Gaussian 09 GINC-KIMIK2023 CBGUSER 000044092 EM64L-G09RevD.01 11-May-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 342.2016999999998 0 1 AuxInfo=1/0/N:17,12,18,19,15,16,26,23,11,14,25,20,13,24,21,22,7,8,6,10,9,1,4,5,2,3/E:(3,4)(5,6)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,23.1,24.1,25.1,26.1/rA:43OO1O1O1O1NN2N2NNCCC3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s3;s4s5;s6;s6;s6;s1s11;s13;s13;s12;s15;s16;s7s18s19;s8;s9s21;s21;s10;s22s24;s23s24;s11;s11;s12;s12;s14;s14;s15;s16;s17;s17;s17;s18;s19;s1;s25;s23;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21522.inp" -scrdir="/scratch/" chk=000044092.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000044092 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 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R39 R40 R41 R42 R43 R44 1 1 2 3 4 5 6 6 6 7 7 8 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 21 21 22 23 23 24 24 25 26 14 40 9 9 10 10 11 12 13 8 20 21 22 24 14 27 28 17 29 30 15 16 31 32 18 33 19 34 35 36 37 20 38 20 39 22 23 25 26 42 25 26 41 43 1.4221 0.9724 1.2533 1.2534 1.2548 1.2548 1.4495 1.4494 1.4103 1.2535 1.3984 1.4054 1.4228 1.4199 1.5192 1.0994 1.0957 1.5193 1.0959 1.0982 1.3949 1.3949 1.0952 1.0942 1.3951 1.084 1.395 1.0841 1.0954 1.0935 1.0947 1.3949 1.087 1.395 1.0871 1.3929 1.3932 1.3949 1.395 1.0871 1.395 1.395 1.0875 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 14 11 11 12 8 7 2 2 3 4 4 5 6 6 6 14 14 27 6 6 6 17 17 29 6 6 15 1 1 1 11 11 31 13 13 18 13 13 19 12 12 12 35 35 36 15 15 20 16 16 20 7 7 18 8 8 22 9 9 21 21 21 26 10 10 25 22 22 24 23 23 24 1 6 6 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 40 12 13 13 20 21 3 22 22 5 24 24 14 27 28 27 28 28 17 29 30 29 30 30 15 16 16 11 31 32 31 32 32 18 33 33 19 34 34 35 36 37 36 37 37 20 38 38 20 39 39 18 19 19 22 23 23 21 25 25 26 42 42 25 26 26 24 41 41 24 43 43 107.5418 119.1493 120.4231 120.4244 110.0119 109.9942 122.2546 118.8754 118.87 122.0291 118.9857 118.9852 109.9999 109.2812 114.2808 107.8867 112.4872 102.4404 111.1884 112.6473 109.4117 111.6924 107.5122 103.999 119.9969 119.9979 120.0051 109.4485 108.5316 107.6636 111.6662 111.741 107.6527 119.9978 123.7497 116.2441 119.9906 123.6878 116.3216 110.7771 112.7043 110.0879 107.4226 107.8565 107.8122 120.0054 119.5083 120.486 120.0129 119.5072 120.4799 120.0065 120.0052 119.9882 120.9826 118.7417 120.2757 121.1284 119.003 119.8685 119.8639 122.7437 117.3757 120.0232 119.9662 120.0105 119.9944 120.2231 119.7824 119.987 118.0099 122.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 40 40 40 12 12 12 13 13 13 11 11 11 13 13 13 11 11 12 12 20 8 8 7 7 2 2 3 3 4 4 5 5 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 6 6 16 16 6 6 15 15 13 13 33 33 13 13 34 34 15 15 38 38 16 16 39 39 8 8 23 23 8 8 22 22 9 9 21 21 21 21 42 42 10 10 26 26 10 10 25 25 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 8 20 20 21 21 22 22 22 22 24 24 24 24 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 11 31 32 14 27 28 14 27 28 17 29 30 17 29 30 15 16 15 16 21 18 19 22 23 21 25 21 25 25 26 25 26 1 31 32 1 31 32 1 31 32 35 36 37 35 36 37 35 36 37 18 33 18 33 19 34 19 34 20 38 20 38 20 39 20 39 7 19 7 19 7 18 7 18 9 25 9 25 26 42 26 42 24 41 24 41 24 43 24 43 22 41 22 41 23 43 23 43 60.291 -61.8035 -178.0606 90.7701 -27.4979 -141.5888 -88.5926 153.1394 39.0485 99.2242 -134.5281 -19.3813 -81.4131 44.8346 159.9814 -0.6493 179.3742 179.9962 0.0197 179.9886 89.9986 -90.0288 150.0048 -29.9979 179.9752 0.0097 -0.0512 179.9833 -179.918 -0.0052 0.0679 179.9807 178.4663 -61.3376 59.3067 -62.4092 57.7869 178.4313 49.8372 170.0333 -69.3223 -58.4943 61.8959 -177.7008 174.7323 -64.8775 55.5258 61.2471 -178.3626 -57.9593 -179.9983 1.0991 -0.0218 -178.9243 179.9848 -0.099 0.0083 179.9244 0.0069 -179.7865 178.9895 -0.8039 0.0202 -179.9689 -179.902 0.1089 179.9941 0.0215 -0.2146 179.8129 179.9924 -0.0351 -0.0186 179.9539 0.0067 179.9719 -179.9905 -0.0253 -179.9941 -1.5198 0.0032 178.4775 179.9829 -0.0306 0.0169 -179.9966 0.0272 179.6962 -178.5276 1.1413 179.9263 -0.0603 0.0135 -179.9731 -179.9484 0.3963 -0.0356 -179.6909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 258 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 43 43 43 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= 18145 NPrTT= 94125 LenC2= 13547 LenP2D= 42018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.24D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00274 0.00496 0.00513 0.00858 0.01042 0.01164 0.01267 0.01423 0.01452 0.01666 0.01934 0.01952 0.02010 0.02043 0.02099 0.02117 0.02151 0.02151 0.02154 0.02156 0.02156 0.02160 0.02163 0.02166 0.02198 0.02227 0.02294 0.02321 0.02507 0.04225 0.04303 0.05004 0.05444 0.05556 0.05595 0.05640 0.05699 0.05912 0.08748 0.09561 0.09710 0.09806 0.11587 0.12993 0.13088 0.13866 0.15080 0.15771 0.15874 0.15978 0.15994 0.16000 0.16004 0.16016 0.16041 0.16090 0.16167 0.18969 0.21023 0.21797 0.22003 0.22105 0.22403 0.22677 0.22918 0.24044 0.24181 0.24477 0.24697 0.24943 0.24996 0.25001 0.25040 0.25261 0.25568 0.25860 0.29563 0.30371 0.30614 0.31495 0.32401 0.33759 0.33910 0.34087 0.34202 0.34229 0.34299 0.34326 0.34401 0.34706 0.35098 0.35147 0.35173 0.35198 0.35266 0.35496 0.35721 0.37885 0.38375 0.39694 0.41598 0.42263 0.42363 0.42416 0.42891 0.43145 0.44019 0.45033 0.46072 0.46224 0.46493 0.46629 0.46760 0.46892 0.48157 0.49299 0.51333 0.52764 0.73036 0.76901 0.81317 0.81649 0.82741 RFO step: Lambda=-1.25021482D-07. 1 2 0.00068675 0.00000031 0.00000015 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 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.77008 1.87088 2.44759 2.43892 2.44585 2.44260 2.78970 2.80346 2.62889 2.49045 2.65561 2.65483 2.79304 2.78923 2.93302 2.09168 2.08619 2.92007 2.08704 2.08875 2.71916 2.72637 2.09834 2.08173 2.63936 2.06504 2.63227 2.06560 2.08787 2.08544 2.08845 2.69434 2.06919 2.70451 2.06814 2.70901 2.70265 2.65395 2.64190 2.06729 2.65964 2.68022 2.06488 2.06583 1.91968 2.03225 2.12124 2.12942 2.00850 2.02185 2.16824 2.05143 2.06348 2.16661 2.05454 2.06203 1.96993 1.88865 1.93457 1.91055 1.89839 1.85836 1.97768 1.91093 1.87464 1.93135 1.91201 1.85218 2.11828 2.11190 2.05297 1.93674 1.95306 1.83081 1.92660 1.92492 1.88896 2.10664 2.10607 2.07036 2.11721 2.09768 2.06829 1.93681 1.94290 1.92392 1.88267 1.88617 1.88954 2.11562 2.10652 2.06104 2.10423 2.11148 2.06745 2.02676 2.18676 2.06962 2.08850 2.13830 2.04868 2.10788 2.04514 2.13005 2.11915 2.04768 2.11631 2.07669 2.08213 2.12436 2.06500 2.10721 2.11088 2.07835 2.12800 2.07683 1.28159 -0.87892 -2.92303 1.66245 -0.45464 -2.48633 -1.50392 2.66217 0.63048 1.63628 -2.48172 -0.47785 -1.48040 0.68478 2.68865 0.07848 -3.07188 -3.08928 0.04355 3.00663 -3.13103 0.02089 2.75319 -0.52495 2.68722 -0.47072 -0.46315 2.66210 3.12964 -0.01506 -0.01174 3.12675 3.04897 -1.05865 1.02790 -1.12958 1.04598 3.13253 0.89440 3.06996 -1.12667 -1.03415 1.06294 -3.12311 3.09503 -1.09107 1.00606 1.05880 -3.12730 -1.03017 3.13609 0.01148 0.00298 -3.12163 -3.13734 0.00744 -0.00420 3.14059 0.00665 -3.13165 3.13159 -0.00670 -0.00417 3.12797 3.13429 -0.01676 3.13631 -0.01487 -0.00850 3.12350 -3.13857 0.01358 0.01225 -3.11879 -0.18475 2.97400 3.08647 -0.03796 -2.99992 0.13239 0.00806 3.14037 -3.08556 0.04117 0.03946 -3.11700 0.01870 -3.12849 -3.11324 0.02275 3.12732 0.00062 -0.01109 -3.13779 3.12726 -0.00891 -0.01753 3.12950 -0.00002 0.00001 0.00004 0.00009 0.00005 0.00008 -0.00002 -0.00003 -0.00002 -0.00012 0.00006 0.00005 -0.00003 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00007 -0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00004 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00004 0.00000 -0.00004 0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 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 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00019 -0.00009 -0.00005 0.00002 0.00006 -0.00001 -0.00001 0.00007 0.00007 -0.00006 -0.00003 -0.00010 -0.00007 0.00012 0.00008 0.00011 0.00008 0.00026 0.00034 0.00038 0.00046 -0.00020 -0.00009 -0.00035 -0.00024 -0.00019 -0.00001 -0.00026 -0.00008 0.00004 0.00012 -0.00006 0.00002 0.00001 -0.00016 -0.00006 -0.00024 0.00009 0.00002 0.00017 0.00009 -0.00003 0.00004 0.00004 0.00019 0.00008 0.00013 -0.00006 -0.00009 0.00001 -0.00037 0.00013 -0.00002 -0.00010 -0.00012 -0.00001 0.00000 0.00003 0.00000 0.00004 -0.00001 0.00001 -0.00008 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00013 -0.00001 -0.00001 -0.00002 0.00008 -0.00006 -0.00008 -0.00001 0.00001 -0.00001 -0.00003 0.00002 -0.00002 -0.00008 0.00020 -0.00001 -0.00019 0.00003 0.00031 -0.00005 0.00006 -0.00001 -0.00006 0.00002 0.00003 0.00000 -0.00001 0.00006 -0.00008 0.00013 -0.00011 0.00008 0.00002 0.00001 0.00000 -0.00008 -0.00003 0.00006 -0.00008 0.00002 0.00009 -0.00004 -0.00004 -0.00005 0.00005 -0.00001 0.00004 0.00005 -0.00009 -0.00004 0.00003 0.00001 0.00002 0.00002 -0.00005 -0.00001 0.00002 -0.00001 -0.00008 0.00000 0.00008 -0.00002 -0.00005 0.00007 0.00012 -0.00020 0.00008 0.00003 0.00001 -0.00006 0.00001 0.00002 -0.00003 0.00009 -0.00007 -0.00002 0.00001 0.00004 -0.00005 0.00009 0.00000 -0.00009 -0.00003 -0.00008 0.00011 -0.00152 -0.00149 -0.00144 -0.00001 0.00010 0.00020 0.00032 0.00043 0.00054 0.00033 0.00040 0.00037 -0.00002 0.00005 0.00003 -0.00071 -0.00103 -0.00035 -0.00067 -0.00038 0.00024 0.00028 0.00024 0.00007 0.00039 0.00040 0.00033 0.00034 -0.00013 -0.00008 -0.00030 -0.00025 0.00006 0.00004 0.00004 -0.00001 -0.00003 -0.00004 -0.00010 -0.00013 -0.00013 -0.00021 -0.00019 -0.00021 -0.00029 -0.00027 -0.00029 -0.00020 -0.00018 -0.00020 -0.00028 -0.00051 0.00003 -0.00019 0.00024 0.00002 -0.00007 -0.00029 0.00002 0.00005 0.00024 0.00026 0.00006 0.00008 0.00028 0.00029 0.00001 -0.00003 -0.00002 -0.00006 -0.00005 -0.00001 -0.00007 -0.00003 0.00033 0.00032 0.00048 0.00048 -0.00023 -0.00018 -0.00039 -0.00034 -0.00024 -0.00011 -0.00023 -0.00011 0.00007 0.00019 0.00001 0.00014 -0.00007 -0.00019 -0.00012 -0.00024 0.00015 0.00003 0.00020 0.00008 2.77005 1.87092 2.44763 2.43911 2.44593 2.44272 2.78964 2.80337 2.62890 2.49008 2.65574 2.65482 2.79294 2.78911 2.93301 2.09167 2.08622 2.92006 2.08709 2.08873 2.71917 2.72629 2.09835 2.08171 2.63934 2.06503 2.63228 2.06560 2.08785 2.08543 2.08844 2.69422 2.06918 2.70450 2.06812 2.70909 2.70260 2.65387 2.64190 2.06731 2.65963 2.68019 2.06490 2.06581 1.91960 2.03245 2.12123 2.12923 2.00853 2.02216 2.16820 2.05148 2.06347 2.16655 2.05456 2.06207 1.96993 1.88864 1.93462 1.91047 1.89852 1.85826 1.97776 1.91094 1.87466 1.93135 1.91193 1.85214 2.11835 2.11182 2.05299 1.93682 1.95302 1.83077 1.92655 1.92497 1.88895 2.10668 2.10612 2.07027 2.11716 2.09771 2.06830 1.93682 1.94292 1.92388 1.88266 1.88619 1.88953 2.11554 2.10652 2.06112 2.10421 2.11142 2.06752 2.02688 2.18656 2.06970 2.08853 2.13832 2.04862 2.10789 2.04515 2.13002 2.11924 2.04762 2.11629 2.07670 2.08217 2.12431 2.06509 2.10721 2.11079 2.07832 2.12791 2.07694 1.28008 -0.88041 -2.92447 1.66244 -0.45455 -2.48613 -1.50360 2.66260 0.63102 1.63661 -2.48132 -0.47748 -1.48042 0.68484 2.68868 0.07777 -3.07291 -3.08963 0.04288 3.00624 -3.13078 0.02117 2.75343 -0.52488 2.68761 -0.47033 -0.46282 2.66243 3.12951 -0.01514 -0.01204 3.12650 3.04904 -1.05861 1.02794 -1.12959 1.04595 3.13250 0.89430 3.06983 -1.12680 -1.03436 1.06275 -3.12333 3.09474 -1.09134 1.00577 1.05860 -3.12747 -1.03037 3.13580 0.01098 0.00301 -3.12182 -3.13710 0.00747 -0.00427 3.14030 0.00667 -3.13160 3.13183 -0.00644 -0.00411 3.12805 3.13456 -0.01647 3.13632 -0.01490 -0.00851 3.12345 -3.13862 0.01357 0.01218 -3.11882 -0.18443 2.97432 3.08696 -0.03748 -3.00015 0.13221 0.00767 3.14003 -3.08580 0.04105 0.03923 -3.11710 0.01877 -3.12829 -3.11323 0.02289 3.12726 0.00043 -0.01121 -3.13803 3.12740 -0.00888 -0.01733 3.12957 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000019 0.002487 0.000687 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.726989e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 4 5 6 6 6 7 7 8 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 21 21 22 23 23 24 24 25 26 14 40 9 9 10 10 11 12 13 8 20 21 22 24 14 27 28 17 29 30 15 16 31 32 18 33 19 34 35 36 37 20 38 20 39 22 23 25 26 42 25 26 41 43 1.4659 0.99 1.2952 1.2906 1.2943 1.2926 1.4762 1.4835 1.3911 1.3179 1.4053 1.4049 1.478 1.476 1.5521 1.1069 1.104 1.5452 1.1044 1.1053 1.4389 1.4427 1.1104 1.1016 1.3967 1.0928 1.3929 1.0931 1.1049 1.1036 1.1052 1.4258 1.095 1.4312 1.0944 1.4335 1.4302 1.4044 1.398 1.094 1.4074 1.4183 1.0927 1.0932 -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 = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 14 11 11 12 8 7 2 2 3 4 4 5 6 6 6 14 14 27 6 6 6 17 17 29 6 6 15 1 1 1 11 11 31 13 13 18 13 13 19 12 12 12 35 35 36 15 15 20 16 16 20 7 7 18 8 8 22 9 9 21 21 21 26 10 10 25 22 22 24 23 23 24 1 6 6 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 40 12 13 13 20 21 3 22 22 5 24 24 14 27 28 27 28 28 17 29 30 29 30 30 15 16 16 11 31 32 31 32 32 18 33 33 19 34 34 35 36 37 36 37 37 20 38 38 20 39 39 18 19 19 22 23 23 21 25 25 26 42 42 25 26 26 24 41 41 24 43 43 109.9896 116.4394 121.5381 122.0067 115.0785 115.8435 124.2312 117.5381 118.2287 124.1378 117.7164 118.1458 112.8686 108.2119 110.8426 109.4665 108.7698 106.4764 113.3125 109.4881 107.4092 110.6585 109.5501 106.122 121.3688 121.0029 117.6265 110.9669 111.9019 104.8977 110.3861 110.29 108.2294 120.7013 120.6687 118.6229 121.307 120.1884 118.5043 110.9708 111.3199 110.2327 107.8689 108.0698 108.2626 121.2161 120.6949 118.0887 120.5632 120.9786 118.456 116.125 125.2921 118.5804 119.6622 122.5158 117.3809 120.7726 117.1778 122.0427 121.4184 117.3236 121.2558 118.9856 119.2975 121.7167 118.3157 120.7343 120.9444 119.0806 121.9252 118.9935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 40 40 40 12 12 12 13 13 13 11 11 11 13 13 13 11 11 12 12 20 8 8 7 7 2 2 3 3 4 4 5 5 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 6 6 16 16 6 6 15 15 13 13 33 33 13 13 34 34 15 15 38 38 16 16 39 39 8 8 23 23 8 8 22 22 9 9 21 21 21 21 42 42 10 10 26 26 10 10 25 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 8 20 20 21 21 22 22 22 22 24 24 24 24 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 11 31 32 14 27 28 14 27 28 17 29 30 17 29 30 15 16 15 16 21 18 19 22 23 21 25 21 25 25 26 25 26 1 31 32 1 31 32 1 31 32 35 36 37 35 36 37 35 36 37 18 33 18 33 19 34 19 34 20 38 20 38 20 39 20 39 7 19 7 19 7 18 7 18 9 25 9 25 26 42 26 42 24 41 24 41 24 43 24 43 22 41 22 41 23 43 23 73.43 -50.3583 -167.4774 95.2514 -26.0491 -142.456 -86.1685 152.5311 36.1241 93.7521 -142.1919 -27.3785 -84.8208 39.2352 154.0485 4.4967 -176.0057 -177.0026 2.495 172.2671 -179.3946 1.1967 157.7464 -30.0774 153.9663 -26.9705 -26.5363 152.5269 179.315 -0.8627 -0.6727 179.1496 174.6933 -60.6563 58.8945 -64.7203 59.9301 179.4809 51.2454 175.8957 -64.5534 -59.2524 60.9021 -178.9413 177.332 -62.5135 57.6431 60.6647 -179.1808 -59.0242 179.6846 0.658 0.1706 -178.856 -179.7564 0.4264 -0.2405 179.9423 0.3809 -179.4302 179.4271 -0.3839 -0.2387 179.2195 179.5815 -0.9603 179.6974 -0.8522 -0.4868 178.9636 -179.8267 0.7779 0.7017 -178.6937 -10.5857 170.3975 176.8418 -2.175 -171.8829 7.5852 0.4618 179.9299 -176.7897 2.3588 2.2607 -178.5908 1.0716 -179.2491 -178.3756 1.3038 179.1823 0.0357 -0.6355 -179.7821 179.1785 -0.5103 -1.0042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 342.2016999999998 AuxInfo=1/0/N:17,12,18,19,15,16,26,23,11,14,25,20,13,24,21,22,7,8,6,10,9,1,4,5,2,3/E:(3,4)(5,6)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,23.1,24.1,25.1,26.1/rA:43OO1O1O1O1NN2N2NNCCC3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s3;s4s5;s6;s6;s6;s1s11;s13;s13;s12;s15;s16;s7s18s19;s8;s9s21;s21;s10;s22s24;s23s24;s11;s11;s12;s12;s14;s14;s15;s16;s17;s17;s17;s18;s19;s1;s25;s23;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.279590 0.000000 8.285500 2.195153 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13229 0.85954 0.94520 0.89143 1.03517 1.19436 1.23594 0.22670 0.44115 0.44674 1.13268 0.85887 0.98656 0.92208 1.18846 1.07761 1.05246 0.32838 0.27922 0.35915 1.13272 0.85878 0.99274 0.92535 0.90433 1.35484 1.04723 0.16008 0.41296 0.35472 1.13268 0.85887 0.98678 0.91997 1.31268 0.97328 1.03211 0.40578 0.21829 0.34986 1.13268 0.85887 0.98706 0.92196 1.21098 1.05780 1.04824 0.35000 0.26267 0.35749 1.15903 0.83121 0.80397 0.71356 0.94610 1.10950 1.06151 0.04535 0.28698 0.18971 1.15988 0.83001 0.90614 0.85381 1.01674 0.89855 0.96109 0.06983 0.18632 0.21879 1.15999 0.82979 0.91554 0.84537 0.97190 0.93876 0.94271 0.08029 0.12190 0.18655 1.15951 0.83051 0.89620 0.58890 0.97404 1.01132 0.99192 0.06347 0.17024 0.29839 1.15951 0.83051 0.89677 0.58352 1.02423 0.96533 0.98642 0.17145 0.06564 0.29422 1.17427 0.81417 0.73691 0.63704 0.90371 0.85712 0.90617 0.20351 0.06630 0.19746 1.17425 0.81427 0.73466 0.62203 0.91395 0.87446 0.87566 0.18422 0.08196 0.14818 1.17436 0.81405 0.76998 0.26290 0.83679 0.87426 0.89024 -0.10719 0.01167 -0.04039 1.17435 0.81422 0.74904 0.57645 0.92558 0.82572 0.86525 0.23277 0.07049 0.09781 1.17425 0.81408 0.74720 0.51566 0.92371 0.87058 0.87158 0.07228 0.20558 0.16622 1.17425 0.81409 0.74674 0.51129 0.92435 0.86526 0.87805 0.04800 0.19853 0.19607 1.17421 0.81433 0.72745 0.66870 0.93125 0.87730 0.92144 0.23722 0.12067 0.20472 1.17434 0.81400 0.75067 0.55806 0.92747 0.84047 0.86739 0.13534 0.17690 0.19215 1.17433 0.81401 0.74953 0.55137 0.92986 0.85415 0.85273 0.14777 0.20516 0.16565 1.17421 0.81387 0.76411 0.32124 0.84271 0.89486 0.90860 -0.04412 0.00758 -0.04483 1.17431 0.81376 0.77753 0.33113 0.88249 0.94522 0.79125 0.01239 0.05847 0.18662 1.17423 0.81385 0.76520 0.32527 0.94534 0.83388 0.85701 -0.18194 -0.05125 0.20002 1.17433 0.81399 0.75752 0.54138 0.93978 0.94340 0.75403 0.00770 0.08210 0.19610 1.17427 0.81394 0.77073 0.30238 0.81138 0.95828 0.85906 -0.07095 -0.28025 0.19361 1.17433 0.81395 0.75624 0.59375 0.93944 0.95826 0.73846 0.19763 0.17428 0.18108 1.17438 0.81397 0.75894 0.57186 0.93438 0.95336 0.73403 0.12285 0.14359 0.19920 0.52030 0.25834 0.51683 0.22725 0.51988 0.25024 0.52002 0.25583 0.52215 0.28113 0.51949 0.22832 0.51983 0.22818 0.52095 0.23236 0.51369 0.26483 0.51511 0.23729 0.51405 0.26935 0.51695 0.24260 0.51843 0.24788 0.50103 0.16510 0.49897 0.15634 0.50889 0.20574 0.50872 0.19040 8.1588 5.2294 0.4889 9.7032 -151.0621 -166.8023 -147.8395 5.4932 3.5824 7.2824 4.1726 -11.5677 7.3951 5.4932 3.5824 7.2824 653.0279 73.4075 0.9226 -45.5939 32.7889 44.6878 -26.6171 -1.6234 7.0463 -12.7563 -18879.8203 -2470.2252 -528.3286 367.7906 -171.2001 71.2463 -12.9021 -8.6065 -17.8008 -3898.8081 -3058.7821 -467.8326 44.4802 110.3700 20.0046 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 0 0 0 0 0 342.2016999999998 AuxInfo=1/0/N:17,12,18,19,15,16,26,23,11,14,25,20,13,24,21,22,7,8,6,10,9,1,4,5,2,3/E:(3,4)(5,6)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,23.1,24.1,25.1,26.1/rA:43OO1O1O1O1NN2N2NNCCC3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s3;s4s5;s6;s6;s6;s1s11;s13;s13;s12;s15;s16;s7s18s19;s8;s9s21;s21;s10;s22s24;s23s24;s11;s11;s12;s12;s14;s14;s15;s16;s17;s17;s17;s18;s19;s1;s25;s23;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.710480 0.000000 10.602870 2.285594 0.000000 14.742182 6.335627 7.103394 0.000000 15.333964 4.896735 6.228165 2.285515 0.000000 3.802067 9.649902 7.760884 12.526410 12.791314 0.000000 8.047904 5.366054 3.731060 6.974501 7.307838 5.663314 0.000000 9.123615 4.087999 2.678935 6.414699 6.410967 6.398982 1.317890 0.000000 11.567676 1.295207 1.290619 6.083322 5.054203 8.655087 4.129465 2.894547 0.000000 14.415655 5.095404 6.030406 1.294288 1.292566 12.008402 6.453066 5.704670 4.943267 0.000000 2.487159 10.932668 8.987576 13.346484 13.797437 1.476245 6.539534 7.450916 9.875491 12.933204 0.000000 4.690774 9.894256 8.117271 13.363775 13.433602 1.483530 6.588739 7.101131 9.035671 12.749559 2.516029 0.000000 4.585050 8.436830 6.540885 11.151607 11.423624 1.391146 4.272416 5.032059 7.389978 10.630542 2.502598 2.514728 0.000000 1.465863 11.431698 9.331311 13.900625 14.325744 2.523713 7.033104 8.006455 10.329122 13.475043 1.552088 3.415379 3.332270 0.000000 4.442681 8.545555 6.602895 10.497142 10.996670 2.467745 3.700953 4.755110 7.383286 10.098965 2.914123 3.839687 1.438918 3.468014 0.000000 5.967130 7.206748 5.421733 10.482174 10.524176 2.466649 3.770442 4.181327 6.252375 9.838926 3.829357 2.921152 1.442732 4.635770 2.465206 0.000000 5.731205 10.147596 8.622194 13.528581 13.615479 2.530418 7.084687 7.479056 9.388923 12.936994 3.403228 1.545232 3.335500 4.637972 4.635555 3.471868 0.000000 5.689107 7.536108 5.648856 9.136555 9.672946 3.738766 2.402544 3.582778 6.321718 8.752103 4.310408 4.978587 2.464427 4.772008 1.396688 2.822080 5.668350 0.000000 6.941501 5.988470 4.222585 9.125003 9.140064 3.740136 2.519321 2.790961 4.967584 8.457760 4.973814 4.313783 2.471894 5.675652 2.835042 1.392937 4.768041 2.456306 0.000000 6.847782 6.164288 4.348031 8.333192 8.622147 4.261482 1.405287 2.298185 4.985238 7.801203 5.192371 5.198354 2.870351 5.757717 2.459213 2.452728 5.749446 1.425785 1.431165 0.000000 10.347277 3.643607 2.875281 5.040946 5.051050 7.766097 2.307528 1.404878 2.531337 4.309060 8.762521 8.498158 6.388601 9.293710 5.983916 5.578866 8.830226 4.706348 4.189883 3.576086 0.000000 11.520150 2.373230 2.377968 4.786783 4.172627 8.785397 3.594875 2.453996 1.478013 3.763697 9.886284 9.361300 7.440371 10.391097 7.193953 6.461131 9.671013 5.976573 5.082150 4.742971 1.433546 0.000000 10.668385 4.798777 4.272460 4.170809 4.803858 8.374808 2.817419 2.485790 3.815003 3.774599 9.207300 9.260952 6.993821 9.761063 6.355102 6.397191 9.546203 5.004128 5.064633 4.167450 1.430181 2.446690 0.000000 13.005126 4.173522 4.747529 2.372922 2.376805 10.549964 5.002444 4.229889 3.750130 1.475998 11.494010 11.289114 9.171223 12.032981 8.668969 8.374689 11.514957 7.333260 6.990697 6.341797 2.833076 2.414191 2.427670 0.000000 12.796778 2.776952 3.581533 3.642394 2.769288 10.127884 4.780574 3.746023 2.460302 2.484497 11.194973 10.726820 8.772009 11.711665 8.452370 7.820663 10.981284 7.182940 6.437435 6.020153 2.482686 1.404410 2.837902 1.407421 0.000000 12.017494 5.022566 5.040658 2.773563 3.657195 9.765851 4.208619 3.757299 4.295993 2.497794 10.588674 10.636067 8.387367 11.140737 7.735315 7.763710 10.873173 6.377877 6.418682 5.564530 2.466672 2.819397 1.398034 1.418309 2.468050 0.000000 2.779044 11.726251 9.849179 14.242069 14.682734 2.103763 7.490932 8.342058 10.721130 13.827861 1.106868 2.554279 3.350394 2.186131 3.934834 4.529537 3.123753 5.319336 5.771658 6.125669 9.667116 10.768128 10.121668 12.392356 12.078181 11.496527 0.000000 2.662470 10.990681 9.095397 12.873675 13.494622 2.134889 6.269038 7.282231 9.890092 12.557657 1.103964 3.376547 2.690151 2.174943 2.634215 4.084638 3.997439 3.955858 5.036888 5.006626 8.517079 9.736080 8.797679 11.152216 10.984621 10.149086 1.771166 0.000000 5.378505 9.183976 7.401095 13.082897 12.980616 2.124569 6.349345 6.715497 8.378971 12.379859 3.361892 1.104416 2.697682 3.986954 4.086053 2.646400 2.193542 5.034108 3.962386 5.014228 8.117161 8.852010 9.019212 10.915989 10.237824 10.380395 3.574547 4.221793 0.000000 4.283448 10.867272 9.028603 14.378629 14.457169 2.098525 7.527010 8.094351 10.003399 13.770167 2.547973 1.105317 3.354390 3.130151 4.531444 3.938992 2.180034 5.771911 5.321545 6.129959 9.494639 10.360526 10.249747 12.303602 11.737289 11.634978 2.304004 3.577190 1.766186 0.000000 2.143839 11.611340 9.496688 14.532541 14.807479 2.803395 7.586758 8.450351 10.565544 14.026329 2.200602 3.235266 3.766635 1.110394 4.198835 4.872198 4.584940 5.472126 6.003316 6.284473 9.778362 10.776456 10.375443 12.566645 12.133873 11.765096 2.531735 3.099865 3.656936 2.685048 0.000000 2.047585 10.792836 8.635611 13.134157 13.563185 2.784716 6.315622 7.335469 9.646162 12.711533 2.192789 3.882425 3.131768 1.101606 2.954505 4.394675 5.192996 4.096706 5.229652 5.130719 8.574428 9.673708 9.025926 11.279997 10.975880 10.390886 3.101104 2.544214 4.243846 3.814276 1.792153 0.000000 3.625978 9.563253 7.592451 11.157798 11.801175 2.731762 4.548921 5.699644 8.373391 10.847996 2.579637 4.211161 2.206517 2.935734 1.092770 3.467521 5.055809 2.146433 3.927504 3.437581 6.851720 8.113157 7.081178 9.449025 9.329301 8.428727 3.619442 2.059645 4.640240 4.694297 3.863361 2.420578 0.000000 6.430403 7.353035 5.701903 11.138313 11.015224 2.720232 4.655588 4.840298 6.542627 10.420634 4.191525 2.571657 2.205050 5.043454 3.464178 1.093066 2.940662 3.915028 2.142028 3.433732 6.220947 6.937848 7.153675 8.971016 8.299131 8.480535 4.685410 4.637153 2.060853 3.610295 5.077782 4.970748 4.388177 0.000000 5.447309 10.992807 9.469813 13.975817 14.217320 2.805856 7.586818 8.095829 10.193197 13.469699 3.221904 2.197833 3.751453 4.585910 4.853025 4.182963 1.104854 5.975682 5.447432 6.251576 9.418441 10.355005 10.003207 12.063515 11.635401 11.324127 2.681791 3.662498 3.113269 2.536704 4.666474 5.278533 5.076935 3.852648 0.000000 6.357705 9.310134 7.916283 12.610053 12.685763 2.823070 6.397664 6.692556 8.583292 12.016845 3.901478 2.201270 3.165125 5.221130 4.428099 2.975990 1.103568 5.250007 4.106097 5.140772 8.002397 8.820996 8.710879 10.617307 10.095121 10.002869 3.835210 4.291156 2.569333 3.106219 5.304061 5.607171 5.019959 2.438006 1.785164 0.000000 6.496232 10.532866 9.097474 14.279619 14.234378 3.475549 7.930728 8.205002 9.874570 13.627461 4.318347 2.188677 4.299627 5.407504 5.658053 4.247506 1.105162 6.656990 5.513075 6.622981 9.551870 10.282550 10.355636 12.214605 11.593221 11.662229 3.913724 5.012132 2.522896 2.515163 5.164786 6.014995 6.102176 3.498194 1.788732 1.789871 0.000000 5.975068 7.906770 6.069033 8.778828 9.520193 4.634128 2.577169 3.887303 6.648797 8.519032 4.961124 5.960467 3.461898 5.271188 2.170494 3.916717 6.661516 1.094970 3.440376 2.168400 4.762418 6.108068 4.786246 7.163211 7.193378 6.085919 5.990052 4.446528 6.068809 6.686072 6.071425 4.501573 2.479190 5.009514 6.877066 6.263324 7.678978 0.000000 7.971879 5.063216 3.466469 8.763024 8.546270 4.633205 2.770732 2.497335 4.156286 7.982724 5.953481 4.959572 3.469140 6.662619 3.929149 2.169638 5.270681 3.441504 1.094411 2.176829 3.823242 4.461641 4.902551 6.536542 5.821790 6.166522 6.685258 6.074209 4.448435 5.987093 6.896085 6.233606 5.021376 2.478040 6.052215 4.510147 5.863692 4.332412 0.000000 0.990027 13.417986 11.339523 15.581957 16.155354 4.150563 8.851159 9.886667 12.308590 15.245394 2.786601 4.794262 5.142132 2.030055 5.186492 6.490359 5.708088 6.494992 7.573232 7.600775 11.142763 12.301644 11.489368 13.826577 13.594312 12.847600 2.675729 3.081218 5.567114 4.212571 2.371862 2.879319 4.426068 6.827779 5.314526 6.456677 6.371601 6.844806 8.576082 0.000000 13.688469 2.476125 3.882794 3.991743 2.450562 10.928163 5.737691 4.623423 2.664924 2.707773 12.054344 11.432997 9.596598 12.556851 9.367352 8.561704 11.674018 8.133682 7.201286 6.916858 3.472396 2.175971 3.930571 2.180908 1.092686 3.459195 12.921772 11.902660 10.872971 12.439323 12.917720 11.826721 10.275789 8.946604 12.382561 10.783039 12.215502 8.196483 6.482571 14.474983 0.000000 9.921367 5.749673 4.944229 4.849061 5.785244 7.838988 2.517676 2.699637 4.687826 4.670811 8.542222 8.842177 6.481044 9.109542 5.693239 6.083314 9.134461 4.345471 4.850671 3.762425 2.162983 3.428682 1.093964 3.431824 3.931412 2.176774 9.458490 8.037968 8.718551 9.804027 9.807251 8.387646 6.319222 6.939872 9.492660 8.339676 10.017765 3.993210 4.918327 10.745275 5.024058 0.000000 12.414389 6.084220 6.114952 2.423300 3.974395 10.364237 4.911424 4.661877 5.387790 2.690916 11.080643 11.315246 9.002450 11.638177 8.235407 8.500487 11.527097 6.880631 7.200628 6.237558 3.467349 3.911955 2.183104 2.170190 3.444257 1.093189 11.984538 10.548506 11.139935 12.301781 12.334463 10.887452 8.830718 9.271502 11.896769 10.662540 12.362950 6.453908 7.048131 13.252242 4.343651 2.543838 0.000000 0.4950260 0.0609317 0.0568849 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= 272 272 272 272 272 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 18145 NPrTT= 94125 LenC2= 13224 LenP2D= 40925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.74D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 269 269 269 269 269 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1267.24503510576 -1267.15695888576 0.088076220001 -1251.36814747888 15.788811406873 -1251.36815426869 -0.000006789804 -1233.10447802834 18.263676240342 -1153.47020503625 79.634272992099 -1245.20818768199 -91.737982645743 -1238.32347547049 6.884712211497 -1264.81775205415 -26.494276583654 -1247.53994841652 17.277803637630 -1262.54375180032 -15.003803383801 -1261.40147190616 1.142279894157 -1267.61084650445 -6.209374598292 -1267.34910108352 0.261745420933 -1266.46012840989 0.888972673624 -1267.79559366439 -1.335465254492 -1267.86652991234 -0.070936247952 -1267.87566953896 -0.009139626622 -1267.89930815879 -0.023638619827 -1267.90149468541 -0.002186526619 -1267.90419710947 -0.002702424061 -1267.90417098920 0.000026120271 -1267.90425516254 -0.000084173346 -1267.90427654408 -0.000021381540 -1267.90428563902 -0.000009094938 -1267.90429857530 -0.000012936276 -1267.90429903941 -0.000000464112 -1267.90429910291 -0.000000063500 -1267.90429915235 -0.000000049440 -1267.90429915940 -0.000000007050 -1267.90429916119 -0.000000001794 -1267.90429916124 -0.000000000048 -1267.90429916129 -0.000000000049 -1267.90429916137 -0.000000000079 -1267.90429916 34 1.264412837057e+03 -7.303965444155e+03 2.600706406729e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 939524096 MDV= 939345995 LenX= 939345995 LenY= 939259118 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.20991193e+00 2.05739738e+00 1.92335471e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000491919 -0.028063110 -0.017111853 -0.040566839 -0.036089702 0.006181748 0.048059183 -0.006534014 0.002587939 -0.010465427 0.049215956 -0.011452292 -0.023281234 -0.045152531 0.007753402 -0.017808150 0.000469648 -0.003959410 0.019408935 0.019700815 -0.040292483 -0.023322434 -0.021832015 0.035751194 0.002801279 -0.003129088 -0.001779747 -0.006689718 -0.001620363 -0.000133722 0.007809948 0.008270253 0.008082203 0.010579702 0.000053406 0.000202553 0.043659424 -0.003544586 0.004349898 -0.006555458 -0.000918531 0.004114953 -0.016887019 -0.010361690 -0.014068845 -0.016107976 0.013837525 0.011265973 0.003834923 0.011490515 0.002664311 0.001312380 -0.002863798 -0.008921536 0.001885554 0.004240276 0.006436826 0.023673172 0.011729802 0.000345251 0.004509685 0.003024607 0.001895805 -0.021357482 0.019031277 -0.003921005 -0.022395882 0.015809806 -0.000524938 0.028871447 -0.004333101 0.002714312 -0.011039168 -0.012885261 0.003040926 0.007262096 0.017488414 -0.002238990 0.007688769 0.004587624 0.001879235 -0.008673238 -0.003258779 -0.002693722 -0.007182308 -0.000060712 0.004181616 0.004343305 -0.005549973 -0.000669658 0.000306053 0.006951742 0.012126483 -0.004630693 -0.002214963 -0.001883252 0.006010655 -0.002980368 -0.000927550 0.006217147 0.001260268 0.002333171 0.003353881 -0.000617138 -0.005115201 -0.006058204 0.002220439 -0.001163090 0.004277511 0.005692220 0.004611843 -0.003834699 -0.002500791 -0.003104912 -0.003820132 0.003060582 0.002990282 0.016538740 0.000984117 -0.004699016 -0.001673097 -0.003748996 0.000525906 0.007700078 -0.002196329 0.000061255 -0.007262792 0.001336546 -0.001435863 0.049215956 0.014114295 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1267.97765586789 -1267.97767145513 -0.000015587245 -1267.97766931464 0.000002140497 -1267.97767161710 -0.000002302466 -1267.97767169565 -0.000000078547 -1267.97767172491 -0.000000029265 -1267.97767174045 -0.000000015539 -1267.97767174121 -0.000000000754 -1267.97767174134 -0.000000000130 -1267.97767174129 0.000000000048 -1267.97767174 10 1.262298452709e+03 -7.188393554628e+03 2.544507908456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 939524096 MDV= 939345995 LenX= 939345995 LenY= 939259118 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800052 -18.797103 -18.797079 -18.795947 -18.790690 -14.208639 -14.208229 -14.068909 -14.059631 -14.051703 -9.988659 -9.986825 -9.982986 -9.982163 -9.976362 -9.971760 -9.969194 -9.952808 -9.950847 -9.949124 -9.941546 -9.934352 -9.933326 -9.931360 -9.931178 -9.920596 -1.106032 -1.105807 -0.959701 -0.957854 -0.950656 -0.949758 -0.910929 -0.839509 -0.805561 -0.775091 -0.751665 -0.735573 -0.726901 -0.704109 -0.700321 -0.663142 -0.658436 -0.623120 -0.615374 -0.591057 -0.577509 -0.571687 -0.540455 -0.526433 -0.512791 -0.500652 -0.488701 -0.484310 -0.481218 -0.471079 -0.467205 -0.465018 -0.458595 -0.444295 -0.437935 -0.429227 -0.424886 -0.422419 -0.420761 -0.419076 -0.408411 -0.405941 -0.398170 -0.394084 -0.382198 -0.380275 -0.366357 -0.365583 -0.357802 -0.354759 -0.346090 -0.338517 -0.336985 -0.320664 -0.306637 -0.293786 -0.274946 -0.265124 -0.264008 -0.261822 -0.257051 -0.256137 -0.251849 -0.249083 -0.235757 -0.234084 -0.200594 -0.194475 -0.147018 -0.134320 -0.114910 -0.063606 -0.061955 -0.040997 -0.019060 0.002364 0.042313 0.044652 0.050286 0.059765 0.072528 0.074597 0.080394 0.083888 0.090051 0.094792 0.100899 0.107258 0.110530 0.115789 0.122799 0.125838 0.129516 0.133281 0.140499 0.146668 0.150009 0.154712 0.155817 0.163239 0.169465 0.169732 0.175933 0.176957 0.178881 0.190679 0.203919 0.205615 0.210516 0.217562 0.220216 0.231792 0.236753 0.245632 0.251017 0.256706 0.261540 0.265967 0.270234 0.279666 0.283026 0.288579 0.293787 0.303317 0.304793 0.307480 0.309909 0.313830 0.314280 0.323493 0.332018 0.341637 0.344494 0.345532 0.352972 0.354102 0.361211 0.365969 0.368812 0.372976 0.380374 0.383652 0.384852 0.393038 0.397275 0.400554 0.406417 0.410827 0.416069 0.422131 0.434309 0.439298 0.443903 0.449584 0.453482 0.471871 0.475958 0.480227 0.496339 0.505245 0.514947 0.532786 0.536552 0.542871 0.552810 0.562041 0.572474 0.581252 0.589526 0.597244 0.601760 0.609948 0.617635 0.621781 0.626244 0.636005 0.650539 0.652361 0.663494 0.668325 0.673710 0.677369 0.686042 0.696020 0.711086 0.736181 0.738327 0.758212 0.772235 0.794677 0.801143 0.809765 0.819820 0.830389 0.837771 0.849556 0.854278 0.882645 0.894702 0.909922 0.916350 0.919669 0.928931 0.952234 0.954290 0.960421 0.963945 0.982810 0.987148 0.999712 1.009441 1.019733 1.055133 1.063336 1.066620 1.076946 1.081561 1.091226 1.100661 1.105559 1.124237 1.147838 1.155594 1.193868 1.204710 1.216311 1.281588 1.288012 1.327680 1.343088 1.362210 1.414756 1.420894 1.444036 1.469136 1.507540 1.551480 1.558990 1.562528 1.608961 1.722540 1.758063 22.227173 22.265282 22.457182 22.488592 22.526946 22.544638 22.552671 22.553457 22.569759 22.600576 22.605346 22.629244 22.676541 22.707771 22.740698 22.755615 31.328420 31.355986 31.463682 31.520281 31.569097 41.445641 41.449953 41.453924 41.542826 41.563174 29.116735 29.116490 29.117236 29.116981 29.119046 22.046814 22.046977 22.046625 22.045789 22.045058 15.957172 15.953492 15.954176 15.954071 15.959752 15.958813 15.957438 15.952915 15.954120 15.954149 15.954099 15.954119 15.954183 15.953938 15.954484 15.957025 2.490189 2.492407 2.109811 2.531964 2.814077 2.788861 1.838466 1.640077 1.612432 1.825846 1.842838 1.459068 1.752159 1.633876 1.761371 1.907536 1.934267 1.826423 1.470305 1.767529 1.516136 1.569106 1.585646 2.155440 1.224697 1.754817 1.774107 1.834203 1.449331 1.765827 1.704252 1.895092 1.849507 1.190299 2.500021 1.682773 1.579591 1.266555 1.484907 1.382321 1.293177 1.629027 1.248238 1.377710 1.311466 1.524302 1.151884 1.218764 1.371088 1.504061 1.205247 1.413804 1.489344 1.526026 1.922854 1.474399 1.449386 2.354405 2.302179 1.923406 2.343719 1.156243 2.339601 2.005128 2.585315 2.497082 1.700563 2.064981 2.141917 2.555562 2.201714 1.606305 1.507789 1.924224 1.917834 1.536473 1.604531 2.473609 1.385873 1.306279 1.282636 2.121486 3.124194 1.395269 1.567400 1.480730 1.420533 1.699354 1.950493 1.760922 1.225032 1.751867 1.175745 1.420512 1.450488 1.904093 1.485207 2.419584 1.432969 1.596643 1.725674 1.687890 1.757467 1.628967 1.619250 1.584391 2.377908 1.964290 2.020563 1.470889 1.772621 1.840459 2.172754 1.382314 2.039005 1.584341 1.864555 1.631331 1.441505 1.756025 1.698295 1.332953 1.829118 1.572412 1.608037 1.842852 1.661441 1.411709 1.705560 1.639537 1.621934 1.653524 1.926667 2.031319 1.684238 2.090224 2.403010 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5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13237 0.85948 0.94880 0.90581 1.01447 1.31452 1.10359 0.22764 0.52237 0.39452 1.13277 0.85882 0.99163 0.93185 1.09538 1.12828 1.05883 0.33172 0.38702 0.28932 1.13279 0.85878 0.99534 0.93035 0.92564 0.98186 1.36804 0.23202 0.30739 0.44655 1.13276 0.85882 0.99115 0.92943 1.33547 1.02714 0.92266 0.43563 0.35666 0.22214 1.13277 0.85882 0.99173 0.93023 1.17181 1.05980 1.05297 0.34622 0.37170 0.28935 1.15914 0.83111 0.81262 0.73294 0.94990 1.17602 0.95252 0.03536 0.42272 0.07048 1.15996 0.82998 0.90469 0.84287 0.94278 0.82455 1.07265 0.05734 0.27529 0.18010 1.15985 0.83010 0.89398 0.82992 0.92137 0.86891 1.07942 0.04307 0.28406 0.18011 1.15965 0.83050 0.89258 0.65057 0.95636 0.96693 0.98814 0.13765 0.24709 0.15758 1.15965 0.83048 0.89353 0.64584 0.99949 0.96574 0.94608 0.17236 0.29158 0.07813 1.17433 0.81419 0.73608 0.64610 0.87026 0.90416 0.86402 0.17617 0.10274 0.15765 1.17432 0.81426 0.73462 0.64239 0.92596 0.90448 0.80227 0.19180 0.10511 0.10395 1.17444 0.81407 0.77129 0.32429 0.83818 0.77873 0.93990 -0.09815 0.16735 -0.16802 1.17443 0.81425 0.74575 0.60310 0.87846 0.89855 0.80140 0.19648 0.10185 0.10603 1.17430 0.81412 0.74640 0.53110 0.93066 0.81171 0.89897 0.07656 0.26359 0.08834 1.17432 0.81406 0.74735 0.54195 0.91798 0.80422 0.91294 0.02322 0.26404 0.12275 1.17424 0.81438 0.72592 0.68382 0.93280 0.85431 0.92294 0.23144 0.10537 0.20872 1.17442 0.81396 0.75672 0.57522 0.92769 0.73829 0.93346 0.07308 0.21781 0.15495 1.17439 0.81398 0.75523 0.57377 0.94077 0.73418 0.93083 0.04886 0.19970 0.12131 1.17434 0.81405 0.76666 0.35751 0.84919 0.82791 0.92159 0.00050 0.20778 -0.05300 1.17439 0.81389 0.77390 0.36227 0.86817 0.79712 0.91015 -0.03727 0.19202 0.03509 1.17435 0.81387 0.76135 0.39795 0.93743 0.84710 0.79582 -0.17018 0.18824 -0.05224 1.17436 0.81405 0.75426 0.55636 0.93890 0.77886 0.90061 0.04418 0.22000 0.07499 1.17436 0.81400 0.76656 0.36494 0.78592 0.85506 0.94109 -0.08374 0.19246 -0.24185 1.17436 0.81397 0.75566 0.59893 0.93763 0.74902 0.93623 0.18232 0.18848 0.15818 1.17440 0.81401 0.75747 0.57115 0.92058 0.74961 0.93927 0.10613 0.20275 0.14161 0.51515 0.25832 0.51233 0.23543 0.51517 0.24889 0.51617 0.25790 0.51383 0.28809 0.51594 0.23643 0.51630 0.23749 0.51674 0.24571 0.50950 0.26967 0.50987 0.24667 0.50796 0.26509 0.51136 0.23276 0.50772 0.20695 0.48960 0.16873 0.49751 0.17222 0.50756 0.21365 0.50512 0.20377 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 39 40 41 42 43 O O O O O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.423583 -0.205615 -0.178753 -0.211874 -0.205396 -0.142795 -0.090219 -0.090781 0.012959 0.017119 -0.445696 -0.399162 0.457919 -0.320303 -0.335722 -0.322815 -0.653933 -0.365611 -0.293024 0.133463 0.110269 0.306308 -0.256582 0.431192 -0.494772 -0.376972 0.226526 0.252240 0.235941 0.225938 0.198079 0.247627 0.246202 0.237546 0.220825 0.243455 0.226954 0.255876 0.285327 0.341671 0.330268 0.278792 0.291115 0.00000 6.11858453e+00 8.17077272e-01 -4.44151746e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 15.5519 2.0768 -1.1289 15.7305 -142.5604 -155.5756 -162.5975 13.6403 17.8446 2.4140 11.0175 -1.9978 -9.0197 13.6403 17.8446 2.4140 929.2802 -55.0917 -55.1597 -31.4608 -27.5881 83.2446 23.1875 6.9275 -0.2828 -29.6105 -19814.2220 -757.9761 -2296.1710 1119.0383 215.0438 337.0413 -49.0309 581.4917 -30.3482 -3572.8115 -4061.6054 -511.3829 -54.0286 142.6842 207.9811 0 -1267.9776717 9.794E-9 3.555E-5 8.1912176,-1.4853118,-6.7059058,10.1412126,13.2670412,1.7947266 C01 [X(C16H17N5O5)] 6.1185845 0.8170773 -0.4441517 @ -0.000010679 -0.000033693 0.000021609 -0.000022397 -0.000003964 0.000034137 0.000071873 -0.000057022 0.000023148 -0.000028569 0.000010844 -0.000047514 -0.000060039 -0.000017272 0.000051241 0.000050812 -0.000006550 0.000005376 -0.000125999 0.000029639 0.000108795 0.000114564 -0.000046175 -0.000091686 -0.000051809 0.000089883 -0.000072866 0.000137545 -0.000004018 0.000000414 -0.000024997 -0.000011596 0.000006359 -0.000039033 0.000004735 -0.000027973 -0.000021229 0.000028638 0.000023639 0.000009333 0.000001027 -0.000005258 -0.000016042 -0.000012575 0.000011805 0.000019921 -0.000000743 -0.000009661 0.000009829 0.000016675 0.000000023 -0.000046119 0.000016605 0.000027402 -0.000017159 -0.000006028 0.000012479 0.000141027 -0.000018113 -0.000058254 -0.000047717 0.000009682 -0.000065355 -0.000028192 0.000013663 0.000025126 -0.000022350 -0.000013608 0.000049511 -0.000027538 0.000000163 -0.000002086 0.000035190 -0.000017002 -0.000012888 -0.000020029 0.000001869 0.000002500 -0.000007800 -0.000013358 -0.000008244 0.000004764 0.000010296 -0.000003248 -0.000001298 -0.000002011 0.000007225 -0.000009353 0.000014856 0.000002002 -0.000002747 -0.000003007 -0.000008441 0.000006002 0.000007904 0.000006934 -0.000008173 0.000005975 -0.000001080 -0.000001479 -0.000006619 -0.000001715 -0.000008835 -0.000002410 0.000005325 0.000013308 0.000000514 -0.000004472 -0.000006080 -0.000005058 -0.000013315 0.000013423 -0.000006608 0.000007042 0.000012103 0.000003897 -0.000007230 0.000001300 0.000023196 0.000002563 -0.000001943 0.000006128 -0.000000798 0.000006201 0.000000166 0.000002989 0.000010411 -0.000008926 0.000004440 342.2016999999998 AuxInfo=1/0/N:17,12,18,19,15,16,26,23,11,14,25,20,13,24,21,22,7,8,6,10,9,1,4,5,2,3/E:(3,4)(5,6)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,23.1,24.1,25.1,26.1/rA:43OO1O1O1O1NN2N2NNCCC3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s3;s4s5;s6;s6;s6;s1s11;s13;s13;s12;s15;s16;s7s18s19;s8;s9s21;s21;s10;s22s24;s23s24;s11;s11;s12;s12;s14;s14;s15;s16;s17;s17;s17;s18;s19;s1;s25;s23;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000044092 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H17N5O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 342.2016999999998 0 1 AuxInfo=1/0/N:17,12,18,19,15,16,26,23,11,14,25,20,13,24,21,22,7,8,6,10,9,1,4,5,2,3/E:(3,4)(5,6)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,23.1,24.1,25.1,26.1/rA:43OO1O1O1O1NN2N2NNCCC3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s3;s4s5;s6;s6;s6;s1s11;s13;s13;s12;s15;s16;s7s18s19;s8;s9s21;s21;s10;s22s24;s23s24;s11;s11;s12;s12;s14;s14;s15;s16;s17;s17;s17;s18;s19;s1;s25;s23;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22522.inp" -scrdir="/scratch/" chk=000044092-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000044092 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 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000144 0.000044 0.115593 0.025766 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.010139e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2113.6095103658 294 692 294 94 94 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 43 43 43 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 0 0 0 0 0 342.2016999999998 AuxInfo=1/0/N:17,12,18,19,15,16,26,23,11,14,25,20,13,24,21,22,7,8,6,10,9,1,4,5,2,3/E:(3,4)(5,6)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,23.1,24.1,25.1,26.1/rA:43OO1O1O1O1NN2N2NNCCC3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s3;s4s5;s6;s6;s6;s1s11;s13;s13;s12;s15;s16;s7s18s19;s8;s9s21;s21;s10;s22s24;s23s24;s11;s11;s12;s12;s14;s14;s15;s16;s17;s17;s17;s18;s19;s1;s25;s23;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.710480 0.000000 10.602869 2.285595 0.000000 14.742181 6.335627 7.103394 0.000000 15.333964 4.896734 6.228165 2.285515 0.000000 3.802067 9.649902 7.760883 12.526409 12.791314 0.000000 8.047904 5.366055 3.731060 6.974501 7.307838 5.663314 0.000000 9.123615 4.087999 2.678934 6.414699 6.410967 6.398981 1.317890 0.000000 11.567676 1.295207 1.290619 6.083322 5.054204 8.655087 4.129464 2.894547 0.000000 14.415655 5.095404 6.030407 1.294287 1.292566 12.008402 6.453067 5.704671 4.943268 0.000000 2.487158 10.932669 8.987575 13.346485 13.797438 1.476245 6.539534 7.450916 9.875491 12.933205 0.000000 4.690774 9.894256 8.117271 13.363775 13.433602 1.483529 6.588739 7.101130 9.035671 12.749559 2.516029 0.000000 4.585050 8.436830 6.540885 11.151607 11.423624 1.391146 4.272417 5.032059 7.389978 10.630542 2.502599 2.514728 0.000000 1.465863 11.431698 9.331310 13.900624 14.325744 2.523713 7.033103 8.006455 10.329122 13.475043 1.552087 3.415378 3.332270 0.000000 4.442681 8.545556 6.602894 10.497142 10.996669 2.467746 3.700953 4.755109 7.383286 10.098965 2.914124 3.839687 1.438919 3.468014 0.000000 5.967130 7.206748 5.421732 10.482174 10.524176 2.466648 3.770442 4.181327 6.252375 9.838927 3.829357 2.921152 1.442732 4.635769 2.465206 0.000000 5.731205 10.147597 8.622193 13.528580 13.615479 2.530418 7.084687 7.479055 9.388923 12.936995 3.403228 1.545233 3.335500 4.637972 4.635555 3.471868 0.000000 5.689107 7.536108 5.648856 9.136555 9.672946 3.738766 2.402545 3.582778 6.321718 8.752104 4.310408 4.978587 2.464427 4.772007 1.396688 2.822080 5.668351 0.000000 6.941501 5.988470 4.222584 9.125003 9.140064 3.740136 2.519321 2.790960 4.967584 8.457761 4.973815 4.313783 2.471894 5.675652 2.835042 1.392937 4.768041 2.456306 0.000000 6.847782 6.164288 4.348030 8.333191 8.622146 4.261482 1.405287 2.298184 4.985238 7.801203 5.192371 5.198355 2.870352 5.757717 2.459214 2.452728 5.749446 1.425785 1.431165 0.000000 10.347277 3.643608 2.875282 5.040945 5.051050 7.766097 2.307527 1.404878 2.531338 4.309060 8.762522 8.498158 6.388601 9.293710 5.983916 5.578866 8.830226 4.706348 4.189883 3.576086 0.000000 11.520149 2.373229 2.377967 4.786784 4.172627 8.785397 3.594874 2.453996 1.478013 3.763698 9.886284 9.361300 7.440371 10.391097 7.193953 6.461130 9.671013 5.976573 5.082149 4.742970 1.433547 0.000000 10.668384 4.798777 4.272460 4.170809 4.803858 8.374808 2.817419 2.485790 3.815003 3.774599 9.207300 9.260952 6.993822 9.761063 6.355102 6.397191 9.546203 5.004128 5.064633 4.167449 1.430180 2.446690 0.000000 13.005126 4.173521 4.747529 2.372922 2.376805 10.549964 5.002444 4.229890 3.750130 1.475998 11.494011 11.289114 9.171223 12.032981 8.668969 8.374689 11.514957 7.333261 6.990697 6.341797 2.833076 2.414191 2.427670 0.000000 12.796778 2.776952 3.581534 3.642393 2.769288 10.127884 4.780574 3.746023 2.460303 2.484497 11.194974 10.726820 8.772009 11.711664 8.452370 7.820663 10.981285 7.182941 6.437435 6.020153 2.482686 1.404411 2.837901 1.407420 0.000000 12.017494 5.022566 5.040658 2.773562 3.657195 9.765851 4.208619 3.757300 4.295993 2.497795 10.588675 10.636067 8.387367 11.140737 7.735314 7.763710 10.873173 6.377878 6.418682 5.564530 2.466672 2.819397 1.398034 1.418309 2.468049 0.000000 2.779045 11.726251 9.849179 14.242069 14.682734 2.103763 7.490932 8.342058 10.721129 13.827861 1.106868 2.554278 3.350393 2.186132 3.934834 4.529537 3.123752 5.319335 5.771657 6.125669 9.667116 10.768128 10.121668 12.392356 12.078181 11.496527 0.000000 2.662470 10.990681 9.095396 12.873674 13.494622 2.134889 6.269038 7.282231 9.890091 12.557657 1.103964 3.376546 2.690150 2.174942 2.634214 4.084638 3.997439 3.955857 5.036887 5.006626 8.517079 9.736080 8.797678 11.152215 10.984620 10.149086 1.771167 0.000000 5.378505 9.183976 7.401094 13.082896 12.980616 2.124569 6.349345 6.715497 8.378971 12.379859 3.361893 1.104416 2.697683 3.986954 4.086054 2.646401 2.193542 5.034108 3.962386 5.014228 8.117162 8.852010 9.019212 10.915989 10.237824 10.380395 3.574547 4.221793 0.000000 4.283448 10.867272 9.028602 14.378629 14.457168 2.098524 7.527010 8.094350 10.003398 13.770167 2.547973 1.105317 3.354390 3.130151 4.531445 3.938991 2.180034 5.771910 5.321545 6.129959 9.494638 10.360525 10.249747 12.303602 11.737289 11.634978 2.304004 3.577190 1.766186 0.000000 2.143839 11.611340 9.496687 14.532540 14.807479 2.803395 7.586758 8.450351 10.565544 14.026329 2.200601 3.235265 3.766634 1.110394 4.198835 4.872197 4.584940 5.472125 6.003316 6.284473 9.778362 10.776455 10.375442 12.566645 12.133873 11.765096 2.531735 3.099865 3.656936 2.685048 0.000000 2.047585 10.792836 8.635610 13.134156 13.563185 2.784717 6.315622 7.335468 9.646161 12.711533 2.192790 3.882425 3.131768 1.101606 2.954505 4.394675 5.192997 4.096706 5.229652 5.130719 8.574428 9.673707 9.025926 11.279997 10.975880 10.390886 3.101105 2.544214 4.243846 3.814277 1.792153 0.000000 3.625978 9.563253 7.592451 11.157797 11.801175 2.731762 4.548921 5.699644 8.373391 10.847996 2.579638 4.211161 2.206517 2.935734 1.092770 3.467521 5.055809 2.146432 3.927504 3.437581 6.851719 8.113157 7.081178 9.449025 9.329301 8.428727 3.619442 2.059645 4.640241 4.694297 3.863361 2.420578 0.000000 6.430404 7.353036 5.701903 11.138313 11.015224 2.720232 4.655589 4.840297 6.542626 10.420634 4.191525 2.571657 2.205050 5.043454 3.464179 1.093067 2.940662 3.915028 2.142029 3.433733 6.220947 6.937848 7.153675 8.971016 8.299131 8.480536 4.685410 4.637153 2.060853 3.610295 5.077782 4.970749 4.388178 0.000000 5.447309 10.992808 9.469813 13.975818 14.217320 2.805857 7.586818 8.095829 10.193197 13.469699 3.221904 2.197833 3.751453 4.585910 4.853025 4.182963 1.104854 5.975682 5.447432 6.251576 9.418442 10.355005 10.003207 12.063515 11.635401 11.324127 2.681791 3.662499 3.113269 2.536704 4.666474 5.278534 5.076936 3.852648 0.000000 6.357704 9.310134 7.916282 12.610052 12.685763 2.823070 6.397663 6.692555 8.583292 12.016844 3.901478 2.201270 3.165125 5.221129 4.428099 2.975989 1.103568 5.250006 4.106097 5.140772 8.002396 8.820996 8.710879 10.617307 10.095121 10.002869 3.835209 4.291155 2.569333 3.106219 5.304061 5.607171 5.019959 2.438005 1.785165 0.000000 6.496233 10.532867 9.097474 14.279619 14.234378 3.475550 7.930728 8.205002 9.874569 13.627462 4.318347 2.188678 4.299627 5.407504 5.658053 4.247506 1.105162 6.656990 5.513076 6.622981 9.551870 10.282550 10.355636 12.214605 11.593221 11.662228 3.913724 5.012132 2.522896 2.515163 5.164786 6.014996 6.102177 3.498194 1.788732 1.789871 0.000000 5.975068 7.906770 6.069033 8.778827 9.520192 4.634128 2.577169 3.887303 6.648797 8.519032 4.961125 5.960467 3.461898 5.271188 2.170494 3.916717 6.661516 1.094970 3.440376 2.168400 4.762417 6.108067 4.786246 7.163211 7.193378 6.085919 5.990052 4.446527 6.068810 6.686072 6.071425 4.501573 2.479189 5.009515 6.877067 6.263323 7.678978 0.000000 7.971879 5.063217 3.466469 8.763024 8.546270 4.633205 2.770733 2.497334 4.156286 7.982724 5.953481 4.959572 3.469140 6.662619 3.929150 2.169638 5.270681 3.441504 1.094411 2.176829 3.823242 4.461641 4.902551 6.536542 5.821790 6.166522 6.685258 6.074208 4.448435 5.987093 6.896085 6.233606 5.021377 2.478040 6.052215 4.510146 5.863692 4.332412 0.000000 0.990028 13.417986 11.339522 15.581956 16.155354 4.150563 8.851160 9.886667 12.308590 15.245395 2.786601 4.794262 5.142132 2.030055 5.186492 6.490358 5.708088 6.494991 7.573232 7.600776 11.142763 12.301644 11.489368 13.826577 13.594312 12.847601 2.675730 3.081219 5.567114 4.212571 2.371862 2.879320 4.426068 6.827780 5.314526 6.456677 6.371601 6.844806 8.576082 0.000000 13.688469 2.476125 3.882795 3.991743 2.450561 10.928163 5.737692 4.623424 2.664924 2.707774 12.054345 11.432998 9.596599 12.556851 9.367352 8.561705 11.674018 8.133683 7.201286 6.916858 3.472397 2.175971 3.930571 2.180908 1.092687 3.459195 12.921772 11.902660 10.872972 12.439323 12.917720 11.826721 10.275789 8.946605 12.382561 10.783039 12.215502 8.196484 6.482571 14.474984 0.000000 9.921367 5.749673 4.944229 4.849060 5.785243 7.838988 2.517676 2.699637 4.687826 4.670810 8.542223 8.842177 6.481044 9.109542 5.693239 6.083314 9.134461 4.345472 4.850671 3.762424 2.162982 3.428682 1.093964 3.431824 3.931412 2.176774 9.458490 8.037968 8.718551 9.804027 9.807251 8.387646 6.319222 6.939872 9.492661 8.339675 10.017765 3.993210 4.918327 10.745275 5.024058 0.000000 12.414389 6.084220 6.114952 2.423299 3.974395 10.364238 4.911424 4.661878 5.387790 2.690915 11.080644 11.315246 9.002451 11.638177 8.235407 8.500488 11.527098 6.880632 7.200628 6.237558 3.467349 3.911955 2.183104 2.170191 3.444257 1.093189 11.984538 10.548506 11.139936 12.301781 12.334463 10.887452 8.830718 9.271502 11.896770 10.662539 12.362951 6.453908 7.048131 13.252242 4.343651 2.543838 0.000000 C16H17N5O5 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 0 0 0 0 0 342.2016999999998 AuxInfo=1/0/N:17,12,18,19,15,16,26,23,11,14,25,20,13,24,21,22,7,8,6,10,9,1,4,5,2,3/E:(3,4)(5,6)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,23.1,24.1,25.1,26.1/rA:43OO1O1O1O1NN2N2NNCCC3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s3;s4s5;s6;s6;s6;s1s11;s13;s13;s12;s15;s16;s7s18s19;s8;s9s21;s21;s10;s22s24;s23s24;s11;s11;s12;s12;s14;s14;s15;s16;s17;s17;s17;s18;s19;s1;s25;s23;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4950260 0.0609317 0.0568849 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= 18145 NPrTT= 94125 LenC2= 13224 LenP2D= 40925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.74D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 269 269 269 269 269 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1267.32026519843 -1267.40494833747 -0.084683139034 -1264.76207775290 2.642870584565 -1267.53445776965 -2.772380016743 -1267.73950344207 -0.205045672422 -1267.51459638718 0.224907054889 -1267.87791883822 -0.363322451045 -1267.90949847000 -0.031579631775 -1267.96928085881 -0.059782388810 -1267.97625219218 -0.006971333372 -1267.97669920576 -0.000447013582 -1267.97728158143 -0.000582375663 -1267.97743413695 -0.000152555522 -1267.97743979944 -0.000005662493 -1267.97765782595 -0.000218026511 -1267.97765716967 0.000000656280 -1267.97764843301 0.000008736664 -1267.97766098027 -0.000012547264 -1267.97766349734 -0.000002517072 -1267.97766428744 -0.000000790094 -1267.97766430022 -0.000000012778 -1267.97766430130 -0.000000001084 -1267.97766430191 -0.000000000611 -1267.97766430194 -0.000000000033 -1267.97766430 24 1.262298476833e+03 -7.188393715505e+03 2.544508064005e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281956 IEndB= 281956 NGot= 939524096 MDV= 939345511 LenX= 939345511 LenY= 939258634 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 600000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 6.87D+03 7.70D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 1.93D+03 9.75D+00. 129 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 4.85D+00 1.74D-01. 129 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 4.90D-03 5.41D-03. 97 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 1.23D-06 8.45D-05. 24 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 1.49D-10 1.97D-06. 3 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 4.03D-14 2.89D-08. InvSVY: IOpt=1 It= 1 EMax= 2.03D-14 Solved reduced A of dimension 640 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 763.951 -20.281 237.345 -3.169 -11.068 127.598 1886.733 -23.061 564.785 1.729 -50.156 224.266 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5176.900S 2017-05-11T14:30:58.000+02:00 -18.80005 -18.79710 -18.79708 -18.79595 -18.79069 -14.20864 -14.20823 -14.06892 -14.05963 -14.05170 -9.98866 -9.98682 -9.98298 -9.98216 -9.97636 -9.97176 -9.96919 -9.95281 -9.95085 -9.94912 -9.94155 -9.93435 -9.93332 -9.93136 -9.93118 -9.92059 -1.10603 -1.10581 -0.95970 -0.95785 -0.95066 -0.94976 -0.91093 -0.83951 -0.80556 -0.77509 -0.75166 -0.73557 -0.72690 -0.70411 -0.70032 -0.66314 -0.65844 -0.62312 -0.61537 -0.59106 -0.57751 -0.57169 -0.54045 -0.52643 -0.51279 -0.50065 -0.48870 -0.48431 -0.48122 -0.47108 -0.46721 -0.46502 -0.45860 -0.44429 -0.43794 -0.42922 -0.42488 -0.42242 -0.42076 -0.41907 -0.40841 -0.40594 -0.39817 -0.39408 -0.38220 -0.38027 -0.36635 -0.36558 -0.35780 -0.35476 -0.34609 -0.33851 -0.33698 -0.32066 -0.30663 -0.29379 -0.27494 -0.26512 -0.26401 -0.26182 -0.25705 -0.25614 -0.25185 -0.24908 -0.23576 -0.23409 -0.20059 -0.19447 -0.14702 -0.13432 -0.11491 -0.06361 -0.06195 -0.04100 -0.01906 0.00237 0.04231 0.04465 0.05029 0.05977 0.07254 0.07460 0.08039 0.08389 0.09005 0.09479 0.10090 0.10726 0.11053 0.11579 0.12280 0.12585 0.12952 0.13328 0.14050 0.14667 0.15001 0.15472 0.15582 0.16324 0.16947 0.16974 0.17594 0.17696 0.17889 0.19069 0.20392 0.20562 0.21052 0.21757 0.22022 0.23179 0.23676 0.24566 0.25102 0.25672 0.26155 0.26598 0.27023 0.27967 0.28304 0.28859 0.29379 0.30332 0.30479 0.30748 0.30990 0.31384 0.31429 0.32351 0.33202 0.34164 0.34449 0.34553 0.35297 0.35411 0.36121 0.36598 0.36883 0.37298 0.38039 0.38366 0.38486 0.39305 0.39728 0.40058 0.40642 0.41085 0.41608 0.42213 0.43431 0.43930 0.44391 0.44958 0.45348 0.47187 0.47596 0.48023 0.49630 0.50525 0.51494 0.53278 0.53655 0.54287 0.55281 0.56204 0.57248 0.58125 0.58953 0.59724 0.60176 0.60994 0.61765 0.62177 0.62625 0.63601 0.65054 0.65235 0.66349 0.66831 0.67370 0.67737 0.68604 0.69603 0.71110 0.73619 0.73833 0.75821 0.77224 0.79466 0.80114 0.80977 0.81981 0.83040 0.83777 0.84956 0.85428 0.88265 0.89471 0.90992 0.91636 0.91967 0.92894 0.95224 0.95429 0.96042 0.96395 0.98282 0.98715 0.99971 1.00944 1.01976 1.05513 1.06333 1.06664 1.07696 1.08157 1.09123 1.10066 1.10557 1.12426 1.14785 1.15560 1.19388 1.20472 1.21632 1.28160 1.28803 1.32768 1.34309 1.36222 1.41475 1.42090 1.44403 1.46913 1.50754 1.55148 1.55900 1.56253 1.60897 1.72253 1.75806 22.22717 22.26528 22.45718 22.48859 22.52695 22.54464 22.55267 22.55346 22.56976 22.60058 22.60535 22.62925 22.67654 22.70777 22.74070 22.75562 31.32842 31.35598 31.46368 31.52027 31.56910 41.44564 41.44995 41.45392 41.54282 41.56317 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 39 40 41 42 43 O O O O O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.423585 -0.205614 -0.178755 -0.211876 -0.205400 -0.142865 -0.090212 -0.090793 0.012952 0.017100 -0.445648 -0.399117 0.457820 -0.320273 -0.335747 -0.322772 -0.653923 -0.365612 -0.292994 0.133454 0.110312 0.306284 -0.256582 0.431227 -0.494771 -0.376966 0.226509 0.252248 0.235938 0.225936 0.198073 0.247627 0.246219 0.237558 0.220820 0.243451 0.226951 0.255873 0.285313 0.341667 0.330263 0.278795 0.291115 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O N N N N N C C C C C C C C C C C C C C C C -0.081918 -0.205614 -0.178755 -0.211876 -0.205400 -0.142865 -0.090212 -0.090793 0.012952 0.017100 0.033109 0.062757 0.457820 0.125426 -0.089527 -0.085214 0.037300 -0.109740 -0.007681 0.133454 0.110312 0.306284 0.022213 0.431227 -0.164508 -0.085851 0.00000 -6.09816412e+00 -2.05241195e-01 1.03451376e+00 7.63950766e+02 -2.02808303e+01 2.37345085e+02 -3.16880915e+00 -1.10684737e+01 1.27598198e+02 -7.5582 -2.0748 -0.0008 0.0005 0.0009 3.5332 13.4522 20.6676 30.1926 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1284 20.6148 30.1899 44.0345 53.0334 55.5544 62.9699 63.6674 91.8083 103.6807 116.8353 122.2783 137.8573 151.6185 173.2393 195.9983 209.3674 232.4658 259.4432 277.9276 291.5178 306.1478 317.4535 331.5718 337.5930 369.1878 377.8068 399.3940 412.8068 435.6870 445.8371 489.1334 504.9567 510.4529 532.8981 550.2099 568.7438 603.1788 628.5122 640.7309 652.4229 670.8988 708.8899 719.9820 740.6587 752.7395 753.3145 791.6397 797.3672 805.4116 808.0985 835.1644 840.6335 876.7180 884.3976 898.7145 952.9775 967.4598 969.7669 984.2762 985.7943 994.7214 995.4308 1020.6955 1048.5463 1052.7742 1077.2432 1105.3083 1107.6330 1127.3823 1130.5760 1153.5760 1175.4423 1193.6373 1203.1248 1206.2304 1211.4112 1244.0566 1272.4612 1283.9844 1285.5168 1303.6628 1311.9365 1336.6236 1344.4837 1348.7269 1349.3791 1359.7815 1373.8634 1380.5719 1389.7157 1391.9643 1405.1318 1434.8053 1452.2810 1466.1065 1468.9931 1476.6361 1481.3295 1491.6652 1503.6598 1518.2403 1540.7429 1565.9131 1598.2992 1624.6859 2972.3334 2988.8557 3001.3732 3008.7843 3055.4240 3063.8724 3087.0976 3095.9327 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