Gaussian 09 GINC-KIMIK2028 CBGUSER 000298160 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 340.25029999999975 0 1 AuxInfo=1/0/N:16,17,10,11,26,27,22,23,24,25,18,19,20,21,7,8,14,15,9,12,13,5,4,6,3,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(20,21)(22,23)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,24.2/rA:47OONN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s3s4s5;s7;s8;s1s5s6;s2s4s6;s1;s2;s10;s11;s14;s14;s15;s15;s18;s19;s20;s21;s22s23;s24s25;s7;s7;s8;s8;s10;s11;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24178.inp" -scrdir="/scratch/" chk=000298160.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000298160 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 16 16 14 14 14 14 12 12 12 12 12 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 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R45 R46 R47 R48 R49 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 10 10 11 11 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 12 14 13 15 7 8 9 9 13 9 12 12 13 10 28 29 11 30 31 16 32 17 33 18 19 20 21 34 35 36 37 22 38 23 39 24 40 25 41 26 42 26 43 27 44 27 45 46 47 1.3587 1.4215 1.3587 1.4216 1.4909 1.4909 1.3669 1.4041 1.3646 1.4041 1.3645 1.3778 1.3778 1.5082 1.113 1.1211 1.5082 1.113 1.1211 1.3308 1.0886 1.3308 1.0886 1.3953 1.3996 1.3953 1.3996 1.0808 1.0868 1.0808 1.0868 1.3985 1.0896 1.3968 1.088 1.3985 1.0896 1.3968 1.088 1.3996 1.0899 1.4004 1.0895 1.3996 1.0899 1.4004 1.0895 1.0884 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 A77 12 13 7 7 8 9 9 12 3 3 3 10 10 28 3 3 3 11 11 30 3 3 4 7 7 16 8 8 17 1 1 5 2 2 4 1 1 18 2 2 20 10 10 34 11 11 36 14 14 22 14 14 23 15 15 24 15 15 25 18 18 26 19 19 26 20 20 27 21 21 27 22 22 23 24 24 25 1 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 14 15 8 9 9 13 12 13 10 28 29 28 29 29 11 30 31 30 31 31 4 5 5 16 32 32 17 33 33 5 6 6 4 6 6 18 19 19 20 21 21 34 35 35 36 37 37 22 38 38 23 39 39 24 40 40 25 41 41 26 42 42 26 43 43 27 44 44 27 45 45 23 46 46 25 47 47 120.1694 120.168 117.4813 121.2576 121.2611 114.9636 114.9611 113.6928 110.2906 108.5305 109.7234 111.234 110.6974 106.262 110.3008 108.524 109.7207 111.2316 110.6959 106.2643 118.3935 118.3945 123.212 122.2833 115.2766 122.4393 122.287 115.2757 122.4366 112.4763 120.9359 126.5842 112.4784 120.9371 126.5809 123.1724 112.9624 123.516 123.173 112.9559 123.5218 123.487 123.0683 113.4428 123.4871 123.0675 113.4436 117.5056 121.125 121.3557 117.6608 120.3823 121.9552 117.5018 121.129 121.3555 117.6577 120.385 121.9555 120.54 119.4573 120.0027 120.3484 119.6266 120.0246 120.5403 119.457 120.0027 120.3482 119.6261 120.0254 120.4269 119.8063 119.7667 120.4279 119.8053 119.7667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D99 D100 D101 D102 D103 D104 14 14 12 12 15 15 13 13 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 13 13 9 9 12 12 9 9 13 13 12 12 3 3 28 28 29 29 3 3 30 30 31 31 7 7 32 32 8 8 33 33 1 1 19 19 1 1 18 18 2 2 21 21 2 2 20 20 14 14 38 38 14 14 39 39 15 15 40 40 15 15 41 41 18 18 42 42 19 19 43 43 20 20 44 44 21 21 45 45 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 12 12 14 14 13 13 15 15 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 13 13 9 9 12 12 12 12 13 13 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 5 6 18 19 4 6 20 21 10 28 29 10 28 29 11 30 31 11 30 31 4 5 4 5 3 5 2 6 3 4 1 6 1 5 2 4 16 32 16 32 16 32 17 33 17 33 17 33 34 35 34 35 36 37 36 37 22 38 22 38 23 39 23 39 24 40 24 40 25 41 25 41 26 42 26 42 26 43 26 43 27 44 27 44 27 45 27 45 23 46 23 46 22 46 22 46 25 47 25 47 24 47 24 47 -179.7885 0.8529 53.1779 -133.3995 -179.7855 0.855 53.1603 -133.416 -84.8859 37.1994 152.9159 95.1522 -142.7625 -27.046 -84.8561 37.2284 152.9426 95.1058 -142.8097 -27.0956 0.31 -179.6836 -179.6504 0.3559 179.7005 -0.3062 -178.6198 0.6961 179.668 -0.3254 -178.6132 0.7016 178.8834 -0.3784 178.8779 -0.385 -89.6125 90.0647 149.9117 -30.4111 32.0099 -148.3128 -89.5389 90.1444 149.9882 -30.3285 32.086 -148.2306 -179.8791 0.6546 0.4668 -178.9995 -179.8756 0.6508 0.4636 -179.0099 172.6043 -8.7277 -0.1281 178.5398 -172.9051 6.6245 0.4914 -179.979 172.6106 -8.7205 -0.1222 178.5467 -172.9118 6.6172 0.4854 -179.9857 -0.2561 179.7294 -178.9208 1.0647 -0.473 179.7299 -179.9948 0.2082 -0.2581 179.7274 -178.9238 1.0617 -0.471 179.7314 -179.9921 0.2103 0.2657 -179.8209 -179.7197 0.1936 0.1124 -179.8011 179.9086 -0.0048 0.2639 -179.823 -179.7215 0.1915 0.114 -179.799 179.9109 -0.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 282 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 47 47 47 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= 20503 NPrTT= 105738 LenC2= 17041 LenP2D= 51849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 8.63D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00181 0.00443 0.00489 0.00658 0.00917 0.01379 0.01622 0.01630 0.01696 0.01714 0.02021 0.02027 0.02040 0.02043 0.02089 0.02090 0.02094 0.02098 0.02101 0.02105 0.02105 0.02107 0.02110 0.02112 0.02115 0.02123 0.02127 0.02133 0.02134 0.02157 0.02202 0.02242 0.03001 0.03005 0.03022 0.03281 0.03411 0.04203 0.05002 0.05057 0.06044 0.06459 0.06484 0.09754 0.09835 0.12782 0.13178 0.13339 0.15689 0.15987 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16006 0.16031 0.16064 0.21375 0.21835 0.21944 0.22000 0.22001 0.22008 0.22011 0.22076 0.22944 0.23506 0.24179 0.24683 0.24886 0.24989 0.24998 0.25000 0.25027 0.25273 0.25910 0.26613 0.31437 0.31455 0.31536 0.31790 0.32282 0.32305 0.32505 0.33351 0.34519 0.34604 0.34829 0.34837 0.34866 0.34880 0.34970 0.34977 0.34996 0.35016 0.35044 0.35045 0.35183 0.35187 0.35867 0.35894 0.37345 0.38136 0.40891 0.41734 0.41859 0.41961 0.42051 0.42862 0.43825 0.45263 0.45684 0.45697 0.45710 0.45981 0.46020 0.46536 0.46866 0.47178 0.48074 0.48285 0.50537 0.52249 0.53386 0.54878 0.59322 0.59706 0.61288 RFO step: Lambda=-7.92046414D-08. 1 2 3 0.00198920 0.00000187 0.00000000 0.00000089 0.00000010 0.00000010 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 R45 R46 R47 R48 R49 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 A73 A74 A75 A76 A77 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 D99 D100 D101 D102 D103 D104 2.61358 2.70334 2.61366 2.70335 2.80887 2.80883 2.58822 2.61369 2.54862 2.61363 2.54870 2.57879 2.57878 2.87293 2.09317 2.07972 2.87294 2.09318 2.07972 2.56058 2.08003 2.56057 2.08004 2.66880 2.66777 2.66877 2.66770 2.07117 2.07192 2.07117 2.07191 2.67176 2.06055 2.66718 2.06726 2.67173 2.06060 2.66722 2.06726 2.67173 2.07037 2.67372 2.06989 2.67177 2.07036 2.67370 2.06989 2.06970 2.06970 2.17998 2.17932 2.06976 2.10672 2.10671 1.99682 1.99686 1.98088 1.95579 1.87443 1.88771 1.92740 1.92010 1.89670 1.95576 1.87449 1.88773 1.92736 1.92013 1.89667 2.05726 2.05728 2.16865 2.15901 2.03446 2.08971 2.15906 2.03442 2.08970 1.97734 2.09410 2.21151 1.97747 2.09389 2.21158 2.17750 1.98101 2.12084 2.17698 1.98144 2.12090 2.12232 2.11770 2.04309 2.12231 2.11772 2.04308 2.06615 2.10845 2.10825 2.08228 2.07632 2.12457 2.06619 2.10849 2.10818 2.08222 2.07637 2.12458 2.11220 2.07483 2.09615 2.09771 2.08621 2.09926 2.11212 2.07492 2.09614 2.09772 2.08623 2.09924 2.08710 2.09798 2.09810 2.08715 2.09794 2.09809 -3.11125 0.05220 0.64011 -2.59457 -3.10916 0.05432 0.64499 -2.59015 -1.47172 0.64791 2.69204 1.66965 -2.49392 -0.44979 -1.47179 0.64779 2.69193 1.67003 -2.49357 -0.44943 0.04359 -3.09701 -3.09824 0.04435 3.13766 -0.00499 -3.10753 0.01041 3.13625 -0.00428 -3.10784 0.01014 3.11085 -0.00570 3.11092 -0.00559 -2.07973 1.06027 2.11457 -1.02861 0.02098 -3.12221 -2.08034 1.05971 2.11395 -1.02919 0.02039 -3.12274 -3.13583 0.01925 0.00740 -3.12071 -3.13575 0.01931 0.00742 -3.12070 3.05518 -0.11393 0.01375 3.12782 -3.06437 0.07184 -0.01248 3.12373 3.05484 -0.11412 0.01389 3.12812 -3.06401 0.07222 -0.01260 3.12363 -0.00649 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0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00055 0.00068 -0.00129 -0.00138 0.00089 0.00108 -0.00021 -0.00043 -0.00083 -0.00086 -0.00072 -0.00080 -0.00083 -0.00070 -0.00079 -0.00082 -0.00068 -0.00081 -0.00085 -0.00071 0.00006 -0.00017 0.00009 -0.00014 -0.00018 0.00007 0.00020 0.00000 0.00014 -0.00010 0.00023 0.00008 -0.00018 -0.00002 -0.00023 -0.00002 0.00005 0.00005 0.00001 0.00001 -0.00004 -0.00003 0.00008 0.00007 0.00004 0.00004 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00011 0.00008 -0.00001 0.00003 -0.00001 -0.00005 -0.00010 -0.00012 -0.00017 0.00012 0.00007 0.00013 0.00008 -0.00009 -0.00014 -0.00005 -0.00004 0.00004 0.00005 -0.00001 0.00006 0.00004 0.00011 -0.00007 -0.00005 -0.00002 0.00000 0.00000 0.00006 0.00005 0.00012 -0.00001 0.00001 -0.00002 -0.00001 0.00004 0.00002 -0.00003 -0.00005 -0.00001 0.00001 -0.00003 -0.00001 0.00005 0.00003 -0.00001 -0.00004 0.00010 0.00007 0.00011 0.00006 0.00006 0.00006 -0.00007 0.00001 -0.00004 0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00004 -0.00003 0.00004 -0.00003 0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00006 0.00006 0.00006 0.00006 0.00002 0.00001 0.00004 0.00002 0.00001 0.00003 0.00005 0.00002 0.00005 0.00001 0.00003 0.00002 0.00006 0.00000 0.00003 0.00002 0.00002 0.00002 -0.00007 -0.00027 -0.00007 0.00002 0.00005 -0.00007 -0.00005 -0.00003 -0.00003 -0.00006 0.00004 -0.00001 0.00009 -0.00002 -0.00001 -0.00009 0.00003 -0.00002 0.00010 -0.00001 -0.00005 -0.00001 0.00006 0.00013 -0.00019 0.00006 0.00012 -0.00018 0.00006 0.00003 -0.00006 0.00003 0.00007 -0.00013 0.00006 -0.00010 0.00009 0.00000 -0.00023 0.00020 0.00001 0.00014 0.00008 -0.00022 0.00014 0.00007 -0.00022 0.00002 0.00002 -0.00005 0.00001 0.00001 -0.00001 0.00003 0.00003 -0.00006 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00075 0.00081 0.00013 -0.00002 0.00091 0.00125 0.00098 0.00074 -0.00105 -0.00113 -0.00116 -0.00092 -0.00100 -0.00104 -0.00093 -0.00102 -0.00107 -0.00106 -0.00115 -0.00120 0.00061 -0.00038 0.00074 -0.00025 -0.00072 0.00034 0.00022 -0.00015 0.00070 -0.00036 0.00025 0.00018 -0.00008 0.00000 -0.00040 -0.00001 -0.00015 -0.00018 -0.00004 -0.00007 -0.00007 -0.00009 -0.00012 -0.00018 0.00001 -0.00004 -0.00003 -0.00008 -0.00004 -0.00001 -0.00001 0.00002 -0.00008 -0.00005 -0.00002 0.00001 -0.00016 -0.00035 0.00000 -0.00019 0.00016 0.00015 0.00001 0.00000 -0.00022 -0.00037 0.00002 -0.00013 0.00025 0.00022 0.00001 -0.00002 -0.00003 -0.00009 0.00016 0.00010 0.00000 0.00002 0.00002 0.00004 -0.00005 -0.00010 0.00010 0.00004 -0.00001 0.00001 0.00002 0.00004 0.00004 0.00008 0.00010 0.00014 -0.00003 -0.00006 -0.00005 -0.00009 0.00005 0.00008 0.00010 0.00014 -0.00002 -0.00005 -0.00004 -0.00007 2.61367 2.70341 2.61377 2.70341 2.80892 2.80889 2.58814 2.61371 2.54858 2.61364 2.54867 2.57878 2.57877 2.87292 2.09317 2.07968 2.87293 2.09317 2.07968 2.56055 2.08008 2.56054 2.08008 2.66881 2.66776 2.66877 2.66768 2.07123 2.07197 2.07123 2.07197 2.67178 2.06056 2.66722 2.06728 2.67174 2.06062 2.66727 2.06728 2.67178 2.07037 2.67375 2.06991 2.67182 2.07036 2.67372 2.06991 2.06972 2.06972 2.17990 2.17905 2.06969 2.10674 2.10676 1.99675 1.99681 1.98086 1.95575 1.87437 1.88775 1.92739 1.92019 1.89668 1.95574 1.87440 1.88776 1.92734 1.92023 1.89666 2.05720 2.05727 2.16871 2.15914 2.03427 2.08977 2.15918 2.03424 2.08977 1.97737 2.09404 2.21154 1.97754 2.09376 2.21164 2.17740 1.98110 2.12084 2.17674 1.98164 2.12091 2.12246 2.11778 2.04288 2.12245 2.11780 2.04286 2.06617 2.10847 2.10821 2.08229 2.07633 2.12456 2.06621 2.10852 2.10812 2.08221 2.07639 2.12457 2.11219 2.07486 2.09614 2.09771 2.08621 2.09926 2.11208 2.07496 2.09614 2.09771 2.08623 2.09924 2.08710 2.09797 2.09811 2.08716 2.09793 2.09809 -3.11050 0.05301 0.64025 -2.59459 -3.10825 0.05557 0.64597 -2.58941 -1.47276 0.64678 2.69087 1.66873 -2.49491 -0.45082 -1.47272 0.64677 2.69087 1.66897 -2.49472 -0.45063 0.04420 -3.09739 -3.09750 0.04410 3.13694 -0.00465 -3.10731 0.01026 3.13695 -0.00463 -3.10759 0.01031 3.11077 -0.00570 3.11053 -0.00560 -2.07988 1.06009 2.11453 -1.02868 0.02091 -3.12230 -2.08046 1.05954 2.11395 -1.02923 0.02036 -3.12282 -3.13587 0.01923 0.00739 -3.12069 -3.13583 0.01927 0.00740 -3.12069 3.05503 -0.11428 0.01376 3.12763 -3.06421 0.07199 -0.01247 3.12373 3.05462 -0.11449 0.01391 3.12799 -3.06377 0.07244 -0.01259 3.12362 -0.00652 3.13644 -3.12040 0.02255 0.00375 -3.14022 -3.13229 0.00692 -0.00660 3.13639 -3.12068 0.02231 0.00377 -3.14022 -3.13228 0.00691 -0.00182 -3.13971 3.13840 0.00050 0.00324 3.14113 -3.13595 0.00194 -0.00183 -3.13968 3.13835 0.00049 0.00328 3.14114 -3.13589 0.00196 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000012 0.008215 0.001989 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.596861e-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 R45 R46 R47 R48 R49 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 10 10 11 11 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 12 14 13 15 7 8 9 9 13 9 12 12 13 10 28 29 11 30 31 16 32 17 33 18 19 20 21 34 35 36 37 22 38 23 39 24 40 25 41 26 42 26 43 27 44 27 45 46 47 1.383 1.4305 1.3831 1.4306 1.4864 1.4864 1.3696 1.3831 1.3487 1.3831 1.3487 1.3646 1.3646 1.5203 1.1077 1.1005 1.5203 1.1077 1.1005 1.355 1.1007 1.355 1.1007 1.4123 1.4117 1.4123 1.4117 1.096 1.0964 1.096 1.0964 1.4138 1.0904 1.4114 1.0939 1.4138 1.0904 1.4114 1.0939 1.4138 1.0956 1.4149 1.0953 1.4138 1.0956 1.4149 1.0953 1.0952 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A73 A74 A75 A76 A77 12 13 7 7 8 9 9 12 3 3 3 10 10 28 3 3 3 11 11 30 3 3 4 7 7 16 8 8 17 1 1 5 2 2 4 1 1 18 2 2 20 10 10 34 11 11 36 14 14 22 14 14 23 15 15 24 15 15 25 18 18 26 19 19 26 20 20 27 21 21 27 22 22 23 24 24 25 1 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 14 15 8 9 9 13 12 13 10 28 29 28 29 29 11 30 31 30 31 31 4 5 5 16 32 32 17 33 33 5 6 6 4 6 6 18 19 19 20 21 21 34 35 35 36 37 37 22 38 38 23 39 39 24 40 40 25 41 41 26 42 42 26 43 43 27 44 44 27 45 45 23 46 46 25 47 47 124.9035 124.8657 118.5884 120.7061 120.7056 114.4092 114.4117 113.4963 112.0582 107.397 108.158 110.4321 110.0136 108.6729 112.0565 107.4001 108.1591 110.4294 110.0152 108.6715 117.8721 117.8737 124.2542 123.7023 116.5661 119.7316 123.7049 116.5638 119.7312 113.2932 119.9829 126.7104 113.3007 119.9713 126.7144 124.7615 113.5036 121.5154 124.7316 113.5281 121.5185 121.5998 121.3353 117.0607 121.5994 121.3366 117.0598 118.3816 120.8053 120.794 119.3059 118.9645 121.7289 118.3837 120.8073 120.7901 119.3025 118.9675 121.7292 121.0204 118.8791 120.1005 120.1901 119.5311 120.2786 121.0155 118.8842 120.1003 120.1903 119.5319 120.2777 119.5821 120.2054 120.2122 119.585 120.2032 120.2115 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D98 D99 D100 D101 D102 D103 14 14 12 12 15 15 13 13 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 13 13 9 9 12 12 9 9 13 13 12 12 3 3 28 28 29 29 3 3 30 30 31 31 7 7 32 32 8 8 33 33 1 1 19 19 1 1 18 18 2 2 21 21 2 2 20 20 14 14 38 38 14 14 39 39 15 15 40 40 15 15 41 41 18 18 42 42 19 19 43 43 20 20 44 44 21 21 45 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 12 12 14 14 13 13 15 15 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 13 13 9 9 12 12 12 12 13 13 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 5 6 18 19 4 6 20 21 10 28 29 10 28 29 11 30 31 11 30 31 4 5 4 5 3 5 2 6 3 4 1 6 1 5 2 4 16 32 16 32 16 32 17 33 17 33 17 33 34 35 34 35 36 37 36 37 22 38 22 38 23 39 23 39 24 40 24 40 25 41 25 41 26 42 26 42 26 43 26 43 27 44 27 44 27 45 27 45 23 46 23 46 22 46 22 46 25 47 25 47 24 47 24 -178.2614 2.991 36.6758 -148.658 -178.1419 3.1124 36.9554 -148.4047 -84.3232 37.1222 154.2423 95.6637 -142.8909 -25.7708 -84.3274 37.1158 154.2364 95.6857 -142.8711 -25.7504 2.4976 -177.4454 -177.5158 2.5412 179.7748 -0.2862 -178.0482 0.5963 179.6938 -0.2452 -178.0661 0.5807 178.2384 -0.3266 178.2428 -0.3201 -119.1597 60.7491 121.1562 -58.9349 1.2019 -178.8893 -119.1947 60.7172 121.1202 -58.968 1.1682 -178.9199 -179.6697 1.1028 0.4242 -178.8033 -179.6654 1.1065 0.4254 -178.8027 175.0491 -6.5279 0.7881 179.211 -175.5755 4.1163 -0.715 178.9767 175.0297 -6.5383 0.796 179.2279 -175.555 4.1378 -0.7219 178.9709 -0.3718 179.7097 -178.7949 1.2866 0.2149 -179.923 -179.468 0.3941 -0.3755 179.7078 -178.8077 1.2755 0.2165 -179.9223 -179.4675 0.3937 -0.1063 -179.8967 179.8112 0.0208 0.1869 179.9773 -179.6741 0.1163 -0.1076 -179.8953 179.8081 0.0205 0.1893 179.977 -179.6709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 340.25029999999975 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.25029999999975 AuxInfo=1/0/N:16,17,10,11,26,27,22,23,24,25,18,19,20,21,7,8,14,15,9,12,13,5,4,6,3,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(20,21)(22,23)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,24.2/rA:47OONN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s3s4s5;s7;s8;s1s5s6;s2s4s6;s1;s2;s10;s11;s14;s14;s15;s15;s18;s19;s20;s21;s22s23;s24s25;s7;s7;s8;s8;s10;s11;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.751991 0.000000 4.639463 4.639587 0.000000 4.101799 2.282004 2.357977 0.000000 2.281902 4.101798 2.357967 2.445265 0.000000 2.379373 2.379270 4.110710 2.425214 2.425212 0.000000 5.986914 4.870717 1.486387 2.776312 3.735221 5.034584 0.000000 4.870576 5.987052 1.486369 3.735242 2.776328 5.034622 2.555977 0.000000 3.533410 3.533495 1.369625 1.383106 1.383072 2.741086 2.482802 2.482780 0.000000 6.684620 5.426091 2.493573 3.535228 4.526708 5.721025 1.520288 3.315106 3.361395 0.000000 5.427206 6.685796 2.493536 4.527297 3.535960 5.722291 3.315119 1.520292 3.361538 4.403720 0.000000 1.383044 3.571748 3.550858 2.720316 1.348713 1.364635 4.778636 4.124172 2.296474 5.514043 4.794648 0.000000 3.571784 1.383089 3.550813 1.348672 2.720263 1.364632 4.124100 4.778617 2.296436 4.793440 5.515026 2.282400 0.000000 1.430546 5.153819 5.985124 5.090343 3.646399 2.884230 7.267221 6.296477 4.785799 7.938455 6.807459 2.494687 4.242544 0.000000 5.152902 1.430552 5.984898 3.646227 5.089669 2.883317 6.296465 7.266926 4.785434 6.805542 7.939867 4.241673 2.494302 5.158235 0.000000 7.300598 5.239518 3.562681 3.822579 5.303479 5.995213 2.536410 4.584846 4.085049 1.354998 5.688759 6.064710 4.920763 8.425937 6.535601 0.000000 5.241734 7.302618 3.562899 5.304667 3.824003 5.997499 4.585047 2.536443 4.085637 5.688836 1.354995 4.922939 6.066540 6.538845 8.428398 6.955318 0.000000 2.518882 4.833371 6.607464 5.307386 4.397426 2.938986 7.755402 7.124835 5.313657 8.524871 7.526211 3.112123 4.232231 1.412267 4.531896 8.895418 7.289189 0.000000 2.377023 6.416067 6.944684 6.280352 4.608419 4.161564 8.287694 7.059949 5.846065 8.832525 7.622255 3.636840 5.498750 1.411725 6.361495 9.345108 7.246833 2.464107 0.000000 4.835232 2.518532 6.606196 4.396475 5.307522 2.940456 7.122744 7.754370 5.313055 7.520524 8.526828 4.233256 3.112136 4.535513 1.412253 7.281079 8.899574 3.893336 5.552602 0.000000 6.412362 2.377331 6.945192 4.608824 6.278532 4.158587 7.061920 8.287744 5.845619 7.623598 8.833450 5.495882 3.635945 6.358087 1.411689 7.247950 9.346092 5.545169 7.588110 2.464101 0.000000 3.775060 5.910053 8.014776 6.648582 5.786854 4.246448 9.152806 8.510086 6.714676 9.884667 8.895759 4.498438 5.497438 2.427275 5.330104 10.195999 8.583160 1.413834 2.822608 4.468155 6.193124 0.000000 3.687919 7.254926 8.294041 7.444476 5.949998 5.165793 9.605404 8.457202 7.142038 10.150100 8.977056 4.877047 6.518178 2.436312 6.944902 10.588702 8.548030 2.840971 1.411410 5.963942 8.063661 2.444543 0.000000 5.910476 3.774849 8.013516 5.786006 6.648050 4.246692 8.508357 9.151596 6.713867 8.890367 9.886618 5.497371 4.498164 5.331916 2.427275 8.575449 10.200061 4.465940 6.199152 1.413817 2.822680 4.620099 6.304425 0.000000 7.250827 3.688122 8.294269 5.950191 7.442413 5.162804 8.458855 9.605148 7.141381 8.977586 10.151195 6.515092 4.876131 6.940891 2.436258 8.548093 10.590043 5.955445 8.063261 2.840932 1.411432 6.297013 8.308072 2.444585 0.000000 4.236958 7.040244 8.768958 7.607553 6.449992 5.204889 9.995810 9.106204 7.519737 10.629267 9.551082 5.229569 6.522042 2.813925 6.498800 10.978975 9.152071 2.461310 2.449974 5.491299 7.445705 1.413818 1.414872 5.586231 7.506888 0.000000 7.037857 4.236917 8.768359 6.449607 7.606018 5.203178 9.106130 9.994953 7.518889 9.548499 10.630799 6.520105 5.228872 6.496902 2.813852 9.148040 10.981699 5.484903 7.447764 2.461253 2.449984 5.581196 7.509774 1.413837 1.414860 6.650952 0.000000 6.684718 5.792860 2.102565 3.716419 4.413779 5.908446 1.107660 2.648700 3.290026 2.171157 2.970920 5.549700 5.049091 8.007045 7.217227 3.260093 4.299209 8.503028 9.021177 8.099146 7.899348 9.912879 10.357851 9.475632 9.307522 10.763264 10.022079 0.000000 6.069293 4.132863 2.107156 2.331567 3.945674 4.728880 1.100539 3.422003 2.580086 2.160487 4.008247 4.755973 3.626767 7.233035 5.559002 2.650534 5.182495 7.525366 8.371676 6.534141 6.178976 8.896170 9.618189 7.875458 7.587024 9.855930 8.341738 1.794066 0.000000 5.792186 6.684444 2.102594 4.413568 3.716143 5.907970 2.648715 1.107664 3.289966 2.970935 2.171129 5.048689 5.549264 7.216385 8.006101 4.299129 3.259898 8.099987 7.896710 8.500316 9.021416 9.476029 9.304966 9.910023 10.357562 10.020972 10.761534 2.599368 3.698799 0.000000 4.132246 6.069060 2.107156 3.945511 2.331288 4.728494 3.422002 1.100541 2.580006 4.008213 2.160512 3.626406 4.755621 5.558189 7.232036 5.182156 2.650612 6.535144 6.176163 7.523851 8.370587 7.875927 7.584378 8.894187 9.616626 8.340631 9.853937 3.698785 4.206965 1.794055 0.000000 6.956017 6.328782 2.854895 4.338875 4.828577 6.328634 2.240449 3.186788 3.876550 1.100706 4.356170 5.924876 5.564065 8.264729 7.684360 2.127654 5.612970 9.002389 9.025628 8.282475 8.589609 10.359151 10.380050 9.664689 9.927385 10.990351 10.415927 2.597760 3.127710 2.514257 3.806525 0.000000 6.329832 6.957086 2.854590 4.828911 4.339386 6.329780 3.186556 2.240426 3.876380 4.356067 1.100707 5.565131 5.925699 7.686469 8.266343 5.612871 2.127649 8.288527 8.588582 9.004394 9.027124 9.670670 9.927298 10.361413 10.381895 10.419077 10.992507 2.514064 3.806212 2.597886 3.127716 4.388940 0.000000 8.006596 6.025616 4.467915 4.756572 6.102999 6.771605 3.538529 5.338008 4.983864 2.143268 6.529616 6.834973 5.756755 9.102036 7.234672 1.096014 7.792091 9.630536 9.924586 7.875876 7.961786 10.891995 11.151961 9.123577 9.197501 11.599160 9.728266 4.184533 3.744476 4.900048 5.851299 2.475283 6.487790 0.000000 7.318888 4.556890 3.848115 3.502463 5.414138 5.706529 2.788228 5.093142 4.119711 2.140871 6.080678 6.004647 4.492478 8.345466 5.819279 1.096411 7.312712 8.643795 9.368713 6.692589 6.385972 9.913594 10.548013 7.934053 7.680098 10.798616 8.376933 3.565223 2.442012 5.004989 5.699110 3.112320 5.954582 1.869956 0.000000 6.028404 8.009096 4.468078 6.104352 4.758137 6.774420 5.338167 3.538550 4.984442 6.529663 2.143262 5.759349 6.837205 7.238959 9.105407 7.792115 1.096014 7.885991 7.961171 9.636241 9.926134 9.133523 9.198239 10.897837 11.154175 9.733911 11.603332 4.900089 5.851602 4.184349 3.744553 6.487811 2.475268 8.662844 8.098406 0.000000 4.559350 7.321002 3.848546 5.415531 3.504158 5.708972 5.093503 2.788304 4.120597 6.080855 2.140881 4.494872 6.006627 5.822438 8.347749 7.312760 1.096410 6.700400 6.384516 8.648008 9.369151 7.941233 7.679565 9.917449 10.548634 8.380434 10.800767 5.005171 5.699677 3.564963 2.442136 5.954783 3.112324 8.098395 7.693745 1.869946 0.000000 2.799080 4.038345 6.184129 4.681209 4.174433 2.437017 7.212698 6.859605 4.870759 8.073125 7.194896 2.919803 3.561681 2.181908 3.753007 8.400777 7.059470 1.090395 3.451996 3.389836 4.665867 2.183204 3.931245 4.062331 5.172513 3.450828 4.913557 7.943672 6.860135 7.861099 6.425218 8.656994 7.845856 9.202251 8.049632 7.614316 6.621589 0.000000 2.538199 6.896650 6.772996 6.443096 4.525313 4.593640 8.161641 6.703605 5.819544 8.612459 7.330132 3.816469 5.850540 2.164588 7.013557 9.202698 6.937861 3.442493 1.093946 6.260002 8.309009 3.916159 2.193806 7.018105 8.883424 3.452166 8.310270 8.862668 8.387052 7.452808 5.727592 8.674276 8.355685 9.721566 9.354087 7.706003 6.000657 4.338779 0.000000 4.044251 2.798551 6.182149 4.172949 4.682690 2.441904 6.855828 7.211309 4.870225 7.186370 8.075517 3.565538 2.920417 3.761898 2.181938 7.047784 8.406295 3.395672 4.678288 1.090420 3.452016 4.070198 5.185994 2.183167 3.931234 4.925135 3.450789 7.858773 6.422633 7.939797 6.858674 7.836916 8.659105 7.600064 6.610357 9.209584 8.055641 3.130664 5.302974 0.000000 6.891826 2.538755 6.774320 4.526334 6.440917 4.589896 6.707327 8.162271 5.819329 7.334587 8.612939 5.846911 3.815465 7.008836 2.164588 6.943139 9.202387 6.251578 8.307364 3.442498 1.093946 7.010822 8.881985 3.916231 2.193829 8.306496 3.452175 7.456867 5.732030 8.864265 8.386410 8.359820 8.675407 7.711412 6.006439 9.721266 9.353171 5.290231 8.980186 4.338813 0.000000 4.674656 6.061562 8.640632 7.090437 6.517630 4.749674 9.686395 9.240973 7.317468 10.466572 9.565518 5.215947 5.869617 3.417978 5.289316 10.705702 9.278343 2.166899 3.918186 4.473439 5.927325 1.095591 3.439460 4.357787 5.836007 2.180108 5.097026 10.440433 9.319453 10.229838 8.690494 11.024758 10.265325 11.430387 10.322622 9.767200 8.714300 2.501389 5.011658 4.332677 6.757902 0.000000 4.547358 8.260350 9.095407 8.378977 6.771940 6.159720 10.435114 9.151782 8.003263 10.907504 9.697038 5.788150 7.500555 3.428121 7.952491 11.362366 9.217575 3.936293 2.171604 6.912313 9.087403 3.440251 1.095341 7.193231 9.291185 2.182759 8.421108 11.180486 10.516639 9.944168 8.213714 11.057854 10.689659 11.866790 11.385309 9.871680 8.283597 5.026569 2.526715 6.095218 9.928441 4.349509 0.000000 6.063735 4.674376 8.638881 6.516499 7.090424 4.751048 9.238193 9.684828 7.316613 9.558153 10.468862 5.870636 5.215896 5.293534 3.418003 9.268106 10.710781 4.474045 5.936164 2.166937 3.918255 4.361219 5.846996 1.095588 3.439484 5.105950 2.180120 10.228549 8.689136 10.436621 9.317253 10.257187 11.027261 9.754096 8.704799 11.437632 10.327658 4.327708 6.767695 2.501401 5.011727 4.124970 6.634775 0.000000 8.254978 4.547679 9.096084 6.772441 8.376441 6.156007 9.154555 10.435121 8.002640 9.699448 10.908363 7.496650 5.787106 7.946875 3.428079 9.220152 11.362881 6.902184 9.085196 3.936253 2.171632 7.183723 9.289115 3.440278 1.095340 8.415960 2.182737 9.947774 8.217434 11.180946 10.515116 10.691610 11.059660 9.873864 8.286737 11.867924 11.384912 6.080609 9.928215 5.026558 2.526756 6.621533 10.274285 4.349509 0.000000 5.331534 7.922552 9.856693 8.635757 7.543073 6.217936 11.068683 10.200552 8.597181 11.691640 10.629042 6.312343 7.506417 3.909158 7.249902 12.003316 10.198557 3.451423 3.442838 6.175273 8.094191 2.180940 2.181963 6.044078 7.985291 1.095239 7.018354 11.842775 10.901525 11.114056 9.429078 12.061887 11.493199 12.606379 11.795800 10.748117 9.416359 4.353854 4.362246 5.696285 8.997970 2.514292 2.518278 5.436875 8.833827 0.000000 7.919851 5.331497 9.856022 7.542662 8.634048 6.216123 10.200478 11.067700 8.596245 10.626308 11.693219 7.504285 6.311612 7.247548 3.909087 10.194351 12.006124 6.168415 8.095789 3.451366 3.442846 6.038239 7.987708 2.180936 2.181945 7.017672 1.095239 11.115247 9.430265 11.840856 10.899296 11.489794 12.064204 10.742148 9.412800 12.610785 11.797926 5.684676 9.001388 4.353809 4.362251 5.426833 8.838679 2.514272 2.518238 7.225032 0.000000 0.2172226 0.1273858 0.0871544 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= 296 298 298 298 298 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 20503 NPrTT= 105738 LenC2= 16803 LenP2D= 50890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 9.22D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 293 293 294 296 298 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1179.59424802580 -1179.67663108134 -0.082383055541 -1179.98698778384 -0.310356702496 -1179.99956646912 -0.012578685285 -1180.05555771528 -0.055991246158 -1180.05819281563 -0.002635100348 -1180.05855359038 -0.000360774748 -1180.05859984056 -0.000046250182 -1180.05860959806 -0.000009757498 -1180.05882643491 -0.000216836846 -1180.05884049729 -0.000014062381 -1180.05883688119 0.000003616097 -1180.05884086536 -0.000003984173 -1180.05884102476 -0.000000159393 -1180.05884102678 -0.000000002024 -1180.05884102686 -0.000000000079 -1180.05884102692 -0.000000000065 -1180.05884103 17 1.174977480442e+03 -7.384340059727e+03 2.711452550347e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 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. 8.22584019e-02 -3.51261647e-04 -1.02907042e-04 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 8 8 7 7 7 7 6 6 6 6 6 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 1 1 1 0.004143143 0.003015745 0.000054248 0.004185211 -0.003054730 -0.000053983 0.000980067 0.000014370 -0.000036905 -0.000828511 0.011628446 0.003903345 -0.000876868 -0.011633138 -0.003901834 -0.007772476 0.000004264 -0.000010370 0.006042436 -0.001533448 -0.015854428 0.006034152 0.001484680 0.015895754 0.019764201 -0.000039353 0.000023274 -0.012121182 0.012254455 -0.011929056 -0.012209454 -0.012193960 0.011910363 -0.026761129 -0.023496544 -0.009176957 -0.026686266 0.023642020 0.009166541 -0.009124467 0.005376090 0.007383002 -0.009213973 -0.005335943 -0.007397093 0.013898673 -0.019987082 0.010103968 0.014009450 0.019911775 -0.010098910 -0.002953891 -0.002371822 -0.007160391 0.000564679 0.000571900 -0.000243795 -0.002927247 0.002378905 0.007159977 0.000591287 -0.000579145 0.000244438 0.005942108 -0.002648689 -0.007498271 0.005465950 0.003715471 0.010136073 0.005939626 0.002627297 0.007505137 0.005447828 -0.003741009 -0.010134466 0.010710669 0.002376771 0.001200880 0.010709188 -0.002416479 -0.001187078 0.003458832 0.001586256 0.003785657 -0.002303172 0.008632010 0.009963596 0.003464875 -0.001585247 -0.003781776 -0.002328605 -0.008627774 -0.009958438 -0.005598116 -0.001105028 0.006567527 -0.005583251 0.001133748 -0.006570600 -0.006465400 -0.003168316 0.010618209 0.004848302 0.001599418 -0.007325888 -0.006447150 0.003195974 -0.010622996 0.004831724 -0.001618467 0.007321385 -0.000735336 0.000071874 -0.000862762 -0.003359547 0.000774556 0.001418321 -0.000738013 -0.000065686 0.000858572 -0.003363696 -0.000758337 -0.001422586 0.002160716 -0.000821945 -0.002842009 0.001806699 0.001663114 0.003325349 0.002160505 0.000813600 0.002843648 0.001804860 -0.001671447 -0.003322901 0.004720203 0.001150705 0.000263653 0.004712361 -0.001169855 -0.000259426 0.026761129 0.007882297 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1180.07369180606 -1180.07371038578 -0.000018579727 -1180.07371022476 0.000000161019 -1180.07371047673 -0.000000251964 -1180.07371049434 -0.000000017609 -1180.07371049832 -0.000000003982 -1180.07371049862 -0.000000000297 -1180.07371049867 -0.000000000055 -1180.07371050 8 1.174352114519e+03 -7.312446249821e+03 2.675725075876e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V -18.816946 -18.816942 -14.044587 -14.009779 -14.004951 -14.004938 -10.038706 -10.038697 -10.017252 -9.972884 -9.972857 -9.941086 -9.941073 -9.912800 -9.912798 -9.912103 -9.912050 -9.910964 -9.910891 -9.910337 -9.910281 -9.908463 -9.908336 -9.908255 -9.908194 -9.899547 -9.899545 -1.017896 -1.006454 -0.943256 -0.886035 -0.832837 -0.820226 -0.780563 -0.778512 -0.725873 -0.711416 -0.690922 -0.690366 -0.681489 -0.680517 -0.648170 -0.642213 -0.616819 -0.599126 -0.557247 -0.556892 -0.546295 -0.540541 -0.529046 -0.512753 -0.509820 -0.494856 -0.487834 -0.467612 -0.449578 -0.445727 -0.440676 -0.423641 -0.422928 -0.418265 -0.409144 -0.407671 -0.398351 -0.396295 -0.393486 -0.384879 -0.381102 -0.378817 -0.378100 -0.358998 -0.352696 -0.346656 -0.337870 -0.332285 -0.330693 -0.325584 -0.323514 -0.318208 -0.317133 -0.310964 -0.309734 -0.302018 -0.298650 -0.272750 -0.259832 -0.240464 -0.237770 -0.234836 -0.228598 -0.222370 -0.219610 -0.212589 -0.208709 -0.204989 -0.066096 -0.057456 -0.042321 -0.038999 -0.037972 -0.030766 -0.030474 -0.024672 0.060257 0.061023 0.069908 0.088510 0.092681 0.094403 0.096436 0.102165 0.105245 0.107913 0.117058 0.121604 0.125467 0.128124 0.130182 0.135547 0.135736 0.140451 0.147911 0.149885 0.151812 0.152221 0.158265 0.160075 0.166767 0.171015 0.173735 0.184331 0.192249 0.194270 0.206565 0.209712 0.212451 0.212903 0.215680 0.225669 0.232664 0.238686 0.247920 0.251511 0.259821 0.260999 0.265202 0.268392 0.269111 0.270995 0.276317 0.286106 0.289038 0.291185 0.298637 0.300466 0.304378 0.312389 0.313070 0.317438 0.327775 0.330333 0.337988 0.339701 0.341328 0.344241 0.349719 0.351268 0.352445 0.356778 0.362918 0.367964 0.370950 0.372341 0.377304 0.381186 0.381620 0.386129 0.388230 0.391805 0.395159 0.396615 0.399446 0.407927 0.415813 0.419899 0.420892 0.427780 0.428711 0.435730 0.437223 0.440623 0.449930 0.454512 0.465166 0.469191 0.478120 0.487688 0.490110 0.499194 0.500179 0.516820 0.540632 0.553946 0.556854 0.568163 0.572158 0.581420 0.585365 0.589404 0.597119 0.606945 0.613146 0.615015 0.625319 0.645589 0.647429 0.648360 0.663261 0.672028 0.676039 0.685581 0.708399 0.710108 0.721678 0.728251 0.749368 0.753025 0.756797 0.781835 0.789885 0.810564 0.815157 0.825340 0.846956 0.868239 0.892497 0.893237 0.902902 0.912625 0.914047 0.921611 0.927526 0.931734 0.954799 0.959533 0.964990 0.971315 0.977327 0.979005 0.998624 1.003486 1.023924 1.027620 1.047741 1.048431 1.090939 1.098011 1.117385 1.127179 1.128097 1.142501 1.159156 1.176306 1.177165 1.183426 1.189780 1.250238 1.270134 1.285489 1.296130 1.311842 1.339821 1.353941 1.359744 1.370378 1.429569 1.432090 1.489922 1.498390 1.508976 1.518054 1.734059 1.754695 22.267836 22.294423 22.368789 22.396541 22.422951 22.444861 22.459366 22.515094 22.518907 22.549792 22.560860 22.569406 22.621610 22.625811 22.630305 22.664412 22.664558 22.685608 22.689483 22.763269 22.769245 31.482189 31.515061 31.534847 31.572138 41.527090 41.528838 29.114902 29.114901 22.045947 22.044662 22.043916 22.045133 15.956864 15.957531 15.957053 15.957442 15.957490 15.956941 15.958025 15.956821 15.956996 15.956167 15.956171 15.955929 15.955928 15.954649 15.954653 15.954392 15.954365 15.956284 15.956304 15.956823 15.956823 2.371632 2.555754 1.995670 1.952257 2.132886 2.103223 1.551976 1.583896 1.514724 1.630577 1.742828 1.777138 1.617206 1.638010 1.705497 1.592539 1.908232 1.771037 1.507489 1.535832 1.775228 1.702057 1.490138 1.382371 1.490985 1.301888 1.518291 1.422130 1.301738 1.289040 1.285124 1.221683 1.349662 1.449190 1.412570 1.223991 1.395987 1.290969 1.344537 1.453967 1.211881 1.351697 1.192053 1.407882 1.317400 1.738216 1.336640 1.337966 1.641072 1.326590 1.295079 1.577746 1.352587 1.273143 1.543747 1.605483 1.773703 1.868538 1.694796 1.193819 1.158698 1.250497 1.160742 1.751036 1.926387 1.593292 1.676614 1.835688 1.901655 1.851736 1.384284 1.410650 1.346821 1.530925 1.732299 1.651256 2.596329 2.286354 2.345131 1.140149 1.809936 1.364503 1.671542 1.821356 1.160470 1.653735 1.050764 1.606010 1.469331 1.229130 1.149144 1.167093 1.404478 1.217255 1.717694 1.306040 1.428187 1.314807 1.321027 1.293502 1.960426 1.584693 1.280511 1.242931 2.168270 1.450991 1.422106 1.328415 1.573725 1.302461 1.102200 1.191682 1.685346 1.396902 1.462616 1.452987 1.230872 1.268176 1.464452 1.692772 1.673346 1.415822 1.326199 1.505297 1.932206 1.359984 1.450698 1.274491 1.976298 1.318391 1.337840 1.334351 1.506941 1.737974 1.764935 1.222416 1.464903 1.624186 1.860872 1.777748 1.871289 1.869836 1.692456 1.691379 1.966761 1.504050 1.691548 1.668316 1.623910 1.567095 1.650650 1.741843 1.434366 1.992356 2.058478 1.899241 1.816906 1.885964 1.880360 2.208380 2.521828 2.237721 2.256130 2.019761 1.882227 2.144119 1.828539 1.667898 1.727150 2.825057 1.742186 1.900037 2.794956 2.317322 3.258744 1.952707 2.349243 2.748380 2.086751 2.329084 2.321097 2.814226 2.219900 1.817917 2.680600 3.135768 2.410300 2.040584 2.206803 2.175237 2.214178 1.811318 2.236659 2.437235 2.911493 2.803648 2.353395 2.412068 2.271415 2.463766 2.622740 2.453575 2.292149 2.587754 2.590289 2.531576 2.679994 2.792907 2.727905 2.746825 2.877424 2.860537 2.855937 2.762482 2.910127 2.775499 2.842484 2.796612 2.843780 2.846725 2.860032 2.894835 2.834712 2.827845 2.658990 3.032367 2.715400 2.920616 2.872565 2.819029 2.621043 2.628321 2.641540 2.611459 2.855926 2.541729 2.585835 2.612800 2.756886 2.653305 2.695197 2.938649 2.775368 2.807757 2.774958 3.330905 3.242690 3.541147 4.023388 2.920165 2.915013 3.028863 3.874658 4.222826 5.387112 5.349070 57.407945 57.407017 57.396834 57.397029 57.391854 57.398468 57.399401 57.406309 57.405865 57.405727 57.406636 57.393720 57.402083 57.393229 57.393043 57.395995 57.395759 57.392773 57.395713 57.381345 57.382043 80.076010 80.072493 80.073013 80.067555 105.843290 105.844362 1.174352114519D+03 PT9669.100S 2018-04-20T22:08:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O N N N N C C C C C 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 H H H -0.242022 -0.242020 -0.092911 -0.095492 -0.095509 -0.155861 -0.464813 -0.464799 0.100671 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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 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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 O O N N N N C C C C C 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 H H H -0.258301 -0.258384 -0.117390 -0.071853 -0.071935 -0.154056 -0.451345 -0.451394 0.099260 -0.013916 -0.013862 0.042026 0.041830 0.380489 0.380892 -0.555987 -0.556023 -0.308852 -0.389677 -0.309231 -0.389555 -0.216716 -0.199111 -0.216545 -0.199071 -0.249741 -0.249706 0.214335 0.265019 0.214340 0.265071 0.213402 0.213401 0.215571 0.231677 0.215573 0.231656 0.288196 0.260788 0.287678 0.260774 0.230065 0.230533 0.230076 0.230546 0.229713 0.229740 0.00000 -1.14177426e-01 -9.46829851e-04 1.70357166e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2902 -0.0024 0.0043 0.2903 -125.4433 -157.6306 -149.7199 -0.0996 0.0175 5.4568 18.8213 -13.3660 -5.4554 -0.0996 0.0175 5.4568 34.9957 -0.2040 0.4415 30.5766 -0.1962 0.3414 6.2191 -0.2209 0.2165 43.0731 -9352.2097 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0.000003180 0.000005296 -0.000002655 -0.000002610 340.25029999999975 AuxInfo=1/0/N:16,17,10,11,26,27,22,23,24,25,18,19,20,21,7,8,14,15,9,12,13,5,4,6,3,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(20,21)(22,23)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,24.2/rA:47OONN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s3s4s5;s7;s8;s1s5s6;s2s4s6;s1;s2;s10;s11;s14;s14;s15;s15;s18;s19;s20;s21;s22s23;s24s25;s7;s7;s8;s8;s10;s11;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000298160 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C21H20N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.25029999999975 0 1 AuxInfo=1/0/N:16,17,10,11,26,27,22,23,24,25,18,19,20,21,7,8,14,15,9,12,13,5,4,6,3,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(20,21)(22,23)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,24.2/rA:47OONN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s3s4s5;s7;s8;s1s5s6;s2s4s6;s1;s2;s10;s11;s14;s14;s15;s15;s18;s19;s20;s21;s22s23;s24s25;s7;s7;s8;s8;s10;s11;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25090.inp" -scrdir="/scratch/" chk=000298160-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 000298160 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 16 16 14 14 14 14 12 12 12 12 12 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 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000167 0.000038 0.099697 0.024868 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.713287e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2282.2953575621 310 728 310 95 95 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 47 47 47 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 0 0 0 0 340.25029999999975 AuxInfo=1/0/N:16,17,10,11,26,27,22,23,24,25,18,19,20,21,7,8,14,15,9,12,13,5,4,6,3,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(20,21)(22,23)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,24.2/rA:47OONN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s3s4s5;s7;s8;s1s5s6;s2s4s6;s1;s2;s10;s11;s14;s14;s15;s15;s18;s19;s20;s21;s22s23;s24s25;s7;s7;s8;s8;s10;s11;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.751991 0.000000 4.639462 4.639586 0.000000 4.101800 2.282004 2.357977 0.000000 2.281902 4.101798 2.357967 2.445266 0.000000 2.379372 2.379270 4.110710 2.425215 2.425211 0.000000 5.986914 4.870716 1.486387 2.776311 3.735221 5.034584 0.000000 4.870577 5.987052 1.486369 3.735242 2.776329 5.034622 2.555977 0.000000 3.533410 3.533495 1.369625 1.383106 1.383072 2.741086 2.482803 2.482781 0.000000 6.684621 5.426091 2.493573 3.535227 4.526708 5.721025 1.520288 3.315106 3.361395 0.000000 5.427206 6.685796 2.493536 4.527297 3.535960 5.722291 3.315118 1.520292 3.361539 4.403719 0.000000 1.383045 3.571749 3.550857 2.720317 1.348713 1.364635 4.778635 4.124172 2.296473 5.514043 4.794648 0.000000 3.571784 1.383089 3.550813 1.348673 2.720262 1.364632 4.124100 4.778617 2.296436 4.793441 5.515026 2.282399 0.000000 1.430546 5.153819 5.985124 5.090344 3.646399 2.884230 7.267221 6.296478 4.785799 7.938455 6.807460 2.494687 4.242543 0.000000 5.152902 1.430552 5.984898 3.646227 5.089669 2.883317 6.296465 7.266926 4.785433 6.805542 7.939866 4.241672 2.494302 5.158234 0.000000 7.300598 5.239518 3.562681 3.822579 5.303480 5.995214 2.536410 4.584846 4.085049 1.354998 5.688759 6.064710 4.920763 8.425937 6.535602 0.000000 5.241735 7.302618 3.562900 5.304667 3.824003 5.997500 4.585047 2.536443 4.085637 5.688836 1.354996 4.922940 6.066540 6.538846 8.428398 6.955318 0.000000 2.518882 4.833371 6.607463 5.307386 4.397425 2.938985 7.755401 7.124835 5.313656 8.524871 7.526210 3.112122 4.232230 1.412266 4.531896 8.895418 7.289190 0.000000 2.377022 6.416067 6.944684 6.280352 4.608419 4.161564 8.287694 7.059950 5.846065 8.832526 7.622255 3.636840 5.498749 1.411725 6.361495 9.345108 7.246833 2.464107 0.000000 4.835232 2.518532 6.606196 4.396476 5.307522 2.940456 7.122745 7.754370 5.313054 7.520524 8.526828 4.233256 3.112136 4.535512 1.412253 7.281079 8.899575 3.893337 5.552602 0.000000 6.412362 2.377331 6.945192 4.608824 6.278532 4.158588 7.061920 8.287744 5.845618 7.623598 8.833450 5.495882 3.635946 6.358087 1.411689 7.247950 9.346092 5.545170 7.588110 2.464102 0.000000 3.775060 5.910054 8.014776 6.648582 5.786853 4.246448 9.152806 8.510086 6.714675 9.884667 8.895759 4.498438 5.497437 2.427274 5.330103 10.195999 8.583161 1.413834 2.822607 4.468155 6.193124 0.000000 3.687919 7.254926 8.294041 7.444476 5.949998 5.165792 9.605403 8.457202 7.142037 10.150100 8.977056 4.877047 6.518178 2.436312 6.944901 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8.894187 9.616626 8.340631 9.853936 3.698785 4.206965 1.794055 0.000000 6.956017 6.328782 2.854895 4.338875 4.828578 6.328633 2.240449 3.186788 3.876550 1.100706 4.356170 5.924876 5.564065 8.264729 7.684360 2.127654 5.612971 9.002389 9.025628 8.282475 8.589609 10.359150 10.380049 9.664689 9.927385 10.990351 10.415926 2.597761 3.127710 2.514258 3.806525 0.000000 6.329832 6.957086 2.854590 4.828911 4.339386 6.329780 3.186556 2.240426 3.876381 4.356067 1.100707 5.565131 5.925699 7.686468 8.266343 5.612871 2.127648 8.288526 8.588582 9.004394 9.027123 9.670669 9.927298 10.361414 10.381895 10.419076 10.992506 2.514063 3.806212 2.597886 3.127716 4.388940 0.000000 8.006596 6.025616 4.467915 4.756572 6.102999 6.771605 3.538529 5.338007 4.983864 2.143268 6.529616 6.834972 5.756755 9.102036 7.234672 1.096015 7.792091 9.630535 9.924586 7.875876 7.961786 10.891995 11.151961 9.123577 9.197501 11.599160 9.728266 4.184534 3.744476 4.900048 5.851298 2.475283 6.487791 0.000000 7.318888 4.556889 3.848116 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2.437016 7.212698 6.859605 4.870758 8.073125 7.194895 2.919802 3.561680 2.181907 3.753007 8.400777 7.059470 1.090395 3.451995 3.389837 4.665868 2.183204 3.931245 4.062332 5.172514 3.450827 4.913557 7.943672 6.860135 7.861098 6.425217 8.656994 7.845855 9.202251 8.049632 7.614315 6.621589 0.000000 2.538199 6.896651 6.772995 6.443097 4.525312 4.593640 8.161641 6.703605 5.819544 8.612459 7.330131 3.816469 5.850540 2.164589 7.013557 9.202698 6.937861 3.442493 1.093947 6.260003 8.309010 3.916159 2.193806 7.018106 8.883425 3.452167 8.310270 8.862668 8.387053 7.452808 5.727591 8.674276 8.355685 9.721566 9.354087 7.706002 6.000657 4.338778 0.000000 4.044252 2.798552 6.182150 4.172950 4.682690 2.441904 6.855829 7.211309 4.870225 7.186371 8.075517 3.565539 2.920417 3.761898 2.181938 7.047785 8.406296 3.395672 4.678288 1.090419 3.452016 4.070198 5.185994 2.183167 3.931234 4.925135 3.450789 7.858773 6.422633 7.939798 6.858674 7.836916 8.659106 7.600064 6.610357 9.209584 8.055643 3.130664 5.302975 0.000000 6.891826 2.538755 6.774320 4.526335 6.440917 4.589897 6.707327 8.162270 5.819328 7.334587 8.612939 5.846911 3.815466 7.008835 2.164588 6.943139 9.202387 6.251578 8.307363 3.442498 1.093945 7.010822 8.881985 3.916231 2.193829 8.306496 3.452174 7.456867 5.732030 8.864265 8.386410 8.359820 8.675406 7.711412 6.006439 9.721266 9.353172 5.290231 8.980186 4.338813 0.000000 4.674656 6.061563 8.640632 7.090438 6.517630 4.749674 9.686395 9.240973 7.317468 10.466573 9.565518 5.215947 5.869617 3.417978 5.289316 10.705702 9.278344 2.166899 3.918185 4.473440 5.927326 1.095592 3.439459 4.357788 5.836008 2.180107 5.097026 10.440433 9.319453 10.229838 8.690494 11.024758 10.265325 11.430388 10.322622 9.767200 8.714301 2.501389 5.011658 4.332678 6.757902 0.000000 4.547358 8.260350 9.095407 8.378978 6.771939 6.159720 10.435113 9.151782 8.003263 10.907503 9.697038 5.788149 7.500554 3.428121 7.952490 11.362366 9.217575 3.936292 2.171603 6.912313 9.087403 3.440250 1.095341 7.193231 9.291185 2.182760 8.421108 11.180485 10.516639 9.944167 8.213713 11.057854 10.689659 11.866789 11.385309 9.871679 8.283597 5.026568 2.526715 6.095218 9.928441 4.349508 0.000000 6.063736 4.674376 8.638880 6.516499 7.090424 4.751047 9.238193 9.684828 7.316613 9.558153 10.468862 5.870636 5.215896 5.293533 3.418003 9.268106 10.710782 4.474045 5.936164 2.166936 3.918256 4.361219 5.846995 1.095588 3.439485 5.105950 2.180121 10.228549 8.689137 10.436621 9.317252 10.257186 11.027260 9.754096 8.704799 11.437632 10.327659 4.327709 6.767696 2.501400 5.011727 4.124971 6.634775 0.000000 8.254978 4.547678 9.096083 6.772441 8.376440 6.156007 9.154555 10.435121 8.002639 9.699447 10.908363 7.496650 5.787105 7.946875 3.428079 9.220152 11.362881 6.902184 9.085196 3.936253 2.171631 7.183723 9.289114 3.440278 1.095340 8.415959 2.182737 9.947774 8.217433 11.180946 10.515115 10.691609 11.059659 9.873864 8.286736 11.867923 11.384912 6.080610 9.928215 5.026557 2.526756 6.621534 10.274284 4.349509 0.000000 5.331534 7.922552 9.856693 8.635757 7.543073 6.217935 11.068682 10.200552 8.597180 11.691639 10.629041 6.312343 7.506417 3.909158 7.249901 12.003316 10.198558 3.451423 3.442838 6.175273 8.094192 2.180940 2.181963 6.044078 7.985291 1.095239 7.018354 11.842774 10.901525 11.114056 9.429077 12.061886 11.493198 12.606379 11.795800 10.748117 9.416359 4.353854 4.362246 5.696285 8.997970 2.514291 2.518278 5.436875 8.833827 0.000000 7.919851 5.331497 9.856022 7.542662 8.634048 6.216123 10.200478 11.067700 8.596245 10.626308 11.693219 7.504284 6.311612 7.247548 3.909087 10.194352 12.006125 6.168415 8.095789 3.451366 3.442847 6.038239 7.987708 2.180936 2.181945 7.017671 1.095240 11.115247 9.430265 11.840856 10.899296 11.489794 12.064204 10.742148 9.412800 12.610784 11.797927 5.684676 9.001388 4.353809 4.362251 5.426833 8.838678 2.514272 2.518238 7.225032 0.000000 C21H20N4O2 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 0 0 0 0 340.25029999999975 AuxInfo=1/0/N:16,17,10,11,26,27,22,23,24,25,18,19,20,21,7,8,14,15,9,12,13,5,4,6,3,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(20,21)(22,23)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,24.2/rA:47OONN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s3s4s5;s7;s8;s1s5s6;s2s4s6;s1;s2;s10;s11;s14;s14;s15;s15;s18;s19;s20;s21;s22s23;s24s25;s7;s7;s8;s8;s10;s11;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2172226 0.1273858 0.0871544 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= 20503 NPrTT= 105738 LenC2= 16803 LenP2D= 50890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 9.22D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 293 295 295 296 298 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1179.62820746322 -1179.70657706852 -0.078369605305 -1180.01461425091 -0.308037182389 -1180.02407840633 -0.009464155418 -1180.07108550428 -0.047007097947 -1180.07340179701 -0.002316292731 -1180.07363991606 -0.000238119048 -1180.07368052038 -0.000040604326 -1180.07368886356 -0.000008343181 -1180.07371182816 -0.000022964596 -1180.07372400635 -0.000012178190 -1180.07372122605 0.000002780300 -1180.07372433159 -0.000003105543 -1180.07372444461 -0.000000113013 -1180.07372444632 -0.000000001710 -1180.07372444653 -0.000000000214 -1180.07372444642 0.000000000112 -1180.07372445 17 1.174352052088e+03 -7.312446194574e+03 2.675725060478e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311176 IEndB= 311176 NGot= 939524096 MDV= 939325971 LenX= 939325971 LenY= 939229430 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523312 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= 680000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 7.22D+02 1.42D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 2.27D+02 2.83D+00. 141 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 8.07D-01 6.21D-02. 141 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 4.38D-04 1.78D-03. 103 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 9.77D-08 2.51D-05. 14 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 1.66D-11 3.08D-07. 2 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 3.19D-15 4.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 683 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 369.943 -0.024 286.645 0.025 21.526 169.647 641.848 -0.133 519.162 0.050 75.635 302.188 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7503.800S 2018-04-20T22:40:16.000+02:00 -18.81694 -18.81694 -14.04460 -14.00977 -14.00494 -14.00492 -10.03870 -10.03869 -10.01725 -9.97289 -9.97286 -9.94108 -9.94107 -9.91280 -9.91280 -9.91211 -9.91206 -9.91097 -9.91090 -9.91034 -9.91028 -9.90847 -9.90834 -9.90826 -9.90820 -9.89955 -9.89955 -1.01789 -1.00645 -0.94325 -0.88604 -0.83283 -0.82022 -0.78057 -0.77852 -0.72587 -0.71142 -0.69092 -0.69037 -0.68149 -0.68051 -0.64817 -0.64221 -0.61682 -0.59913 -0.55725 -0.55689 -0.54629 -0.54054 -0.52905 -0.51275 -0.50982 -0.49486 -0.48784 -0.46761 -0.44958 -0.44573 -0.44067 -0.42364 -0.42293 -0.41827 -0.40914 -0.40767 -0.39835 -0.39630 -0.39349 -0.38488 -0.38110 -0.37882 -0.37810 -0.35900 -0.35269 -0.34666 -0.33787 -0.33229 -0.33069 -0.32559 -0.32352 -0.31821 -0.31713 -0.31096 -0.30973 -0.30202 -0.29865 -0.27275 -0.25983 -0.24046 -0.23777 -0.23484 -0.22860 -0.22236 -0.21960 -0.21259 -0.20871 -0.20499 -0.06609 -0.05745 -0.04232 -0.03900 -0.03797 -0.03077 -0.03048 -0.02467 0.06025 0.06102 0.06991 0.08851 0.09267 0.09440 0.09643 0.10216 0.10522 0.10791 0.11703 0.12160 0.12547 0.12810 0.13018 0.13555 0.13573 0.14045 0.14791 0.14988 0.15181 0.15223 0.15827 0.16008 0.16676 0.17101 0.17372 0.18434 0.19226 0.19430 0.20659 0.20970 0.21243 0.21291 0.21566 0.22568 0.23267 0.23869 0.24791 0.25152 0.25982 0.26104 0.26520 0.26838 0.26912 0.27100 0.27633 0.28611 0.28905 0.29124 0.29865 0.30044 0.30438 0.31237 0.31307 0.31746 0.32782 0.33034 0.33799 0.33972 0.34134 0.34424 0.34972 0.35127 0.35244 0.35678 0.36292 0.36799 0.37095 0.37234 0.37730 0.38120 0.38164 0.38612 0.38823 0.39176 0.39516 0.39661 0.39945 0.40792 0.41579 0.41991 0.42084 0.42778 0.42870 0.43576 0.43722 0.44063 0.44994 0.45454 0.46516 0.46919 0.47814 0.48769 0.49012 0.49921 0.50018 0.51682 0.54064 0.55397 0.55687 0.56816 0.57218 0.58142 0.58536 0.58940 0.59717 0.60693 0.61315 0.61503 0.62532 0.64557 0.64743 0.64838 0.66330 0.67198 0.67605 0.68558 0.70839 0.71010 0.72167 0.72827 0.74930 0.75303 0.75678 0.78183 0.78983 0.81056 0.81514 0.82537 0.84696 0.86825 0.89250 0.89323 0.90290 0.91264 0.91406 0.92161 0.92751 0.93173 0.95483 0.95950 0.96496 0.97130 0.97734 0.97900 0.99861 1.00346 1.02394 1.02761 1.04772 1.04844 1.09093 1.09802 1.11739 1.12718 1.12809 1.14250 1.15915 1.17631 1.17717 1.18343 1.18978 1.25023 1.27014 1.28550 1.29612 1.31185 1.33982 1.35394 1.35975 1.37039 1.42963 1.43208 1.48994 1.49839 1.50896 1.51808 1.73406 1.75473 22.26783 22.29442 22.36879 22.39654 22.42295 22.44487 22.45937 22.51509 22.51890 22.54979 22.56086 22.56942 22.62162 22.62581 22.63030 22.66441 22.66455 22.68561 22.68948 22.76327 22.76924 31.48220 31.51506 31.53485 31.57215 41.52709 41.52884 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 44 45 46 47 O O N N N N C C C C C 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 H H H -0.258331 -0.258412 -0.117396 -0.071867 -0.071947 -0.154295 -0.451250 -0.451290 0.099131 -0.013911 -0.013863 0.042252 0.042034 0.380316 0.380725 -0.555893 -0.555926 -0.308758 -0.389627 -0.309128 -0.389504 -0.216715 -0.199102 -0.216543 -0.199060 -0.249754 -0.249721 0.214333 0.264957 0.214336 0.265007 0.213372 0.213372 0.215554 0.231635 0.215556 0.231613 0.288183 0.260782 0.287655 0.260767 0.230072 0.230534 0.230084 0.230544 0.229727 0.229754 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 27 O O N N N N C C C C C C C C C C C C C C C C C C C C C -0.258331 -0.258412 -0.117396 -0.071867 -0.071947 -0.154295 0.028040 0.028052 0.099131 0.199461 0.199508 0.042252 0.042034 0.380316 0.380725 -0.108704 -0.108757 -0.020575 -0.128844 -0.021473 -0.128738 0.013357 0.031431 0.013541 0.031484 -0.020027 -0.019967 0.00000 -1.14070521e-01 -6.78611576e-04 2.01229362e-03 3.69942690e+02 -2.37108211e-02 2.86644669e+02 2.53540338e-02 2.15260567e+01 1.69646716e+02 -6.4280 -2.3133 -0.0007 -0.0006 0.0002 2.2679 14.6738 18.5602 22.0477 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9259 18.5601 21.9210 23.4983 32.5267 37.0719 41.0681 55.9853 68.8883 82.1408 91.2524 105.0171 147.0571 175.1245 181.6129 190.2218 200.9535 237.4644 243.1426 256.5269 292.7623 302.4420 338.0504 359.7282 394.9295 406.0703 407.1170 412.5314 434.8337 484.1154 485.3257 510.8494 521.6608 580.6090 590.7948 599.3679 612.6020 632.2423 660.5379 668.8328 679.1811 684.8921 691.0468 691.6867 708.4455 758.0298 761.8219 778.6934 782.7150 801.0648 829.1195 835.0804 864.4586 895.7861 907.1592 910.5545 911.1355 928.3718 937.2991 944.5315 959.7932 961.0229 965.8569 967.4941 986.5886 987.4474 988.4831 988.9458 993.9496 994.6327 1002.9532 1022.0748 1023.9432 1063.0590 1079.3905 1080.1803 1105.3524 1153.1026 1161.1600 1169.2233 1169.6318 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