Gaussian 09 GINC-KIMIK2019 CBGUSER 000253720 EM64L-G09RevD.01 15-Feb-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 300.2294999999998 0 1 AuxInfo=1/0/N:23,24,19,20,21,22,15,16,17,18,7,9,12,14,11,13,6,10,8,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,24.1/rA:40O1NNN2N2C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s1s3s6;s3;s4s5s6;s7;s2s4;s9;s3s5;s11;s11;s13;s13;s15;s16;s17;s18;s19s20;s21s22;s7;s7;s9;s9;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26795.inp" -scrdir="/scratch/" chk=000253720.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 000253720 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 16 14 14 14 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 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 9 9 9 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 8 6 7 12 8 9 14 10 12 10 14 8 10 11 25 26 13 27 28 15 16 29 17 18 30 19 31 20 32 21 33 22 34 23 35 23 36 24 37 24 38 39 40 1.2207 1.3977 1.475 1.3965 1.4387 1.4916 1.4208 1.3866 1.3666 1.3978 1.3161 1.4429 1.4379 1.5105 1.1243 1.1144 1.5089 1.1125 1.1228 1.4014 1.4021 1.0826 1.4029 1.4011 1.1033 1.398 1.0878 1.397 1.0953 1.3966 1.0922 1.3984 1.0879 1.3987 1.089 1.399 1.0891 1.3993 1.0891 1.3982 1.0891 1.0889 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 8 8 9 10 10 2 2 8 2 2 2 11 11 25 1 1 3 3 3 3 13 13 27 4 4 5 7 7 15 2 2 4 9 9 17 3 3 5 11 11 19 11 11 20 13 13 21 13 13 22 15 15 23 16 16 23 17 17 24 18 18 24 19 19 20 21 21 22 2 2 2 3 3 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 7 12 12 9 14 14 12 14 8 10 10 11 25 26 25 26 26 3 6 6 13 27 28 27 28 28 5 6 6 15 16 16 4 29 29 17 18 18 5 30 30 19 31 31 20 32 32 21 33 33 22 34 34 23 35 35 23 36 36 24 37 37 24 38 38 20 39 39 22 40 40 125.2186 106.5581 128.1629 118.4411 122.2678 119.1214 105.6102 116.4995 131.0807 106.0251 122.8903 110.7998 108.5323 109.3206 110.035 111.5194 106.4989 120.082 128.2258 111.6899 110.928 109.2766 108.2738 112.0511 109.9674 106.168 128.8605 109.7164 121.4232 120.3899 119.4148 120.1951 112.0804 123.7693 124.1486 119.501 120.458 120.0406 125.1355 116.14 118.7232 119.7283 120.4969 119.7748 119.7754 119.8376 120.3868 119.8879 119.6999 120.412 119.805 120.519 119.6756 120.1627 119.8576 119.9796 120.1367 119.8438 120.0194 120.1195 119.9 119.9805 120.1868 119.8317 119.9815 120.0012 119.987 120.0118 119.96 120.008 120.032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 12 12 6 6 6 12 12 12 6 6 7 7 9 9 14 14 8 8 8 14 14 14 8 8 9 9 12 12 10 10 14 14 10 10 2 2 10 10 2 2 8 8 2 2 25 25 26 26 3 3 27 27 28 28 7 7 16 16 7 7 15 15 9 9 18 18 9 9 17 17 11 11 31 31 11 11 32 32 13 13 33 33 13 13 34 34 15 15 35 35 16 16 36 36 17 17 37 37 18 18 38 38 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 6 6 6 6 7 7 7 7 7 7 12 12 12 12 8 8 8 8 9 9 9 9 9 9 14 14 14 14 10 10 12 12 10 10 14 14 8 8 8 8 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 8 10 8 10 11 25 26 11 25 26 4 29 4 29 1 6 1 6 13 27 28 13 27 28 5 30 5 30 5 6 2 29 4 6 3 30 1 3 1 3 4 5 4 5 15 16 15 16 15 16 17 18 17 18 17 18 19 31 19 31 20 32 20 32 21 33 21 33 22 34 22 34 23 35 23 35 23 36 23 36 24 37 24 37 24 38 24 38 20 39 20 39 19 39 19 39 22 40 22 40 21 40 21 40 1.1051 -178.1796 178.4686 -0.8162 91.6804 -29.241 -145.022 -85.1048 153.9738 38.1927 1.0577 -179.398 178.3181 -2.1376 -1.7471 178.7653 -176.9685 3.5438 -98.9878 136.9861 21.7627 76.3873 -47.6388 -162.8621 -3.2303 177.188 -178.4204 1.9979 -179.7726 0.2816 -0.8298 179.6279 179.8263 -0.2334 1.3104 -179.1178 -1.18 178.2557 178.0013 -2.563 0.3445 -179.6061 -179.0134 1.036 93.1382 -87.0039 -146.8339 33.024 -28.8821 150.9757 72.8155 -107.4214 -164.756 15.0071 -46.9281 132.835 179.6014 -0.4368 -0.2553 179.7065 -179.6136 0.5599 0.2446 -179.5819 179.7505 -0.3868 -0.0136 179.8491 -179.6237 0.1692 0.1381 179.931 0.1098 179.9927 -179.8523 0.0306 -0.088 179.9627 179.7376 -0.2118 -0.0791 179.8934 -179.9408 0.0318 -0.1707 179.9435 -179.9653 0.1489 0.046 179.9607 -179.8368 0.0778 -0.0569 -179.9716 179.8923 -0.0223 0.0468 179.9925 -179.9257 0.02 0.0786 -179.8671 179.9642 0.0185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 240 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 13486 LenP2D= 42636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 9.30D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 81 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00137 0.00228 0.00361 0.00917 0.01056 0.01183 0.01397 0.01499 0.01522 0.01755 0.01900 0.01962 0.01979 0.02060 0.02076 0.02078 0.02092 0.02101 0.02103 0.02106 0.02112 0.02116 0.02118 0.02121 0.02151 0.02166 0.02346 0.02498 0.02922 0.03517 0.04162 0.04665 0.05375 0.05702 0.06283 0.06474 0.09719 0.10344 0.12208 0.12966 0.13521 0.13621 0.14996 0.15527 0.15822 0.15956 0.15987 0.15997 0.16005 0.16019 0.16037 0.16085 0.17991 0.18874 0.19497 0.19672 0.21558 0.21707 0.21969 0.22057 0.22568 0.22745 0.23066 0.23551 0.24138 0.24569 0.25165 0.25497 0.26544 0.29656 0.30180 0.31473 0.31652 0.32083 0.32255 0.32591 0.32955 0.33089 0.33503 0.34383 0.34415 0.34705 0.34891 0.34914 0.34927 0.34945 0.34958 0.35019 0.35056 0.35379 0.35833 0.38359 0.38874 0.40374 0.41505 0.41720 0.41870 0.42288 0.43321 0.43456 0.44396 0.44760 0.45395 0.45573 0.45643 0.45864 0.46369 0.47034 0.48343 0.49660 0.54787 0.58734 0.64895 RFO step: Lambda=-2.23348283D-08. 1 2 0.00058411 0.00000015 0.00000008 0.00000001 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 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 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 2.41258 2.63905 2.81530 2.63483 2.72658 2.82304 2.64582 2.64196 2.55268 2.62293 2.50709 2.72151 2.69217 2.88380 2.08198 2.08753 2.87731 2.08814 2.08868 2.67802 2.67970 2.05601 2.68074 2.67572 2.06780 2.67003 2.07466 2.66996 2.07234 2.66631 2.07212 2.67234 2.07382 2.67282 2.07046 2.67319 2.07075 2.67513 2.07052 2.66999 2.07044 2.07077 2.07034 2.22302 1.84750 2.21136 2.05250 2.14833 2.08231 1.81751 1.99321 2.28556 1.84861 2.14868 1.97785 1.86353 1.86177 1.92749 1.93114 1.89868 2.12311 2.23513 1.92494 1.97639 1.89649 1.82983 1.93083 1.93857 1.88715 2.20416 1.92836 2.15065 2.10386 2.09589 2.08343 1.98277 2.12785 2.17256 2.10341 2.10033 2.07917 2.20044 2.00888 2.07384 2.10286 2.09120 2.08911 2.09682 2.07833 2.10804 2.10119 2.08817 2.09382 2.10404 2.08872 2.09042 2.09339 2.09424 2.09555 2.09901 2.09067 2.09349 2.09818 2.09164 2.09337 2.09494 2.09250 2.09573 2.09084 2.09510 2.09724 2.08884 2.09706 2.09728 0.07361 -3.09568 -3.12030 -0.00641 1.54501 -0.58095 -2.60886 -1.53379 2.62344 0.59552 0.00754 -3.13807 3.09727 -0.04834 0.00738 -3.13586 3.13794 -0.00531 -2.04659 2.08379 0.06939 1.10561 -1.04720 -3.06159 -0.00597 3.12677 3.12440 -0.02605 3.13619 0.00079 -0.00517 3.14056 -3.13135 0.00330 0.00704 -3.12540 -0.01855 3.12483 -3.12835 0.01504 0.00364 -3.13198 3.12026 -0.01536 1.57908 -1.56333 -2.61431 0.52646 -0.51105 2.62973 0.93302 -2.23433 3.06681 -0.10054 -1.12050 1.99533 -3.13516 0.01159 0.00724 -3.12919 3.13696 -0.00400 -0.00544 3.13679 3.11594 -0.02487 -0.00020 -3.14102 -3.11207 0.02745 0.00412 -3.13954 -0.00409 -3.14024 3.13235 -0.00379 0.00051 3.13713 3.14145 -0.00511 -0.00269 3.13950 3.13812 -0.00288 -0.00516 -3.14119 3.13851 0.00248 -0.00090 -3.13782 3.13524 -0.00168 0.00269 3.13960 -3.13392 0.00299 0.00167 3.14070 -3.14051 -0.00148 0.00223 -3.13680 3.13825 -0.00078 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00004 -0.00003 -0.00001 0.00001 0.00007 -0.00008 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00015 0.00006 0.00012 0.00004 0.00009 0.00011 0.00018 0.00012 0.00015 0.00021 -0.00006 0.00004 -0.00009 0.00001 -0.00072 -0.00044 -0.00045 -0.00018 0.00009 0.00019 0.00015 -0.00016 -0.00007 -0.00011 0.00014 0.00003 0.00041 0.00030 -0.00011 -0.00002 0.00005 -0.00005 0.00004 -0.00006 -0.00001 0.00010 0.00032 0.00002 0.00041 0.00011 -0.00001 0.00007 -0.00008 0.00000 -0.00046 -0.00044 -0.00050 -0.00048 -0.00053 -0.00051 0.00000 0.00023 -0.00011 0.00013 0.00005 0.00028 -0.00008 -0.00009 -0.00010 -0.00011 0.00007 0.00025 0.00009 0.00027 0.00020 -0.00020 -0.00003 -0.00044 -0.00023 -0.00024 0.00000 -0.00001 0.00003 0.00004 0.00004 0.00005 -0.00002 0.00002 -0.00020 -0.00015 0.00005 -0.00004 0.00046 0.00036 0.00001 -0.00002 0.00003 -0.00001 0.00004 -0.00001 0.00003 -0.00001 -0.00005 0.00000 -0.00009 -0.00004 -0.00004 -0.00006 0.00005 0.00004 0.00001 0.00003 0.00004 0.00006 2.41256 2.63906 2.81528 2.63483 2.72664 2.82296 2.64586 2.64194 2.55269 2.62295 2.50707 2.72153 2.69219 2.88382 2.08200 2.08754 2.87737 2.08816 2.08868 2.67802 2.67968 2.05600 2.68068 2.67573 2.06781 2.67001 2.07463 2.66997 2.07232 2.66630 2.07211 2.67231 2.07380 2.67279 2.07045 2.67316 2.07074 2.67509 2.07051 2.66997 2.07042 2.07075 2.07033 2.22295 1.84751 2.21142 2.05263 2.14830 2.08221 1.81749 1.99323 2.28560 1.84858 2.14867 1.97786 1.86349 1.86178 1.92748 1.93120 1.89863 2.12312 2.23511 1.92496 1.97624 1.89649 1.82980 1.93083 1.93871 1.88720 2.20412 1.92839 2.15065 2.10388 2.09590 2.08341 1.98278 2.12787 2.17253 2.10345 2.10030 2.07916 2.20045 2.00895 2.07375 2.10287 2.09121 2.08909 2.09683 2.07835 2.10801 2.10118 2.08820 2.09381 2.10406 2.08872 2.09041 2.09340 2.09425 2.09553 2.09902 2.09067 2.09349 2.09821 2.09164 2.09333 2.09492 2.09252 2.09573 2.09083 2.09511 2.09724 2.08883 2.09706 2.09729 0.07376 -3.09561 -3.12018 -0.00637 1.54510 -0.58083 -2.60868 -1.53367 2.62358 0.59574 0.00748 -3.13803 3.09718 -0.04833 0.00667 -3.13630 3.13748 -0.00549 -2.04650 2.08397 0.06954 1.10544 -1.04726 -3.06170 -0.00583 3.12680 3.12481 -0.02575 3.13608 0.00077 -0.00512 3.14051 -3.13131 0.00325 0.00703 -3.12530 -0.01823 3.12485 -3.12793 0.01515 0.00362 -3.13191 3.12017 -0.01536 1.57862 -1.56376 -2.61481 0.52599 -0.51157 2.62923 0.93302 -2.23409 3.06671 -0.10041 -1.12045 1.99562 -3.13523 0.01150 0.00715 -3.12930 3.13703 -0.00375 -0.00535 3.13706 3.11614 -0.02508 -0.00024 -3.14145 -3.11230 0.02721 0.00413 -3.13956 -0.00406 -3.14020 3.13240 -0.00374 0.00049 3.13715 3.14126 -0.00527 -0.00263 3.13946 3.13858 -0.00252 -0.00515 -3.14122 3.13854 0.00247 -0.00086 -3.13783 3.13527 -0.00169 0.00264 3.13960 -3.13401 0.00295 0.00163 3.14064 -3.14046 -0.00145 0.00224 -3.13677 3.13829 -0.00072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000007 0.002394 0.000584 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.140599e-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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 9 9 9 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 8 6 7 12 8 9 14 10 12 10 14 8 10 11 25 26 13 27 28 15 16 29 17 18 30 19 31 20 32 21 33 22 34 23 35 23 36 24 37 24 38 39 40 1.2767 1.3965 1.4898 1.3943 1.4428 1.4939 1.4001 1.3981 1.3508 1.388 1.3267 1.4402 1.4246 1.526 1.1017 1.1047 1.5226 1.105 1.1053 1.4171 1.418 1.088 1.4186 1.4159 1.0942 1.4129 1.0979 1.4129 1.0966 1.411 1.0965 1.4141 1.0974 1.4144 1.0956 1.4146 1.0958 1.4156 1.0957 1.4129 1.0956 1.0958 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 8 8 9 10 10 2 2 8 2 2 2 11 11 25 1 1 3 3 3 3 13 13 27 4 4 5 7 7 15 2 2 4 9 9 17 3 3 5 11 11 19 11 11 20 13 13 21 13 13 22 15 15 23 16 16 23 17 17 24 18 18 24 19 19 20 21 21 22 2 2 2 3 3 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 7 12 12 9 14 14 12 14 8 10 10 11 25 26 25 26 26 3 6 6 13 27 28 27 28 28 5 6 6 15 16 16 4 29 29 17 18 18 5 30 30 19 31 31 20 32 32 21 33 33 22 34 34 23 35 35 23 36 36 24 37 37 24 38 38 20 39 39 22 40 40 127.3698 105.854 126.7014 117.5995 123.0902 119.3074 104.1359 114.2025 130.9528 105.9177 123.1104 113.3224 106.7722 106.6715 110.4371 110.6462 108.7862 121.6455 128.0634 110.291 113.2389 108.6611 104.8418 110.6282 111.072 108.1255 126.289 110.4866 123.2234 120.5423 120.0856 119.372 113.6042 121.9167 124.4787 120.5166 120.3398 119.1274 126.0758 115.1004 118.822 120.4849 119.8172 119.6973 120.1388 119.0793 120.7819 120.3895 119.6433 119.9672 120.5526 119.6751 119.7722 119.9422 119.9911 120.0659 120.2644 119.7867 119.9482 120.2169 119.8421 119.941 120.0312 119.8914 120.0767 119.7964 120.0403 120.1628 119.6817 120.1527 120.1654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 12 12 6 6 6 12 12 12 6 6 7 7 9 9 14 14 8 8 8 14 14 14 8 8 9 9 12 12 10 10 14 14 10 10 2 2 10 10 2 2 8 8 2 2 25 25 26 26 3 3 27 27 28 28 7 7 16 16 7 7 15 15 9 9 18 18 9 9 17 17 11 11 31 31 11 11 32 32 13 13 33 33 13 13 34 34 15 15 35 35 16 16 36 36 17 17 37 37 18 18 38 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 6 6 6 6 7 7 7 7 7 7 12 12 12 12 8 8 8 8 9 9 9 9 9 9 14 14 14 14 10 10 12 12 10 10 14 14 8 8 8 8 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 8 10 8 10 11 25 26 11 25 26 4 29 4 29 1 6 1 6 13 27 28 13 27 28 5 30 5 30 5 6 2 29 4 6 3 30 1 3 1 3 4 5 4 5 15 16 15 16 15 16 17 18 17 18 17 18 19 31 19 31 20 32 20 32 21 33 21 33 22 34 22 34 23 35 23 35 23 36 23 36 24 37 24 37 24 38 24 38 20 39 20 39 19 39 19 39 22 40 22 40 21 40 21 4.2175 -177.3692 -178.7802 -0.367 88.5227 -33.2857 -149.4765 -87.8798 150.3118 34.1209 0.4319 -179.7981 177.4604 -2.7695 0.4231 -179.6717 179.7905 -0.3043 -117.2611 119.3921 3.976 63.3467 -60.0001 -175.4162 -0.3422 179.1506 179.0149 -1.4923 179.6903 0.0455 -0.296 179.9408 -179.413 0.1893 0.4033 -179.0724 -1.0628 179.0397 -179.241 0.8615 0.2083 -179.4495 178.7776 -0.8802 90.4748 -89.5719 -149.7891 30.1642 -29.2808 150.6725 53.4583 -128.0175 175.7155 -5.7603 -64.2 114.3242 -179.6313 0.6641 0.4151 -179.2895 179.7344 -0.2291 -0.3117 179.7248 178.5302 -1.425 -0.0117 -179.9669 -178.3083 1.5728 0.2363 -179.8826 -0.2345 -179.9223 179.4705 -0.2173 0.0292 179.7441 179.9921 -0.293 -0.1539 179.8799 179.8012 -0.165 -0.2956 -179.9771 179.8234 0.1419 -0.0518 -179.7839 179.6358 -0.0962 0.154 179.8857 -179.5605 0.1713 0.0957 179.9488 -179.9382 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2294999999998 AuxInfo=1/0/N:23,24,19,20,21,22,15,16,17,18,7,9,12,14,11,13,6,10,8,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,24.1/rA:40O1NNN2N2C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s1s3s6;s3;s4s5s6;s7;s2s4;s9;s3s5;s11;s11;s13;s13;s15;s16;s17;s18;s19s20;s21s22;s7;s7;s9;s9;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.118215 0.000000 2.306599 3.752735 0.000000 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0.81410 0.75601 0.51605 0.88622 0.92359 0.81136 0.05046 0.15308 0.14843 1.17439 0.81412 0.75661 0.50946 0.90141 0.90177 0.81760 0.17412 -0.01070 0.18754 1.17439 0.81414 0.75667 0.52238 0.88995 0.92375 0.80496 0.01939 0.13697 0.19321 1.17439 0.81414 0.75646 0.52223 0.88451 0.91380 0.82102 0.06218 0.09270 0.19749 0.49833 0.23024 0.50855 0.25563 0.50981 0.25037 0.49695 0.23718 0.51244 0.21983 0.50981 0.24400 0.52045 0.24781 0.51042 0.20201 0.51526 0.22228 0.52030 0.24129 0.51904 0.24940 0.51908 0.25020 0.51899 0.24983 0.51895 0.24903 0.51891 0.24643 0.51880 0.24569 -0.1494 2.9650 -2.0840 3.6272 -107.4251 -143.9999 -149.3195 2.7907 -2.1012 17.5364 26.1564 -10.4184 -15.7380 2.7907 -2.1012 17.5364 19.3949 97.1145 -17.9815 -13.3640 -36.3493 36.3608 -6.4652 14.5101 -24.2222 5.3034 -6829.9134 -3338.6022 -858.8140 -50.8561 3.5999 -3.0022 232.2986 56.8115 69.3346 -1693.5332 -1387.5262 -757.7357 170.7052 15.4510 -24.0774 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2294999999998 AuxInfo=1/0/N:23,24,19,20,21,22,15,16,17,18,7,9,12,14,11,13,6,10,8,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,24.1/rA:40O1NNN2N2C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s1s3s6;s3;s4s5s6;s7;s2s4;s9;s3s5;s11;s11;s13;s13;s15;s16;s17;s18;s19s20;s21s22;s7;s7;s9;s9;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.143064 0.000000 2.375844 3.735525 0.000000 4.761962 2.297192 4.109460 0.000000 4.246627 3.586864 2.430645 2.485579 0.000000 2.443593 1.396525 2.365814 2.319122 2.474457 0.000000 3.218693 1.489790 4.635178 3.727828 4.993229 2.587536 0.000000 1.276684 2.580855 1.442844 3.690896 2.972217 1.440163 3.247204 0.000000 2.814786 5.056091 1.493891 5.603119 3.758090 3.754178 5.723944 2.512110 0.000000 3.723715 2.251921 2.723509 1.398063 1.387992 1.424634 3.709923 2.518959 4.215056 0.000000 3.740502 2.519613 5.264336 4.514788 5.723295 3.430502 1.526043 3.923046 6.243808 4.505411 0.000000 4.438436 1.394294 4.501139 1.350820 3.521116 2.226705 2.578060 3.647588 5.948623 2.168349 3.415604 0.000000 3.883315 6.009540 2.518931 6.366054 4.354313 4.706373 6.701942 3.586923 1.522609 4.998503 6.948431 6.816074 0.000000 3.658497 4.068895 1.400109 3.615978 1.326694 2.712517 5.278648 2.499585 2.497935 2.279580 5.954437 4.407213 3.105470 0.000000 5.134707 3.381115 6.467901 4.964169 6.560344 4.474545 2.556385 5.193534 7.532247 5.290914 1.417149 3.802532 8.146449 6.985714 0.000000 3.344724 3.367836 5.059578 5.331616 6.000333 3.803270 2.551317 3.811274 5.763355 4.993360 1.418037 4.449973 6.284227 5.950203 2.447537 0.000000 4.002896 5.920954 3.066356 6.374702 4.665843 4.759791 6.516920 3.780115 2.554273 5.118700 6.455365 6.724653 1.418584 3.643875 7.540704 5.645987 0.000000 5.201459 7.310783 3.665694 7.449095 5.208957 5.963279 8.067175 4.885762 2.549746 6.081051 8.360033 8.034392 1.415928 3.946570 9.551084 7.693895 2.443897 0.000000 5.990870 4.627890 7.329958 6.064809 7.509486 5.555686 3.856852 6.132482 8.283775 6.338268 2.456875 5.025965 8.694157 7.870163 1.412917 2.829525 7.888676 10.088114 0.000000 4.549342 4.616690 6.122703 6.368653 7.025513 5.029771 3.850920 5.014872 6.715335 6.091670 2.453363 5.531063 6.979466 6.967272 2.822560 1.412883 6.102805 8.351305 2.447458 0.000000 5.366590 7.151637 4.410279 7.452421 5.713150 6.034689 7.744686 5.155900 3.851722 6.266318 7.517945 7.866367 2.455248 4.769672 8.489307 6.622948 1.410951 2.821628 8.657756 6.837686 0.000000 6.314575 8.343490 4.850917 8.395480 6.170491 7.027836 9.091915 6.017965 3.852485 7.079717 9.209030 9.016832 2.457710 5.010357 10.320315 8.440037 2.825365 1.414144 10.703746 8.905108 2.445626 0.000000 5.750372 5.136231 7.181049 6.690899 7.718361 5.789943 4.363854 6.058816 7.925164 6.689814 2.837822 5.775346 8.170683 7.862989 2.447811 2.451922 7.239684 9.540755 1.414395 1.414593 7.891875 10.047533 0.000000 6.386475 8.276702 5.154483 8.398898 6.391740 7.060817 8.953208 6.132584 4.363364 7.162225 8.840870 8.944591 2.841026 5.358803 9.847317 7.975198 2.450552 2.448674 10.059605 8.236235 1.415617 1.412896 9.306377 0.000000 2.555819 2.092984 4.349195 4.355468 5.178944 2.727275 1.101737 2.919994 5.234803 4.042120 2.171814 3.374346 6.329901 5.218016 3.413942 2.693271 6.279903 7.670964 4.592159 4.082239 7.573825 8.765465 4.859314 8.726021 0.000000 4.196847 2.093812 5.540139 4.008018 5.639664 3.379446 1.104675 4.191475 6.672551 4.295091 2.176675 2.716695 7.722821 6.073113 2.702637 3.418145 7.593234 9.064372 4.093355 4.594870 8.828338 10.125689 4.866911 10.023478 1.793881 0.000000 3.559140 5.664848 2.123465 6.033681 4.042451 4.354953 6.392121 3.220984 1.104997 4.659869 7.087915 6.475198 2.173669 2.779125 8.389016 6.711094 3.465867 2.636255 9.229431 7.735594 4.628256 4.048092 8.940117 4.863726 5.846039 7.252676 0.000000 2.221763 5.008786 2.073463 5.991780 4.500590 3.874586 5.391744 2.455823 1.105280 4.665445 5.860697 6.096352 2.179480 3.360920 7.219244 5.260068 2.903700 3.246493 7.946370 6.219680 4.220036 4.465516 7.512237 4.859031 4.745913 6.352972 1.789574 0.000000 5.318137 2.175272 5.577896 2.161580 4.541011 3.265906 2.873122 4.652042 7.012005 3.225195 3.580017 1.087996 7.878129 5.484762 3.593331 4.820015 7.726822 9.111816 4.826725 5.797018 8.836425 10.075079 5.803011 9.953725 3.814708 2.628886 7.540376 7.106028 0.000000 4.486605 5.162774 2.111267 4.550120 2.087383 3.804523 6.360855 3.445543 2.614366 3.289516 6.997590 5.448928 2.879771 1.094231 8.029501 6.899575 3.626804 3.342457 8.856904 7.847176 4.563521 4.346810 8.775612 4.872719 6.255961 7.163126 2.642737 3.664681 6.514409 0.000000 5.737520 3.455273 6.922420 4.779309 6.708149 4.726482 2.762365 5.661417 8.103087 5.370592 2.181935 3.542216 8.811547 7.301966 1.097862 3.443299 8.300468 10.198632 2.176834 3.920391 9.291549 11.024495 3.440864 10.617975 3.744855 2.499011 8.881537 7.856212 3.035706 8.368738 0.000000 2.426166 3.416010 4.354328 5.421898 5.686183 3.514177 2.740045 3.136902 4.876077 4.822242 2.173711 4.679710 5.460280 5.419345 3.436968 1.096634 4.944803 6.856670 3.926107 2.187405 6.015018 7.667238 3.450055 7.308019 2.476879 3.733341 5.808998 4.266976 5.235421 6.316964 4.343399 0.000000 3.327617 5.095692 2.869354 5.777838 4.446188 4.074112 5.584406 3.176789 2.757653 4.608958 5.407332 5.961889 2.180238 3.606794 6.473326 4.572020 1.096520 3.437841 6.798706 5.021657 2.176865 3.921882 6.153970 3.443490 5.406930 6.675330 3.824362 2.875520 6.914395 3.904711 7.265174 3.927460 0.000000 5.541456 7.659936 3.926208 7.732376 5.413063 6.289090 8.450053 5.209674 2.752248 6.356672 8.912418 8.361753 2.178937 4.134569 10.149662 8.336564 3.439326 1.097420 10.795414 9.111795 3.919045 2.178381 10.322118 3.441305 7.985151 9.388873 2.373941 3.469059 9.448796 3.423572 10.734622 7.454198 4.345730 0.000000 7.053897 5.442197 8.302995 6.658109 8.283336 6.443917 4.733189 7.131168 9.308704 7.098677 3.448121 5.628175 9.690322 8.748809 2.178162 3.925155 8.850254 11.072511 1.095639 3.441354 9.557849 11.649437 2.180296 10.959748 5.543343 4.795742 10.249206 9.010851 5.255442 9.732533 2.504496 5.021724 7.769307 11.793964 0.000000 4.773433 5.427031 6.333848 7.146202 7.493341 5.626525 4.725997 5.361465 6.700032 6.706265 3.444657 6.416409 6.796205 7.264742 3.918338 2.176061 5.827685 8.108156 3.440666 1.095794 6.424466 8.549170 2.179338 7.802606 4.783854 5.545486 7.749870 6.145638 6.778679 8.049632 5.016153 2.518491 4.802740 8.921671 4.347350 0.000000 5.808983 7.382291 5.104289 7.732980 6.247756 6.403420 7.889610 5.647965 4.727595 6.663742 7.454943 8.067285 3.446123 5.458958 8.298924 6.493672 2.174820 3.917297 8.293932 6.487472 1.095673 3.438893 7.441364 2.180082 7.812707 8.974311 5.596303 4.991015 8.966331 5.370642 9.148898 6.019721 2.503888 5.014714 9.135518 6.003374 0.000000 7.307332 9.342071 5.768709 9.290229 6.975168 8.001240 10.124937 6.999085 4.726605 7.978367 10.286505 9.977393 3.447822 5.826736 11.403578 9.528212 3.920985 2.178184 11.796595 9.995658 3.440200 1.095628 11.139147 2.179053 9.777555 11.143987 4.727533 5.355497 11.043912 5.038116 12.092345 8.740176 5.017503 2.505087 12.737960 9.621488 4.346549 0.000000 6.689133 6.199293 8.068315 7.648927 8.617010 6.800086 5.459657 7.018338 8.736443 7.649714 3.933624 6.785824 8.844027 8.736871 3.441059 3.444839 7.802704 10.174029 2.180157 2.181649 8.296438 10.560016 1.095803 9.705521 5.934474 5.942471 9.783024 8.323258 6.785755 9.600330 4.345593 4.357086 6.747168 11.015420 2.511875 2.512230 7.721416 11.638843 0.000000 7.416931 9.235295 6.218854 9.295441 7.320744 8.052241 9.902045 7.173279 5.458924 8.107965 9.694443 9.860670 3.936600 6.354015 10.633201 8.786651 3.443134 3.442460 10.740707 8.916948 2.182277 2.179962 9.927719 1.095577 9.713903 10.977792 5.938936 5.932890 10.846038 5.831328 11.426541 8.173881 4.348033 4.346952 11.597969 8.417369 2.512793 2.512505 10.230137 0.000000 0.3759450 0.1442434 0.1174256 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= 262 262 262 262 262 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 13251 LenP2D= 41805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 9.37D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 260 260 260 260 260 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1026.15406932423 -1026.03515480169 0.118914522547 -1026.38939743777 -0.354242636081 -1026.45142025686 -0.062022819095 -1026.49199125695 -0.040571000090 -1026.50224512334 -0.010253866388 -1026.50357974314 -0.001334619796 -1026.50368765015 -0.000107907015 -1026.50371432672 -0.000026676570 -1026.50364631604 0.000068010685 -1026.50364652242 -0.000000206384 -1026.50364684081 -0.000000318395 -1026.50364703368 -0.000000192869 -1026.50364707620 -0.000000042518 -1026.50364707893 -0.000000002729 -1026.50364707916 -0.000000000225 -1026.50364707924 -0.000000000089 -1026.50364707927 -0.000000000026 -1026.50364708 18 1.022125068943e+03 -6.201186968692e+03 2.246073078927e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.87977706e-02 1.16653539e+00 -8.19892745e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 7 7 7 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 0.011452935 0.053172816 -0.057540367 -0.005831635 -0.006279077 -0.001275983 -0.003693456 -0.015469543 0.014139402 0.011199846 -0.001450702 0.004132621 0.011204672 -0.006361964 0.009996590 -0.002011266 -0.010349299 0.011784165 0.002306916 -0.000958744 -0.017988118 -0.008421566 -0.044587081 0.042773162 0.001134755 -0.001448819 -0.015478626 -0.005522401 0.013375049 -0.016591620 0.001413202 -0.006666229 -0.007602369 -0.021961152 -0.004987773 0.001591535 0.000398633 -0.007642805 -0.007749865 -0.001036504 0.007312107 -0.011927707 0.003273101 -0.001906093 0.000777512 -0.009884794 0.000513641 -0.004586580 0.007627418 0.003395792 -0.002867726 -0.002809958 -0.002962151 0.000073752 0.009447026 0.001492667 0.006203031 -0.006923874 0.006999709 0.000057644 0.005573023 0.008386196 0.000884826 -0.009686815 -0.001561667 0.005631778 0.001698491 0.009673200 0.004511941 -0.004919147 0.007427540 0.006032472 0.004386727 -0.003165416 0.012801715 -0.004687662 0.000777637 0.005345419 0.003799113 0.001814341 0.004803173 0.001879200 -0.005550362 0.011567608 0.003238272 0.000327082 -0.000691074 0.004986144 0.002139685 -0.002747552 0.004267307 -0.004850117 -0.000509971 0.000889123 -0.000842207 -0.001305405 0.001744654 0.000023840 -0.001804166 -0.002347861 -0.005561457 -0.001444436 0.003928788 0.001083412 0.002227680 -0.002928823 0.003473435 -0.000338221 0.001919088 0.004079432 0.000409101 -0.004013216 -0.000466831 0.002200547 0.001029021 0.004238029 0.001909842 -0.002117319 0.003362726 0.002594270 0.057540367 0.011169878 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1026.51570257965 -1026.51572685168 -0.000024272025 -1026.51572600072 0.000000850958 -1026.51572701166 -0.000001010945 -1026.51572703360 -0.000000021941 -1026.51572704011 -0.000000006506 -1026.51572704096 -0.000000000853 -1026.51572704105 -0.000000000087 -1026.51572704108 -0.000000000029 -1026.51572704 9 1.021527356734e+03 -6.135955583369e+03 2.213764031682e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.752199 -14.080817 -14.075368 -14.012354 -14.003633 -10.025775 -9.987296 -9.974796 -9.970522 -9.960620 -9.959175 -9.954929 -9.930295 -9.926899 -9.918525 -9.917479 -9.917365 -9.916740 -9.916300 -9.915836 -9.915489 -9.915169 -9.913666 -9.909678 -0.974352 -0.954756 -0.914453 -0.853674 -0.827121 -0.788349 -0.785067 -0.733064 -0.712224 -0.704200 -0.685483 -0.682657 -0.652847 -0.647629 -0.624825 -0.588446 -0.560144 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22.547725 22.584098 22.603853 22.607946 22.644114 22.646889 22.664628 22.672284 22.687511 22.765142 22.771822 31.460883 31.497082 31.504979 31.559560 41.570379 29.117490 22.044599 22.045327 22.045730 22.046703 15.956547 15.955969 15.954656 15.953149 15.957066 15.951587 15.956626 15.955445 15.955599 15.954904 15.955914 15.955004 15.955696 15.956245 15.955933 15.954694 15.956244 15.955890 15.954520 2.061926 2.068707 2.092849 2.077914 1.976834 1.521647 1.543506 1.705486 1.631054 1.726627 1.606358 1.606542 1.685817 1.658736 1.698491 1.745547 1.487101 1.472614 1.591299 1.531179 1.535661 1.448862 1.553059 1.117785 1.110383 1.300817 1.399312 1.397619 1.332014 1.328465 1.370513 1.319871 1.412866 1.298257 1.642390 1.248522 1.303516 1.261046 1.740868 1.695495 1.357339 1.384878 1.422187 1.000073 1.061526 1.430042 1.434880 1.365449 1.377242 1.727693 1.755554 1.701980 1.173030 1.192371 1.381453 1.566641 1.890985 1.944664 1.836599 1.908031 1.802194 1.424163 1.493845 1.426874 1.408480 2.038256 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2.489733 2.445321 2.559772 2.711454 2.677817 2.609215 2.903155 2.825811 2.833447 2.869494 2.840621 2.869513 2.797675 2.869949 2.828894 2.863715 2.953600 2.886958 2.833732 2.892773 2.834261 2.989845 2.895629 2.925389 2.778796 2.701827 2.641945 2.769904 2.756159 2.795997 2.629007 2.666730 2.727302 2.920130 2.754339 2.846653 2.835897 2.938923 2.845813 2.943370 3.680390 3.656628 3.166442 3.202494 3.668999 4.102686 5.251323 57.408584 57.408264 57.406469 57.402407 57.398302 57.410231 57.410219 57.406380 57.406147 57.398794 57.402034 57.403404 57.386832 57.386484 57.394443 57.396403 57.394015 57.381657 57.381991 80.073122 80.071885 80.069263 80.068677 105.841779 1.021527356734D+03 PT38239.600S 2018-02-15T03:42:01.000+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 O N N N 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 -0.273770 -0.137975 -0.165294 -0.046098 0.053020 0.108219 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0.75613 0.52251 0.93673 0.85747 0.80887 0.15251 0.05290 0.14042 1.17443 0.81417 0.75667 0.53450 0.87143 0.92885 0.79900 0.04592 0.12386 0.18285 1.17443 0.81417 0.75610 0.53625 0.91594 0.86680 0.81793 0.03345 0.12905 0.19479 0.50708 0.22112 0.51254 0.25895 0.51274 0.24475 0.50073 0.22125 0.51174 0.22605 0.51297 0.22777 0.51616 0.26132 0.50952 0.20203 0.51496 0.24023 0.51592 0.25088 0.51575 0.25588 0.51566 0.25507 0.51554 0.25463 0.51570 0.25452 0.51562 0.25313 0.51541 0.25232 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 O N N N 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 -0.301511 -0.143580 -0.178981 -0.038605 0.053461 0.132476 -0.594325 0.229480 -0.553587 -0.153383 0.487760 -0.214715 0.518396 -0.211657 -0.384882 -0.384464 -0.355911 -0.446647 -0.228174 -0.228819 -0.227663 -0.216124 -0.231687 -0.238923 0.271805 0.228515 0.242514 0.278018 0.262211 0.259259 0.222526 0.288444 0.244813 0.233200 0.228369 0.229265 0.229827 0.229783 0.231245 0.232271 0.00000 -8.44889606e-02 1.07512590e+00 -7.63662527e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2147 2.7327 -1.9410 3.3588 -104.6107 -142.8538 -151.6646 1.1780 0.2437 18.5798 28.4324 -9.8108 -18.6216 1.1780 0.2437 18.5798 -13.8128 74.6225 -20.6845 2.6390 -27.6273 25.9429 -7.8162 16.7368 -26.0761 -1.6235 -7677.8133 -3035.8384 -951.7526 -157.2782 251.6129 10.3945 256.2277 186.2936 134.2789 -1826.7269 -1634.6933 -720.4922 223.1448 38.0459 -48.7858 0 -1026.515727 6.971E-9 1.047E-5 21.1387688,-7.2940738,-13.844695,0.8757858,0.1811931,13.8136395 C01 [X(C19H16N4O1)] -0.084489 1.0751259 -0.7636625 @ 0.000001438 -0.000029811 0.000000951 0.000013620 -0.000007312 0.000005361 -0.000018057 0.000022271 -0.000034629 -0.000008413 -0.000004685 0.000014911 -0.000014336 0.000006420 0.000005687 0.000004468 0.000012863 -0.000030299 0.000003437 -0.000003289 0.000007624 0.000002842 0.000034313 0.000014797 0.000008882 -0.000004601 -0.000004812 0.000024815 -0.000002713 0.000006498 -0.000003774 0.000009498 0.000002296 -0.000002519 -0.000002649 0.000000935 0.000014677 0.000028264 0.000026443 -0.000007142 -0.000021062 -0.000006985 0.000000036 -0.000000029 0.000003231 0.000005296 -0.000006790 -0.000010187 -0.000006434 -0.000003071 -0.000025058 -0.000010387 0.000000188 0.000011326 -0.000006921 0.000003544 -0.000003530 0.000011144 0.000007104 0.000004467 -0.000019296 -0.000004045 -0.000005964 0.000000923 -0.000007872 -0.000005066 -0.000000272 -0.000002391 -0.000002112 0.000016371 0.000004395 0.000003890 -0.000003531 -0.000003164 -0.000010686 -0.000004027 -0.000005481 -0.000005222 -0.000001134 -0.000009824 -0.000000972 0.000005901 -0.000009780 0.000005392 -0.000005833 0.000000179 0.000003105 -0.000000823 -0.000002459 0.000013071 -0.000006197 0.000008543 0.000001695 0.000004658 0.000001827 0.000012491 -0.000002900 -0.000009276 0.000011221 0.000001225 0.000006916 0.000002177 -0.000003453 0.000001373 -0.000003003 0.000003895 -0.000003711 0.000001353 -0.000004710 -0.000001152 -0.000003038 0.000005050 0.000002741 -0.000002382 -0.000001592 -0.000003856 -0.000003111 0.000003072 -0.000001417 -0.000001866 300.2294999999998 AuxInfo=1/0/N:23,24,19,20,21,22,15,16,17,18,7,9,12,14,11,13,6,10,8,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,24.1/rA:40O1NNN2N2C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s1s3s6;s3;s4s5s6;s7;s2s4;s9;s3s5;s11;s11;s13;s13;s15;s16;s17;s18;s19s20;s21s22;s7;s7;s9;s9;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000253720 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C19H16N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2294999999998 0 1 AuxInfo=1/0/N:23,24,19,20,21,22,15,16,17,18,7,9,12,14,11,13,6,10,8,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,24.1/rA:40O1NNN2N2C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s1s3s6;s3;s4s5s6;s7;s2s4;s9;s3s5;s11;s11;s13;s13;s15;s16;s17;s18;s19s20;s21s22;s7;s7;s9;s9;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30072.inp" -scrdir="/scratch/" chk=000253720-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 000253720 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 16 14 14 14 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 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000101 0.000030 0.095450 0.027333 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.627828e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1874.1484224816 272 640 272 83 83 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 40 40 40 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 0 300.2294999999998 AuxInfo=1/0/N:23,24,19,20,21,22,15,16,17,18,7,9,12,14,11,13,6,10,8,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,24.1/rA:40O1NNN2N2C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s1s3s6;s3;s4s5s6;s7;s2s4;s9;s3s5;s11;s11;s13;s13;s15;s16;s17;s18;s19s20;s21s22;s7;s7;s9;s9;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.143065 0.000000 2.375844 3.735525 0.000000 4.761962 2.297192 4.109460 0.000000 4.246627 3.586864 2.430645 2.485579 0.000000 2.443593 1.396525 2.365814 2.319122 2.474457 0.000000 3.218693 1.489791 4.635179 3.727828 4.993229 2.587536 0.000000 1.276685 2.580855 1.442844 3.690896 2.972217 1.440163 3.247204 0.000000 2.814787 5.056091 1.493891 5.603119 3.758090 3.754178 5.723945 2.512111 0.000000 3.723716 2.251921 2.723509 1.398063 1.387992 1.424634 3.709924 2.518959 4.215056 0.000000 3.740502 2.519613 5.264337 4.514789 5.723296 3.430503 1.526043 3.923047 6.243809 4.505412 0.000000 4.438436 1.394293 4.501138 1.350820 3.521116 2.226705 2.578060 3.647588 5.948622 2.168349 3.415604 0.000000 3.883314 6.009540 2.518931 6.366054 4.354313 4.706373 6.701942 3.586922 1.522608 4.998502 6.948431 6.816073 0.000000 3.658498 4.068895 1.400109 3.615978 1.326693 2.712517 5.278648 2.499585 2.497935 2.279579 5.954437 4.407213 3.105470 0.000000 5.134707 3.381115 6.467901 4.964168 6.560344 4.474545 2.556385 5.193534 7.532247 5.290915 1.417148 3.802532 8.146449 6.985713 0.000000 3.344725 3.367837 5.059579 5.331617 6.000333 3.803270 2.551317 3.811274 5.763356 4.993361 1.418036 4.449973 6.284227 5.950204 2.447536 0.000000 4.002897 5.920954 3.066357 6.374703 4.665844 4.759791 6.516921 3.780115 2.554273 5.118700 6.455365 6.724653 1.418584 3.643875 7.540704 5.645987 0.000000 5.201459 7.310783 3.665695 7.449095 5.208958 5.963280 8.067176 4.885762 2.549745 6.081051 8.360034 8.034392 1.415929 3.946571 9.551084 7.693895 2.443898 0.000000 5.990871 4.627891 7.329959 6.064810 7.509486 5.555687 3.856852 6.132483 8.283776 6.338269 2.456876 5.025965 8.694157 7.870164 1.412918 2.829525 7.888676 10.088115 0.000000 4.549343 4.616691 6.122704 6.368653 7.025513 5.029771 3.850920 5.014872 6.715335 6.091670 2.453363 5.531063 6.979465 6.967272 2.822560 1.412883 6.102804 8.351305 2.447459 0.000000 5.366590 7.151638 4.410279 7.452421 5.713150 6.034690 7.744687 5.155900 3.851722 6.266318 7.517946 7.866367 2.455248 4.769672 8.489307 6.622949 1.410952 2.821629 8.657757 6.837685 0.000000 6.314574 8.343490 4.850916 8.395479 6.170491 7.027835 9.091915 6.017964 3.852483 7.079716 9.209030 9.016832 2.457709 5.010357 10.320314 8.440037 2.825365 1.414143 10.703747 8.905107 2.445626 0.000000 5.750372 5.136231 7.181049 6.690900 7.718361 5.789943 4.363854 6.058816 7.925164 6.689814 2.837821 5.775346 8.170682 7.862989 2.447811 2.451921 7.239684 9.540755 1.414396 1.414592 7.891875 10.047533 0.000000 6.386476 8.276702 5.154483 8.398898 6.391740 7.060817 8.953208 6.132584 4.363363 7.162224 8.840870 8.944591 2.841026 5.358803 9.847316 7.975198 2.450552 2.448673 10.059605 8.236235 1.415617 1.412896 9.306377 0.000000 2.555819 2.092984 4.349195 4.355468 5.178943 2.727275 1.101737 2.919994 5.234803 4.042121 2.171815 3.374346 6.329900 5.218015 3.413942 2.693272 6.279902 7.670964 4.592160 4.082239 7.573825 8.765464 4.859314 8.726021 0.000000 4.196848 2.093812 5.540139 4.008018 5.639664 3.379446 1.104674 4.191475 6.672552 4.295091 2.176675 2.716694 7.722821 6.073113 2.702637 3.418145 7.593234 9.064373 4.093356 4.594871 8.828338 10.125688 4.866911 10.023478 1.793882 0.000000 3.559140 5.664848 2.123465 6.033681 4.042450 4.354953 6.392121 3.220984 1.104997 4.659869 7.087915 6.475197 2.173669 2.779125 8.389016 6.711095 3.465868 2.636255 9.229431 7.735594 4.628256 4.048091 8.940117 4.863726 5.846039 7.252676 0.000000 2.221763 5.008786 2.073463 5.991780 4.500590 3.874586 5.391745 2.455823 1.105280 4.665445 5.860697 6.096351 2.179479 3.360920 7.219244 5.260069 2.903700 3.246493 7.946371 6.219680 4.220037 4.465515 7.512237 4.859031 4.745912 6.352972 1.789574 0.000000 5.318137 2.175272 5.577896 2.161580 4.541011 3.265906 2.873122 4.652042 7.012006 3.225195 3.580018 1.087997 7.878129 5.484763 3.593331 4.820015 7.726823 9.111816 4.826726 5.797018 8.836426 10.075078 5.803011 9.953726 3.814708 2.628885 7.540376 7.106028 0.000000 4.486605 5.162775 2.111267 4.550121 2.087383 3.804523 6.360856 3.445543 2.614366 3.289516 6.997591 5.448928 2.879771 1.094231 8.029501 6.899576 3.626805 3.342457 8.856905 7.847176 4.563521 4.346809 8.775612 4.872719 6.255962 7.163127 2.642737 3.664681 6.514410 0.000000 5.737521 3.455274 6.922421 4.779309 6.708149 4.726482 2.762365 5.661417 8.103087 5.370592 2.181935 3.542216 8.811546 7.301966 1.097862 3.443299 8.300467 10.198632 2.176834 3.920391 9.291549 11.024495 3.440864 10.617974 3.744855 2.499011 8.881537 7.856212 3.035707 8.368738 0.000000 2.426167 3.416010 4.354329 5.421898 5.686184 3.514178 2.740046 3.136903 4.876077 4.822243 2.173711 4.679710 5.460280 5.419346 3.436968 1.096635 4.944803 6.856671 3.926107 2.187405 6.015018 7.667238 3.450054 7.308020 2.476879 3.733341 5.808999 4.266977 5.235421 6.316965 4.343399 0.000000 3.327617 5.095692 2.869354 5.777838 4.446188 4.074113 5.584407 3.176788 2.757653 4.608958 5.407333 5.961889 2.180238 3.606794 6.473326 4.572020 1.096519 3.437841 6.798707 5.021657 2.176865 3.921881 6.153970 3.443489 5.406930 6.675331 3.824362 2.875520 6.914395 3.904711 7.265174 3.927461 0.000000 5.541456 7.659936 3.926208 7.732376 5.413063 6.289090 8.450054 5.209673 2.752248 6.356672 8.912419 8.361753 2.178937 4.134569 10.149662 8.336564 3.439327 1.097420 10.795415 9.111794 3.919045 2.178380 10.322118 3.441305 7.985151 9.388873 2.373941 3.469059 9.448797 3.423572 10.734622 7.454199 4.345730 0.000000 7.053897 5.442197 8.302996 6.658109 8.283336 6.443918 4.733189 7.131168 9.308705 7.098677 3.448121 5.628175 9.690322 8.748809 2.178163 3.925155 8.850255 11.072512 1.095639 3.441354 9.557850 11.649437 2.180297 10.959748 5.543344 4.795742 10.249206 9.010851 5.255443 9.732534 2.504496 5.021724 7.769308 11.793965 0.000000 4.773433 5.427031 6.333848 7.146202 7.493341 5.626525 4.725997 5.361465 6.700032 6.706265 3.444657 6.416409 6.796205 7.264742 3.918338 2.176060 5.827684 8.108156 3.440667 1.095793 6.424466 8.549169 2.179337 7.802606 4.783853 5.545486 7.749870 6.145638 6.778679 8.049632 5.016152 2.518490 4.802740 8.921670 4.347350 0.000000 5.808983 7.382291 5.104288 7.732980 6.247756 6.403420 7.889610 5.647965 4.727594 6.663742 7.454944 8.067285 3.446122 5.458958 8.298923 6.493672 2.174819 3.917297 8.293933 6.487472 1.095672 3.438893 7.441364 2.180081 7.812707 8.974311 5.596302 4.991014 8.966331 5.370642 9.148898 6.019721 2.503888 5.014713 9.135519 6.003373 0.000000 7.307332 9.342071 5.768708 9.290229 6.975168 8.001240 10.124937 6.999085 4.726605 7.978366 10.286505 9.977392 3.447822 5.826736 11.403578 9.528212 3.920985 2.178184 11.796595 9.995657 3.440199 1.095628 11.139146 2.179052 9.777554 11.143986 4.727533 5.355496 11.043912 5.038115 12.092344 8.740176 5.017503 2.505087 12.737960 9.621487 4.346548 0.000000 6.689133 6.199293 8.068315 7.648927 8.617010 6.800086 5.459657 7.018338 8.736443 7.649714 3.933624 6.785824 8.844027 8.736871 3.441059 3.444839 7.802704 10.174030 2.180156 2.181649 8.296439 10.560016 1.095803 9.705522 5.934474 5.942471 9.783024 8.323258 6.785755 9.600331 4.345592 4.357085 6.747169 11.015420 2.511875 2.512230 7.721416 11.638843 0.000000 7.416931 9.235296 6.218854 9.295441 7.320744 8.052241 9.902046 7.173278 5.458923 8.107965 9.694443 9.860670 3.936601 6.354015 10.633201 8.786651 3.443134 3.442460 10.740708 8.916948 2.182277 2.179963 9.927719 1.095577 9.713903 10.977792 5.938936 5.932890 10.846039 5.831328 11.426541 8.173882 4.348033 4.346951 11.597970 8.417369 2.512793 2.512504 10.230137 0.000000 C19H16N4O 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 0 300.2294999999998 AuxInfo=1/0/N:23,24,19,20,21,22,15,16,17,18,7,9,12,14,11,13,6,10,8,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,24.1/rA:40O1NNN2N2C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s1s3s6;s3;s4s5s6;s7;s2s4;s9;s3s5;s11;s11;s13;s13;s15;s16;s17;s18;s19s20;s21s22;s7;s7;s9;s9;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3759450 0.1442434 0.1174256 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= 15576 NPrTT= 80752 LenC2= 13251 LenP2D= 41805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 9.37D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 260 260 260 260 260 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1026.17562668307 -1025.98508659650 0.190540086570 -1026.39521151968 -0.410124923179 -1026.43972685872 -0.044515339039 -1026.49683181618 -0.057104957464 -1026.51307935009 -0.016247533913 -1026.51543466692 -0.002355316830 -1026.51562025141 -0.000185584481 -1026.51566271947 -0.000042468060 -1026.51571280565 -0.000050086186 -1026.51571290058 -0.000000094933 -1026.51571327908 -0.000000378496 -1026.51571342251 -0.000000143434 -1026.51571346552 -0.000000043010 -1026.51571346801 -0.000000002487 -1026.51571346819 -0.000000000180 -1026.51571346823 -0.000000000044 -1026.51571346826 -0.000000000026 -1026.51571347 18 1.021527553351e+03 -6.135955778351e+03 2.213764089050e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680122. IVT= 244294 IEndB= 244294 NGot= 939524096 MDV= 250017047 LenX= 250017047 LenY= 249942622 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= 37128 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447811. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 5.48D+02 7.82D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 1.52D+02 1.64D+00. 120 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 6.48D-01 5.42D-02. 120 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 6.67D-04 1.81D-03. 97 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 1.45D-07 2.13D-05. 15 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 1.00D-11 2.14D-07. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 2.03D-15 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 595 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.548 7.537 218.825 15.412 -4.038 159.334 529.612 15.611 429.655 41.989 25.953 354.786 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4415.400S 2018-02-15T04:00:44.000+01:00 -18.75221 -14.08081 -14.07538 -14.01236 -14.00363 -10.02579 -9.98730 -9.97480 -9.97052 -9.96061 -9.95918 -9.95493 -9.93029 -9.92689 -9.91852 -9.91748 -9.91735 -9.91674 -9.91629 -9.91583 -9.91549 -9.91516 -9.91366 -9.90967 -0.97436 -0.95476 -0.91446 -0.85368 -0.82712 -0.78835 -0.78506 -0.73306 -0.71222 -0.70420 -0.68548 -0.68265 -0.65285 -0.64763 -0.62483 -0.58845 -0.56014 -0.55675 -0.55166 -0.54734 -0.53360 -0.51288 -0.48982 -0.47665 -0.47115 -0.46064 -0.44720 -0.43537 -0.42962 -0.42372 -0.41473 -0.41435 -0.41051 -0.39631 -0.38855 -0.38465 -0.38353 -0.37905 -0.37465 -0.36807 -0.36204 -0.35720 -0.33918 -0.33078 -0.33023 -0.31839 -0.31322 -0.31010 -0.30667 -0.26790 -0.25246 -0.24710 -0.23759 -0.23488 -0.23435 -0.23223 -0.22776 -0.21659 -0.20973 -0.07696 -0.06182 -0.05240 -0.05108 -0.04792 -0.04634 -0.00863 0.06741 0.07085 0.07505 0.07748 0.08358 0.08648 0.08818 0.09781 0.09997 0.10220 0.11024 0.11970 0.12130 0.12466 0.12675 0.13314 0.13434 0.14108 0.14382 0.14552 0.15914 0.16125 0.17020 0.17821 0.18312 0.19802 0.20383 0.20630 0.21124 0.21629 0.21972 0.23121 0.23571 0.24597 0.24929 0.25004 0.25803 0.26205 0.26630 0.26950 0.27536 0.27822 0.28283 0.28834 0.29134 0.29799 0.30094 0.30990 0.31397 0.31803 0.32342 0.32923 0.33285 0.33667 0.33987 0.34172 0.34946 0.35692 0.35844 0.36130 0.36838 0.36978 0.37312 0.38124 0.38535 0.39079 0.39203 0.39724 0.39945 0.40293 0.40990 0.41337 0.42235 0.42415 0.42818 0.44668 0.45128 0.45890 0.46586 0.47494 0.47657 0.48554 0.48781 0.49299 0.49549 0.50953 0.51114 0.53851 0.54220 0.56221 0.57587 0.58909 0.60073 0.60878 0.61140 0.61622 0.61990 0.63055 0.63631 0.64612 0.65058 0.66327 0.66523 0.67205 0.68536 0.69511 0.70447 0.70896 0.73190 0.74832 0.75313 0.76602 0.79959 0.81507 0.82726 0.83902 0.85332 0.85718 0.89153 0.89639 0.90192 0.90550 0.91960 0.93990 0.94171 0.95501 0.97288 0.98860 0.99085 1.00322 1.00767 1.01191 1.03607 1.05091 1.07200 1.08870 1.10997 1.11619 1.12605 1.14614 1.15428 1.16424 1.17249 1.19218 1.23607 1.25602 1.27061 1.27999 1.31961 1.35401 1.37657 1.38111 1.45418 1.47001 1.49784 1.51045 1.56539 1.74636 22.28947 22.30193 22.35249 22.43254 22.49332 22.52008 22.52391 22.54643 22.54773 22.58410 22.60385 22.60795 22.64412 22.64689 22.66463 22.67229 22.68751 22.76515 22.77183 31.46088 31.49708 31.50498 31.55956 41.57037 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 O N N N 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 -0.301445 -0.143482 -0.178916 -0.038580 0.053475 0.132443 -0.594444 0.229403 -0.553651 -0.153415 0.487997 -0.214807 0.518551 -0.211720 -0.385116 -0.384428 -0.356055 -0.446738 -0.228222 -0.228816 -0.227621 -0.216104 -0.231683 -0.238970 0.271863 0.228470 0.242527 0.278039 0.262246 0.259257 0.222529 0.288518 0.244924 0.233201 0.228374 0.229275 0.229818 0.229766 0.231238 0.232297 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 O N N N N C C C C C C C C C C C C C C C C C C C -0.301445 -0.143482 -0.178916 -0.038580 0.053475 0.132443 -0.094110 0.229403 -0.033085 -0.153415 0.487997 0.047439 0.518551 0.047537 -0.162587 -0.095910 -0.111131 -0.213537 0.000152 0.000459 0.002197 0.013662 -0.000445 -0.006673 0.00000 1.37408470e-02 1.11213745e+00 7.13374036e-01 2.97547509e+02 7.53715349e+00 2.18825408e+02 1.54116042e+01 -4.03773615e+00 1.59334032e+02 -6.2499 -3.6273 -0.0002 0.0005 0.0008 5.3731 10.3998 18.2738 26.6967 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.2510 17.8422 26.6146 39.7731 47.5253 58.6314 107.4751 122.2206 151.5978 190.0301 205.5234 242.9462 249.4429 289.8986 326.1432 338.6095 353.3485 390.5663 402.2490 405.3100 449.1658 454.9427 510.5665 524.8921 550.8526 571.2754 575.7815 615.7346 616.8297 620.6428 641.6883 670.5181 687.2882 705.5896 706.6846 721.3938 744.5234 772.8005 779.0807 795.3375 811.9068 816.5423 827.8016 854.7325 862.7685 892.7925 912.2232 932.5901 939.5994 948.9153 966.3035 979.1617 988.1107 990.3526 990.6943 999.6728 1007.8498 1026.2941 1027.2465 1037.7504 1079.4564 1087.1064 1114.9914 1163.4279 1169.7625 1174.4636 1174.5300 1183.0926 1190.7189 1192.7781 1211.1160 1218.3023 1261.5404 1285.9056 1314.3300 1326.9700 1334.8834 1343.3054 1360.3468 1368.2475 1369.0331 1385.3439 1386.7492 1393.1947 1442.7771 1443.6557 1447.0457 1460.6648 1473.6641 1479.6202 1486.5334 1488.5242 1528.6953 1595.3955 1595.9413 1614.0664 1615.6096 1636.2528 3007.5481 3026.2875 3064.0330 3096.9589 3112.6157 3117.0600 3125.7669 3125.9392 3136.1732 3137.6604 3147.8541 3149.1741 3158.4500 3163.9794 3166.4173 3232.8177 5.3852 3.9842 4.0177 5.7258 6.3283 4.8768 8.6810 5.4509 4.3473 6.5179 4.9917 5.3064 5.9399 6.4168 2.6383 6.0679 2.4145 3.7032 2.8025 2.8615 3.4697 3.8923 5.7184 5.8434 4.6427 5.2924 4.6229 6.1337 6.2615 5.3849 5.2582 5.2520 8.4635 1.8520 2.6862 2.1114 2.1446 6.8893 2.9268 4.3444 2.2173 3.9040 2.1419 1.2488 1.2549 1.4320 1.5293 2.8120 1.4884 2.3751 2.0462 1.3925 1.4958 4.5677 5.9033 1.3309 1.3218 2.2529 2.3002 5.6048 1.8812 1.6037 2.5293 1.7901 1.9620 1.0578 1.0667 2.5313 1.1737 1.1647 2.8170 2.9263 2.6735 1.6428 2.3365 1.7091 1.3371 1.7721 1.7627 1.5623 3.0235 5.3614 5.3211 2.4022 2.3047 2.1947 2.1291 1.9749 1.4390 2.2650 2.0852 1.9780 5.7032 6.0832 6.0846 5.9538 6.0240 10.8605 1.0589 1.0619 1.1036 1.1031 1.0882 1.0880 1.0867 1.0864 1.0917 1.0911 1.0961 1.0960 1.0927 1.1015 1.1015 1.0985 0.0003 0.0007 0.0017 0.0053 0.0084 0.0099 0.0591 0.0480 0.0589 0.1387 0.1242 0.1845 0.2178 0.3177 0.1653 0.4099 0.1776 0.3328 0.2672 0.2770 0.4124 0.4746 0.8783 0.9485 0.8300 1.0176 0.9030 1.3701 1.4036 1.2221 1.2757 1.3912 2.3555 0.5433 0.7904 0.6474 0.7004 2.4241 1.0467 1.6191 0.8612 1.5336 0.8648 0.5375 0.5503 0.6725 0.7498 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