51670 0.23907 0.52537 0.24508 0.50983 0.19343 0.50736 0.21458 0.50961 0.24674 0.49820 0.15362 0.51525 0.21285 0.51718 0.22251 0.52004 0.24248 0.52031 0.24305 0.52013 0.24328 3.8063 1.5981 -0.3274 4.1411 -79.6177 -127.6350 -120.4828 -2.2751 -4.8972 2.6281 29.6275 -18.3899 -11.2376 -2.2751 -4.8972 2.6281 20.8677 -24.0021 -4.4072 -23.6331 0.7125 31.0832 7.9281 8.6882 -9.0916 22.7460 -4839.4323 -2208.5270 -428.4821 62.9435 -42.0349 -43.0742 -61.8910 22.2343 12.5089 -1194.2060 -1047.8232 -436.8158 68.4977 -34.8965 18.0365 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 0 262.15679999999986 AuxInfo=1/0/N:20,18,19,16,17,9,12,15,10,8,13,11,14,7,5,6,2,3,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,11.3,13.3,14.1,15.2,16.2,18.1,19.1/rA:33OOO1O1N2N2N1CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s8;s2s9;s1s8;s10;s3s11s12;s1s4;s14;s15;s15;s16;s17;s18s19;s8;s9;s9;s10;s11;s12;s12;s2;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.546725 0.000000 2.759233 3.697646 0.000000 2.333859 6.115479 3.346281 0.000000 2.946695 4.345583 4.867763 4.487546 0.000000 2.912016 5.177869 5.310677 4.601107 1.269207 0.000000 3.490760 6.191957 6.091026 5.095800 2.445193 1.185785 0.000000 2.426615 2.985262 3.588107 4.146597 1.501098 2.386009 3.506786 0.000000 3.792825 2.485150 4.162027 5.096630 2.438873 3.617641 4.791738 1.540359 0.000000 4.290943 1.478342 3.600806 5.456110 3.830045 4.895241 6.029996 2.544922 1.543166 0.000000 1.464398 3.564452 2.451623 2.723923 2.518381 3.112358 4.063374 1.546611 2.527562 2.979143 0.000000 3.855459 2.396525 2.450557 4.517197 4.374086 5.324111 6.403583 3.007986 2.562833 1.541436 2.585619 0.000000 2.482688 2.979266 1.249603 3.300228 3.888474 4.551096 5.489946 2.558996 2.958541 2.542365 1.549174 1.526721 0.000000 1.416199 5.755062 3.159553 1.253046 4.022669 3.889331 4.255647 3.695251 4.927697 5.357169 2.437678 4.614112 3.196200 0.000000 2.406009 6.807853 4.143641 2.443533 4.964139 4.473841 4.460805 4.797586 6.177678 6.623625 3.749355 5.932055 4.440374 1.485148 0.000000 3.710571 8.088515 5.102153 2.895498 6.181375 5.689628 5.586181 6.086148 7.396050 7.811939 4.919809 6.969248 5.509882 2.486959 1.419857 0.000000 2.775476 6.817989 4.628486 3.712251 5.058711 4.333585 4.094970 4.936609 6.429629 6.904190 4.236820 6.434193 4.942940 2.543098 1.419187 2.459114 0.000000 4.855178 9.191594 6.248397 4.303348 7.252215 6.586825 6.268495 7.231002 8.617083 9.044857 6.174631 8.246708 6.752257 3.788159 2.449425 1.408839 2.834102 0.000000 4.185577 8.099563 5.869312 4.888568 6.324913 5.460916 4.988280 6.296726 7.805854 8.276080 5.646965 7.801505 6.299686 3.824410 2.447047 2.829291 1.410219 2.452810 0.000000 5.045430 9.197864 6.577821 5.126864 7.314734 6.489854 6.011181 7.321725 8.797318 9.250447 6.479437 8.612853 7.090549 4.310024 2.825663 2.445940 2.449131 1.415805 1.415142 0.000000 2.622112 2.646701 3.609707 4.715372 2.157217 2.631527 3.568582 1.108402 2.183736 2.800276 2.166714 3.366386 2.822447 4.027517 4.897949 6.276919 4.746644 7.295808 6.033449 7.193401 0.000000 4.127389 3.440581 4.587865 4.966950 2.645789 3.903923 5.082535 2.173617 1.107272 2.184260 2.786274 2.852818 3.338875 5.039196 6.389875 7.484303 6.837692 8.772170 8.229135 9.101003 3.094024 0.000000 4.588542 2.753042 5.127945 6.080144 2.652562 3.768106 4.885996 2.169051 1.105467 2.189734 3.484201 3.519231 3.974453 5.811587 6.964124 8.233469 7.059236 9.393827 8.386724 9.462673 2.514152 1.776960 0.000000 5.344555 2.131870 4.511731 6.320465 4.614163 5.766208 6.927068 3.500671 2.178413 1.109502 3.972343 2.176209 3.489832 6.347876 7.664518 8.810345 7.997251 10.075833 9.375649 10.329363 3.817012 2.492716 2.527921 0.000000 2.110155 4.321966 3.079819 2.362004 2.724569 3.424970 4.376732 2.189365 2.807412 3.401312 1.110466 2.893280 2.165310 2.552799 3.998995 4.957695 4.758827 6.300253 6.145402 6.804650 3.090235 2.608406 3.804834 4.207871 0.000000 4.615264 2.565145 2.581334 5.213314 5.394710 6.289791 7.333363 3.965318 3.510469 2.182725 3.512709 1.101713 2.151362 5.304498 6.527876 7.518480 6.989428 8.747956 8.299521 9.095760 4.118439 3.876893 4.346555 2.559060 3.896325 0.000000 4.267138 3.361847 3.071411 4.422473 4.629260 5.661542 6.765323 3.482728 2.876891 2.170063 2.919104 1.108543 2.153956 4.801234 6.222717 7.123351 6.920099 8.471353 8.302174 8.993578 4.105234 2.724879 3.872928 2.444909 2.790638 1.792309 0.000000 5.221131 0.990920 4.659477 6.920564 4.533460 5.361608 6.352368 3.374174 2.718538 2.033721 4.269251 3.273469 3.901460 6.508013 7.520923 8.845897 7.424945 9.916530 8.676702 9.842881 2.957556 3.705251 2.572670 2.371343 5.000835 3.464169 4.133854 0.000000 4.051401 8.319686 5.178514 2.556637 6.442462 6.115702 6.143408 6.324759 7.495634 7.874292 5.025691 6.909108 5.545287 2.660579 2.169726 1.094935 3.441792 2.188141 3.923977 3.447509 6.672944 7.441869 8.405879 8.800978 4.848551 7.460085 6.901238 9.122495 0.000000 2.410015 5.999577 4.335477 4.017741 4.404651 3.681130 3.517846 4.219783 5.728265 6.216275 3.789325 5.938376 4.520436 2.765470 2.175899 3.445470 1.092987 3.927015 2.182206 3.444533 3.861879 6.265481 6.260674 7.320030 4.499309 6.503287 6.541016 6.529796 4.335668 0.000000 5.832693 10.172873 7.082700 4.967020 8.206988 7.564067 7.232934 8.209583 9.555144 9.966343 7.088270 9.089280 7.621607 4.659627 3.442243 2.173548 3.929237 1.095138 3.445204 2.181310 8.331111 9.641243 10.364137 10.971276 7.113887 9.567791 9.236898 10.924843 2.524834 5.022149 0.000000 4.826325 8.368055 6.483575 5.849657 6.710792 5.758748 5.172857 6.707927 8.227428 8.702600 6.260492 8.364603 6.901544 4.712553 3.439714 3.924418 2.173460 3.444720 1.095131 2.179786 6.291335 8.751937 8.699177 9.810218 6.870292 8.832394 8.961554 8.859719 5.019101 2.514541 4.349479 0.000000 6.113745 10.184505 7.594924 6.201745 8.306056 7.414969 6.835370 8.352403 9.843646 10.297207 7.556912 9.674490 8.149889 5.405731 3.921443 3.438080 3.440613 2.180532 2.179829 1.095780 8.173032 10.168988 10.476090 11.383409 7.896469 10.128386 10.076224 10.807618 4.355479 4.350002 2.511919 2.509668 0.000000 0.6107406 0.2033440 0.1750366 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= 220 220 220 220 220 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10731 NPrTT= 55737 LenC2= 9402 LenP2D= 30457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.04D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 220 220 220 220 221 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -966.617041681670 -965.791969956620 0.825071725050 -966.509368773070 -0.717398816450 -966.663010775340 -0.153642002270 -966.848485651695 -0.185474876355 -966.985218850606 -0.136733198911 -967.010334855906 -0.025116005300 -967.019393803849 -0.009058947942 -967.020504855488 -0.001111051639 -967.020665462306 -0.000160606818 -967.020687631484 -0.000022169178 -967.020690317248 -0.000002685764 -967.020684152819 0.000006164429 -967.020684346857 -0.000000194038 -967.020684255314 0.000000091543 -967.020684399107 -0.000000143793 -967.020684446933 -0.000000047827 -967.020684456741 -0.000000009808 -967.020684456869 -0.000000000127 -967.020684456900 -0.000000000032 -967.020684456904 -0.000000000004 -967.020684457 21 9.640978226301e+02 -5.334696909269e+03 1.866283586271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 402653184 MDV= 73478903 LenX= 73478903 LenY= 73427386 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.49751461e+00 6.28747393e-01 -1.28791763e-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 8 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 0.001023170 0.028308085 0.010585808 -0.018468146 -0.012278597 0.025964481 -0.013872046 -0.014133340 0.026486566 0.007381523 -0.029624024 -0.036188933 0.005112845 -0.003847387 -0.026584269 0.017468956 -0.054813519 -0.028458025 -0.029499219 0.083690929 0.047516673 0.004364549 -0.006022173 0.001571870 0.001498882 -0.003716871 -0.008021582 0.011623758 0.001088464 -0.019653107 0.016418086 -0.007183249 0.002162360 -0.002857396 0.003000084 0.007321638 0.023524605 -0.009702654 -0.007388248 -0.042761768 0.009206826 0.010556671 0.036206938 -0.005870311 -0.007214821 -0.016953022 -0.018657209 0.002857256 -0.007024379 0.027438938 0.003809861 -0.007922907 -0.009553274 0.001910064 -0.002326564 0.012553045 0.000235284 -0.011662779 0.004698422 0.004230215 -0.002646159 -0.002559869 0.005973449 -0.000398913 0.001336676 -0.006357503 0.003563230 0.004656992 0.001372876 0.008844428 -0.002273605 -0.009429009 0.004039349 -0.000860968 -0.007965861 0.000583412 -0.003700740 0.001402618 0.005493032 -0.000608136 -0.007010456 0.009298497 0.009897991 0.009273700 0.005089842 -0.004486913 -0.002222932 0.006590117 -0.000104843 -0.000835840 -0.004411144 -0.004298276 0.001498019 -0.001288390 0.006338669 0.000464158 -0.006032386 0.002080837 0.002137021 0.083690929 0.016974010 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -967.060513148514 -967.060583031371 -0.000069882857 -967.060578519232 0.000004512139 -967.060583402267 -0.000004883034 -967.060583342412 0.000000059855 -967.060584204459 -0.000000862047 -967.060584338624 -0.000000134165 -967.060584339116 -0.000000000492 -967.060584339213 -0.000000000097 -967.060584339212 0.000000000001 -967.060584339 10 9.625575285804e+02 -5.291798247814e+03 1.845959543331e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 402653184 MDV= 73478903 LenX= 73478903 LenY= 73427386 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= 25651 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.815506 -18.783942 -18.775105 -18.765176 -14.163205 -14.081037 -14.062442 -10.034951 -10.007813 -9.986726 -9.984244 -9.980870 -9.931116 -9.930389 -9.926010 -9.920513 -9.918268 -9.917546 -9.916460 -9.916248 -1.049210 -1.018054 -0.972280 -0.952357 -0.939258 -0.908933 -0.790996 -0.783604 -0.721142 -0.707541 -0.686773 -0.682375 -0.621818 -0.593419 -0.569749 -0.555240 -0.528935 -0.524012 -0.498200 -0.486935 -0.478751 -0.459055 -0.453045 -0.443578 -0.437429 -0.430481 -0.420011 -0.411029 -0.400817 -0.396555 -0.389228 -0.387903 -0.383206 -0.379598 -0.375684 -0.366034 -0.355740 -0.339756 -0.328170 -0.326515 -0.320881 -0.315713 -0.305342 -0.303192 -0.271387 -0.268158 -0.246526 -0.238714 -0.237312 -0.236411 -0.231992 -0.213598 -0.091127 -0.089364 -0.077998 -0.048279 -0.045312 0.000659 0.016246 0.033054 0.060485 0.084811 0.086439 0.097456 0.101365 0.104086 0.109961 0.115703 0.123910 0.126311 0.130908 0.137749 0.145758 0.153064 0.155804 0.161868 0.163975 0.175443 0.180336 0.192447 0.196118 0.204079 0.207715 0.215375 0.225313 0.241200 0.251259 0.258236 0.267570 0.271079 0.276889 0.283405 0.291649 0.302258 0.311287 0.317690 0.323841 0.326585 0.339265 0.341939 0.346314 0.356410 0.362434 0.365415 0.368606 0.372312 0.376973 0.385185 0.388618 0.393092 0.399651 0.405162 0.414448 0.421333 0.431492 0.438984 0.441656 0.454985 0.456303 0.465115 0.474729 0.480478 0.489221 0.503476 0.510864 0.516958 0.536847 0.560400 0.565043 0.580432 0.586882 0.602987 0.609858 0.615635 0.633075 0.637413 0.654779 0.663167 0.683640 0.684958 0.707641 0.713527 0.732207 0.762531 0.780074 0.782343 0.808610 0.820052 0.842932 0.863978 0.874093 0.881065 0.894830 0.910881 0.932491 0.936174 0.945290 0.965409 0.972503 0.975333 0.987123 1.022257 1.034585 1.045575 1.066919 1.076364 1.116879 1.120638 1.133250 1.138421 1.175068 1.191334 1.213760 1.250833 1.278677 1.282403 1.321255 1.339220 1.395905 1.431583 1.484557 1.496700 1.651735 1.670913 1.719380 1.833916 22.275738 22.394125 22.475253 22.519134 22.545385 22.549538 22.583906 22.603564 22.623993 22.643739 22.659117 22.675897 22.765850 31.154844 31.503769 31.535001 41.477289 41.517787 41.543741 41.564776 29.115010 29.118478 29.116674 29.116783 22.042089 22.048480 22.047483 15.956295 15.955690 15.960850 15.956437 15.958045 15.955718 15.953469 15.954285 15.956177 15.954344 15.954541 15.955823 15.955730 2.392080 2.451682 2.659087 2.513139 2.786677 2.242703 1.535293 1.571267 1.634480 1.634345 1.630794 1.677617 1.713702 1.681172 1.595331 1.499152 1.528164 1.442606 1.547831 1.436999 1.391347 1.581996 1.604015 1.513180 1.378777 1.611162 1.460948 1.587834 1.598028 1.771408 1.654950 1.855175 1.269705 1.604224 1.926563 1.436686 1.695788 1.387680 1.751845 1.266199 1.623405 1.684728 1.699282 2.058389 2.267299 2.026543 2.252269 1.334334 2.429426 1.183238 1.896205 2.269613 2.044036 1.982886 2.179986 2.145334 1.622974 1.893484 1.555543 2.158640 2.102439 1.900086 1.462714 1.412856 1.618259 1.755861 1.441692 1.536723 1.441899 1.205835 1.426911 1.565756 1.570162 1.511722 1.406851 1.597038 2.022314 1.623910 2.053948 1.824550 1.529420 1.543430 1.359655 1.531279 1.585265 1.641233 1.813174 1.644075 1.416038 1.504291 1.630086 1.493222 1.573292 1.846434 1.763224 1.836428 1.678678 1.898683 1.450140 1.949165 1.590247 1.676870 1.888200 1.814258 2.296577 1.755997 2.069082 1.721295 1.682250 1.745187 1.965961 1.927335 1.926341 2.218672 2.084223 1.918371 2.199121 2.121050 1.890246 2.086753 1.791534 2.053625 1.975595 2.801238 2.098827 2.309163 2.030492 1.993099 2.270860 2.315474 2.142539 2.245722 2.429300 2.649529 2.410415 2.383237 2.368121 2.133335 2.553154 2.242990 2.882290 2.431951 3.085058 2.550618 2.430446 2.522134 2.642428 2.537477 2.787224 2.871656 2.980930 2.885426 2.821470 2.863087 2.966834 2.942219 2.977153 2.907506 2.860147 2.944011 2.900228 2.844307 3.033862 3.000510 2.844977 3.112484 2.899281 2.700377 2.689744 2.787771 2.745379 2.974933 2.895310 3.011839 3.298077 2.942169 2.836781 3.036338 3.380063 3.207195 3.344145 3.674820 5.153423 4.844258 5.155127 5.357024 57.410063 57.421064 57.408241 57.408855 57.405834 57.409973 57.401834 57.379307 57.382561 57.391765 57.391784 57.396825 57.381081 80.101730 80.057378 80.052216 105.850859 105.844165 105.846075 105.839297 9.625575285804D+02 PT3930.800S Thu Jul 6 05:42:31 2017 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 O 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 -0.259439 -0.419067 -0.145064 -0.209153 -0.058931 -0.025284 -0.031832 -0.182409 -0.548815 -0.088162 -0.091802 -0.567949 0.195342 0.208381 0.243954 -0.375302 -0.355731 -0.229439 -0.232996 -0.232744 0.287387 0.235731 0.244239 0.229551 0.296736 0.278052 0.243647 0.348180 0.271900 0.260311 0.237484 0.236636 0.236589 0.00000 -14.08104 -14.06244 -10.03495 -10.00781 -9.98673 -9.98424 -9.98087 -9.93112 -9.93039 -9.92601 -9.92051 -9.91827 -9.91755 -9.91646 -9.91625 -1.04921 -1.01805 -0.97228 -0.95236 -0.93926 -0.90893 -0.79100 -0.78360 -0.72114 -0.70754 -0.68677 -0.68238 -0.62182 -0.59342 -0.56975 -0.55524 -0.52894 -0.52401 -0.49820 -0.48694 -0.47875 -0.45905 -0.45304 -0.44358 -0.43743 -0.43048 -0.42001 -0.41103 -0.40082 -0.39656 -0.38923 -0.38790 -0.38321 -0.37960 -0.37568 -0.36603 -0.35574 -0.33976 -0.32817 -0.32652 -0.32088 -0.31571 -0.30534 -0.30319 -0.27139 -0.26816 -0.24653 -0.23871 -0.23731 -0.23641 -0.23199 -0.21360 -0.09113 -0.08936 -0.07800 -0.04828 -0.04531 0.00066 0.01625 0.03305 0.06049 0.08481 0.08644 0.09746 0.10137 0.10409 0.10996 0.11570 0.12391 0.12631 0.13091 0.13775 0.14576 0.15306 0.15580 0.16187 0.16397 0.17544 0.18034 0.19245 0.19612 0.20408 0.20772 0.21537 0.22531 0.24120 0.25126 0.25824 0.26757 0.27108 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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 O 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 -0.310726 -0.445045 -0.159900 -0.247868 -0.070594 0.009763 -0.062827 -0.154929 -0.513696 -0.090199 -0.075276 -0.542997 0.186856 0.227971 0.220980 -0.336299 -0.322851 -0.222295 -0.219242 -0.220233 0.281680 0.227018 0.250397 0.224650 0.276119 0.275381 0.237642 0.346518 0.268452 0.261800 0.234100 0.232654 0.232996 0.00000 1.39659288e+00 4.60062121e-01 1.42386001e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5498 1.1694 0.0362 3.7376 -74.2807 -126.3955 -121.1626 -1.2290 -3.7522 11.5647 32.9989 -19.1159 -13.8830 -1.2290 -3.7522 11.5647 21.1303 -14.2438 8.9414 14.9946 -0.8747 17.5073 -6.8439 19.0572 10.5003 5.5392 -4798.7380 -1726.3578 -696.4031 204.5948 42.2910 179.1498 137.3380 -17.2617 120.2746 -1223.0161 -1105.2499 -390.5622 182.9461 -17.5804 61.9433 0 -967.0605843 9.493E-9 3.899E-5 24.5339001,-14.2122164,-10.3216837,-0.9137513,-2.7896955,8.5980839 C01 [X(C13H13N3O4)] 1.3965929 0.4600621 0.0142386 @ 0.000049124 0.000005710 -0.000002799 0.000012083 -0.000022725 0.000057153 -0.000101112 -0.000039390 0.000030357 0.000024174 -0.000099875 -0.000086294 -0.000016834 0.000041877 0.000037745 0.000048513 0.000013336 -0.000131047 -0.000055482 0.000029195 0.000042590 0.000069387 0.000047988 0.000000859 -0.000004987 -0.000022829 -0.000015321 0.000012383 0.000029540 -0.000010650 0.000006737 -0.000081944 -0.000032407 -0.000012202 0.000006312 -0.000045010 0.000015410 -0.000001206 0.000067473 -0.000127196 0.000001250 0.000093569 0.000070704 -0.000009174 -0.000043425 -0.000041094 -0.000026556 -0.000040947 0.000022467 0.000034727 0.000031544 -0.000033006 -0.000028012 -0.000018210 0.000006931 0.000049663 0.000043081 -0.000043955 0.000014445 0.000013575 0.000027303 -0.000006177 0.000025474 -0.000002645 0.000003271 -0.000024843 0.000026156 0.000019096 -0.000007249 0.000025459 -0.000034775 -0.000032764 0.000027912 0.000002140 0.000000877 -0.000004465 0.000008362 0.000016397 0.000028797 0.000001469 -0.000010759 -0.000012996 0.000035235 0.000023963 0.000008409 -0.000019089 -0.000002573 0.000017655 0.000025196 0.000008324 -0.000020030 -0.000004907 -0.000005504 -0.000002976 0.000015989 0.000010855 -0.000020626 0.000011857 0.000005966 262.15679999999986 AuxInfo=1/0/N:20,18,19,16,17,9,12,15,10,8,13,11,14,7,5,6,2,3,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,11.3,13.3,14.1,15.2,16.2,18.1,19.1/rA:33OOO1O1N2N2N1CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s8;s2s9;s1s8;s10;s3s11s12;s1s4;s14;s15;s15;s16;s17;s18s19;s8;s9;s9;s10;s11;s12;s12;s2;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000128984 EM64L-G09RevD.01 6-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H13N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.15679999999986 0 1 AuxInfo=1/0/N:20,18,19,16,17,9,12,15,10,8,13,11,14,7,5,6,2,3,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,11.3,13.3,14.1,15.2,16.2,18.1,19.1/rA:33OOO1O1N2N2N1CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s8;s2s9;s1s8;s10;s3s11s12;s1s4;s14;s15;s15;s16;s17;s18s19;s8;s9;s9;s10;s11;s12;s12;s2;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13949.inp" -scrdir="/scratch/" chk=000128984-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 000128984 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 16 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 15.9949146 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 0 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 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| 0.000165 0.000053 0.091036 0.029924 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.865981e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1516.2205633510 226 532 226 72 72 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 33 33 33 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 0 262.15679999999986 AuxInfo=1/0/N:20,18,19,16,17,9,12,15,10,8,13,11,14,7,5,6,2,3,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,11.3,13.3,14.1,15.2,16.2,18.1,19.1/rA:33OOO1O1N2N2N1CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s8;s2s9;s1s8;s10;s3s11s12;s1s4;s14;s15;s15;s16;s17;s18s19;s8;s9;s9;s10;s11;s12;s12;s2;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.546725 0.000000 2.759233 3.697646 0.000000 2.333860 6.115479 3.346281 0.000000 2.946695 4.345582 4.867764 4.487546 0.000000 2.912016 5.177869 5.310677 4.601107 1.269208 0.000000 3.490760 6.191957 6.091026 5.095801 2.445193 1.185785 0.000000 2.426615 2.985262 3.588108 4.146597 1.501098 2.386008 3.506786 0.000000 3.792826 2.485150 4.162027 5.096631 2.438873 3.617641 4.791737 1.540359 0.000000 4.290942 1.478342 3.600806 5.456110 3.830045 4.895240 6.029996 2.544922 1.543166 0.000000 1.464399 3.564451 2.451623 2.723924 2.518381 3.112358 4.063374 1.546612 2.527562 2.979143 0.000000 3.855458 2.396525 2.450557 4.517198 4.374086 5.324111 6.403582 3.007986 2.562833 1.541436 2.585619 0.000000 2.482688 2.979265 1.249603 3.300229 3.888474 4.551096 5.489946 2.558997 2.958542 2.542365 1.549174 1.526720 0.000000 1.416199 5.755062 3.159553 1.253047 4.022669 3.889330 4.255647 3.695251 4.927697 5.357168 2.437678 4.614112 3.196200 0.000000 2.406009 6.807853 4.143641 2.443534 4.964139 4.473841 4.460805 4.797586 6.177678 6.623625 3.749356 5.932055 4.440374 1.485148 0.000000 3.710571 8.088515 5.102153 2.895498 6.181375 5.689628 5.586182 6.086148 7.396050 7.811939 4.919809 6.969248 5.509882 2.486959 1.419857 0.000000 2.775477 6.817989 4.628486 3.712252 5.058712 4.333585 4.094970 4.936610 6.429630 6.904190 4.236821 6.434193 4.942940 2.543098 1.419187 2.459114 0.000000 4.855177 9.191594 6.248397 4.303348 7.252215 6.586824 6.268494 7.231001 8.617083 9.044856 6.174631 8.246708 6.752257 3.788158 2.449424 1.408839 2.834102 0.000000 4.185577 8.099563 5.869312 4.888568 6.324914 5.460916 4.988280 6.296726 7.805854 8.276080 5.646965 7.801505 6.299686 3.824410 2.447047 2.829291 1.410219 2.452810 0.000000 5.045430 9.197864 6.577821 5.126865 7.314734 6.489853 6.011181 7.321725 8.797319 9.250446 6.479437 8.612853 7.090549 4.310023 2.825663 2.445940 2.449131 1.415805 1.415142 0.000000 2.622111 2.646701 3.609706 4.715372 2.157217 2.631526 3.568581 1.108402 2.183737 2.800276 2.166714 3.366385 2.822447 4.027516 4.897948 6.276918 4.746644 7.295807 6.033449 7.193400 0.000000 4.127389 3.440581 4.587865 4.966950 2.645788 3.903923 5.082535 2.173617 1.107271 2.184259 2.786273 2.852818 3.338875 5.039196 6.389875 7.484303 6.837692 8.772169 8.229135 9.101003 3.094023 0.000000 4.588542 2.753043 5.127946 6.080144 2.652562 3.768107 4.885996 2.169051 1.105467 2.189734 3.484202 3.519231 3.974454 5.811587 6.964124 8.233470 7.059237 9.393827 8.386725 9.462673 2.514152 1.776960 0.000000 5.344554 2.131870 4.511731 6.320465 4.614163 5.766208 6.927068 3.500672 2.178413 1.109502 3.972343 2.176209 3.489832 6.347876 7.664517 8.810344 7.997251 10.075833 9.375649 10.329362 3.817012 2.492715 2.527921 0.000000 2.110155 4.321966 3.079819 2.362004 2.724570 3.424970 4.376732 2.189366 2.807412 3.401312 1.110466 2.893280 2.165310 2.552799 3.998995 4.957695 4.758828 6.300252 6.145402 6.804649 3.090234 2.608406 3.804834 4.207871 0.000000 4.615264 2.565145 2.581334 5.213314 5.394710 6.289791 7.333363 3.965319 3.510469 2.182725 3.512709 1.101713 2.151362 5.304498 6.527877 7.518480 6.989429 8.747956 8.299521 9.095760 4.118439 3.876893 4.346556 2.559060 3.896325 0.000000 4.267138 3.361847 3.071411 4.422473 4.629260 5.661542 6.765323 3.482728 2.876891 2.170063 2.919104 1.108543 2.153956 4.801234 6.222717 7.123351 6.920100 8.471353 8.302175 8.993579 4.105234 2.724879 3.872929 2.444908 2.790638 1.792310 0.000000 5.221130 0.990920 4.659476 6.920564 4.533459 5.361607 6.352368 3.374174 2.718538 2.033720 4.269250 3.273468 3.901460 6.508013 7.520922 8.845897 7.424945 9.916529 8.676701 9.842881 2.957556 3.705250 2.572670 2.371343 5.000835 3.464169 4.133854 0.000000 4.051402 8.319686 5.178514 2.556638 6.442463 6.115702 6.143409 6.324759 7.495635 7.874292 5.025692 6.909108 5.545287 2.660580 2.169727 1.094935 3.441793 2.188141 3.923977 3.447509 6.672944 7.441870 8.405880 8.800978 4.848551 7.460085 6.901238 9.122495 0.000000 2.410015 5.999577 4.335477 4.017742 4.404651 3.681129 3.517845 4.219782 5.728265 6.216275 3.789326 5.938376 4.520436 2.765470 2.175899 3.445470 1.092987 3.927015 2.182207 3.444533 3.861878 6.265480 6.260674 7.320030 4.499309 6.503287 6.541016 6.529795 4.335669 0.000000 5.832693 10.172873 7.082700 4.967020 8.206989 7.564067 7.232935 8.209583 9.555144 9.966343 7.088271 9.089281 7.621607 4.659628 3.442244 2.173548 3.929237 1.095139 3.445205 2.181311 8.331111 9.641243 10.364138 10.971276 7.113887 9.567791 9.236898 10.924843 2.524834 5.022150 0.000000 4.826326 8.368055 6.483575 5.849657 6.710793 5.758748 5.172858 6.707927 8.227428 8.702599 6.260493 8.364603 6.901544 4.712553 3.439714 3.924418 2.173459 3.444719 1.095131 2.179786 6.291335 8.751937 8.699177 9.810218 6.870292 8.832394 8.961555 8.859719 5.019102 2.514542 4.349480 0.000000 6.113745 10.184504 7.594923 6.201745 8.306056 7.414968 6.835370 8.352403 9.843646 10.297206 7.556912 9.674490 8.149889 5.405730 3.921442 3.438080 3.440613 2.180532 2.179828 1.095780 8.173031 10.168988 10.476090 11.383409 7.896469 10.128385 10.076223 10.807617 4.355478 4.350002 2.511919 2.509668 0.000000 C13H13N3O4 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 0 262.15679999999986 AuxInfo=1/0/N:20,18,19,16,17,9,12,15,10,8,13,11,14,7,5,6,2,3,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,11.3,13.3,14.1,15.2,16.2,18.1,19.1/rA:33OOO1O1N2N2N1CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s8;s2s9;s1s8;s10;s3s11s12;s1s4;s14;s15;s15;s16;s17;s18s19;s8;s9;s9;s10;s11;s12;s12;s2;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6107405 0.2033440 0.1750366 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= 10731 NPrTT= 55737 LenC2= 9402 LenP2D= 30457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.04D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 221 221 221 221 221 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -966.675818148405 -965.902925511338 0.772892637066 -966.487570370777 -0.584644859439 -966.584796570631 -0.097226199854 -966.936498315200 -0.351701744568 -966.995795439859 -0.059297124660 -967.044660295543 -0.048864855684 -967.059309630341 -0.014649334797 -967.060350554126 -0.001040923785 -967.060476354648 -0.000125800522 -967.060498188138 -0.000021833490 -967.060500437924 -0.000002249786 -967.060611534060 -0.000111096136 -967.060609923833 0.000001610226 -967.060611798494 -0.000001874660 -967.060611819734 -0.000000021240 -967.060612072560 -0.000000252827 -967.060612087234 -0.000000014673 -967.060612088320 -0.000000001086 -967.060612088392 -0.000000000072 -967.060612088405 -0.000000000013 -967.060612088 21 9.625573988474e+02 -5.291798321277e+03 1.845959746990e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 402653184 MDV= 73478531 LenX= 73478531 LenY= 73427014 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= 25651 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858071. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 4.71D+02 7.33D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 7.51D+02 9.03D+00. 99 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 2.75D+00 3.06D-01. 99 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 3.00D-03 4.07D-03. 82 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 5.30D-07 6.21D-05. 11 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 3.59D-11 7.71D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 4.41D-15 5.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 492 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.800 -12.988 146.655 -13.261 20.620 131.783 443.218 -54.654 281.876 -56.817 75.481 281.462 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2437.400S Thu Jul 6 05:53:07 2017 -18.81550 -18.78396 -18.77511 -18.76517 -14.16321 -14.08104 -14.06245 -10.03494 -10.00782 -9.98674 -9.98424 -9.98087 -9.93113 -9.93037 -9.92602 -9.92050 -9.91825 -9.91753 -9.91645 -9.91623 -1.04921 -1.01805 -0.97228 -0.95236 -0.93926 -0.90894 -0.79099 -0.78361 -0.72114 -0.70754 -0.68677 -0.68237 -0.62182 -0.59342 -0.56975 -0.55523 -0.52894 -0.52401 -0.49820 -0.48694 -0.47875 -0.45906 -0.45305 -0.44357 -0.43743 -0.43048 -0.42001 -0.41102 -0.40081 -0.39655 -0.38923 -0.38790 -0.38320 -0.37960 -0.37569 -0.36604 -0.35574 -0.33975 -0.32817 -0.32651 -0.32087 -0.31571 -0.30534 -0.30320 -0.27138 -0.26816 -0.24653 -0.23870 -0.23731 -0.23640 -0.23200 -0.21360 -0.09112 -0.08936 -0.07800 -0.04828 -0.04531 0.00066 0.01624 0.03305 0.06048 0.08481 0.08644 0.09747 0.10137 0.10409 0.10997 0.11571 0.12391 0.12631 0.13091 0.13775 0.14575 0.15307 0.15581 0.16187 0.16398 0.17544 0.18034 0.19245 0.19613 0.20408 0.20775 0.21540 0.22532 0.24122 0.25126 0.25828 0.26761 0.27114 0.27689 0.28340 0.29166 0.30229 0.31131 0.31770 0.32388 0.32658 0.33929 0.34194 0.34631 0.35640 0.36242 0.36541 0.36860 0.37230 0.37698 0.38518 0.38863 0.39310 0.39969 0.40516 0.41447 0.42134 0.43150 0.43897 0.44166 0.45500 0.45630 0.46512 0.47476 0.48050 0.48924 0.50347 0.51085 0.51697 0.53684 0.56040 0.56504 0.58042 0.58690 0.60299 0.60986 0.61564 0.63310 0.63742 0.65475 0.66324 0.68366 0.68495 0.70766 0.71353 0.73222 0.76252 0.78008 0.78234 0.80860 0.82004 0.84293 0.86398 0.87410 0.88107 0.89484 0.91088 0.93250 0.93619 0.94529 0.96541 0.97250 0.97535 0.98714 1.02227 1.03464 1.04561 1.06697 1.07637 1.11687 1.12067 1.13325 1.13841 1.17506 1.19132 1.21377 1.25084 1.27868 1.28244 1.32127 1.33923 1.39591 1.43157 1.48456 1.49670 1.65178 1.67091 1.71940 1.83390 22.27575 22.39412 22.47527 22.51913 22.54540 22.54953 22.58392 22.60356 22.62398 22.64373 22.65913 22.67592 22.76587 31.15483 31.50376 31.53499 41.47727 41.51778 41.54374 41.56478 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 O 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 -0.310803 -0.444999 -0.159947 -0.247898 -0.070620 0.009742 -0.062825 -0.154966 -0.513614 -0.090325 -0.075231 -0.543036 0.187035 0.228007 0.221044 -0.336313 -0.322865 -0.222396 -0.219281 -0.220191 0.281707 0.227052 0.250406 0.224659 0.276041 0.275392 0.237660 0.346529 0.268465 0.261789 0.234141 0.232667 0.232975 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 O O O O N N N C C C C C C C C C C C C C -0.310803 -0.098469 -0.159947 -0.247898 -0.070620 0.009742 -0.062825 0.126742 -0.036157 0.134334 0.200810 -0.029985 0.187035 0.228007 0.221044 -0.067848 -0.061076 0.011745 0.013386 0.012784 0.00000 1.35385322e+00 5.65465734e-01 1.04489621e-01 2.37799980e+02 -1.29876146e+01 1.46654858e+02 -1.32606365e+01 2.06201530e+01 1.31782712e+02 -0.7525 -0.0003 0.0004 0.0007 4.2832 7.0192 17.5677 29.3553 39.7544 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3101 29.2704 39.7474 57.8217 64.5227 80.2578 99.6106 117.2816 156.7542 167.6785 174.4363 240.3345 293.3416 306.7017 316.4543 326.1489 357.4564 379.2404 401.5938 406.6276 424.1324 437.8730 442.7740 488.2131 503.5299 557.1653 589.6880 605.0388 613.7966 662.1782 676.7156 698.2927 719.0557 792.5567 795.1643 804.4847 831.4332 862.3188 885.4438 895.2326 917.3000 953.7486 970.4136 990.7309 994.7439 995.8566 1008.8793 1023.8183 1039.5119 1047.0466 1053.8108 1087.4617 1109.4197 1138.8270 1153.1650 1174.6680 1183.0502 1196.4356 1212.0008 1227.5263 1242.5768 1252.5371 1275.2510 1299.0448 1307.2206 1316.6161 1319.2478 1329.2794 1361.3155 1377.4223 1391.6573 1427.2343 1439.1249 1462.7785 1478.3643 1586.8064 1612.4405 1632.7284 1660.8129 2041.1146 2975.7608 2981.3031 2997.3651 3003.0426 3009.5053 3063.1614 3098.6693 3131.8473 3144.7126 3156.9140 3168.7902 3183.0693 3562.1925 5.1871 6.4008 6.9592 7.4093 6.3691 8.5073 6.4061 6.8805 5.9984 7.0148 6.8669 6.2362 5.0104 1.3556 5.0164 4.6595 3.6834 3.7417 2.8057 2.6963 4.3771 4.0516 4.1385 13.5885 4.5461 5.0278 5.9289 6.3895 6.4347 6.5287 5.1807 1.6047 4.8895 7.2132 2.1882 2.9660 3.6195 1.2471 1.8808 3.9698 3.3578 1.4264 3.3002 6.1372 1.3914 4.5164 1.3340 2.5620 2.1867 2.9195 2.1539 1.6447 2.4060 1.7095 1.6908 1.0569 1.1325 1.3575 1.3491 1.4172 3.1170 9.2788 1.5741 1.2694 1.3210 1.3303 1.5117 1.4504 1.4510 1.5522 10.0701 1.0816 2.2545 1.0879 2.2904 6.5619 6.0904 11.3385 10.9867 13.6474 1.0809 1.0807 1.0649 1.0794 1.0715 1.1017 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