Gaussian 09 GINC-KIMIK2032 CBGUSER 000240346 EM64L-G09RevD.01 25-Jan-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 274.2087999999998 0 1 AuxInfo=1/0/N:22,17,20,21,15,16,18,19,12,13,5,6,7,8,11,14,9,10,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,21.1/rA:43OO1NCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s1s6;s4;s2s4;s10;s9;s9;s11;s12;s13;s15s16;s14;s14;s18;s19;s20s21;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12091.inp" -scrdir="/scratch/" chk=000240346.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 000240346 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 14 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 1 15.9949146 15.9949146 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 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 1.0078250 0 0 2 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 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 R45 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 7 8 10 4 5 6 9 10 23 7 24 25 8 26 27 28 29 30 31 12 13 11 14 32 33 15 34 16 35 18 19 17 36 17 37 38 20 39 21 40 22 41 22 42 43 1.4414 1.4426 1.2054 1.5049 1.5046 1.5018 1.5193 1.5429 1.1272 1.5364 1.1109 1.112 1.5363 1.1165 1.1097 1.1046 1.1037 1.1037 1.1048 1.4031 1.402 1.5235 1.4999 1.1148 1.1119 1.3966 1.0929 1.3979 1.0891 1.4045 1.4024 1.3991 1.0893 1.3983 1.0888 1.0884 1.3963 1.0895 1.398 1.0888 1.3993 1.0895 1.3979 1.0892 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 A79 7 4 4 5 3 3 3 9 9 10 3 3 3 7 7 24 3 3 3 8 8 26 1 1 1 5 5 28 1 1 1 6 6 30 4 4 12 2 2 4 10 10 10 14 14 32 9 9 15 9 9 16 11 11 18 12 12 17 13 13 17 15 15 16 14 14 20 14 14 21 18 18 22 19 19 22 20 20 21 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 8 5 6 6 9 10 23 10 23 23 7 24 25 24 25 25 8 26 27 26 27 27 5 28 29 28 29 29 6 30 31 30 31 31 12 13 13 4 11 11 14 32 33 32 33 33 15 34 34 16 35 35 18 19 19 17 36 36 17 37 37 16 38 38 20 39 39 21 40 40 22 41 41 22 42 42 21 43 43 111.8714 109.8364 111.6101 109.2253 108.9049 112.3641 111.6143 107.2594 110.0233 106.5649 108.6215 112.8465 108.7674 109.7958 109.4025 107.3562 108.7919 108.332 113.0554 108.6615 110.0452 107.8532 110.4907 109.0321 102.5886 111.7364 112.1534 110.4388 110.9134 102.4961 108.9277 112.0966 111.5889 110.4276 120.1228 119.9231 119.9524 125.2332 120.4365 114.3275 112.2767 108.9214 109.2919 109.6311 111.7393 104.6739 119.9204 119.4334 120.6385 119.8362 120.3358 119.8279 119.7899 120.4507 119.7579 120.1533 119.8324 120.0142 120.2207 119.8233 119.9558 119.9156 120.0263 120.0578 119.9823 119.9902 120.0258 119.9376 120.2012 119.8597 120.2339 119.828 119.9379 120.2795 119.776 119.9444 119.8082 120.0609 120.1306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 8 8 8 7 7 7 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 10 10 23 23 3 3 9 9 23 23 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 13 13 4 4 12 12 2 2 2 4 4 4 10 10 32 32 33 33 9 9 34 34 9 9 35 35 11 11 19 19 11 11 18 18 12 12 36 36 13 13 37 37 14 14 39 39 14 14 40 40 18 18 41 41 19 19 42 42 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 7 7 7 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 5 28 29 6 30 31 9 10 23 9 10 23 7 24 25 7 24 25 8 26 27 8 26 27 12 13 12 13 12 13 2 11 2 11 2 11 1 28 29 1 28 29 1 28 29 1 30 31 1 30 31 1 30 31 15 34 15 34 16 35 16 35 14 32 33 14 32 33 18 19 18 19 18 19 17 36 17 36 17 37 17 37 20 39 20 39 21 40 21 40 16 38 16 38 15 38 15 38 22 41 22 41 22 42 22 42 21 43 21 43 20 43 20 43 58.862 -64.3079 178.5929 -58.3967 -178.2088 64.7954 61.4104 -179.9023 -60.2573 -177.2963 -58.6091 61.0359 -177.8811 60.1293 -58.886 59.405 -62.5846 178.4001 179.5386 61.5817 -57.8924 -58.814 -176.7709 63.755 54.4261 -126.0605 -67.4141 112.0993 177.0564 -3.4302 -0.4301 178.9624 119.2198 -61.3877 -122.9738 56.4187 -58.9069 62.6779 -172.6957 64.9229 -173.4923 -48.8658 -177.5022 -55.9174 68.7091 57.8567 171.7563 -63.7886 175.605 -70.4954 53.9597 -66.5109 47.3887 171.8439 179.1593 -1.8461 -0.354 178.6406 -179.1283 1.0203 0.3859 -179.4654 117.7916 -3.8246 -117.6349 -61.6329 176.7509 62.9407 -60.7557 119.6933 60.454 -119.097 176.0342 -3.5168 0.0425 179.9314 -178.9398 0.9491 -0.1071 -179.9326 179.745 -0.0805 -179.7728 -0.2475 -0.2187 179.3066 179.6504 0.0878 0.0992 -179.4634 0.2365 -179.9433 -179.6522 0.1681 -0.2041 179.9757 179.6211 -0.1991 0.1051 179.9358 -179.42 0.4107 0.1344 -179.7366 179.6985 -0.1725 0.1282 179.9118 -179.7023 0.0813 -0.2484 179.9682 179.6224 -0.161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 258 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= 15225 NPrTT= 77553 LenC2= 13665 LenP2D= 43506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.41D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00239 0.00467 0.00572 0.00582 0.00734 0.01132 0.01242 0.01521 0.01550 0.01845 0.02058 0.02075 0.02088 0.02097 0.02104 0.02105 0.02107 0.02110 0.02112 0.02113 0.02115 0.02116 0.02120 0.02125 0.02161 0.02208 0.03076 0.03220 0.04376 0.04882 0.05041 0.05263 0.05477 0.05697 0.05772 0.06085 0.06226 0.06303 0.06471 0.07153 0.08795 0.08801 0.08878 0.09211 0.09434 0.10847 0.11628 0.11778 0.13236 0.13343 0.15470 0.15836 0.15991 0.15998 0.15999 0.16000 0.16001 0.16003 0.16008 0.16014 0.16101 0.16326 0.17961 0.18387 0.20190 0.21707 0.21857 0.21994 0.22006 0.22041 0.22934 0.23492 0.23640 0.24849 0.25368 0.25921 0.27226 0.27707 0.28472 0.28919 0.30254 0.30429 0.30591 0.31080 0.31826 0.32053 0.32245 0.32385 0.32508 0.32537 0.32711 0.32741 0.33172 0.33233 0.33281 0.33531 0.34482 0.34875 0.34885 0.34901 0.34917 0.34946 0.34958 0.34985 0.35019 0.35344 0.36268 0.38258 0.38399 0.41611 0.41652 0.41769 0.41833 0.45349 0.45451 0.45524 0.45814 0.45908 0.46082 0.46144 0.49934 0.95815 RFO step: Lambda=-1.72741372D-08. 1 2 3 0.00126005 0.00000104 0.00000000 0.00000062 0.00000007 0.00000007 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 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 A78 A79 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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.78077 2.78316 2.37390 2.79642 2.81351 2.81619 2.90446 2.93464 2.12048 2.90377 2.11598 2.08667 2.90292 2.08343 2.11426 2.10068 2.08384 2.08351 2.09966 2.68067 2.67475 2.90296 2.89207 2.08681 2.08745 2.66671 2.07035 2.67239 2.07388 2.68261 2.67905 2.67591 2.07075 2.67181 2.07077 2.07071 2.66882 2.07255 2.67163 2.07353 2.67372 2.07081 2.67163 2.07090 2.07045 1.90458 1.95753 1.97802 1.91588 1.94942 1.96690 1.95203 1.84326 1.88556 1.86033 1.91969 1.94065 1.90820 1.90290 1.90669 1.88514 1.91570 1.90806 1.94019 1.89708 1.90773 1.89447 1.94578 1.91517 1.84264 1.90931 1.93609 1.91390 1.94834 1.84180 1.91443 1.93598 1.90729 1.91513 2.08345 2.11510 2.08446 2.14950 2.11814 2.01553 1.92339 1.87228 1.91733 1.93292 1.92021 1.89697 2.09771 2.07129 2.11414 2.10110 2.08876 2.09317 2.09596 2.11264 2.07450 2.09857 2.09130 2.09331 2.09491 2.09307 2.09519 2.08961 2.09749 2.09608 2.10369 2.08336 2.09613 2.10615 2.08653 2.09041 2.09861 2.09085 2.09372 2.09617 2.09207 2.09494 2.08722 2.09827 2.09770 1.00813 -1.10988 3.11208 -1.01109 -3.11579 1.10557 1.03077 3.10256 -1.08503 -3.07093 -0.99914 1.09646 -3.06348 1.11008 -0.96987 1.00438 -1.10524 3.09799 3.07602 0.99669 -1.09445 -1.00341 -3.08273 1.10931 0.95902 -2.20277 -1.18494 1.93645 3.11295 -0.04885 -0.44507 2.70290 1.68771 -1.44751 -2.59272 0.55524 -1.01923 1.10220 -3.06744 1.11294 -3.04882 -0.93527 -3.11375 -0.99232 1.12122 1.02041 3.06911 -1.10039 3.10647 -1.12801 0.98567 -1.11175 0.93695 3.05063 3.12671 -0.02525 0.00496 3.13619 -3.12439 0.03582 -0.00301 -3.12599 1.72343 -0.38225 -2.44126 -1.42442 2.75309 0.69408 -1.12240 2.00547 0.94648 -2.20883 3.04400 -0.11131 -0.00538 3.14063 -3.13634 0.00967 0.00146 -3.13359 3.12439 -0.01066 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0.00001 0.00002 -0.00001 0.00002 0.00000 0.00008 0.00005 -0.00005 -0.00003 -0.00006 -0.00004 0.00002 0.00001 -0.00004 -0.00005 -0.00002 -0.00003 0.00001 0.00000 -0.00002 -0.00004 -0.00001 -0.00003 0.00002 0.00004 0.00003 0.00005 0.00001 0.00001 -0.00005 -0.00001 0.00002 -0.00004 0.00005 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00007 -0.00010 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00014 0.00001 0.00005 0.00004 0.00001 -0.00019 0.00003 0.00005 0.00003 -0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00005 0.00002 -0.00001 -0.00002 -0.00004 0.00004 0.00002 0.00001 -0.00001 -0.00003 -0.00002 0.00003 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00004 -0.00004 0.00008 0.00000 -0.00007 -0.00004 -0.00001 0.00014 -0.00002 -0.00001 -0.00004 0.00004 -0.00001 0.00001 0.00000 -0.00007 0.00008 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00005 -0.00006 -0.00006 0.00042 0.00024 0.00035 0.00053 0.00035 0.00045 0.00013 0.00014 0.00016 -0.00004 -0.00003 -0.00001 -0.00005 -0.00005 -0.00009 0.00003 0.00004 -0.00001 -0.00055 -0.00067 -0.00050 -0.00062 -0.00049 -0.00061 0.00001 0.00007 -0.00003 0.00003 -0.00006 0.00000 0.00002 0.00001 0.00006 0.00000 0.00000 0.00005 -0.00002 -0.00003 0.00002 0.00002 0.00000 0.00005 0.00004 0.00001 0.00007 0.00003 0.00001 0.00006 -0.00010 -0.00017 0.00002 -0.00005 0.00009 0.00021 -0.00003 0.00009 0.00021 0.00028 0.00036 0.00016 0.00022 0.00030 -0.00194 -0.00211 -0.00204 -0.00221 -0.00198 -0.00215 -0.00001 -0.00004 0.00006 0.00003 0.00004 0.00003 -0.00008 -0.00009 -0.00018 -0.00002 -0.00001 0.00014 0.00017 0.00020 0.00000 0.00003 0.00002 0.00000 0.00005 0.00002 -0.00003 -0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00013 -0.00016 0.00000 0.00000 -0.00003 -0.00002 -0.00003 -0.00004 0.00001 -0.00001 0.00002 0.00003 0.00001 0.00002 2.78078 2.78318 2.37386 2.79641 2.81352 2.81615 2.90451 2.93466 2.12045 2.90377 2.11598 2.08667 2.90294 2.08343 2.11425 2.10068 2.08384 2.08352 2.09965 2.68064 2.67477 2.90303 2.89197 2.08680 2.08746 2.66670 2.07035 2.67237 2.07388 2.68261 2.67903 2.67589 2.07075 2.67181 2.07077 2.07070 2.66880 2.07254 2.67161 2.07354 2.67371 2.07080 2.67163 2.07090 2.07044 1.90456 1.95751 1.97816 1.91589 1.94947 1.96694 1.95204 1.84307 1.88559 1.86038 1.91971 1.94063 1.90821 1.90289 1.90670 1.88512 1.91571 1.90807 1.94020 1.89707 1.90768 1.89449 1.94577 1.91515 1.84260 1.90935 1.93611 1.91391 1.94833 1.84176 1.91441 1.93601 1.90729 1.91515 2.08342 2.11511 2.08447 2.14946 2.11810 2.01561 1.92339 1.87220 1.91729 1.93291 1.92035 1.89695 2.09770 2.07125 2.11418 2.10109 2.08876 2.09318 2.09589 2.11272 2.07449 2.09858 2.09131 2.09329 2.09490 2.09307 2.09519 2.08961 2.09748 2.09610 2.10371 2.08333 2.09614 2.10615 2.08655 2.09039 2.09860 2.09084 2.09375 2.09618 2.09207 2.09493 2.08722 2.09827 2.09769 1.00815 -1.10989 3.11210 -1.01113 -3.11586 1.10551 1.03119 3.10280 -1.08469 -3.07040 -0.99879 1.09691 -3.06335 1.11023 -0.96970 1.00434 -1.10527 3.09798 3.07597 0.99664 -1.09454 -1.00337 -3.08270 1.10930 0.95847 -2.20344 -1.18544 1.93583 3.11246 -0.04945 -0.44506 2.70297 1.68768 -1.44748 -2.59278 0.55525 -1.01921 1.10221 -3.06738 1.11294 -3.04882 -0.93523 -3.11377 -0.99235 1.12125 1.02043 3.06911 -1.10034 3.10651 -1.12800 0.98574 -1.11172 0.93696 3.05069 3.12661 -0.02542 0.00498 3.13613 -3.12430 0.03602 -0.00304 -3.12590 1.72364 -0.38198 -2.44090 -1.42426 2.75331 0.69438 -1.12434 2.00336 0.94444 -2.21104 3.04203 -0.11346 -0.00539 3.14059 -3.13628 0.00970 0.00150 -3.13356 3.12431 -0.01075 3.13321 -0.01102 0.00520 -3.13903 -3.13490 0.02146 -0.00703 -3.13385 0.00381 -3.13987 3.14100 -0.00267 -0.00186 -3.14137 3.13320 -0.00631 -0.00211 3.13785 -3.14105 -0.00109 0.00577 -3.13317 3.13256 -0.00638 0.00074 3.13967 -3.13921 -0.00028 -0.00255 -3.14148 3.13639 -0.00255 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000006 0.005640 0.001260 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.637177e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 7 8 10 4 5 6 9 10 23 7 24 25 8 26 27 28 29 30 31 12 13 11 14 32 33 15 34 16 35 18 19 17 36 17 37 38 20 39 21 40 22 41 22 42 43 1.4715 1.4728 1.2562 1.4798 1.4888 1.4903 1.537 1.5529 1.1221 1.5366 1.1197 1.1042 1.5362 1.1025 1.1188 1.1116 1.1027 1.1025 1.1111 1.4185 1.4154 1.5362 1.5304 1.1043 1.1046 1.4112 1.0956 1.4142 1.0975 1.4196 1.4177 1.416 1.0958 1.4139 1.0958 1.0958 1.4123 1.0967 1.4138 1.0973 1.4149 1.0958 1.4138 1.0959 1.0956 -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|-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 A78 A79 7 4 4 5 3 3 3 9 9 10 3 3 3 7 7 24 3 3 3 8 8 26 1 1 1 5 5 28 1 1 1 6 6 30 4 4 12 2 2 4 10 10 10 14 14 32 9 9 15 9 9 16 11 11 18 12 12 17 13 13 17 15 15 16 14 14 20 14 14 21 18 18 22 19 19 22 20 20 21 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 8 5 6 6 9 10 23 10 23 23 7 24 25 24 25 25 8 26 27 26 27 27 5 28 29 28 29 29 6 30 31 30 31 31 12 13 13 4 11 11 14 32 33 32 33 33 15 34 34 16 35 35 18 19 19 17 36 36 17 37 37 16 38 38 20 39 39 21 40 40 22 41 41 22 42 42 21 43 43 109.1244 112.1583 113.332 109.7718 111.6937 112.6951 111.843 105.611 108.0345 106.589 109.9899 111.1912 109.3316 109.0282 109.2454 108.0105 109.7615 109.3238 111.1646 108.6947 109.3047 108.545 111.4852 109.7313 105.5756 109.3951 110.9296 109.6585 111.6317 105.5271 109.6889 110.9232 109.2795 109.7288 119.3727 121.1865 119.4308 123.1572 121.3603 115.4814 110.2021 107.2736 109.855 110.7482 110.0202 108.6883 120.1899 118.676 121.1314 120.3844 119.6769 119.9301 120.0898 121.0454 118.8602 120.2392 119.8226 119.9377 120.0294 119.9239 120.0457 119.7256 120.1776 120.0968 120.5326 119.3678 120.0994 120.6737 119.5496 119.7714 120.2417 119.7967 119.9615 120.1018 119.867 120.031 119.5888 120.2218 120.1892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 8 8 8 7 7 7 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 10 10 23 23 3 3 9 9 23 23 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 13 13 4 4 12 12 2 2 2 4 4 4 10 10 32 32 33 33 9 9 34 34 9 9 35 35 11 11 19 19 11 11 18 18 12 12 36 36 13 13 37 37 14 14 39 39 14 14 40 40 18 18 41 41 19 19 42 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 7 7 7 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 5 28 29 6 30 31 9 10 23 9 10 23 7 24 25 7 24 25 8 26 27 8 26 27 12 13 12 13 12 13 2 11 2 11 2 11 1 28 29 1 28 29 1 28 29 1 30 31 1 30 31 1 30 31 15 34 15 34 16 35 16 35 14 32 33 14 32 33 18 19 18 19 18 19 17 36 17 36 17 37 17 37 20 39 20 39 21 40 21 40 16 38 16 38 15 38 15 38 22 41 22 41 22 42 22 42 21 43 21 43 20 43 20 57.7618 -63.5917 178.3091 -57.931 -178.5219 63.3445 59.0588 177.7636 -62.1677 -175.9511 -57.2462 62.8224 -175.5243 63.6032 -55.5693 57.5469 -63.3257 177.5019 176.2429 57.1062 -62.7073 -57.4909 -176.6276 63.5588 54.948 -126.2095 -67.8922 110.9503 178.3589 -2.7986 -25.5006 154.8646 96.6988 -82.936 -148.5521 31.8131 -58.3975 63.1513 -175.7513 63.7665 -174.6847 -53.5873 -178.4048 -56.856 64.2414 58.4651 175.8473 -63.0478 177.9876 -64.6302 56.4747 -63.6988 53.6834 174.7883 179.1473 -1.4467 0.2843 179.6902 -179.0143 2.0522 -0.1725 -179.1059 98.745 -21.9014 -139.8741 -81.6131 157.7405 39.7678 -64.309 114.9051 54.229 -126.5569 174.4086 -6.3774 -0.3081 179.945 -179.6992 0.5539 0.0837 -179.5417 179.0144 -0.611 179.5298 -0.6301 0.2986 -179.8612 -179.6265 1.2184 -0.4029 -179.5581 0.2169 -179.9012 179.9636 -0.1545 -0.1045 -179.9865 179.5205 -0.3615 -0.1222 179.7858 -179.9611 -0.0532 0.3306 -179.5177 179.4839 -0.3644 0.0438 179.8921 -179.864 -0.0158 -0.1469 -179.9952 179.7011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.2087999999998 AuxInfo=1/0/N:22,17,20,21,15,16,18,19,12,13,5,6,7,8,11,14,9,10,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,21.1/rA:43OO1NCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s1s6;s4;s2s4;s10;s9;s9;s11;s12;s13;s15s16;s14;s14;s18;s19;s20s21;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.193995 0.000000 2.867933 2.840233 0.000000 4.270861 2.445275 1.504897 0.000000 2.447144 4.327485 1.504611 2.462777 0.000000 2.454322 2.895484 1.501789 2.486921 2.450985 0.000000 1.441412 5.181260 2.469931 3.810809 1.536367 2.868386 0.000000 1.442646 4.100052 2.470224 3.827483 2.864339 1.536295 2.389181 0.000000 5.135307 3.420572 2.460607 1.519306 2.900140 3.811620 4.276397 4.928029 0.000000 5.224164 1.205414 2.532212 1.542880 3.853699 2.984324 5.001861 4.388200 2.465715 0.000000 6.632293 2.373769 3.905385 2.576482 5.039186 4.392518 6.343061 5.858575 2.995705 1.523518 0.000000 5.493415 3.688490 2.973107 2.533140 3.462338 4.380983 4.511157 5.239112 1.403140 3.075610 3.702793 0.000000 6.018424 4.595717 3.586625 2.529614 3.621968 4.864713 5.084035 6.012074 1.401987 3.486803 3.522635 2.428728 0.000000 6.928137 3.414191 4.451892 3.080444 5.361956 4.739772 6.746568 6.275470 3.675364 2.510665 1.499934 4.733690 3.785679 0.000000 6.619566 4.985166 4.289412 3.816477 4.501114 5.739334 5.475181 6.514126 2.423668 4.340943 4.668115 1.396592 2.799752 5.658866 0.000000 7.061015 5.687657 4.734735 3.814533 4.625367 6.116305 5.955481 7.149677 2.422790 4.640755 4.526894 2.798057 1.397923 4.895990 2.421655 0.000000 7.327962 5.851050 5.021095 4.318515 4.999223 6.486671 6.129527 7.369084 2.799286 4.989319 5.018679 2.423035 2.424328 5.728360 1.399130 1.398347 0.000000 6.899608 3.659041 4.809957 3.712822 5.762085 4.653326 7.005049 6.146510 4.693464 3.081619 2.513119 5.776548 4.930803 1.404520 6.845702 6.151329 7.008166 0.000000 7.634681 4.649712 5.186570 3.737772 5.796428 5.686512 7.285320 7.198917 3.920958 3.593336 2.519688 5.074143 3.507735 1.402446 5.739995 4.420706 5.463919 2.427933 0.000000 7.575145 4.999347 5.781048 4.739991 6.509889 5.534049 7.748795 6.965209 5.682511 4.383263 3.796610 6.892631 5.670430 2.425377 7.902125 6.865830 7.891739 1.396310 2.798402 0.000000 8.250591 5.763217 6.099301 4.761640 6.542762 6.426591 8.004850 7.908778 5.067543 4.757367 3.801833 6.319689 4.494781 2.424519 6.971449 5.378034 6.565612 2.797266 1.398027 2.420083 0.000000 8.223663 5.910807 6.362104 5.189965 6.870241 6.361311 8.219795 7.804785 5.843585 5.080330 4.302694 7.129754 5.488787 2.802787 7.959810 6.535745 7.701902 2.423900 2.424745 1.399280 1.397899 0.000000 4.500476 3.137933 2.187484 1.127226 2.745536 2.783400 4.171479 4.193389 2.179846 2.154716 2.764908 3.459933 2.610184 2.667826 4.603200 4.006301 4.821845 3.149889 3.149505 3.931928 3.933754 4.272394 0.000000 2.749888 4.809412 2.189920 2.755753 1.110857 2.762065 2.179547 3.307616 3.325096 4.199500 5.213368 4.203304 3.709623 5.218418 5.192461 4.803559 5.449612 5.500478 5.514334 6.029748 6.044860 6.285830 2.563766 0.000000 3.400412 4.738520 2.139414 2.683933 1.112036 3.414583 2.175357 3.859633 2.484419 4.125832 5.145496 2.877744 3.037822 5.563575 3.667313 3.794320 4.065924 6.203056 5.813771 6.979050 6.639191 7.178499 3.074172 1.790989 0.000000 3.402740 2.123097 2.134656 2.732036 3.415169 1.116520 3.853937 2.168993 4.100960 2.598965 3.999990 4.553278 5.255488 4.499356 5.948048 6.500495 6.794535 4.320794 5.644292 5.350396 6.465007 6.341186 3.151817 3.790921 4.251368 0.000000 2.774107 3.465570 2.189080 2.772109 2.773390 1.109690 3.331823 2.181812 4.188135 3.348241 4.532717 5.030924 4.996756 4.516868 6.359188 6.333155 6.918936 4.220744 5.379089 4.868345 5.899839 5.675116 2.600399 2.622520 3.790997 1.799369 0.000000 2.082361 5.209603 2.761837 4.141725 2.199442 3.300212 1.104601 2.672403 4.424310 5.172060 6.563641 4.308349 5.382322 7.188346 5.192370 6.111133 6.031878 7.540325 7.791653 8.420812 8.648472 8.938948 4.745332 3.109088 2.511045 4.084709 4.026519 0.000000 1.997308 6.230407 3.448010 4.651989 2.203944 3.831232 1.103684 3.280493 4.978217 5.959755 7.223496 5.258983 5.565441 7.508669 6.061461 6.329218 6.556093 7.769493 7.907005 8.387202 8.516993 8.743335 4.859250 2.480897 2.599615 4.873163 4.093545 1.813759 0.000000 1.997103 4.693854 3.446059 4.671627 3.821598 2.203186 3.279214 1.103700 5.897529 5.085438 6.500658 6.285890 6.938490 6.787159 7.586548 8.134895 8.421849 6.436317 7.768762 7.140573 8.359947 8.076489 4.885987 4.057684 4.871170 2.602431 2.475170 3.632759 3.992716 0.000000 2.082286 4.097995 2.770345 4.166115 3.307640 2.197707 2.675271 1.104833 5.087913 4.566104 6.086921 5.100660 6.305470 6.738792 6.323980 7.328468 7.339503 6.725304 7.715717 7.683552 8.563401 8.550500 4.772815 4.015980 4.111589 2.487157 3.107975 2.481622 3.633099 1.813838 0.000000 7.345009 2.496683 4.690218 3.521716 5.956960 5.000023 7.159115 6.409663 3.966156 2.159951 1.114803 4.435060 4.567353 2.148520 5.351079 5.460814 5.806006 2.818250 3.237624 4.131985 4.428108 4.789536 3.788614 6.196119 6.108593 4.383707 5.200747 7.296012 8.101643 6.971701 6.541222 0.000000 7.077777 3.074245 4.234790 2.849308 5.210915 5.030572 6.568903 6.434426 2.660731 2.162598 1.111923 3.201461 2.993630 2.172932 3.902047 3.733442 4.131685 3.445900 2.629332 4.596932 4.024277 4.829802 3.160698 5.456515 5.076092 4.759503 5.260290 6.708677 7.398754 7.195914 6.580963 1.762716 0.000000 5.150369 3.246036 2.772828 2.727100 3.523939 4.025329 4.301961 4.720604 2.161138 2.998388 3.918612 1.092939 3.415294 5.105294 2.168119 3.890833 3.417484 5.988473 5.695515 7.201845 6.963068 7.630207 3.814921 4.431215 3.165071 4.060387 4.861345 3.912559 5.180156 5.757798 4.393736 4.476045 3.622823 0.000000 6.124862 4.895966 3.869188 2.736075 3.818044 4.932820 5.336078 6.161889 2.166568 3.720805 3.612708 3.418079 1.089081 3.426268 3.888812 2.157501 3.409358 4.454586 2.923829 4.967050 3.664549 4.635204 2.341344 3.585980 3.436883 5.375309 4.819021 5.829722 5.740004 6.982844 6.628842 4.705982 3.287416 4.316489 0.000000 7.140139 5.527404 4.977898 4.688174 5.220613 6.385542 5.982603 7.006983 3.410418 5.068760 5.449639 2.156500 3.889007 6.569818 1.089260 3.409083 2.160723 7.739138 6.725727 8.859173 7.994114 8.974639 5.569421 6.025981 4.394053 6.529362 7.119348 5.512420 6.571462 8.089131 6.655957 5.993572 4.681923 2.495495 4.978059 0.000000 7.856503 6.625270 5.650558 4.685399 5.410197 6.980503 6.749545 8.034172 3.409166 5.521355 5.233670 3.886871 2.157236 5.370323 3.408402 1.088820 2.159031 6.621382 4.624831 7.159779 5.375834 6.619872 4.677200 5.421644 4.581559 7.407433 7.078036 6.990010 7.005903 8.987349 8.288552 6.167491 4.430807 4.979617 2.481128 4.308425 0.000000 8.280441 6.872017 6.074101 5.406950 5.973060 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6.326707 5.684316 3.242353 1.536181 0.000000 5.583609 3.389283 3.032063 2.552128 3.512539 4.420542 4.557597 5.275965 1.418549 3.065855 4.048473 0.000000 6.161533 4.496348 3.641277 2.572684 3.728223 4.922048 5.188590 6.088122 1.415419 3.496092 3.765010 2.447220 0.000000 6.600967 3.327452 4.341937 3.302862 5.443214 4.222957 6.656573 5.716689 4.312479 2.515110 1.530417 5.317565 4.713662 0.000000 6.739940 4.662057 4.368937 3.854227 4.585615 5.798710 5.557468 6.576940 2.452948 4.341357 5.086826 1.411164 2.823712 6.439509 0.000000 7.230047 5.521842 4.815717 3.871640 4.757235 6.193318 6.089787 7.248506 2.455226 4.657852 4.866242 2.827784 1.414167 5.952854 2.447363 0.000000 7.486851 5.592539 5.112579 4.374385 5.121420 6.564988 6.253490 7.462163 2.837645 5.003441 5.436486 2.451369 2.449507 6.715281 1.416030 1.413862 0.000000 6.642299 3.476227 4.770815 4.087155 5.992919 4.231155 6.974909 5.558841 5.311661 3.120773 2.556526 6.165758 5.934501 1.419579 7.394598 7.205226 7.854136 0.000000 7.043740 4.585866 4.969855 3.888673 5.774785 4.899329 7.072726 6.388237 4.773619 3.581064 2.567076 5.991954 4.799380 1.417690 7.009912 6.024739 7.027511 2.442915 0.000000 7.123780 4.789559 5.696588 5.159792 6.772084 4.915065 7.659102 6.106071 6.468646 4.421767 3.858744 7.425410 6.988986 2.459018 8.673952 8.305862 9.068246 1.412279 2.821460 0.000000 7.502622 5.649540 5.867382 5.006877 6.582764 5.504059 7.751325 6.872959 6.037068 4.760559 3.867906 7.284188 6.056802 2.460392 8.350608 7.307079 8.364331 2.824258 1.413764 2.444582 0.000000 7.541283 5.737208 6.191617 5.555154 7.044293 5.512974 8.026820 6.744690 6.784408 5.105778 4.376419 7.920857 7.046132 2.846065 9.102683 8.355146 9.298691 2.451360 2.449970 1.414870 1.413768 0.000000 4.584859 3.278375 2.164385 1.122107 2.773262 2.800567 4.205946 4.221771 2.165473 2.160042 2.639545 3.458419 2.621844 2.903230 4.618098 4.033792 4.850636 3.841874 3.107548 4.719748 4.146783 4.851712 0.000000 2.769609 4.911572 2.162335 2.776151 1.119727 2.737012 2.176439 3.296301 3.395907 4.226092 5.170947 4.270821 3.841800 5.313484 5.296298 4.961348 5.594468 5.916261 5.382582 6.519215 6.041852 6.579796 2.615455 0.000000 3.430288 4.655804 2.127063 2.677565 1.104216 3.396273 2.167719 3.851809 2.536536 4.122627 5.253959 2.930855 3.148760 5.881056 3.764043 3.940564 4.204885 6.608151 6.179762 7.498679 7.126780 7.736537 3.080463 1.799351 0.000000 3.426313 2.414363 2.126918 2.711567 3.394011 1.102504 3.849753 2.158934 4.117788 2.589098 3.756413 4.591905 5.282477 3.769321 6.002176 6.548983 6.855077 3.532749 4.701270 4.319421 5.321063 5.158842 3.132552 3.752957 4.230582 0.000000 2.775898 3.809080 2.162549 2.790458 2.738512 1.118818 3.302919 2.178968 4.226819 3.404177 4.300494 5.078231 5.058625 3.976209 6.423612 6.412023 6.999825 4.006043 4.373342 4.435296 4.772910 4.802805 2.643419 2.561652 3.752226 1.803301 0.000000 2.122644 5.078958 2.750057 4.096506 2.175173 3.281456 1.111634 2.676151 4.426919 5.114959 6.556903 4.303084 5.437338 7.076781 5.226040 6.197321 6.108574 7.360678 7.659097 8.171074 8.443973 8.682628 4.734794 3.096282 2.478431 4.067448 3.992959 0.000000 2.062225 6.226407 3.441476 4.639409 2.188090 3.849893 1.102720 3.329048 4.992608 5.950948 7.204032 5.255273 5.638403 7.493684 6.086714 6.424584 6.628962 7.881175 7.759861 8.491101 8.381529 8.730265 4.892304 2.481274 2.545401 4.883422 4.089370 1.810107 0.000000 2.062544 4.831341 3.439757 4.654380 3.846063 2.187483 3.328211 1.102548 5.925489 5.036500 6.221615 6.304150 7.015108 6.021743 7.633474 8.234162 8.507964 5.632524 6.668616 5.957701 6.948651 6.618278 4.918539 4.083733 4.885275 2.538298 2.485240 3.664092 4.111942 0.000000 2.122800 4.061318 2.743474 4.101105 3.272906 2.172880 2.673510 1.111092 5.065465 4.481215 5.916855 5.074237 6.321117 6.170300 6.324360 7.366033 7.370387 5.990066 7.009683 6.688501 7.618415 7.474192 4.745616 3.984023 4.068125 2.464152 3.096222 2.467669 3.663591 1.810305 0.000000 7.345263 2.550125 4.657818 3.496483 5.931767 4.949153 7.135452 6.353245 3.953613 2.141671 1.104292 4.469317 4.526451 2.181528 5.398469 5.447176 5.832716 2.833140 3.327611 4.182012 4.533411 4.879299 3.701694 6.168191 6.099195 4.325230 5.174135 7.240722 8.066534 6.857116 6.443908 0.000000 6.948033 3.242577 4.174125 2.731170 5.118205 4.777595 6.532679 6.271743 2.912750 2.175488 1.104633 3.851545 3.039145 2.172536 4.680318 4.040039 4.761967 3.462563 2.648573 4.629918 4.059031 4.871783 2.598158 5.165880 5.135639 4.540346 4.807284 6.800797 7.304814 6.904668 6.539353 1.794824 0.000000 5.206258 2.890237 2.819091 2.724663 3.537445 4.047131 4.312968 4.730734 2.168895 2.974295 4.215439 1.095582 3.432466 5.444632 2.188676 3.923214 3.451156 6.061943 6.313418 7.336754 7.548533 8.001631 3.801258 4.460457 3.178471 4.096037 4.892770 3.872960 5.144301 5.740096 4.342292 4.522208 4.298439 0.000000 6.264538 4.897373 3.906084 2.778549 3.917605 4.983843 5.436956 6.235748 2.178524 3.741448 3.744076 3.441613 1.097451 4.373482 3.921066 2.180130 3.443272 5.661449 4.155653 6.556345 5.312364 6.413175 2.357709 3.715656 3.532567 5.389434 4.874390 5.884204 5.821867 7.065069 6.646149 4.641952 2.949513 4.335948 0.000000 7.253122 5.157318 5.063004 4.726100 5.299522 6.446028 6.059227 7.066644 3.444498 5.069160 5.890094 2.174900 3.919503 7.294584 1.095793 3.440593 2.180518 8.154765 7.971617 9.473334 9.318375 10.000766 5.587588 6.123787 4.484800 6.591820 7.185026 5.543183 6.586578 8.127740 6.655164 6.064273 5.577027 2.522588 5.016853 0.000000 8.042681 6.493201 5.734704 4.749709 5.556593 7.064966 6.902859 8.146524 3.446285 5.546424 5.551471 3.923574 2.178703 6.520423 3.441669 1.095805 2.179736 7.848885 6.383400 8.868505 7.603450 8.765627 4.714060 5.597680 4.740992 7.457553 7.163208 7.096700 7.127244 9.106075 8.340560 6.144641 4.605725 5.018971 2.508395 4.347794 0.000000 8.451993 6.598037 6.175177 5.470133 6.106858 7.638471 7.160860 8.483532 3.933415 6.055960 6.420564 3.444199 3.442935 7.722835 2.183076 2.180256 1.095771 8.884190 7.998242 10.106693 9.339127 10.314846 5.925699 6.575430 5.131251 7.930970 8.082523 6.961296 7.455759 9.543830 8.348477 6.740792 5.698382 4.359233 4.348827 2.513721 2.512015 0.000000 6.610988 2.946376 4.746968 4.213855 6.110569 4.170909 6.965423 5.372701 5.414199 3.003120 2.749539 6.039100 6.240487 2.178328 7.288872 7.458777 7.922455 1.096744 3.436176 2.179666 3.921001 3.445151 4.256081 6.222875 6.723378 3.261401 4.211988 7.199858 7.953743 5.441208 5.619990 2.730720 3.813290 5.760832 6.151038 7.930757 8.207827 8.944179 0.000000 7.322385 4.964223 5.107035 3.875369 5.735775 5.323375 7.149111 6.826746 4.443988 3.815258 2.771247 5.727920 4.166254 2.179035 6.586110 5.286642 6.402245 3.438197 1.097266 3.918690 2.177904 3.442281 3.018086 5.302950 5.965968 5.274692 4.827055 7.743631 7.749496 7.237705 7.434914 3.589383 2.391889 6.230598 3.408892 7.599753 5.510315 7.314723 4.343524 0.000000 7.447971 5.285875 6.303572 5.946733 7.416196 5.338236 8.142168 6.339780 7.315111 5.141187 4.731179 8.176871 7.946235 3.449150 9.466892 9.270870 9.962135 2.175650 3.917277 1.095824 3.438585 2.179756 5.608868 7.214068 8.216534 4.646921 4.916530 8.612940 8.999829 6.024169 6.877191 4.923865 5.595445 7.968927 7.566665 10.205779 9.881338 11.009994 2.506841 5.014506 0.000000 8.084055 6.625554 6.576988 5.709848 7.107788 6.278745 8.297283 7.609976 6.626665 5.653265 4.743512 7.947503 6.443340 3.450270 8.934486 7.629862 8.798580 3.920116 2.177783 3.439271 1.095873 2.179549 4.736201 6.434320 7.606135 6.226801 5.451340 9.070006 8.816895 7.684778 8.424342 5.447478 4.741155 8.312953 5.567941 9.948301 7.783415 9.729692 5.016856 2.504341 4.346488 0.000000 8.145202 6.756482 7.083535 6.547752 7.852742 6.290310 8.748081 7.400643 7.805166 6.164017 5.472050 8.963278 8.033606 3.941697 10.155090 9.347274 10.330709 3.444535 3.443621 2.182392 2.181050 1.095635 5.804189 7.310177 8.598112 5.977009 5.495520 9.459594 9.396788 7.145072 8.188972 5.954355 5.947494 9.033050 7.343686 11.061941 9.714865 11.345745 4.350774 4.347705 2.513632 2.513167 0.000000 0.3298723 0.2124977 0.1542407 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= 254 254 254 255 256 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 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= 15225 NPrTT= 77553 LenC2= 13550 LenP2D= 42865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 9.46D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 255 255 256 256 256 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -940.190473523887 -940.256143215211 -0.065669691325 -940.432243000929 -0.176099785717 -939.645104184042 0.787138816887 -940.434885760795 -0.789781576753 -940.520599182313 -0.085713421518 -940.521409056531 -0.000809874219 -940.521690567599 -0.000281511067 -940.521706603018 -0.000016035420 -940.521630952671 0.000075650347 -940.521631468761 -0.000000516090 -940.521631356135 0.000000112626 -940.521631649078 -0.000000292942 -940.521631667189 -0.000000018112 -940.521631668473 -0.000000001284 -940.521631668674 -0.000000000201 -940.521631668714 -0.000000000040 -940.521631669 17 9.366311662177e+02 -5.755012102427e+03 2.095250942874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845135. IVT= 227712 IEndB= 227712 NGot= 939524096 MDV= 345774554 LenX= 345774554 LenY= 345705469 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.66546063e-01 9.49774186e-01 1.04370321e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 7 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 1 0.001894161 -0.019775681 0.006002034 0.013683788 -0.022479136 -0.073154894 -0.013370149 -0.003345665 0.008641621 0.010959228 -0.011647089 -0.003605087 0.011393685 0.009332212 -0.005100631 0.002650912 0.004688569 -0.018509221 0.000332761 -0.001732668 0.009648848 -0.007918950 -0.005136150 -0.001310213 -0.009037067 -0.007501367 0.002324184 -0.012889710 0.022511913 0.059907275 -0.000571799 0.021255116 -0.009560629 0.002184570 -0.003436186 -0.010125723 -0.002902591 -0.000726192 0.003164106 0.004139260 0.005647320 -0.000540740 0.007573210 0.003713269 -0.005572438 -0.002909779 0.003655822 0.009929888 0.005225138 0.008841874 0.004703902 0.000505842 -0.002634498 -0.004750615 0.000474252 0.003106459 0.003191767 -0.006523215 -0.008581567 -0.003272336 -0.001305576 0.004948676 0.010163574 -0.007632242 -0.003964461 0.006366039 0.004220629 0.002465430 -0.002341601 -0.004028155 -0.002465603 0.000244435 -0.002068084 -0.003412062 -0.002357214 0.004710609 -0.003674978 0.008030810 -0.000895378 -0.001397629 0.005879713 0.002792076 0.006073369 -0.000062569 0.002785548 0.006585028 0.002367010 -0.003202588 0.003945028 -0.005652140 -0.001015192 0.004077160 -0.004787515 0.004538052 -0.006059242 0.001290782 -0.002060761 -0.004978725 0.002137697 -0.000200060 -0.001412853 -0.001322474 -0.002975174 -0.003060103 0.001651938 0.003362779 0.002032238 -0.002142308 -0.000878187 0.001661173 0.004600289 0.002497012 0.003855543 0.002124698 0.000975567 -0.001617206 -0.004597453 0.002896578 0.003720089 0.000191172 -0.002777608 -0.003269267 -0.001172564 -0.000924527 0.001916589 0.004258512 -0.003708868 -0.001724546 0.003118075 0.073154894 0.010576710 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -940.536572201472 -940.536611679174 -0.000039477702 -940.536610263385 0.000001415789 -940.536607841325 0.000002422060 -940.536611108885 -0.000003267560 -940.536611087666 0.000000021219 -940.536611153535 -0.000000065868 -940.536611158389 -0.000000004854 -940.536611158562 -0.000000000172 -940.536611158532 0.000000000030 -940.536611159 10 9.357417147522e+02 -5.691630013742e+03 2.064106555197e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845135. IVT= 227712 IEndB= 227712 NGot= 939524096 MDV= 345774554 LenX= 345774554 LenY= 345705469 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.764642 -18.752084 -13.997882 -9.997588 -9.947437 -9.934212 -9.932351 -9.928996 -9.926621 -9.918119 -9.916343 -9.915893 -9.914970 -9.914794 -9.914540 -9.914419 -9.914409 -9.913747 -9.913468 -9.913144 -9.910808 -9.908915 -0.962416 -0.926104 -0.845839 -0.787445 -0.784737 -0.727686 -0.707157 -0.693419 -0.682462 -0.681735 -0.658437 -0.640796 -0.593630 -0.582603 -0.555543 -0.554133 -0.542998 -0.534473 -0.503751 -0.486647 -0.472447 -0.463228 -0.445034 -0.436307 -0.426421 -0.417231 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29.118292 22.048605 15.955274 15.956043 15.958321 15.958277 15.956129 15.954548 15.956971 15.954657 15.955775 15.956197 15.955641 15.954222 15.955265 15.956806 15.955860 15.955733 15.956294 15.954663 15.954133 2.625851 2.387642 1.828352 1.489692 1.506426 1.540325 1.568724 1.503661 1.607742 1.605618 1.668905 1.616548 1.660329 1.539571 1.428222 1.435592 1.558888 1.476632 1.403321 1.330963 1.009838 1.094360 1.329543 1.262514 1.350897 1.335756 1.306298 1.178928 1.302167 1.355890 1.472551 1.416990 1.393440 1.329861 1.236365 1.364863 1.402277 1.365038 1.321392 1.550594 1.262032 1.380916 1.107209 1.394531 1.218253 1.420381 1.365480 1.500725 1.638041 2.039888 1.360285 1.150462 1.176871 1.206715 2.139258 2.198309 1.704842 1.886960 1.379294 1.386226 1.431655 1.667198 1.951089 1.158656 1.421088 1.499650 1.332903 1.365827 1.324043 1.313014 1.475988 1.237913 1.275454 1.137569 1.256620 1.187781 1.244248 1.328753 1.320477 1.251742 1.448119 1.272483 1.386127 1.338926 1.288311 1.437352 1.346752 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2.662642 2.546965 2.803245 2.637522 2.717710 2.800925 2.705506 2.853977 2.907445 2.787725 2.715410 2.871285 2.768883 3.021180 2.936852 2.960554 2.903212 4.059166 5.179246 5.174872 57.409215 57.406799 57.407483 57.408976 57.409264 57.405256 57.406263 57.405728 57.409716 57.375803 57.397189 57.398730 57.385730 57.393481 57.392790 57.396923 57.398883 57.382215 57.382934 80.071030 105.847336 105.842474 9.357417147522D+02 PT7717S 2018-01-25T12:04:11.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O N 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 H -0.234011 -0.142301 -0.153581 -0.252345 -0.337644 -0.352918 -0.339197 -0.345566 0.434418 0.112295 -0.683034 -0.372538 -0.449091 0.488848 -0.235805 -0.240699 -0.248513 -0.399711 -0.433355 -0.226785 -0.238839 -0.250245 0.252884 0.198799 0.230294 0.256625 0.189140 0.196080 0.211221 0.211894 0.197949 0.250215 0.253651 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1.42623 1.50045 1.50615 1.52481 1.61813 1.71721 1.72901 22.29337 22.34191 22.47965 22.50828 22.53976 22.54809 22.55116 22.56147 22.57295 22.60579 22.62978 22.64359 22.65193 22.66746 22.66913 22.68384 22.70358 22.76847 22.77470 31.56907 41.53099 41.55483 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 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6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13242 0.85935 0.94994 0.90137 1.11524 1.11922 1.16674 0.29346 0.36516 0.34199 1.13254 0.85912 0.97686 0.86808 1.18956 1.09987 1.07736 0.39468 0.37480 0.21057 1.15941 0.83080 0.82792 0.80255 1.00290 0.90125 1.09953 0.16896 0.09367 0.24884 1.17432 0.81387 0.72458 0.67343 0.87729 0.82799 0.90855 0.07002 0.00920 0.15226 1.17431 0.81416 0.73212 0.62280 0.88302 0.90910 0.84977 0.13232 0.09578 0.12889 1.17430 0.81417 0.73219 0.62568 0.86521 0.84415 0.93685 0.11945 0.04257 0.17839 1.17441 0.81413 0.74369 0.61833 0.84055 0.80860 0.93832 0.11929 0.09280 0.18034 1.17440 0.81413 0.74320 0.62422 0.85720 0.90714 0.82356 0.12558 0.14837 0.12205 1.17440 0.81389 0.75146 0.42353 0.83913 0.84199 0.90005 -0.01361 0.02123 -0.18833 1.17472 0.81365 0.79244 0.40061 0.81062 0.74860 0.86202 0.10585 0.13870 0.00845 1.17421 0.81407 0.71998 0.74739 0.86491 0.88885 0.94983 0.10145 0.14861 0.27967 1.17438 0.81398 0.75299 0.55865 0.84580 0.84766 0.91960 0.09533 0.13007 0.21677 1.17439 0.81403 0.75093 0.55693 0.86275 0.85142 0.89924 0.21522 0.16354 0.16404 1.17442 0.81402 0.75585 0.39124 0.83290 0.82567 0.91371 0.00772 0.02520 -0.23512 1.17442 0.81412 0.75490 0.53439 0.86209 0.84163 0.90020 0.17376 0.10557 0.07044 1.17441 0.81414 0.75485 0.52717 0.84781 0.84537 0.91090 0.06881 0.14236 0.13967 1.17443 0.81416 0.75574 0.54040 0.85789 0.85395 0.88775 0.15514 0.18494 0.01697 1.17438 0.81404 0.75142 0.56428 0.85450 0.82509 0.93452 0.11293 0.14483 0.21430 1.17440 0.81406 0.75234 0.54967 0.85997 0.83840 0.91178 0.17282 0.22001 0.13141 1.17442 0.81414 0.75616 0.52484 0.85278 0.83026 0.91912 0.11991 0.19216 0.03968 1.17442 0.81414 0.75586 0.52325 0.84929 0.82133 0.93177 0.09549 0.12052 0.13842 1.17442 0.81417 0.75545 0.53582 0.86391 0.83182 0.90598 0.18493 0.18137 -0.00533 0.50929 0.27088 0.50986 0.29821 0.51287 0.25401 0.51287 0.24660 0.50970 0.29883 0.51179 0.29382 0.51588 0.27136 0.51588 0.27090 0.51175 0.28954 0.50627 0.24005 0.51012 0.25489 0.51064 0.20827 0.51611 0.24639 0.51550 0.25566 0.51587 0.25675 0.51553 0.25384 0.51388 0.22946 0.51643 0.25148 0.51571 0.25492 0.51589 0.25664 0.51557 0.25308 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 N 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 H -0.244896 -0.183449 -0.135850 -0.231512 -0.342275 -0.332963 -0.330441 -0.339841 0.436274 0.144347 -0.688968 -0.355250 -0.452493 0.494394 -0.231511 -0.225492 -0.241382 -0.390293 -0.424851 -0.223480 -0.224506 -0.242542 0.219826 0.191929 0.233120 0.240527 0.191473 0.194381 0.212758 0.213218 0.198706 0.253684 0.234991 0.281085 0.237499 0.228839 0.227383 0.230631 0.256657 0.232093 0.229362 0.227465 0.231352 0.00000 -3.41909868e-01 8.45118245e-01 1.02329085e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8690 2.1481 2.6009 3.4834 -119.7576 -137.0111 -127.1681 13.0827 -0.0620 5.8467 8.2213 -9.0322 0.8108 13.0827 -0.0620 5.8467 -17.2374 101.0211 25.7757 -20.6093 2.4140 0.5574 -18.8403 8.1009 -1.7775 -3.2616 -5391.1259 -3602.0708 -1096.6717 55.9666 -118.9134 25.1522 -204.4719 -65.8050 -222.4975 -1392.6914 -1025.1177 -658.4762 -106.9184 40.9288 -56.3194 0 -940.5366112 7.292E-9 1.104E-5 6.1123616,-6.7152029,0.6028414,9.7266378,-0.0460828,4.3468653 C01 [X(C19H21N1O2)] -0.3419099 0.8451182 1.0232909 @ -0.000002054 -0.000002612 -0.000004458 -0.000010484 0.000010306 0.000057998 -0.000036475 0.000010163 0.000007579 0.000029339 -0.000047182 -0.000005995 -0.000002271 -0.000006253 -0.000002416 0.000013230 0.000020664 0.000001542 0.000002659 0.000009852 0.000000802 -0.000001613 0.000000704 -0.000012074 0.000010795 0.000020722 -0.000005271 0.000013303 0.000009459 -0.000048539 -0.000011984 -0.000012985 0.000009154 -0.000007702 0.000001670 0.000012904 0.000002250 0.000013153 0.000007012 0.000000509 0.000006854 -0.000001416 -0.000002418 -0.000001668 0.000014502 -0.000004794 -0.000012464 -0.000000431 0.000001502 -0.000007887 -0.000001088 -0.000018980 0.000007253 -0.000001790 0.000006546 -0.000001568 -0.000008827 0.000008413 0.000007128 0.000000138 -0.000001230 -0.000001374 -0.000013789 0.000004518 0.000006384 -0.000003487 -0.000003344 -0.000003702 -0.000000622 -0.000001833 -0.000003149 0.000000182 0.000000296 -0.000006100 0.000003472 0.000000626 0.000002873 -0.000005498 0.000000683 -0.000004458 -0.000002717 -0.000001978 -0.000007006 0.000000006 -0.000004383 -0.000007400 -0.000001616 0.000000063 -0.000001360 -0.000001093 0.000001415 -0.000000438 0.000003076 -0.000003090 0.000002736 -0.000000222 0.000002562 0.000008483 -0.000008664 0.000003914 -0.000003431 0.000006185 0.000002403 -0.000005602 0.000002689 0.000001752 -0.000001041 0.000009530 0.000000298 -0.000006451 0.000003126 -0.000000098 -0.000006064 0.000005744 0.000007305 0.000001982 0.000002596 -0.000001722 -0.000004386 0.000000658 0.000002407 0.000008586 -0.000006617 -0.000000046 -0.000000246 -0.000005825 -0.000000290 0.000005856 -0.000006440 274.2087999999998 AuxInfo=1/0/N:22,17,20,21,15,16,18,19,12,13,5,6,7,8,11,14,9,10,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,21.1/rA:43OO1NCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s1s6;s4;s2s4;s10;s9;s9;s11;s12;s13;s15s16;s14;s14;s18;s19;s20s21;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000240346 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2087999999998 0 1 AuxInfo=1/0/N:22,17,20,21,15,16,18,19,12,13,5,6,7,8,11,14,9,10,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,21.1/rA:43OO1NCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s1s6;s4;s2s4;s10;s9;s9;s11;s12;s13;s15s16;s14;s14;s18;s19;s20s21;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13045.inp" -scrdir="/scratch/" chk=000240346-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 000240346 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 14 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 1 15.9949146 15.9949146 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 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 1.0078250 0 0 2 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 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| 0.000209 0.000063 0.077240 0.026432 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.741879e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1751.2451137031 262 612 262 79 79 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 0 274.2087999999998 AuxInfo=1/0/N:22,17,20,21,15,16,18,19,12,13,5,6,7,8,11,14,9,10,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,21.1/rA:43OO1NCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s1s6;s4;s2s4;s10;s9;s9;s11;s12;s13;s15s16;s14;s14;s18;s19;s20s21;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.331122 0.000000 2.916243 2.877424 0.000000 4.318037 2.474606 1.479803 0.000000 2.486539 4.335965 1.488844 2.463415 0.000000 2.489364 3.110252 1.490264 2.481442 2.436936 0.000000 1.471520 5.179507 2.478304 3.811321 1.536608 2.867091 0.000000 1.472788 4.221160 2.475622 3.820278 2.862250 1.536158 2.398862 0.000000 5.230709 3.271410 2.496708 1.536972 2.953852 3.843260 4.327817 4.965714 0.000000 5.266858 1.256215 2.524826 1.552943 3.856723 2.988043 4.999292 4.372337 2.461409 0.000000 6.552443 2.438546 3.869084 2.612305 5.046318 4.201235 6.326707 5.684315 3.242353 1.536180 0.000000 5.583609 3.389284 3.032064 2.552128 3.512539 4.420543 4.557598 5.275965 1.418549 3.065855 4.048473 0.000000 6.161533 4.496348 3.641277 2.572684 3.728223 4.922048 5.188590 6.088122 1.415418 3.496092 3.765009 2.447219 0.000000 6.600968 3.327452 4.341938 3.302862 5.443214 4.222956 6.656573 5.716688 4.312479 2.515110 1.530417 5.317564 4.713661 0.000000 6.739940 4.662058 4.368938 3.854227 4.585615 5.798711 5.557468 6.576940 2.452948 4.341358 5.086826 1.411164 2.823712 6.439509 0.000000 7.230047 5.521843 4.815718 3.871640 4.757234 6.193318 6.089787 7.248506 2.455225 4.657852 4.866242 2.827783 1.414168 5.952853 2.447363 0.000000 7.486851 5.592539 5.112579 4.374385 5.121419 6.564988 6.253491 7.462163 2.837644 5.003441 5.436486 2.451368 2.449507 6.715281 1.416030 1.413862 0.000000 6.642299 3.476227 4.770815 4.087155 5.992920 4.231154 6.974909 5.558840 5.311662 3.120772 2.556526 6.165758 5.934501 1.419579 7.394598 7.205226 7.854136 0.000000 7.043740 4.585866 4.969855 3.888673 5.774785 4.899329 7.072726 6.388236 4.773620 3.581064 2.567076 5.991954 4.799380 1.417690 7.009912 6.024739 7.027511 2.442916 0.000000 7.123781 4.789559 5.696589 5.159792 6.772085 4.915065 7.659102 6.106070 6.468647 4.421767 3.858745 7.425410 6.988986 2.459019 8.673953 8.305862 9.068247 1.412280 2.821460 0.000000 7.502622 5.649540 5.867382 5.006876 6.582764 5.504059 7.751325 6.872958 6.037069 4.760558 3.867907 7.284188 6.056802 2.460392 8.350609 7.307079 8.364331 2.824258 1.413764 2.444582 0.000000 7.541284 5.737208 6.191617 5.555154 7.044293 5.512974 8.026820 6.744689 6.784409 5.105778 4.376420 7.920857 7.046133 2.846066 9.102684 8.355147 9.298691 2.451360 2.449970 1.414870 1.413767 0.000000 4.584859 3.278375 2.164385 1.122107 2.773262 2.800567 4.205946 4.221771 2.165473 2.160042 2.639545 3.458419 2.621843 2.903230 4.618098 4.033792 4.850635 3.841874 3.107548 4.719749 4.146784 4.851713 0.000000 2.769609 4.911572 2.162335 2.776151 1.119728 2.737012 2.176439 3.296301 3.395907 4.226092 5.170947 4.270822 3.841800 5.313484 5.296299 4.961348 5.594468 5.916261 5.382582 6.519215 6.041852 6.579797 2.615454 0.000000 3.430288 4.655804 2.127063 2.677565 1.104215 3.396272 2.167719 3.851809 2.536536 4.122626 5.253959 2.930854 3.148760 5.881056 3.764043 3.940564 4.204885 6.608151 6.179762 7.498679 7.126780 7.736537 3.080462 1.799351 0.000000 3.426313 2.414363 2.126917 2.711567 3.394011 1.102503 3.849752 2.158933 4.117789 2.589099 3.756413 4.591906 5.282476 3.769321 6.002176 6.548983 6.855077 3.532749 4.701270 4.319422 5.321063 5.158842 3.132552 3.752956 4.230582 0.000000 2.775899 3.809080 2.162549 2.790458 2.738513 1.118818 3.302920 2.178968 4.226819 3.404177 4.300493 5.078231 5.058625 3.976209 6.423612 6.412023 6.999825 4.006042 4.373341 4.435296 4.772910 4.802805 2.643419 2.561652 3.752226 1.803300 0.000000 2.122645 5.078958 2.750056 4.096506 2.175173 3.281456 1.111635 2.676151 4.426919 5.114959 6.556903 4.303084 5.437338 7.076781 5.226040 6.197321 6.108574 7.360678 7.659097 8.171074 8.443973 8.682629 4.734794 3.096282 2.478431 4.067448 3.992960 0.000000 2.062224 6.226407 3.441476 4.639409 2.188090 3.849893 1.102719 3.329048 4.992608 5.950948 7.204032 5.255273 5.638403 7.493684 6.086714 6.424584 6.628962 7.881175 7.759861 8.491101 8.381529 8.730266 4.892304 2.481275 2.545401 4.883422 4.089371 1.810107 0.000000 2.062545 4.831341 3.439756 4.654380 3.846064 2.187483 3.328211 1.102548 5.925489 5.036500 6.221614 6.304150 7.015108 6.021743 7.633474 8.234162 8.507963 5.632524 6.668616 5.957700 6.948651 6.618278 4.918539 4.083732 4.885275 2.538297 2.485240 3.664092 4.111942 0.000000 2.122800 4.061318 2.743474 4.101106 3.272906 2.172881 2.673510 1.111093 5.065465 4.481215 5.916854 5.074237 6.321116 6.170300 6.324360 7.366033 7.370387 5.990066 7.009683 6.688501 7.618415 7.474193 4.745617 3.984023 4.068125 2.464152 3.096222 2.467669 3.663590 1.810306 0.000000 7.345262 2.550125 4.657818 3.496483 5.931767 4.949153 7.135452 6.353244 3.953613 2.141670 1.104292 4.469317 4.526451 2.181527 5.398469 5.447176 5.832716 2.833139 3.327611 4.182011 4.533411 4.879298 3.701694 6.168191 6.099195 4.325230 5.174134 7.240721 8.066533 6.857115 6.443908 0.000000 6.948033 3.242578 4.174125 2.731169 5.118204 4.777595 6.532679 6.271742 2.912750 2.175488 1.104633 3.851545 3.039145 2.172536 4.680317 4.040038 4.761967 3.462563 2.648573 4.629919 4.059031 4.871783 2.598158 5.165880 5.135638 4.540346 4.807283 6.800796 7.304814 6.904667 6.539353 1.794824 0.000000 5.206258 2.890237 2.819091 2.724663 3.537445 4.047131 4.312968 4.730734 2.168895 2.974296 4.215438 1.095583 3.432466 5.444632 2.188676 3.923214 3.451156 6.061943 6.313418 7.336754 7.548534 8.001631 3.801258 4.460457 3.178471 4.096037 4.892770 3.872960 5.144301 5.740096 4.342292 4.522208 4.298439 0.000000 6.264538 4.897374 3.906084 2.778549 3.917605 4.983843 5.436956 6.235748 2.178524 3.741448 3.744076 3.441613 1.097451 4.373482 3.921066 2.180129 3.443272 5.661449 4.155653 6.556346 5.312365 6.413176 2.357709 3.715657 3.532567 5.389433 4.874390 5.884204 5.821868 7.065069 6.646149 4.641952 2.949512 4.335948 0.000000 7.253122 5.157318 5.063004 4.726100 5.299522 6.446028 6.059227 7.066644 3.444497 5.069160 5.890094 2.174900 3.919503 7.294584 1.095793 3.440593 2.180518 8.154765 7.971617 9.473334 9.318375 10.000767 5.587587 6.123787 4.484799 6.591819 7.185026 5.543183 6.586578 8.127739 6.655164 6.064273 5.577027 2.522587 5.016853 0.000000 8.042681 6.493201 5.734704 4.749709 5.556592 7.064965 6.902859 8.146523 3.446284 5.546423 5.551471 3.923573 2.178703 6.520422 3.441669 1.095805 2.179736 7.848885 6.383400 8.868505 7.603450 8.765627 4.714059 5.597680 4.740992 7.457552 7.163208 7.096699 7.127244 9.106075 8.340560 6.144641 4.605724 5.018971 2.508395 4.347794 0.000000 8.451993 6.598037 6.175177 5.470133 6.106858 7.638471 7.160860 8.483532 3.933414 6.055959 6.420563 3.444199 3.442935 7.722835 2.183076 2.180256 1.095771 8.884190 7.998242 10.106693 9.339127 10.314846 5.925698 6.575430 5.131251 7.930969 8.082522 6.961295 7.455759 9.543829 8.348476 6.740792 5.698382 4.359233 4.348826 2.513721 2.512015 0.000000 6.610988 2.946376 4.746969 4.213856 6.110569 4.170909 6.965423 5.372701 5.414200 3.003120 2.749540 6.039101 6.240487 2.178329 7.288872 7.458778 7.922455 1.096744 3.436176 2.179666 3.921001 3.445151 4.256082 6.222875 6.723378 3.261401 4.211988 7.199858 7.953743 5.441207 5.619990 2.730720 3.813291 5.760832 6.151038 7.930757 8.207827 8.944179 0.000000 7.322385 4.964222 5.107035 3.875368 5.735774 5.323374 7.149111 6.826745 4.443988 3.815257 2.771247 5.727919 4.166254 2.179035 6.586110 5.286642 6.402245 3.438197 1.097266 3.918691 2.177904 3.442282 3.018085 5.302949 5.965967 5.274691 4.827054 7.743630 7.749496 7.237704 7.434913 3.589382 2.391888 6.230598 3.408892 7.599753 5.510314 7.314723 4.343524 0.000000 7.447971 5.285875 6.303572 5.946733 7.416196 5.338235 8.142168 6.339779 7.315112 5.141187 4.731179 8.176871 7.946235 3.449150 9.466893 9.270870 9.962135 2.175650 3.917277 1.095824 3.438585 2.179756 5.608869 7.214067 8.216533 4.646921 4.916529 8.612940 8.999829 6.024169 6.877192 4.923864 5.595446 7.968927 7.566665 10.205779 9.881338 11.009994 2.506841 5.014506 0.000000 8.084055 6.625554 6.576988 5.709848 7.107788 6.278744 8.297282 7.609975 6.626666 5.653265 4.743512 7.947503 6.443340 3.450271 8.934486 7.629862 8.798580 3.920117 2.177783 3.439272 1.095873 2.179550 4.736202 6.434319 7.606135 6.226801 5.451339 9.070006 8.816895 7.684778 8.424343 5.447478 4.741155 8.312953 5.567941 9.948301 7.783415 9.729692 5.016857 2.504342 4.346489 0.000000 8.145202 6.756482 7.083535 6.547751 7.852742 6.290309 8.748081 7.400643 7.805167 6.164017 5.472050 8.963278 8.033606 3.941697 10.155091 9.347274 10.330709 3.444535 3.443621 2.182392 2.181050 1.095634 5.804189 7.310177 8.598111 5.977009 5.495519 9.459594 9.396787 7.145071 8.188972 5.954354 5.947494 9.033050 7.343686 11.061941 9.714864 11.345745 4.350774 4.347705 2.513632 2.513167 0.000000 C19H21NO2 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 0 274.2087999999998 AuxInfo=1/0/N:22,17,20,21,15,16,18,19,12,13,5,6,7,8,11,14,9,10,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,21.1/rA:43OO1NCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s1s6;s4;s2s4;s10;s9;s9;s11;s12;s13;s15s16;s14;s14;s18;s19;s20s21;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3298723 0.2124977 0.1542407 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= 15225 NPrTT= 77553 LenC2= 13550 LenP2D= 42865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 9.46D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 250 252 253 254 255 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -940.215869729308 -940.322714407862 -0.106844678554 -940.406171078331 -0.083456670469 -939.729699703922 0.676471374409 -940.477847571415 -0.748147867493 -940.532597571096 -0.054749999681 -940.536301085054 -0.003703513958 -940.536756899476 -0.000455814422 -940.536784612171 -0.000027712695 -940.536790139610 -0.000005527439 -940.536533975782 0.000256163828 -940.536534853711 -0.000000877929 -940.536534418609 0.000000435102 -940.536535073972 -0.000000655363 -940.536535094252 -0.000000020280 -940.536535096034 -0.000000001783 -940.536535096254 -0.000000000219 -940.536535096250 0.000000000004 -940.536535096 18 9.357421742469e+02 -5.691630562795e+03 2.064106739749e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845571. IVT= 228148 IEndB= 228148 NGot= 939524096 MDV= 345774118 LenX= 345774118 LenY= 345705033 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602630070. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 3.76D+02 7.46D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 5.42D+01 1.31D+00. 129 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 2.07D-01 5.52D-02. 129 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 5.84D-05 6.73D-04. 85 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 1.22D-08 9.71D-06. 5 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 1.32D-12 1.25D-07. 2 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 8.27D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 608 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.485 -38.779 191.686 14.567 25.108 184.585 404.156 -88.019 320.171 45.160 82.609 403.307 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4867.300S 2018-01-25T12:24:43.000+01:00 -18.76464 -18.75207 -13.99788 -9.99758 -9.94743 -9.93420 -9.93234 -9.92900 -9.92661 -9.91811 -9.91634 -9.91589 -9.91497 -9.91480 -9.91454 -9.91442 -9.91440 -9.91375 -9.91346 -9.91314 -9.91081 -9.90891 -0.96241 -0.92610 -0.84584 -0.78745 -0.78473 -0.72768 -0.70715 -0.69342 -0.68246 -0.68174 -0.65843 -0.64079 -0.59363 -0.58260 -0.55554 -0.55414 -0.54300 -0.53447 -0.50375 -0.48664 -0.47244 -0.46322 -0.44503 -0.43630 -0.42642 -0.41723 -0.41487 -0.40931 -0.40810 -0.40225 -0.39409 -0.38428 -0.38160 -0.38052 -0.37905 -0.37105 -0.35981 -0.35068 -0.34646 -0.34068 -0.33040 -0.32568 -0.32446 -0.31401 -0.30998 -0.30788 -0.30608 -0.30436 -0.29541 -0.25187 -0.23879 -0.23495 -0.23355 -0.23085 -0.20323 -0.19595 -0.17259 -0.08274 -0.04890 -0.04648 -0.04534 -0.03328 0.05924 0.06764 0.08175 0.08384 0.08949 0.09177 0.09909 0.10253 0.11216 0.11563 0.12142 0.12180 0.12539 0.12992 0.13330 0.13489 0.14094 0.14327 0.14834 0.15204 0.15992 0.16105 0.16571 0.16648 0.17091 0.18224 0.18591 0.19337 0.19466 0.19764 0.20166 0.20982 0.21386 0.21836 0.21954 0.22993 0.23597 0.24440 0.24902 0.26402 0.26524 0.27016 0.27654 0.27981 0.28791 0.29690 0.30133 0.30666 0.31309 0.31975 0.32904 0.33254 0.33735 0.34034 0.34398 0.35468 0.35513 0.35798 0.36202 0.36448 0.36564 0.37231 0.37888 0.38572 0.38813 0.39242 0.39456 0.40062 0.40552 0.40837 0.41170 0.41288 0.42604 0.42927 0.43253 0.44451 0.45606 0.46002 0.46254 0.47500 0.47943 0.48939 0.49986 0.50627 0.52447 0.52745 0.54722 0.55735 0.56446 0.57140 0.58424 0.60082 0.60612 0.61723 0.62196 0.62651 0.63555 0.65319 0.65465 0.66592 0.68088 0.69811 0.70822 0.72936 0.75386 0.76502 0.78765 0.80122 0.80868 0.83783 0.86815 0.88146 0.89598 0.90293 0.90682 0.91595 0.92242 0.92843 0.94267 0.95037 0.96034 0.97335 0.98462 0.99254 1.00332 1.02523 1.03053 1.03644 1.05581 1.08519 1.09727 1.10241 1.11899 1.12224 1.12969 1.13736 1.14875 1.16032 1.17502 1.18357 1.18455 1.20760 1.21455 1.25277 1.27333 1.27844 1.29506 1.34575 1.36087 1.42621 1.50047 1.50617 1.52480 1.61812 1.71721 1.72903 22.29337 22.34192 22.47965 22.50828 22.53976 22.54809 22.55117 22.56148 22.57295 22.60579 22.62978 22.64359 22.65194 22.66746 22.66914 22.68384 22.70359 22.76846 22.77471 31.56907 41.53100 41.55484 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 N 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 H -0.244930 -0.183454 -0.135788 -0.231483 -0.342309 -0.332814 -0.330303 -0.339917 0.436380 0.144445 -0.689080 -0.355297 -0.452555 0.494463 -0.231575 -0.225462 -0.241341 -0.390276 -0.424937 -0.223598 -0.224523 -0.242437 0.219739 0.191913 0.233113 0.240484 0.191432 0.194339 0.212740 0.213233 0.198705 0.253712 0.235026 0.281035 0.237519 0.228866 0.227352 0.230617 0.256662 0.232116 0.229409 0.227471 0.231309 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 O O N C C C C C C C C C C C C C C C C C C C -0.244930 -0.183454 -0.135788 -0.011743 0.082717 0.099103 0.076776 0.072021 0.436380 0.144445 -0.200342 -0.074262 -0.215035 0.494463 -0.002709 0.001889 -0.010724 -0.133614 -0.192821 0.005811 0.002947 -0.011129 0.00000 -1.39098298e-01 -1.10458913e+00 -7.99151365e-01 2.48485073e+02 -3.87785772e+01 1.91686000e+02 1.45665361e+01 2.51075053e+01 1.84584538e+02 -12.2949 -7.7254 -0.9108 -0.0005 -0.0004 -0.0003 18.1270 19.6234 25.1829 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 16.9077 19.2041 24.6021 40.8243 54.7462 60.6889 83.4764 95.0524 129.8337 178.3506 196.0245 224.5081 240.2955 276.1850 299.2641 308.7890 324.8051 347.6273 399.2956 403.1794 404.4027 448.5088 462.8045 469.3475 481.1891 529.4448 574.5724 592.3159 610.3368 616.9549 630.7252 688.1877 704.7843 709.8334 750.2584 767.2859 790.9860 797.0695 821.5487 843.2746 849.6216 854.8681 858.6345 859.9255 916.9746 922.3170 935.1410 938.0896 978.1507 982.1219 989.4772 990.4229 996.5686 999.7763 1006.3152 1025.2020 1026.4804 1028.0204 1051.9786 1060.4821 1077.9705 1084.0119 1092.1646 1105.3784 1133.3657 1152.6434 1172.5292 1172.9698 1184.0601 1184.6638 1189.0410 1193.8474 1198.9091 1199.9323 1232.6492 1262.2845 1268.4390 1272.7760 1297.5794 1312.0964 1328.6898 1332.4758 1339.9764 1350.4061 1373.1805 1380.9687 1381.5059 1390.1552 1439.8907 1440.5478 1443.1453 1448.3402 1453.3699 1455.7057 1464.4822 1477.7550 1481.5883 1591.3610 1592.3346 1605.4754 1608.2453 1629.7801 2828.5779 2861.9738 2878.1948 2955.3601 2962.4307 3011.5798 3051.1073 3074.2757 3078.1706 3079.1977 3083.4122 3114.0638 3116.7266 3123.8490 3128.3581 3135.9722 3140.5117 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