Gaussian 09 GINC-KIMIK2029 CBGUSER 000283878 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.16319999999996 0 1 AuxInfo=1/0/N:15,16,7,8,9,10,13,14,5,6,11,12,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,7.3,8.3,11.3,12.3,15.2,16.2/rA:40N2N2CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s3;s3;s4;s4;s1s3;s2s4;s5;s6;s13;s14;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26206.inp" -scrdir="/scratch/" chk=000283878.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 000283878 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 14 14 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 1 1 1 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 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 1.0078250 1.0078250 1.0078250 2 2 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 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 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 2 11 12 5 7 8 11 6 9 10 12 13 17 18 14 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 15 35 16 36 37 38 39 40 1.3562 1.2956 1.2958 1.5527 1.5335 1.541 1.5316 1.5537 1.5402 1.5346 1.5315 1.4992 1.11 1.1103 1.4988 1.1111 1.1087 1.0961 1.0936 1.0985 1.0947 1.0942 1.0978 1.0946 1.0944 1.0983 1.0954 1.0936 1.0993 1.0989 1.0991 1.332 1.0922 1.3317 1.0928 1.0797 1.0794 1.0799 1.0795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 5 5 5 7 7 8 6 6 6 9 9 10 3 3 3 13 13 17 4 4 4 14 14 19 3 3 3 21 21 22 3 3 3 24 24 25 4 4 4 27 27 28 4 4 4 30 30 31 1 1 3 2 2 4 5 5 15 6 6 16 13 13 37 14 14 39 1 2 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 12 7 8 11 8 11 11 9 10 12 10 12 12 13 17 18 17 18 18 14 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 3 33 33 4 34 34 15 35 35 16 36 36 37 38 38 39 40 40 122.4953 122.5411 110.0013 109.2161 108.5382 109.8789 112.5103 106.5944 109.1839 110.2691 108.3659 109.8626 107.0736 111.9935 113.9197 108.5714 109.9791 110.2725 108.8368 104.8752 113.475 108.9922 109.6418 108.6831 110.7933 104.8792 111.5677 111.6608 111.1981 107.7397 106.5493 107.8878 111.4 112.2725 110.7718 107.7031 107.1745 107.2774 112.1522 111.5028 110.7361 107.7957 107.0863 107.3305 111.6781 111.7148 110.9896 107.9893 106.577 107.6538 120.1975 125.6526 114.1289 119.8959 125.7208 114.3656 123.209 115.45 121.337 123.5471 114.9142 121.533 123.1563 124.0266 112.817 123.1571 124.0617 112.781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 2 2 1 1 7 7 7 8 8 8 11 11 11 5 5 5 8 8 8 11 11 11 5 5 5 7 7 7 11 11 11 5 5 7 7 8 8 9 9 9 10 10 10 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 9 9 9 12 12 12 6 6 9 9 10 10 3 3 17 17 18 18 4 4 19 19 20 20 5 5 35 35 6 6 36 36 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 13 13 13 13 14 14 14 14 2 11 11 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 12 3 33 4 34 13 17 18 13 17 18 13 17 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 33 1 33 1 33 14 19 20 14 19 20 14 19 20 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 2 34 2 34 2 34 15 35 15 35 15 35 16 36 16 36 16 36 37 38 37 38 39 40 39 40 101.8995 169.7864 -8.4435 169.8624 -8.5197 62.6141 -60.6765 -174.9007 -176.7167 59.9927 -54.2314 -60.8753 175.8341 61.61 -60.7243 59.9071 -179.5283 179.0065 -60.3622 60.2024 60.4135 -178.9552 -58.3906 -62.4303 58.4632 178.3709 58.3137 179.2071 -60.8851 -179.508 -58.6146 61.2931 141.1006 -40.4754 19.1299 -162.4461 -101.3726 77.0514 -170.0966 68.6505 -45.6286 69.1078 -52.1451 -166.4242 -53.7976 -175.0506 70.6703 60.1428 -60.8585 179.7026 -178.8137 60.185 -59.2539 -56.9768 -177.9781 62.583 -60.7203 60.3464 -179.4935 178.8911 -60.0421 60.118 60.037 -178.8963 -58.7362 151.2459 -30.1961 -91.0977 87.4603 29.3915 -152.0505 -157.1776 23.543 -34.8168 145.9038 79.7126 -99.5668 144.1247 -36.732 -94.4493 84.6941 20.2818 -160.5749 -179.0128 1.0852 0.2253 -179.6766 178.8409 -0.9433 -0.2476 179.9682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 240 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= 10440 NPrTT= 51768 LenC2= 9281 LenP2D= 29421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.29D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00149 0.00205 0.00245 0.00258 0.00276 0.00325 0.00387 0.00432 0.00587 0.01056 0.01712 0.01755 0.02119 0.02467 0.02976 0.03002 0.03018 0.03064 0.03898 0.03973 0.04053 0.04513 0.04662 0.04938 0.05120 0.05259 0.05399 0.05420 0.05434 0.05516 0.05529 0.05566 0.05568 0.05595 0.05611 0.05982 0.06245 0.06724 0.09394 0.09797 0.11588 0.12779 0.13134 0.14463 0.14753 0.15019 0.15234 0.15472 0.15687 0.15919 0.15958 0.15980 0.15990 0.15996 0.16003 0.16005 0.16015 0.16024 0.16033 0.16053 0.16082 0.16120 0.16153 0.16161 0.16287 0.16476 0.19876 0.21381 0.21658 0.21970 0.22218 0.22416 0.23476 0.25331 0.26976 0.27566 0.28199 0.28903 0.29101 0.29226 0.29492 0.31148 0.32579 0.32588 0.32758 0.32815 0.33197 0.33626 0.33777 0.33785 0.33831 0.33901 0.33919 0.34144 0.34192 0.34298 0.34309 0.34327 0.34385 0.34405 0.34535 0.34773 0.34981 0.35444 0.36033 0.36077 0.36628 0.38414 0.42238 0.59172 0.61692 0.68605 0.69793 RFO step: Lambda=-1.33802978D-08. 1 2 3 0.00185511 0.00000103 0.00000000 0.00000050 0.00000003 0.00000003 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 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 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 2.77076 2.47041 2.47003 2.97527 2.91877 2.94686 2.87084 2.97648 2.94825 2.92260 2.86906 2.86108 2.09271 2.10122 2.86131 2.09884 2.09443 2.08370 2.09061 2.08535 2.09002 2.09123 2.08736 2.09065 2.09051 2.08725 2.08349 2.09095 2.08529 2.09526 2.09339 2.56322 2.08095 2.56347 2.07884 2.07113 2.07430 2.07094 2.07405 1.93690 1.93634 1.93466 1.88459 1.88505 1.92300 1.96357 1.87002 1.87961 1.94400 1.88768 1.91546 1.87382 1.96017 1.99937 1.88911 1.88120 1.91951 1.90549 1.86412 2.00923 1.86033 1.90176 1.91189 1.90973 1.86521 1.93984 1.91723 1.93375 1.89337 1.87863 1.89986 1.91922 1.94753 1.93336 1.88512 1.88862 1.88825 1.94699 1.91881 1.93360 1.88480 1.88787 1.89009 1.94730 1.92073 1.93024 1.90229 1.86520 1.89656 2.14441 2.10294 2.03581 2.14056 2.10545 2.03713 2.18286 2.02361 2.07666 2.17932 2.03037 2.07342 2.12298 2.12266 2.03754 2.12359 2.12290 2.03669 3.11986 3.13427 0.00039 3.12923 -0.00198 1.06342 -1.08507 -3.09528 -3.11185 1.02285 -0.98736 -1.09506 3.03964 1.02943 -1.04386 1.05167 -3.13179 -3.12888 -1.03334 1.06638 1.06888 -3.11877 -1.01905 -1.04909 1.04237 -3.13587 1.06610 -3.12562 -1.02068 -3.07571 -0.98425 1.12070 2.19414 -0.95489 0.05324 -3.09579 -2.06274 1.07142 -3.12742 1.03204 -0.97498 1.05468 -1.06904 -3.07606 -1.10741 3.05205 1.04503 1.04082 -1.04962 -3.13811 -3.12338 1.06936 -1.01913 -0.98829 -3.07873 1.11596 -1.15135 0.96259 3.05822 3.05198 -1.11726 0.97837 0.96909 3.08303 -1.10452 2.23316 -0.91843 -2.02624 1.10535 0.08082 -3.07077 -2.22578 0.92700 -0.09375 3.05903 1.94625 -1.18416 2.12211 -1.03274 -2.06548 1.06285 -0.02609 3.10224 -3.12229 0.01994 0.00781 -3.13315 3.13222 -0.01347 0.00419 -3.14150 -0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00080 0.00082 0.00069 0.00073 0.00074 0.00104 0.00066 0.00106 0.00068 0.00110 0.00073 -0.00075 -0.00065 -0.00060 -0.00051 -0.00074 -0.00064 0.00017 0.00021 0.00014 0.00018 0.00016 0.00020 0.00015 0.00002 0.00005 -0.00008 0.00006 0.00004 0.00002 0.00000 2.77071 2.47042 2.47002 2.97516 2.91875 2.94691 2.87089 2.97653 2.94817 2.92264 2.86906 2.86109 2.09271 2.10125 2.86128 2.09884 2.09445 2.08371 2.09060 2.08534 2.09002 2.09122 2.08736 2.09065 2.09050 2.08728 2.08350 2.09094 2.08529 2.09525 2.09340 2.56321 2.08097 2.56347 2.07884 2.07114 2.07430 2.07095 2.07406 1.93696 1.93636 1.93470 1.88463 1.88507 1.92297 1.96353 1.87000 1.87962 1.94394 1.88766 1.91545 1.87386 1.96021 1.99937 1.88923 1.88121 1.91949 1.90547 1.86403 2.00921 1.86027 1.90174 1.91196 1.90979 1.86517 1.93981 1.91723 1.93374 1.89338 1.87863 1.89991 1.91917 1.94752 1.93332 1.88519 1.88865 1.88826 1.94702 1.91889 1.93357 1.88480 1.88781 1.89007 1.94731 1.92074 1.93021 1.90230 1.86517 1.89658 2.14437 2.10291 2.03589 2.14056 2.10541 2.03717 2.18294 2.02355 2.07664 2.17932 2.03038 2.07341 2.12300 2.12272 2.03747 2.12362 2.12293 2.03662 3.12021 3.13453 0.00033 3.12873 -0.00210 1.06310 -1.08546 -3.09562 -3.11215 1.02248 -0.98769 -1.09536 3.03927 1.02910 -1.04399 1.05152 -3.13189 -3.12907 -1.03355 1.06622 1.06876 -3.11890 -1.01913 -1.04899 1.04251 -3.13575 1.06625 -3.12543 -1.02051 -3.07564 -0.98413 1.12079 2.19461 -0.95411 0.05368 -3.09504 -2.06222 1.07225 -3.12685 1.03257 -0.97437 1.05528 -1.06849 -3.07542 -1.10681 3.05261 1.04568 1.04141 -1.04909 -3.13758 -3.12285 1.06983 -1.01866 -0.98769 -3.07820 1.11650 -1.15061 0.96337 3.05902 3.05275 -1.11646 0.97919 0.96978 3.08376 -1.10378 2.23420 -0.91777 -2.02519 1.10603 0.08193 -3.07004 -2.22653 0.92635 -0.09435 3.05853 1.94551 -1.18480 2.12228 -1.03254 -2.06534 1.06303 -0.02593 3.10244 -3.12213 0.01996 0.00786 -3.13323 3.13228 -0.01343 0.00421 -3.14150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000005 0.007850 0.001855 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.809452e-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 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 2 11 12 5 7 8 11 6 9 10 12 13 17 18 14 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 15 35 16 36 37 38 39 40 1.4662 1.3073 1.3071 1.5744 1.5445 1.5594 1.5192 1.5751 1.5601 1.5466 1.5182 1.514 1.1074 1.1119 1.5141 1.1107 1.1083 1.1026 1.1063 1.1035 1.106 1.1066 1.1046 1.1063 1.1062 1.1045 1.1025 1.1065 1.1035 1.1088 1.1078 1.3564 1.1012 1.3565 1.1001 1.096 1.0977 1.0959 1.0975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 5 5 5 7 7 8 6 6 6 9 9 10 3 3 3 13 13 17 4 4 4 14 14 19 3 3 3 21 21 22 3 3 3 24 24 25 4 4 4 27 27 28 4 4 4 30 30 31 1 1 3 2 2 4 5 5 15 6 6 16 13 13 37 14 14 39 1 2 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 12 7 8 11 8 11 11 9 10 12 10 12 12 13 17 18 17 18 18 14 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 3 33 33 4 34 34 15 35 35 16 36 36 37 38 38 39 40 40 110.9764 110.944 110.848 107.9788 108.0057 110.1799 112.504 107.1444 107.6938 111.3829 108.1563 109.7475 107.3618 112.3095 114.5557 108.2378 107.785 109.9797 109.1766 106.8064 115.1205 106.5889 108.963 109.543 109.4197 106.8689 111.1448 109.8492 110.7956 108.4823 107.6375 108.8539 109.9632 111.5853 110.7735 108.0096 108.2101 108.1887 111.5544 109.9399 110.7874 107.991 108.1667 108.2939 111.5719 110.0498 110.5945 108.993 106.8683 108.6648 122.8657 120.4894 116.6435 122.6453 120.6335 116.7187 125.0689 115.9442 118.9838 124.8661 116.3314 118.7983 121.6378 121.6196 116.7426 121.6728 121.633 116.6938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 2 2 1 1 7 7 7 8 8 8 11 11 11 5 5 5 8 8 8 11 11 11 5 5 5 7 7 7 11 11 11 5 5 7 7 8 8 9 9 9 10 10 10 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 9 9 9 12 12 12 6 6 9 9 10 10 3 3 17 17 18 18 4 4 19 19 20 20 5 5 35 35 6 6 36 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 13 13 13 13 14 14 14 2 11 11 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 12 3 33 4 34 13 17 18 13 17 18 13 17 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 33 1 33 1 33 14 19 20 14 19 20 14 19 20 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 2 34 2 34 2 34 15 35 15 35 15 35 16 36 16 36 16 36 37 38 37 38 39 40 39 178.7546 179.5806 0.0223 179.2919 -0.1135 60.9292 -62.1698 -177.3465 -178.2957 58.6053 -56.5714 -62.7424 174.1585 58.9818 -59.8087 60.2565 -179.4382 -179.2714 -59.2061 61.0991 61.2425 -178.6923 -58.387 -60.1086 59.7235 -179.6722 61.0828 -179.0851 -58.4808 -176.2252 -56.3931 64.2112 125.7148 -54.7111 3.0503 -177.3756 -118.1863 61.3878 -179.1877 59.1317 -55.8621 60.4289 -61.2516 -176.2455 -63.4499 174.8696 59.8757 59.6345 -60.1389 -179.8004 -178.9567 61.2698 -58.3917 -56.6251 -176.3985 63.94 -65.9676 55.1523 175.2234 174.8656 -64.0145 56.0565 55.5248 176.6447 -63.2843 127.9505 -52.6223 -116.0952 63.332 4.6309 -175.9419 -127.5277 53.1132 -5.3713 175.2696 111.5118 -67.8473 121.5881 -59.1719 -118.3433 60.8967 -1.4946 177.7454 -178.8938 1.1424 0.4473 -179.5165 179.4629 -0.7718 0.2401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.16319999999996 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5.759907 4.331603 0.000000 2.431536 2.100294 4.832940 2.246016 5.877540 2.776092 4.701052 5.790575 2.834334 3.553652 3.726163 1.107776 5.700269 3.383676 6.697908 3.739963 6.777752 6.289624 3.779577 2.544139 4.377991 5.774239 4.283015 6.706771 6.214387 5.501773 2.611878 3.837032 3.223385 3.822306 4.402807 3.885167 4.299608 0.000000 3.225859 3.925872 2.889976 5.955109 2.227936 6.321929 3.448416 4.315402 7.232735 6.118018 2.765175 4.776423 1.101194 5.579777 2.121318 5.364483 3.123234 2.621771 7.332203 6.586929 2.971457 4.073972 4.288129 4.824387 4.523412 5.040386 7.437686 8.123127 7.346021 5.406726 7.111798 6.281031 3.027636 4.957126 0.000000 5.039505 3.967235 7.103806 2.949183 7.379765 2.231692 7.511807 8.244311 4.365667 2.882035 5.774338 3.526352 6.673201 1.100076 7.491504 2.118514 8.451402 7.400346 2.588018 3.121527 6.959832 8.556616 7.592633 9.207418 8.250111 8.364659 4.874753 4.538998 5.106804 2.338265 3.063961 3.915720 5.677754 4.097532 5.578585 0.000000 5.433010 6.267434 4.619523 8.088460 3.544723 8.145371 4.652926 5.968095 9.385125 8.371543 5.038355 6.924895 2.144904 7.185552 1.095994 6.561919 3.767412 4.128580 9.159793 8.259365 3.959599 4.799719 5.650455 6.078603 6.315796 6.800183 9.450513 10.258902 9.614529 7.606818 9.299644 8.657778 5.408442 6.877430 2.465093 7.250819 0.000000 5.683384 6.769861 4.062992 8.921648 2.818356 9.246557 4.105335 5.089947 10.075824 9.191545 4.991734 7.603259 2.146129 8.489419 1.097670 8.008970 2.486615 3.493620 10.300214 9.335078 3.779959 3.867327 5.198277 4.893036 5.485473 6.016554 10.124480 11.040121 10.120872 8.511138 10.207923 9.272757 5.394622 7.542280 3.111417 8.572353 1.867826 0.000000 5.501607 5.017178 7.231265 4.599539 7.295590 3.543546 7.268148 8.644010 5.940513 5.072459 6.257091 4.565336 6.206583 2.145300 6.626517 1.095894 8.229382 7.592902 4.163416 3.752330 6.424448 8.181268 7.496206 9.429261 8.877157 8.887461 6.048106 6.294099 6.770036 4.518751 5.426691 6.033426 6.472712 4.613656 5.191319 2.462091 6.096269 7.694888 0.000000 5.123706 4.737519 7.121800 4.001994 7.543035 2.814667 6.868573 8.478699 5.015374 5.001272 6.168790 3.906362 6.636149 2.146278 7.141241 1.097541 8.436381 8.004320 3.558323 2.467188 6.040054 7.811479 6.846754 9.270634 8.877643 8.513820 4.815870 5.434716 5.929246 4.822350 5.390981 5.926554 6.615869 3.575222 5.704322 3.109057 6.753544 8.140439 1.867143 0.000000 0.7556979 0.2245174 0.1910984 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= 202 202 202 202 202 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 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= 10440 NPrTT= 51768 LenC2= 9262 LenP2D= 29323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.43D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 202 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -655.958545344733 -656.076820058222 -0.118274713489 -656.275987551228 -0.199167493006 -655.616873140614 0.659114410613 -656.265639166094 -0.648766025480 -656.356455138799 -0.090815972705 -656.356638492565 -0.000183353765 -656.356711813891 -0.000073321326 -656.356713793072 -0.000001979181 -656.356734846871 -0.000021053799 -656.356734928655 -0.000000081783 -656.356735035795 -0.000000107140 -656.356735125703 -0.000000089908 -656.356735140060 -0.000000014358 -656.356735141844 -0.000000001783 -656.356735141931 -0.000000000087 -656.356735141944 -0.000000000013 -656.356735142 17 6.535039448582e+02 -3.671060379270e+03 1.287477734270e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 939524096 MDV= 703135463 LenX= 703135463 LenY= 703091758 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.81239065e-02 -3.72311994e-01 -1.64314268e-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 7 7 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 1 1 1 0.003312330 0.003682539 0.003399746 -0.004423206 0.004210297 -0.002051447 -0.001882298 -0.003886761 -0.002210227 0.001415274 -0.003280698 0.000002148 0.006900238 0.006229917 -0.006991525 -0.007807076 0.003495629 0.006370109 -0.006256369 0.003735813 0.004113624 -0.001049427 0.006189376 -0.000997000 0.000877932 0.006508724 0.002390622 0.005222149 0.006504164 -0.002704857 0.021466659 -0.002231616 0.005372352 -0.019915921 -0.002945057 -0.004562330 -0.005333849 0.013101859 -0.002533146 -0.002189939 0.016669143 -0.000358800 0.005133953 -0.019713055 0.008556429 0.005303013 -0.022528775 -0.002585467 -0.001254054 -0.000390450 0.000305931 -0.002430141 0.002109635 -0.001977126 0.000350969 0.003567102 -0.000437495 0.001712004 -0.001614944 -0.000430396 -0.001733032 -0.004425827 0.002939415 0.008413011 0.000248372 -0.000869971 -0.002344549 0.002946464 -0.000387214 0.007849038 -0.000531212 0.001948820 -0.000947823 -0.003219610 -0.007650697 -0.002950812 0.003656040 0.001310022 0.001162863 -0.004421075 0.006377335 -0.008288973 -0.000469448 -0.001751492 0.002606385 0.003749576 -0.000884699 0.002128133 -0.002991683 -0.004542102 -0.008543900 -0.000360090 0.000694372 0.002324961 0.001957187 0.000793593 -0.007662423 0.000123125 -0.005460037 0.007778263 -0.000657259 0.004738386 -0.005264494 -0.003033789 0.002450687 0.001996404 -0.002586996 -0.005264865 -0.007959153 -0.007961177 0.006630823 0.012369358 0.003800001 -0.006116819 0.005625253 -0.005114436 -0.010559532 -0.005710748 -0.000121005 0.012932832 0.022528775 0.006206041 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -656.370741354467 -656.370753469545 -0.000012115077 -656.370753335384 0.000000134161 -656.370753559950 -0.000000224567 -656.370753581455 -0.000000021505 -656.370753582920 -0.000000001465 -656.370753582987 -0.000000000067 -656.370753583031 -0.000000000043 -656.370753583 8 6.528355261231e+02 -3.653640170238e+03 1.279379237159e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 939524096 MDV= 703135463 LenX= 703135463 LenY= 703091758 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= 21736 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|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 1.16004 0.82998 0.90921 0.82312 0.86190 0.84402 1.12242 -0.02956 0.29260 0.23336 1.16004 0.82998 0.90885 0.82106 0.86155 0.84891 1.11990 -0.02815 0.29714 0.23586 1.17439 0.81399 0.72974 0.48968 0.84772 0.84802 0.87383 0.01719 -0.01265 -0.06002 1.17439 0.81399 0.72987 0.48923 0.85134 0.84608 0.87181 -0.00240 -0.01019 -0.04994 1.17432 0.81415 0.72574 0.67756 0.89947 0.86271 0.89743 0.19189 0.08136 0.17566 1.17431 0.81415 0.72574 0.67470 0.89546 0.85738 0.90705 0.20209 0.07163 0.17257 1.17424 0.81426 0.72473 0.71424 0.91875 0.93385 0.85647 0.21218 0.24140 0.13474 1.17428 0.81426 0.72488 0.70939 0.90875 0.86996 0.91814 0.22080 0.15510 0.22127 1.17428 0.81426 0.72496 0.71075 0.90571 0.88140 0.90970 0.21180 0.17498 0.21010 1.17424 0.81426 0.72493 0.71071 0.91953 0.93152 0.85778 0.22022 0.25680 0.13349 1.17453 0.81391 0.77863 0.50503 0.91140 0.70388 0.92798 0.04604 0.22201 0.22244 1.17453 0.81393 0.78033 0.49961 0.91048 0.70116 0.92910 0.04769 0.20590 0.21577 1.17450 0.81412 0.76276 0.44574 0.92955 0.89613 0.74135 0.06320 -0.03169 0.21964 1.17449 0.81413 0.76256 0.44208 0.76390 0.87639 0.92738 0.17493 0.01732 0.06494 1.17446 0.81428 0.75360 0.59440 0.92183 0.92666 0.76040 0.19783 0.17448 0.28279 1.17446 0.81427 0.75444 0.59318 0.77861 0.90408 0.92451 0.26303 0.18701 0.20291 0.51218 0.27586 0.50964 0.28797 0.50969 0.28081 0.51276 0.28486 0.50941 0.24837 0.51090 0.29500 0.50961 0.26883 0.51012 0.27212 0.51081 0.27887 0.51013 0.25988 0.51086 0.27585 0.50994 0.27339 0.51010 0.25968 0.51108 0.25512 0.51094 0.29086 0.50941 0.26416 0.50931 0.25199 0.50940 0.25350 0.51461 0.25255 0.51625 0.26083 0.51310 0.27186 0.51306 0.27277 0.51321 0.27201 0.51306 0.27150 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 N N 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 H H H -0.047092 -0.055140 0.278121 0.285818 -0.500297 -0.495095 -0.724853 -0.716816 -0.717930 -0.743493 -0.305855 -0.278516 -0.015297 -0.018125 -0.600709 -0.596514 0.211967 0.202389 0.209502 0.202382 0.242219 0.194103 0.221568 0.217762 0.210323 0.229988 0.213294 0.216671 0.230220 0.233802 0.198201 0.226424 0.238693 0.237096 0.232840 0.222917 0.215038 0.214172 0.214783 0.215439 0.00000 -1.24029188e-01 2.53678967e-01 -4.76185667e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3153 0.6448 -0.1210 0.7279 -88.8208 -99.5439 -100.1419 0.0527 -2.5845 -0.3340 7.3481 -3.3750 -3.9730 0.0527 -2.5845 -0.3340 12.7253 -11.1831 1.2282 6.7462 25.0009 -1.4262 -10.9643 1.1762 -0.0708 -9.4363 -5801.8555 -1588.6561 -552.6240 -73.8895 219.6667 -33.5628 14.7768 158.2295 3.6405 -1335.8649 -1123.7826 -376.5388 3.6878 85.4666 32.3783 0 -656.3707536 7.977E-9 1.214E-5 5.463096,-2.5092341,-2.9538619,0.0391909,-1.9215356,-0.2482936 C01 [X(C14H24N2)] -0.1240292 0.253679 -0.0476186 @ -0.000034934 0.000007909 -0.000019128 0.000015159 -0.000012846 0.000034337 0.000009830 -0.000027626 -0.000003912 0.000006123 0.000060164 0.000010169 -0.000016058 0.000016206 0.000031125 0.000001501 -0.000044409 -0.000006375 -0.000001886 0.000014782 0.000005795 0.000006085 0.000020393 -0.000005640 -0.000011249 -0.000037098 -0.000018224 -0.000009483 -0.000015773 -0.000015075 0.000008727 0.000018742 0.000000352 0.000005159 -0.000020497 -0.000022066 0.000017248 0.000003895 0.000007730 -0.000004289 0.000010674 -0.000002780 -0.000007472 0.000008521 0.000008044 0.000002390 0.000002782 -0.000003301 0.000001497 0.000000783 -0.000005886 0.000007034 0.000003304 -0.000006416 0.000003661 0.000004560 -0.000003494 -0.000004252 0.000004870 0.000002342 -0.000004724 0.000001272 0.000002568 -0.000001352 0.000003639 0.000001927 -0.000004270 0.000001656 -0.000003257 -0.000002003 -0.000000806 0.000005859 -0.000005060 -0.000000009 0.000004368 -0.000005353 0.000001802 0.000001883 -0.000001103 0.000002631 -0.000002323 -0.000001010 -0.000000480 -0.000004731 0.000000391 0.000001779 -0.000006011 0.000002949 -0.000005324 -0.000002697 -0.000000437 -0.000000275 -0.000005163 0.000005203 -0.000004107 -0.000003581 -0.000005281 -0.000007531 -0.000001729 0.000003967 0.000000074 0.000002019 -0.000000119 0.000003379 0.000004363 0.000001786 -0.000005720 -0.000000961 0.000005632 -0.000001977 0.000005243 0.000007569 -0.000000142 0.000007085 0.000005664 -0.000005730 0.000003276 0.000002761 -0.000003465 0.000004267 196.16319999999996 AuxInfo=1/0/N:15,16,7,8,9,10,13,14,5,6,11,12,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,7.3,8.3,11.3,12.3,15.2,16.2/rA:40N2N2CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s3;s3;s4;s4;s1s3;s2s4;s5;s6;s13;s14;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000283878 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H24N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.16319999999996 0 1 AuxInfo=1/0/N:15,16,7,8,9,10,13,14,5,6,11,12,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,7.3,8.3,11.3,12.3,15.2,16.2/rA:40N2N2CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s3;s3;s4;s4;s1s3;s2s4;s5;s6;s13;s14;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27751.inp" -scrdir="/scratch/" chk=000283878-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 000283878 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 14 14 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 1 1 1 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 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 1.0078250 1.0078250 1.0078250 2 2 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 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| 0.000210 0.000049 0.099028 0.027399 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.009970e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1065.0546578582 208 480 208 61 61 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 0 196.16319999999996 AuxInfo=1/0/N:15,16,7,8,9,10,13,14,5,6,11,12,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,7.3,8.3,11.3,12.3,15.2,16.2/rA:40N2N2CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s3;s3;s4;s4;s1s3;s2s4;s5;s6;s13;s14;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.466224 0.000000 2.484437 3.748847 0.000000 3.746171 2.480829 6.185846 0.000000 3.569325 4.638357 1.574443 7.055802 0.000000 4.650282 3.583840 7.074969 1.575085 7.790018 0.000000 2.839681 4.301615 1.544544 6.498524 2.568150 7.206208 0.000000 3.492683 4.576877 1.559413 6.983282 2.535018 8.088481 2.545420 0.000000 4.569662 3.478576 6.975252 1.560148 8.064901 2.531539 7.167398 7.555120 0.000000 4.293569 2.831571 6.490328 1.546572 7.180383 2.578584 7.130823 7.163324 2.540956 0.000000 1.307287 2.287172 1.519186 4.761909 2.503099 5.737799 2.547497 2.477175 5.629651 4.976180 0.000000 2.286567 1.307085 4.764745 1.518239 5.719088 2.505252 4.985785 5.644784 2.480476 2.545513 3.424398 0.000000 3.747163 4.690455 2.598535 6.876225 1.514020 7.318926 3.103063 3.922870 8.063889 7.066213 3.050821 5.601937 0.000000 4.736331 3.797316 6.934890 2.607376 7.356476 1.514141 7.127224 8.124552 3.925650 3.121358 5.663433 3.071476 6.641486 0.000000 4.949092 5.919523 3.729443 7.975041 2.547927 8.238218 3.872480 4.979501 9.194536 8.230546 4.363612 6.714523 1.356400 7.427640 0.000000 5.014505 4.430476 7.008239 3.699579 7.307933 2.545813 6.990438 8.352271 4.942003 4.396225 5.939765 3.754995 6.383176 1.356533 6.955189 0.000000 4.491034 5.661325 2.190109 8.088790 1.107416 8.817396 2.806528 2.729885 9.036401 8.260549 3.454293 6.708839 2.159725 8.392594 2.674545 8.268626 0.000000 3.930557 4.734430 2.187393 7.147164 1.111918 7.979889 3.511102 2.707170 8.188190 7.032722 2.704395 5.939404 2.152810 7.531024 3.202909 7.632234 1.781797 0.000000 5.660548 4.485657 8.094591 2.171028 8.806374 1.110659 8.279909 9.041128 2.705259 2.786508 6.710528 3.444950 8.350534 2.156684 9.277704 3.243794 9.851418 8.928758 0.000000 4.774372 3.967617 7.195158 2.200873 8.007595 1.108326 7.089841 8.241284 2.713778 3.525722 5.984168 2.731701 7.519959 2.153355 8.366073 2.659131 8.972495 8.337658 1.782236 0.000000 2.834382 4.233748 2.197758 6.258418 2.822014 6.739765 1.102645 3.515951 7.055732 6.983334 2.829840 4.762525 2.771965 6.517955 3.379123 6.211051 3.180547 3.837554 7.841789 6.570577 0.000000 3.934728 5.390914 2.184012 7.603887 2.807396 8.294089 1.106303 2.776350 8.243624 8.221145 3.497288 6.090413 3.454770 8.177432 3.937626 7.966716 2.591337 3.797321 9.373501 8.146886 1.792527 0.000000 2.753750 4.168269 2.194002 6.181702 3.535270 6.965011 1.103521 2.805206 6.629048 6.949046 2.802762 4.682715 4.110635 7.113430 4.933527 7.062955 3.816283 4.356492 8.008682 6.756031 1.780715 1.797416 0.000000 4.438853 5.618141 2.198335 8.030026 2.764521 9.080205 2.797322 1.105994 8.594658 8.250457 3.447768 6.650760 4.199354 9.065393 5.024182 9.192257 2.494126 3.045767 10.060444 9.179786 3.807600 2.570658 3.172486 0.000000 3.877999 4.685458 2.219485 7.078896 2.786121 8.266681 3.520026 1.106629 7.696187 7.018467 2.709566 5.874417 4.206699 8.271518 5.333895 8.622201 3.086966 2.491194 9.155191 8.558142 4.382880 3.801446 3.819761 1.790159 0.000000 3.459413 4.488725 2.207650 6.731622 3.513158 7.922267 2.788033 1.104582 7.084918 7.019064 2.761289 5.421477 4.779325 8.161725 5.861649 8.464596 3.750111 3.733864 8.840625 8.005507 3.810852 3.115540 2.594085 1.790773 1.791045 0.000000 4.683708 3.868777 7.077703 2.219516 8.250296 2.780102 7.029992 7.704015 1.106325 3.516884 5.865109 2.715281 8.217937 4.208712 9.277091 4.987443 9.161734 8.513828 3.070742 2.496982 6.870678 8.073568 6.394211 8.682995 7.995169 7.169019 0.000000 5.611154 4.425471 8.021572 2.198872 9.055971 2.759880 8.255263 8.592060 1.106249 2.792211 6.635710 3.450143 9.005083 4.193341 10.124145 5.303329 10.053225 9.124348 2.464572 3.042530 8.115425 9.336976 7.733596 9.646598 8.671392 8.130704 1.789908 0.000000 4.472669 3.434821 6.711115 2.208435 7.888926 3.510865 7.011056 7.073387 1.104526 2.780947 5.392216 2.763394 8.092849 4.786402 9.302126 5.819993 8.827156 7.943136 3.723397 3.743345 7.070666 8.056701 6.417062 8.122074 7.150516 6.516741 1.790504 1.791882 0.000000 4.157817 2.761876 6.172282 2.204841 6.638266 2.891241 6.915150 6.962104 3.514585 1.102535 4.676719 2.790331 6.398731 2.862399 7.519696 4.047612 7.740909 6.432428 3.244594 3.899217 6.700297 7.982649 6.905633 8.020971 6.764643 6.989718 4.385043 3.827757 3.780150 0.000000 5.384226 3.928042 7.595852 2.188506 8.256522 2.782137 8.221884 8.251072 2.813644 1.106484 6.080984 3.497071 8.091972 3.400611 9.222377 4.753318 9.343294 8.078107 2.533230 3.781264 8.044674 9.315889 8.018219 9.342471 8.073593 8.085269 3.830223 2.610558 3.169956 1.798318 0.000000 4.216712 2.800409 6.235733 2.193216 7.013374 3.540160 7.003241 6.681630 2.755013 1.103490 4.734807 2.835634 7.130105 4.155070 8.381577 5.372712 8.062801 6.776032 3.768231 4.366452 7.027849 8.063964 6.774455 7.786006 6.442609 6.471080 3.779946 3.101976 2.535921 1.771818 1.795413 0.000000 2.099815 2.430190 2.246775 4.827313 2.788376 5.899797 3.555698 2.814111 5.764627 4.687661 1.108765 3.724613 3.389119 5.772381 4.745108 6.214582 3.789128 2.526013 6.776999 6.334255 3.857304 4.402712 3.855807 3.820333 2.585123 3.198819 6.194753 6.680397 5.456919 4.286495 5.759907 4.331603 0.000000 2.431535 2.100294 4.832940 2.246016 5.877540 2.776092 4.701051 5.790575 2.834334 3.553652 3.726162 1.107775 5.700268 3.383676 6.697907 3.739963 6.777752 6.289624 3.779578 2.544138 4.377991 5.774239 4.283014 6.706771 6.214386 5.501772 2.611879 3.837032 3.223385 3.822306 4.402807 3.885167 4.299608 0.000000 3.225860 3.925872 2.889976 5.955109 2.227936 6.321930 3.448416 4.315402 7.232735 6.118018 2.765175 4.776423 1.101193 5.579777 2.121317 5.364484 3.123234 2.621771 7.332204 6.586929 2.971458 4.073972 4.288129 4.824388 4.523413 5.040386 7.437687 8.123127 7.346021 5.406726 7.111798 6.281031 3.027636 4.957126 0.000000 5.039505 3.967235 7.103806 2.949182 7.379765 2.231692 7.511806 8.244310 4.365667 2.882035 5.774337 3.526351 6.673200 1.100076 7.491503 2.118514 8.451401 7.400346 2.588017 3.121527 6.959831 8.556615 7.592632 9.207418 8.250110 8.364659 4.874753 4.538997 5.106804 2.338265 3.063961 3.915720 5.677754 4.097532 5.578585 0.000000 5.433010 6.267434 4.619523 8.088460 3.544723 8.145371 4.652926 5.968095 9.385125 8.371544 5.038355 6.924895 2.144904 7.185553 1.095994 6.561919 3.767412 4.128581 9.159793 8.259365 3.959599 4.799719 5.650454 6.078603 6.315797 6.800183 9.450514 10.258901 9.614529 7.606819 9.299645 8.657778 5.408443 6.877430 2.465093 7.250819 0.000000 5.683384 6.769860 4.062992 8.921647 2.818355 9.246557 4.105334 5.089946 10.075824 9.191545 4.991733 7.603258 2.146129 8.489419 1.097670 8.008970 2.486615 3.493620 10.300214 9.335077 3.779959 3.867327 5.198276 4.893036 5.485473 6.016554 10.124479 11.040119 10.120871 8.511138 10.207923 9.272757 5.394622 7.542280 3.111416 8.572352 1.867826 0.000000 5.501607 5.017177 7.231265 4.599538 7.295590 3.543546 7.268147 8.644010 5.940512 5.072459 6.257091 4.565335 6.206583 2.145300 6.626517 1.095894 8.229382 7.592902 4.163415 3.752330 6.424448 8.181268 7.496205 9.429261 8.877157 8.887461 6.048106 6.294098 6.770035 4.518751 5.426691 6.033426 6.472712 4.613656 5.191319 2.462090 6.096269 7.694888 0.000000 5.123706 4.737519 7.121800 4.001993 7.543035 2.814667 6.868572 8.478698 5.015374 5.001272 6.168790 3.906361 6.636149 2.146279 7.141241 1.097541 8.436381 8.004320 3.558323 2.467189 6.040053 7.811478 6.846753 9.270635 8.877642 8.513819 4.815870 5.434716 5.929245 4.822350 5.390982 5.926554 6.615869 3.575222 5.704322 3.109057 6.753544 8.140438 1.867142 0.000000 C14H24N2 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 0 196.16319999999996 AuxInfo=1/0/N:15,16,7,8,9,10,13,14,5,6,11,12,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,7.3,8.3,11.3,12.3,15.2,16.2/rA:40N2N2CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s3;s3;s4;s4;s1s3;s2s4;s5;s6;s13;s14;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7556980 0.2245174 0.1910984 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= 10440 NPrTT= 51768 LenC2= 9262 LenP2D= 29323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.43D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 202 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -656.008128134784 -656.126031851884 -0.117903717100 -656.347011604048 -0.220979752163 -656.348281807937 -0.001270203889 -656.370453880828 -0.022172072891 -656.370971706383 -0.000517825555 -656.370973862471 -0.000002156089 -656.370981641288 -0.000007778816 -656.370792061718 0.000189579569 -656.370792739659 -0.000000677940 -656.370792668127 0.000000071532 -656.370792838002 -0.000000169875 -656.370792856912 -0.000000018910 -656.370792857752 -0.000000000840 -656.370792857956 -0.000000000204 -656.370792857931 0.000000000025 -656.370792858 16 6.528352394429e+02 -3.653639595810e+03 1.279378905651e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953546. IVT= 151270 IEndB= 151270 NGot= 939524096 MDV= 703135111 LenX= 703135111 LenY= 703091406 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= 21736 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240813900. 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= 21736 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= 8.97D-15 1.00D-09 XBig12= 3.08D+02 1.12D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 8.97D-15 1.00D-09 XBig12= 6.97D+01 1.73D+00. 120 vectors produced by pass 2 Test12= 8.97D-15 1.00D-09 XBig12= 1.39D-01 4.14D-02. 120 vectors produced by pass 3 Test12= 8.97D-15 1.00D-09 XBig12= 4.70D-05 7.13D-04. 51 vectors produced by pass 4 Test12= 8.97D-15 1.00D-09 XBig12= 1.85D-09 3.91D-06. 3 vectors produced by pass 5 Test12= 8.97D-15 1.00D-09 XBig12= 1.36D-13 2.33D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 534 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.526 -11.414 170.186 5.032 9.932 134.425 344.216 -24.490 268.377 20.811 32.446 241.059 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2495.300S 2018-03-26T22:21:23.000+02:00 -14.01244 -14.01191 -9.93034 -9.93027 -9.92429 -9.92200 -9.90312 -9.90239 -9.90120 -9.90067 -9.89020 -9.88972 -9.88857 -9.88780 -9.87780 -9.87176 -0.89361 -0.78792 -0.75096 -0.72784 -0.69341 -0.68785 -0.61725 -0.61328 -0.61131 -0.61046 -0.58128 -0.53969 -0.50061 -0.49654 -0.46619 -0.46095 -0.45112 -0.42473 -0.41003 -0.40447 -0.39470 -0.39197 -0.38720 -0.38088 -0.37161 -0.35092 -0.34847 -0.33977 -0.33430 -0.33321 -0.32692 -0.31897 -0.31397 -0.31047 -0.30307 -0.29678 -0.29168 -0.28697 -0.28647 -0.28070 -0.26526 -0.22948 -0.22209 -0.21910 -0.18106 -0.06363 -0.02303 -0.02090 -0.01054 0.07479 0.08914 0.10388 0.10641 0.11231 0.11335 0.11978 0.12351 0.12383 0.12675 0.12946 0.13328 0.13416 0.14257 0.14514 0.15547 0.15838 0.16412 0.16469 0.17030 0.17439 0.18233 0.18696 0.19033 0.19465 0.19805 0.19901 0.21038 0.21411 0.21687 0.22508 0.22801 0.23580 0.24536 0.24834 0.25295 0.26232 0.26978 0.27178 0.28157 0.29111 0.30013 0.30256 0.31801 0.32052 0.32378 0.33106 0.33680 0.33861 0.34491 0.35171 0.36612 0.36968 0.37448 0.38173 0.38477 0.39688 0.40192 0.40919 0.41146 0.42058 0.42303 0.44197 0.44939 0.45148 0.46940 0.48248 0.48872 0.49123 0.50486 0.51803 0.52661 0.54843 0.56193 0.56782 0.57517 0.58105 0.60882 0.61988 0.62924 0.63572 0.66427 0.69384 0.69823 0.71287 0.73584 0.74984 0.79472 0.84018 0.84814 0.87076 0.90876 0.91769 0.94652 0.95178 0.96553 0.96778 0.99545 1.01920 1.03657 1.04517 1.05573 1.06521 1.07631 1.10379 1.11426 1.13021 1.13391 1.14116 1.14530 1.14810 1.16175 1.17539 1.19330 1.20078 1.22071 1.23261 1.26375 1.26934 1.28917 1.31576 1.32670 1.37773 1.39507 1.40149 1.49632 1.53241 22.39658 22.40500 22.50090 22.51105 22.59824 22.60576 22.63561 22.64030 22.65105 22.66238 22.68275 22.68910 22.70162 22.70534 31.50500 31.53427 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 N N 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 H H H -0.047086 -0.055156 0.277908 0.285668 -0.500384 -0.495094 -0.724799 -0.716711 -0.717853 -0.743352 -0.305870 -0.278538 -0.015226 -0.017981 -0.600746 -0.596585 0.212012 0.202420 0.209501 0.202379 0.242233 0.194093 0.221563 0.217753 0.210322 0.229986 0.213279 0.216651 0.230212 0.233783 0.198164 0.226412 0.238734 0.237145 0.232837 0.222853 0.215049 0.214178 0.214793 0.215454 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 N N C C C C C C C C C C C C C C -0.047086 -0.055156 0.277908 0.285668 -0.085951 -0.083214 -0.066910 -0.058651 -0.057711 -0.084992 -0.067136 -0.041393 0.217611 0.204872 -0.171519 -0.166339 0.00000 1.20813753e-01 -2.55474781e-01 -4.71236175e-02 2.20526304e+02 -1.14143139e+01 1.70185548e+02 5.03153376e+00 9.93243836e+00 1.34424774e+02 -7.7366 -1.1578 -0.0007 -0.0007 -0.0006 9.2804 12.8779 29.2014 41.4936 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 10.4250 29.1151 41.4837 61.2358 70.8819 79.7867 83.8972 95.4698 119.2957 172.9539 183.0190 198.6465 201.0571 209.6517 234.5390 243.0411 246.1123 255.6335 312.0314 326.2785 336.5347 339.1555 370.9769 378.3050 398.4376 413.7675 482.8929 493.8362 523.6866 528.2205 579.0336 629.8703 662.1156 783.5369 793.6790 877.3749 883.2618 889.0454 894.9035 902.4271 935.2796 937.5486 941.9501 944.4423 948.1858 949.0466 959.0636 963.9934 991.6848 994.6504 1006.0329 1007.2425 1008.9448 1017.8642 1084.8932 1095.7129 1153.0537 1159.1042 1185.5326 1192.9869 1200.2556 1208.1893 1281.2426 1282.4436 1296.4410 1298.1499 1302.0685 1310.3451 1320.2189 1344.5590 1374.8863 1375.8493 1396.4567 1397.5863 1426.0511 1426.2205 1450.0105 1451.0756 1460.7244 1461.0385 1465.4042 1465.8488 1474.9425 1476.8970 1483.4376 1489.1436 1568.2831 1620.5681 1658.3388 1659.3443 2948.5428 2956.1767 2971.3831 2972.4948 2986.9657 2987.2669 2991.5828 3001.9400 3021.3066 3026.3118 3067.2009 3068.1004 3078.8523 3080.1706 3080.4659 3082.8610 3084.6116 3085.1120 3092.0176 3096.8681 3101.3447 3101.8177 3191.8761 3193.7430 3.7269 3.9290 3.8803 2.1892 2.5037 2.5864 3.1683 3.3676 3.1583 2.3326 2.3361 1.4743 1.4613 1.1948 2.0576 1.1729 1.1934 2.3733 2.7865 2.3946 2.8399 2.5514 3.2528 2.5039 2.0735 2.2874 2.2677 2.1855 3.6013 2.7128 2.8453 1.6774 2.0672 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