Gaussian 09 GINC-KIMIK2031 CBGUSER 000284554 EM64L-G09RevD.01 29-Mar-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 318.1769999999998 0 1 AuxInfo=1/0/N:16,17,22,23,24,14,11,18,15,19,10,12,21,20,13,7,8,9,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:8.3,9.3,10.3,13.3,14.3,17.2,19.1,20.1/rA:45OOOOO1O1NN2NCCCCCC3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s1;s2s10;s3s10;s1s2;s3s11;s7s12;s13;s13;s15;s8s18;s4s5s18;s6s9s19;s9;s9;s4;s10;s11;s12;s14;s14;s16;s16;s16;s17;s17;s17;s7;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6065.inp" -scrdir="/scratch/" chk=000284554.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 000284554 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 19 22 22 22 23 23 23 24 24 24 10 13 11 13 12 14 20 24 20 21 8 15 36 19 21 22 23 11 12 25 14 26 15 27 16 17 28 29 18 30 31 32 33 34 35 19 20 21 37 38 39 40 41 42 43 44 45 1.4305 1.4583 1.4336 1.4581 1.4536 1.4573 1.3795 1.4549 1.2116 1.2207 1.36 1.3926 1.0171 1.3602 1.3876 1.4783 1.4796 1.5551 1.5466 1.1156 1.5357 1.1057 1.4967 1.1181 1.5145 1.512 1.1044 1.1006 1.4071 1.0965 1.0965 1.1013 1.1014 1.0988 1.0955 1.4381 1.459 1.5009 1.1082 1.1007 1.1047 1.1098 1.1023 1.1015 1.0942 1.0958 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 10 11 12 20 8 8 15 7 21 21 22 1 1 1 11 11 12 2 2 2 10 10 14 3 3 3 10 10 15 1 1 1 2 2 16 3 3 3 11 11 28 7 7 12 13 13 13 30 30 31 13 13 13 33 33 34 15 15 19 8 8 18 4 4 5 6 6 9 9 9 9 37 37 38 9 9 9 40 40 41 4 4 4 43 43 44 1 2 3 4 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 13 14 24 15 36 36 19 22 23 23 11 12 25 12 25 25 10 14 26 14 26 26 10 15 27 15 27 27 2 16 17 16 17 17 11 28 29 28 29 29 12 18 18 30 31 32 31 32 32 33 34 35 34 35 35 19 20 20 18 21 21 5 18 18 9 19 19 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 110.4713 110.152 109.8065 116.2651 112.2595 121.573 126.1445 106.1603 121.886 119.2528 117.1936 105.1508 109.6272 105.0165 105.4387 116.6095 114.53 104.9965 110.8569 104.9331 105.6709 115.7892 114.2555 107.1593 106.8705 104.2827 114.9911 111.5039 111.2594 104.1379 110.1292 107.7528 110.3331 107.2684 116.462 107.4645 104.2585 107.3368 112.9212 113.2356 110.9955 120.3517 105.8611 133.7192 111.3018 111.2518 111.3782 108.2063 107.2072 107.2977 110.6437 110.7757 112.2242 107.1469 107.371 108.4805 105.5874 127.559 126.822 110.1253 122.3694 127.3463 121.4119 109.9586 128.624 122.2052 121.5994 116.1554 110.9812 111.0239 110.2282 108.3315 108.577 107.5926 110.0115 109.9843 111.6527 107.8584 107.9068 109.3283 102.6704 110.387 108.4607 112.1458 112.0299 110.8064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 13 13 13 10 10 10 13 13 13 11 11 11 14 14 14 12 12 12 24 24 20 20 20 15 36 8 8 36 36 7 7 22 22 23 23 21 21 21 23 23 23 21 21 21 22 22 22 1 1 1 12 12 12 25 25 25 1 1 1 11 11 11 25 25 25 2 2 2 10 10 10 26 26 26 3 3 10 10 27 27 1 1 1 2 2 2 17 17 17 1 1 1 2 2 2 16 16 16 7 7 12 12 15 15 20 20 15 15 19 19 8 8 18 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 10 10 10 13 13 13 11 11 11 13 13 13 12 12 12 14 14 14 20 20 24 24 24 8 8 15 15 15 15 19 19 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 11 12 25 2 16 17 10 14 26 1 16 17 10 15 27 11 28 29 5 18 43 44 45 19 19 12 18 12 18 18 21 6 19 6 19 37 38 39 37 38 39 40 41 42 40 41 42 2 14 26 2 14 26 2 14 26 3 15 27 3 15 27 3 15 27 3 28 29 3 28 29 3 28 29 7 18 7 18 7 18 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 19 20 19 20 8 21 8 21 4 5 4 5 6 9 6 9 12.3485 -100.5667 135.927 -21.4888 96.8032 -135.1964 -15.3642 98.2958 -137.8838 22.7099 -95.442 136.7628 21.33 -102.4277 139.6558 -21.1401 -141.2206 100.9651 -4.9695 175.8119 166.2088 46.49 -75.0822 0.5267 178.8837 -178.2169 -0.8223 3.5166 -179.0888 -0.0174 -175.7455 170.6014 -11.6644 5.7345 -176.5313 -60.4658 178.9861 59.8614 104.697 -15.8511 -134.9758 -11.5446 -130.2121 108.2343 -177.1136 64.2189 -57.3347 1.8218 -115.4344 117.0183 117.6581 0.4018 -127.1454 -114.0192 128.7245 1.1773 99.9038 -141.4742 -13.6224 -12.8242 105.7977 -126.3505 -142.3784 -23.7565 104.0953 -101.0913 13.3255 140.5468 12.1423 126.5591 -106.2196 140.6057 -104.9775 22.2438 -15.5759 167.8927 -134.3593 49.1093 97.666 -78.8654 60.4998 -178.7388 -59.079 174.9093 -64.3292 55.3306 -62.538 58.2235 177.8833 33.3896 152.068 -86.5165 -78.2088 40.4695 161.8851 157.6526 -83.6691 37.7465 0.7521 178.8049 177.6408 -4.3064 -0.473 174.9878 -178.5447 -3.0839 139.7526 -39.3938 -42.5906 138.263 87.5784 -90.1706 -87.3742 94.8767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 270 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 45 45 45 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= 17391 NPrTT= 88977 LenC2= 14681 LenP2D= 45770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 9.31D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00120 0.00193 0.00396 0.00510 0.00649 0.00675 0.00870 0.00895 0.01029 0.01110 0.01315 0.01483 0.01683 0.01780 0.01876 0.01966 0.02132 0.02665 0.03824 0.04073 0.04225 0.04243 0.04663 0.04870 0.04947 0.05408 0.05717 0.05818 0.05845 0.05865 0.05882 0.06036 0.06069 0.06154 0.06432 0.07280 0.07361 0.07484 0.07530 0.07792 0.08326 0.08923 0.09333 0.09929 0.10195 0.10622 0.11050 0.11457 0.14277 0.15469 0.15777 0.15825 0.15849 0.15930 0.15978 0.15999 0.16000 0.16004 0.16007 0.16018 0.16026 0.16044 0.16146 0.16289 0.16558 0.17268 0.18299 0.19895 0.21439 0.23246 0.23968 0.24309 0.24489 0.24818 0.24979 0.25043 0.25259 0.25658 0.26188 0.26775 0.28391 0.28575 0.31049 0.31662 0.31761 0.31939 0.32021 0.32626 0.32821 0.32967 0.33046 0.33166 0.33289 0.33426 0.33465 0.33528 0.33569 0.33601 0.33693 0.33824 0.33838 0.34066 0.34067 0.34163 0.34190 0.34251 0.34337 0.34486 0.34629 0.35280 0.35745 0.36123 0.36540 0.37524 0.38438 0.38808 0.39291 0.41042 0.41930 0.44793 0.45558 0.48755 0.50025 0.52132 0.53141 0.56554 0.86112 0.97543 RFO step: Lambda=-7.95959760D-08. 1 2 3 0.00227062 0.00000391 0.00000000 0.00000349 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.77665 2.81378 2.77726 2.81518 2.81819 2.81620 2.62929 2.79987 2.37910 2.40811 2.61884 2.60559 1.92912 2.58688 2.61840 2.77919 2.78176 2.96439 2.93896 2.07820 2.91298 2.08221 2.87322 2.08678 2.90343 2.88483 2.07896 2.09679 2.67420 2.08656 2.08663 2.08435 2.08125 2.08499 2.08482 2.72506 2.78677 2.84358 2.09207 2.09181 2.07482 2.07949 2.09118 2.09222 2.07621 2.08396 2.08361 1.91426 1.90717 1.84395 2.01729 1.99360 2.11668 2.17291 1.80835 2.18855 2.06997 2.02443 1.83986 1.95345 1.86910 1.83418 2.01490 1.95114 1.84473 1.98546 1.86162 1.83460 1.97942 1.95765 1.84751 1.88199 1.85951 2.02863 1.90751 1.92946 1.82586 1.93601 1.88450 1.93423 1.88586 1.98921 1.85422 1.87209 1.91573 1.96300 1.93091 1.92532 2.05824 1.83685 2.38336 1.91489 1.91556 1.93462 1.89553 1.90118 1.90153 1.91512 1.92124 1.92038 1.90489 1.90261 1.89935 1.84211 2.22956 2.21148 1.94360 2.11125 2.20978 2.14269 1.93341 2.20703 2.14405 2.07500 2.06371 1.90942 1.93839 1.93238 1.89489 1.90030 1.88763 1.89283 1.92478 1.93063 1.91392 1.90549 1.89613 1.82755 1.92641 1.91461 1.94458 1.93770 1.91165 0.22925 -1.75537 2.38368 -0.38812 1.69822 -2.39375 -0.26384 1.73999 -2.37556 0.40121 -1.68633 2.40589 0.58755 -1.59464 2.61688 -0.60256 -2.70552 1.48567 -0.13558 3.01705 3.09648 1.00183 -1.10618 0.01990 -3.12316 -3.07735 -0.02309 0.06577 3.12003 -0.00849 -2.95738 3.05598 -0.11766 -0.06119 3.04836 -2.25540 1.93636 -0.16103 0.86233 -1.22909 2.95670 -0.05313 -2.14914 2.03607 3.11061 1.01460 -1.08337 0.02130 -2.08396 2.05466 2.08764 -0.01762 -2.16219 -2.03745 2.14047 -0.00410 1.64485 -2.54995 -0.35170 -0.34328 1.74511 -2.33982 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0.00007 0.00029 0.00003 -0.00006 -0.00021 -0.00029 -0.00005 -0.00006 0.00048 0.00040 0.00032 0.00025 0.00012 0.00017 0.00044 0.00027 0.00032 0.00059 -0.00002 0.00002 0.00001 -0.00016 -0.00013 -0.00014 0.00021 0.00000 0.00020 0.00021 0.00000 0.00020 0.00013 -0.00008 0.00012 -0.00006 -0.00008 -0.00030 -0.00001 -0.00002 -0.00024 0.00011 0.00009 -0.00013 -0.00004 0.00015 0.00001 -0.00001 0.00018 0.00004 -0.00008 0.00011 -0.00003 0.00036 0.00046 0.00033 0.00042 0.00040 0.00050 0.00036 0.00043 0.00037 0.00040 0.00047 0.00042 0.00039 0.00047 0.00041 0.00055 0.00057 0.00059 0.00051 0.00053 0.00055 0.00053 0.00055 0.00058 0.00002 -0.00010 -0.00006 -0.00019 0.00002 0.00010 0.00015 0.00022 -0.00223 -0.00244 -0.00238 -0.00259 0.00233 0.00240 0.00229 0.00237 2.77668 2.81370 2.77729 2.81512 2.81809 2.81624 2.62917 2.79985 2.37909 2.40819 2.61880 2.60559 1.92910 2.58694 2.61848 2.77914 2.78179 2.96454 2.93899 2.07817 2.91298 2.08220 2.87336 2.08676 2.90335 2.88484 2.07895 2.09685 2.67407 2.08658 2.08665 2.08440 2.08127 2.08500 2.08483 2.72503 2.78704 2.84360 2.09207 2.09185 2.07472 2.07946 2.09120 2.09223 2.07623 2.08397 2.08365 1.91419 1.90706 1.84389 2.01726 1.99352 2.11654 2.17312 1.80840 2.18894 2.06981 2.02420 1.83983 1.95349 1.86921 1.83413 2.01484 1.95115 1.84469 1.98569 1.86161 1.83454 1.97946 1.95750 1.84761 1.88200 1.85961 2.02846 1.90765 1.92931 1.82591 1.93601 1.88446 1.93419 1.88586 1.98925 1.85430 1.87211 1.91578 1.96321 1.93062 1.92527 2.05833 1.83692 2.38319 1.91497 1.91562 1.93463 1.89552 1.90112 1.90144 1.91509 1.92131 1.92033 1.90489 1.90261 1.89936 1.84213 2.22964 2.21139 1.94355 2.11155 2.20955 2.14286 1.93337 2.20690 2.14394 2.07483 2.06398 1.90947 1.93823 1.93238 1.89490 1.90054 1.88750 1.89282 1.92483 1.93056 1.91387 1.90555 1.89614 1.82763 1.92649 1.91451 1.94460 1.93760 1.91167 0.22932 -1.75523 2.38373 -0.38848 1.69785 -2.39411 -0.26426 1.73960 -2.37601 0.40171 -1.68585 2.40636 0.58754 -1.59452 2.61712 -0.60255 -2.70580 1.48540 -0.13562 3.01681 3.09360 0.99884 -1.10918 0.01997 -3.12287 -3.07732 -0.02314 0.06556 3.11974 -0.00855 -2.95743 3.05646 -0.11726 -0.06086 3.04861 -2.25529 1.93653 -0.16059 0.86260 -1.22877 2.95730 -0.05315 -2.14912 2.03608 3.11045 1.01447 -1.08350 0.02151 -2.08396 2.05486 2.08786 -0.01762 -2.16199 -2.03732 2.14040 -0.00397 1.64479 -2.55003 -0.35199 -0.34329 1.74508 -2.34007 -2.54139 -0.45302 1.74502 -1.63615 0.40716 2.56878 0.37370 2.41702 -1.70455 2.53214 -1.70773 0.45389 -0.30626 2.95812 -2.37594 0.88844 1.72016 -1.29865 1.09057 -3.11103 -1.00982 3.11081 -1.09079 1.01042 -1.04068 1.04091 -3.14106 0.97663 3.07334 -1.11666 -0.98911 1.10760 -3.08240 3.13600 -1.05047 1.04272 0.01592 -3.11742 3.04512 -0.08821 -0.00467 2.93095 3.12878 -0.21878 2.57100 -0.55927 -0.56067 2.59224 2.12957 -0.98121 -0.78799 2.38443 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000013 0.009456 0.002271 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.803513e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 19 22 22 22 23 23 23 24 24 24 10 13 11 13 12 14 20 24 20 21 8 15 36 19 21 22 23 11 12 25 14 26 15 27 16 17 28 29 18 30 31 32 33 34 35 19 20 21 37 38 39 40 41 42 43 44 45 1.4693 1.489 1.4697 1.4897 1.4913 1.4903 1.3914 1.4816 1.259 1.2743 1.3858 1.3788 1.0208 1.3689 1.3856 1.4707 1.472 1.5687 1.5552 1.0997 1.5415 1.1019 1.5204 1.1043 1.5364 1.5266 1.1001 1.1096 1.4151 1.1042 1.1042 1.103 1.1014 1.1033 1.1032 1.442 1.4747 1.5048 1.1071 1.1069 1.0979 1.1004 1.1066 1.1072 1.0987 1.1028 1.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 10 11 12 20 8 8 15 7 21 21 22 1 1 1 11 11 12 2 2 2 10 10 14 3 3 3 10 10 15 1 1 1 2 2 16 3 3 3 11 11 28 7 7 12 13 13 13 30 30 31 13 13 13 33 33 34 15 15 19 8 8 18 4 4 5 6 6 9 9 9 9 37 37 38 9 9 9 40 40 41 4 4 4 43 43 44 1 2 3 4 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 13 14 24 15 36 36 19 22 23 23 11 12 25 12 25 25 10 14 26 14 26 26 10 15 27 15 27 27 2 16 17 16 17 17 11 28 29 28 29 29 12 18 18 30 31 32 31 32 32 33 34 35 34 35 35 19 20 20 18 21 21 5 18 18 9 19 19 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 109.6791 109.2731 105.6507 115.5822 114.2248 121.2766 124.4985 103.6107 125.3949 118.6003 115.9912 105.4163 111.9245 107.0915 105.0909 115.4454 111.7924 105.6954 113.7586 106.6628 105.1147 113.4124 112.165 105.8544 107.83 106.5422 116.2317 109.2923 110.55 104.6141 110.9254 107.974 110.8232 108.052 113.9735 106.2389 107.2628 109.7633 112.4717 110.6332 110.3125 117.9284 105.2439 136.5563 109.715 109.7533 110.8456 108.6061 108.9296 108.9495 109.7284 110.079 110.0295 109.1422 109.0113 108.8248 105.545 127.7446 126.7085 111.3602 120.9659 126.6113 122.7669 110.7763 126.4534 122.845 118.8885 118.2416 109.402 111.0613 110.7175 108.5694 108.8793 108.1532 108.4511 110.2818 110.6168 109.6593 109.1766 108.64 104.7108 110.3752 109.699 111.4162 111.022 109.5295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 13 13 13 10 10 10 13 13 13 11 11 11 14 14 14 12 12 12 24 24 20 20 20 15 36 8 8 36 36 7 7 22 22 23 23 21 21 21 23 23 23 21 21 21 22 22 22 1 1 1 12 12 12 25 25 25 1 1 1 11 11 11 25 25 25 2 2 2 10 10 10 26 26 26 3 3 10 10 27 27 1 1 1 2 2 2 17 17 17 1 1 1 2 2 2 16 16 16 7 7 12 12 15 15 20 20 15 15 19 19 8 8 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 10 10 10 13 13 13 11 11 11 13 13 13 12 12 12 14 14 14 20 20 24 24 24 8 8 15 15 15 15 19 19 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 11 12 25 2 16 17 10 14 26 1 16 17 10 15 27 11 28 29 5 18 43 44 45 19 19 12 18 12 18 18 21 6 19 6 19 37 38 39 37 38 39 40 41 42 40 41 42 2 14 26 2 14 26 2 14 26 3 15 27 3 15 27 3 15 27 3 28 29 3 28 29 3 28 29 7 18 7 18 7 18 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 19 20 19 20 8 21 8 21 4 5 4 5 6 9 6 13.1349 -100.5754 136.5751 -22.2377 97.3011 -137.1519 -15.1169 99.694 -136.1098 22.9877 -96.6197 137.8473 33.6643 -91.366 149.9363 -34.5243 -155.0151 85.1224 -7.7682 172.8641 177.4155 57.4007 -63.3794 1.1402 -178.9439 -176.3189 -1.3227 3.7683 178.7645 -0.4867 -169.4452 175.0947 -6.7413 -3.5058 174.6582 -129.2251 110.9452 -9.2264 49.4079 -70.4218 169.4066 -3.0442 -123.1368 116.6584 178.225 58.1324 -62.0724 1.2206 -119.402 117.7232 119.6132 -1.0094 -123.8842 -116.7373 122.6401 -0.2347 94.2429 -146.1015 -20.1507 -19.6685 99.9872 -134.062 -145.6169 -25.9613 99.9896 -93.7421 23.3202 147.18 21.4122 138.4745 -97.6657 145.0856 -97.8521 26.0078 -17.5682 169.4612 -136.1501 50.8794 98.535 -74.4356 62.4645 -178.2736 -57.8797 178.2134 -62.5248 57.8692 -59.6489 59.613 -179.993 55.9256 176.0573 -64.0135 -56.7009 63.4308 -176.64 179.6491 -60.2192 59.71 0.9109 -178.6087 174.4763 -5.0434 -0.2688 167.9258 179.2574 -12.5481 147.4348 -31.9042 -31.9879 148.6731 121.8817 -56.3567 -45.2797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.1769999999998 AuxInfo=1/0/N:16,17,22,23,24,14,11,18,15,19,10,12,21,20,13,7,8,9,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:8.3,9.3,10.3,13.3,14.3,17.2,19.1,20.1/rA:45OOOOO1O1NN2NCCCCCC3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s1;s2s10;s3s10;s1s2;s3s11;s7s12;s13;s13;s15;s8s18;s4s5s18;s6s9s19;s9;s9;s4;s10;s11;s12;s14;s14;s16;s16;s16;s17;s17;s17;s7;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.300304 0.000000 3.227969 3.257426 0.000000 5.320985 7.076177 5.799896 0.000000 3.603377 5.181849 4.822474 2.261267 0.000000 7.498789 8.396566 6.622998 3.712702 4.630212 0.000000 4.895469 5.479944 2.652374 4.464979 4.406079 4.337943 0.000000 5.965461 6.666670 4.003190 4.198631 4.657348 3.244851 1.359984 0.000000 7.722614 9.044496 6.830036 3.237758 5.034609 2.284944 4.424050 3.309010 0.000000 1.430508 2.372137 2.414808 4.726402 3.015111 6.311003 3.729506 4.762911 6.763170 0.000000 2.372199 1.433580 2.413528 6.089029 4.306895 7.034770 4.226999 5.342318 7.787894 1.555050 0.000000 2.434024 3.394302 1.453596 4.469595 3.470434 5.872538 2.507241 3.687776 5.970074 1.546563 2.467891 0.000000 1.458330 1.458058 3.482681 6.754712 4.984588 8.682422 5.706750 6.909177 9.004153 2.373245 2.370930 3.281806 0.000000 3.367418 2.445621 1.457259 6.525603 5.149621 7.029466 3.526452 4.763016 7.656184 2.463033 1.535669 2.381611 3.265476 0.000000 3.686237 4.647207 2.369808 3.592214 3.154610 4.450201 1.392643 2.285583 4.556998 2.566715 3.452157 1.496747 4.696814 3.232544 0.000000 2.437319 2.440123 3.315813 7.369978 5.928670 9.295003 5.774648 7.074897 9.354978 3.227861 3.214327 3.477917 1.514484 3.446851 4.973419 0.000000 2.399492 2.391855 4.985644 7.539913 5.622135 9.713320 7.107351 8.246217 10.091038 3.530297 3.534259 4.659299 1.512010 4.649231 6.000257 2.573058 0.000000 4.342759 5.589935 3.754168 2.325003 2.409025 3.369953 2.233939 2.294411 3.465630 3.299013 4.384062 2.670441 5.574638 4.466907 1.407091 6.053320 6.695082 0.000000 5.705488 6.730332 4.505956 2.933022 3.649197 2.379612 2.174695 1.360165 2.452397 4.566516 5.422039 3.752447 6.853076 5.221935 2.266187 7.225742 8.045644 1.438123 0.000000 4.183822 5.764998 4.663823 1.379514 1.211613 3.781388 3.660175 3.702494 3.888346 3.427410 4.734139 3.332781 5.575136 5.240571 2.571239 6.283814 6.424921 1.458963 2.590708 0.000000 6.956107 8.047942 5.996371 3.042498 4.282237 1.220658 3.616455 2.507700 1.387629 5.848629 6.726240 5.191545 8.177996 6.631650 3.730608 8.645788 9.274817 2.634310 1.500877 3.223729 0.000000 7.421151 8.952904 6.582410 3.173758 5.137763 3.625973 4.381736 3.536811 1.478307 6.652233 7.815545 5.685037 8.705479 7.630177 4.433002 8.875459 9.807848 3.524615 2.843915 3.944948 2.505608 0.000000 9.011766 10.362158 8.277402 4.120535 6.024549 2.775636 5.858825 4.680000 1.479584 8.069816 9.097632 7.385855 10.332512 9.040804 5.978330 10.757830 11.345469 4.800703 3.826026 4.977449 2.474115 2.524625 0.000000 5.875693 7.751990 6.958289 1.454921 2.670492 4.649979 5.871212 5.630420 4.275055 5.514323 6.912924 5.555109 7.327707 7.581993 4.888139 8.082734 7.857472 3.675447 4.332633 2.407535 4.210122 4.250139 4.784548 0.000000 2.029289 3.149764 3.337509 4.035447 2.054679 5.701057 3.976164 4.747689 6.305602 1.115642 2.284068 2.251485 3.180282 3.335436 2.707525 4.228353 4.023162 2.942617 4.262488 2.706310 5.353859 6.339506 7.503414 4.682267 0.000000 3.155142 2.023563 3.317569 6.339783 4.425226 6.929098 4.697018 5.643453 7.988665 2.266503 1.105749 3.316312 3.180700 2.230720 3.983975 4.211677 4.038999 4.701083 5.647414 4.960541 6.813471 8.209178 9.208399 7.083874 2.535906 0.000000 2.472196 3.871742 2.040821 4.574931 3.846943 6.488255 3.107185 4.233827 6.213056 2.215777 3.285735 1.118079 3.338908 3.203277 2.168854 3.217686 4.655885 3.158189 4.255271 3.656636 5.657233 5.664116 7.635604 5.593942 2.912201 4.241199 0.000000 3.852081 2.511760 2.033750 7.532568 6.146351 8.092687 4.385713 5.665685 8.648212 3.283760 2.213391 3.199209 3.338995 1.104419 4.199200 3.190848 4.667738 5.496168 6.231240 6.267099 7.665802 8.541910 10.056136 8.575397 4.257359 2.904783 3.784572 0.000000 4.267718 3.325890 2.071437 6.646316 5.392736 6.550145 3.289577 4.364769 7.393442 3.134037 2.214328 2.951101 4.292276 1.100621 3.318003 4.547088 5.615999 4.453009 4.949253 5.377200 6.278018 7.542663 8.730715 7.772215 3.766292 2.455230 3.912512 1.817183 0.000000 2.715074 3.398415 3.944875 7.345980 6.083842 9.627266 6.183276 7.436119 9.455668 3.748989 4.094916 3.864349 2.168545 4.358291 5.314227 1.096519 2.879392 6.289900 7.501284 6.405360 8.885591 8.829140 10.841111 7.974349 4.649442 5.104576 3.296536 4.185907 5.448784 0.000000 3.397614 2.748212 4.010946 8.442590 6.933742 10.227565 6.599848 7.931575 10.363472 4.131112 3.776141 4.427785 2.167941 3.900021 5.910405 1.096543 2.847027 7.048931 8.175382 7.323887 9.614752 9.904987 11.777648 9.152547 5.135527 4.670567 4.243754 3.351140 4.963496 1.776542 0.000000 2.707252 2.682293 2.401220 7.062326 5.817396 8.706659 4.911663 6.246114 8.719341 3.047406 3.009596 2.852049 2.173139 2.781444 4.294313 1.101310 3.516373 5.510136 6.550937 5.978707 8.017706 8.236664 10.159447 7.946675 4.140564 4.089876 2.628374 2.525634 3.845690 1.769103 1.770152 0.000000 2.469757 2.803174 5.388895 7.108885 5.074786 9.340622 7.215364 8.237794 9.823304 3.497789 3.678650 4.831330 2.161791 5.018932 6.009107 3.480901 1.101351 6.493276 7.874703 6.020876 8.986683 9.633874 10.993712 7.272097 3.677973 3.966853 4.925886 5.239818 5.879742 3.737231 3.896338 4.307732 0.000000 3.318381 2.503600 5.485065 8.487337 6.490248 10.423950 7.748041 8.919712 10.944586 4.239296 3.850895 5.387178 2.161543 4.905063 6.736054 3.037367 1.098832 7.504912 8.805438 7.311969 10.052845 10.726369 12.207026 8.828050 4.765290 4.205089 5.490943 4.748781 5.822774 3.525386 2.926396 3.971043 1.770309 0.000000 2.899685 3.349188 5.556138 7.876747 6.121679 10.349764 7.674335 8.819748 10.522836 4.228419 4.451293 5.172343 2.177028 5.436848 6.543499 2.731057 1.095544 7.215343 8.593944 6.882991 9.821339 10.103391 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H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13233 0.85934 0.94188 0.91654 0.96902 1.13115 1.33980 0.16849 0.34965 0.45667 1.13234 0.85934 0.94323 0.91078 1.08154 1.10857 1.24797 0.31085 0.29055 0.37809 1.13234 0.85942 0.94119 0.89914 1.19149 1.11041 1.13139 0.36840 0.30517 0.34089 1.13235 0.85932 0.94732 0.88978 1.14658 1.06983 1.22354 0.31985 0.25601 0.43283 1.13243 0.85922 0.96924 0.85627 1.14821 1.22218 1.04625 0.32469 0.37345 0.29770 1.13244 0.85925 0.97053 0.84649 1.28337 1.05726 1.06995 0.41668 0.36668 0.23225 1.15924 0.83099 0.83904 0.74990 0.95222 1.02309 1.10563 0.12262 0.24352 0.38022 1.15996 0.83007 0.90082 0.82515 0.83346 1.09239 0.92263 -0.03120 0.23537 0.24632 1.15923 0.83109 0.82639 0.67475 0.95221 1.12789 0.98740 0.07713 0.36159 0.11821 1.17441 0.81385 0.74530 0.60635 0.88347 0.79517 0.89366 0.10192 0.08987 0.11060 1.17442 0.81397 0.74863 0.54848 0.73829 0.86874 0.96366 0.03854 0.05466 0.20401 1.17439 0.81380 0.74059 0.63223 0.83646 0.80564 0.93608 0.00273 0.09063 0.16156 1.17465 0.81382 0.78062 0.36897 0.76349 0.79559 0.88005 -0.01807 0.01475 0.03356 1.17442 0.81407 0.75134 0.61049 0.91152 0.91468 0.77251 0.20616 0.12157 0.09180 1.17436 0.81384 0.75831 0.36152 0.93641 0.80612 0.83199 -0.18653 0.00154 0.15730 1.17418 0.81427 0.72755 0.68790 0.93467 0.93639 0.87536 0.21477 0.23424 0.13030 1.17419 0.81424 0.72821 0.69136 0.92401 0.89806 0.92003 0.20912 0.16894 0.21083 1.17417 0.81384 0.74166 0.48116 0.89820 0.89496 0.87918 -0.05534 0.05721 0.21936 1.17431 0.81380 0.76442 0.40793 0.92380 0.84750 0.82585 -0.03738 0.12009 0.21040 1.17448 0.81366 0.79840 0.24451 0.79704 0.89168 0.81153 0.07392 0.09871 0.12337 1.17441 0.81392 0.78735 0.22416 0.89197 0.78857 0.85565 0.10899 0.13052 0.05398 1.17424 0.81440 0.73186 0.71726 0.95010 0.92975 0.81284 0.19356 0.20526 0.10937 1.17424 0.81441 0.73172 0.70118 0.77827 0.94882 0.96193 0.09456 0.20474 0.22874 1.17433 0.81429 0.75349 0.66597 0.97016 0.74331 0.93606 0.18490 0.08831 0.17122 0.49926 0.16635 0.51394 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AuxInfo=1/0/N:16,17,22,23,24,14,11,18,15,19,10,12,21,20,13,7,8,9,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:8.3,9.3,10.3,13.3,14.3,17.2,19.1,20.1/rA:45OOOOO1O1NN2NCCCCCC3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s1;s2s10;s3s10;s1s2;s3s11;s7s12;s13;s13;s15;s8s18;s4s5s18;s6s9s19;s9;s9;s4;s10;s11;s12;s14;s14;s16;s16;s16;s17;s17;s17;s7;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357055 0.000000 3.242205 3.257598 0.000000 5.718312 7.340537 5.977410 0.000000 3.807387 5.346547 4.892550 2.327438 0.000000 7.372942 8.214572 6.595291 3.071847 4.216472 0.000000 4.960546 5.470662 2.661081 4.491239 4.407446 4.402766 0.000000 6.120567 6.710182 4.041995 4.215749 4.737929 3.461978 1.385830 0.000000 8.288655 9.283796 6.937204 3.836898 5.570572 2.336466 4.356143 3.080102 0.000000 1.469342 2.422404 2.431058 4.947975 3.114077 6.130852 3.744976 4.856860 7.119247 0.000000 2.417684 1.469662 2.425257 6.214061 4.374122 6.809090 4.181008 5.342982 7.892224 1.568689 0.000000 2.506832 3.461035 1.491320 4.633584 3.489423 5.719081 2.485288 3.723384 6.220495 1.555232 2.479895 0.000000 1.488987 1.489729 3.465432 7.145143 5.200179 8.549003 5.733132 7.009391 9.456306 2.418586 2.413402 3.361490 0.000000 3.444724 2.522202 1.490270 6.532997 5.127461 6.761337 3.371377 4.612892 7.487388 2.469413 1.541481 2.375724 3.362292 0.000000 3.809173 4.700275 2.433997 3.665036 3.145714 4.308368 1.378817 2.321580 4.723376 2.611674 3.437644 1.520440 4.798956 3.133327 0.000000 2.492351 2.491428 3.305979 7.809932 6.158136 9.236490 5.819286 7.177844 9.803909 3.300299 3.286587 3.599938 1.536427 3.598823 5.115432 0.000000 2.439348 2.441150 4.987756 8.012964 5.911146 9.598290 7.168036 8.395426 10.674449 3.604844 3.606792 4.758098 1.526586 4.764211 6.135037 2.568478 0.000000 4.558717 5.702690 3.834840 2.359291 2.442531 3.106441 2.220307 2.321944 3.741921 3.412808 4.409520 2.727392 5.762050 4.372740 1.415123 6.270267 6.935704 0.000000 5.900215 6.808628 4.556018 2.913374 3.725224 2.396022 2.165024 1.368920 2.481403 4.674135 5.431129 3.789025 7.003442 5.079180 2.275042 7.387796 8.256692 1.442038 0.000000 4.483967 5.970432 4.785677 1.391361 1.258965 3.299042 3.662729 3.741877 4.362024 3.597853 4.828606 3.425265 5.864428 5.222368 2.594652 6.599896 6.783197 1.474693 2.607004 0.000000 7.170486 8.098458 6.033717 2.991652 4.370369 1.274317 3.604628 2.501594 1.385598 5.948140 6.693686 5.229284 8.336393 6.434523 3.732243 8.825056 9.506966 2.632862 1.504755 3.231612 0.000000 8.502260 9.568320 6.874919 4.494549 6.241758 3.703740 4.312565 3.118274 1.470682 7.428477 8.240851 6.284846 9.621969 7.658132 4.880664 9.743082 10.918556 4.177619 2.955908 4.986693 2.538381 0.000000 9.578058 10.551044 8.342280 4.707385 6.562662 2.791167 5.762671 4.453979 1.472044 8.394926 9.137930 7.606337 10.773044 8.792466 6.103195 11.201716 11.937932 5.027118 3.833040 5.423807 2.457550 2.495453 0.000000 6.314747 8.057741 7.159903 1.481627 2.731455 3.938181 5.915028 5.671469 4.953549 5.751373 7.059125 5.738350 7.778748 7.619578 4.971537 8.592906 8.410929 3.723945 4.343255 2.431340 4.186806 5.714803 5.522842 0.000000 2.078027 3.193719 3.337661 4.223236 2.160450 5.469914 3.978572 4.847578 6.716253 1.099735 2.269938 2.213159 3.236298 3.280827 2.710093 4.301017 4.131863 3.037526 4.377100 2.863793 5.466606 7.207390 7.890223 4.878566 0.000000 3.179225 2.074285 3.334446 6.329304 4.411206 6.606872 4.613868 5.595951 7.960728 2.246881 1.101856 3.284067 3.227616 2.207225 3.900378 4.289109 4.129864 4.635089 5.584836 4.948833 6.684769 8.487835 9.095984 7.079999 2.479079 0.000000 2.524148 3.980556 2.093141 4.731064 3.785624 6.280575 3.073983 4.244244 6.538841 2.184719 3.316290 1.104278 3.459038 3.268561 2.170230 3.425167 4.778244 3.177011 4.255514 3.697004 5.681309 6.428287 7.953746 5.778637 2.814157 4.215535 0.000000 4.038181 2.618147 2.098635 7.615961 6.186717 7.796259 4.224254 5.473523 8.439552 3.354687 2.209719 3.290149 3.549734 1.100138 4.150024 3.510432 4.879859 5.438926 6.077374 6.310414 7.439837 8.529957 9.750585 8.703460 4.250549 2.830475 4.016362 0.000000 4.270934 3.407155 2.137828 6.367490 5.156264 6.106404 3.010771 4.048957 6.887897 3.045321 2.193795 2.835552 4.365302 1.109571 3.040433 4.702245 5.711280 4.126403 4.588434 5.108495 5.832796 7.159496 8.121207 7.509742 3.578692 2.393506 3.859925 1.813546 0.000000 2.763170 3.443654 3.982664 7.897020 6.354888 9.636744 6.304876 7.627166 10.093835 3.836031 4.174648 4.033536 2.173560 4.531866 5.529196 1.104162 2.820930 6.589784 7.753709 6.796424 9.176791 9.954730 11.500092 8.600786 4.739958 5.177728 3.560626 4.536980 5.612400 0.000000 3.444429 2.762834 3.993786 8.859594 7.149109 10.142252 6.619549 7.996929 10.733806 4.188375 3.824768 4.540119 2.174077 4.044735 6.029528 1.104198 2.821260 7.236738 8.301943 7.617395 9.747502 10.666827 12.131747 9.645794 5.190995 4.732454 4.460555 3.660984 5.144435 1.793442 0.000000 2.743623 2.742058 2.390044 7.422457 5.988633 8.658092 4.938350 6.315560 9.052814 3.105063 3.086325 2.958754 2.187075 2.950990 4.413988 1.102992 3.518860 5.682140 6.667465 6.230871 8.144472 8.910178 10.477092 8.363496 4.186191 4.170759 2.820831 2.880256 4.025406 1.796091 1.796343 0.000000 2.644776 2.652962 5.399086 7.763224 5.534858 9.283174 7.333280 8.466263 10.571059 3.615417 3.626447 4.996309 2.162992 5.005827 6.218919 3.510000 1.101352 6.849327 8.195550 6.538262 9.335862 10.959107 11.755284 8.028872 3.869390 3.875426 5.154673 5.255049 5.815089 3.817474 3.820912 4.335842 0.000000 3.405992 2.714733 5.497964 9.041752 6.930380 10.477489 7.856929 9.128648 11.550703 4.436637 4.107056 5.524351 2.168942 5.130242 6.934098 2.828199 1.103328 7.832013 9.099660 7.778729 10.380859 11.773524 12.828022 9.478505 5.046254 4.581232 5.592022 5.015168 6.098417 3.186507 2.632235 3.831520 1.796452 0.000000 2.716987 3.407356 5.489816 8.104623 6.112619 9.993524 7.595148 8.808561 10.961534 4.108664 4.437815 5.117254 2.168244 5.523865 6.505768 2.823437 1.103238 7.241520 8.605290 6.980732 9.850487 11.134311 12.235891 8.417198 4.585532 5.044475 4.903951 5.686660 6.500325 2.626679 3.179723 3.827808 1.794917 1.794438 0.000000 5.166738 5.380375 2.315432 5.485049 5.259747 5.340167 1.020847 2.105140 5.159521 4.036599 4.204512 2.716838 5.701518 3.078481 2.130190 5.575851 7.199753 3.208338 3.140245 4.615504 4.524019 4.952435 6.553331 6.901815 4.499680 4.739196 3.267934 3.720922 2.773979 6.123711 6.263695 4.594890 7.481622 7.775506 7.663811 0.000000 9.137074 10.384966 7.718365 4.753706 6.741426 4.338324 5.249826 4.143910 2.114297 8.164314 9.097954 7.031442 10.323942 8.585966 5.686910 10.426196 11.573052 4.895535 3.829627 5.487773 3.291308 1.107076 2.685352 5.804811 7.903170 9.376204 7.045608 9.471320 8.152994 10.541211 11.387746 9.625334 11.616025 12.469408 11.703078 5.899677 0.000000 9.152299 10.018259 7.188230 5.513600 7.114217 4.328104 4.596185 3.352915 2.135012 8.019206 8.674057 6.809231 10.169291 7.924731 5.417533 10.210366 11.529661 4.904166 3.573702 5.877788 3.211143 1.106937 2.867032 6.765499 7.884098 8.912482 7.015214 8.712962 7.347819 10.484476 11.071841 9.308453 11.609157 12.325393 11.802244 5.063693 1.797619 0.000000 7.616942 8.735668 5.955144 4.158785 5.701467 3.932661 3.509633 2.530876 2.123875 6.609336 7.466753 5.373196 8.710424 6.860600 4.057431 8.749315 10.028761 3.536631 2.496853 4.467741 2.669246 1.097946 3.427488 5.499880 6.490691 7.823239 5.434132 7.714775 6.473675 8.927798 9.677301 7.906350 10.139477 10.873289 10.213285 4.125781 1.793801 1.785526 0.000000 9.522590 10.416538 8.488258 4.623312 6.310855 2.281545 6.005599 4.756804 2.098380 8.305884 8.993582 7.702660 10.718949 8.775991 6.213685 11.288652 11.812167 5.054113 3.987372 5.289551 2.490317 3.416284 1.100420 5.279049 7.696689 8.825907 8.149100 9.761603 8.059357 11.637107 12.206845 10.627287 11.532944 12.700957 12.158631 6.847507 3.701901 3.816807 4.214214 0.000000 10.329219 11.154050 8.805108 5.734128 7.497351 3.598733 6.163567 4.790609 2.126220 9.093574 9.718931 8.225387 11.451602 9.230183 6.709556 11.809598 12.678490 5.777936 4.456895 6.348154 3.206687 2.761657 1.106604 6.613107 8.664286 9.673084 8.609239 10.125346 8.489644 12.153326 12.697041 11.021677 12.531733 13.525195 13.019439 6.838483 2.995834 2.690774 3.795903 1.804120 0.000000 10.031307 11.199280 8.990813 4.811629 6.897058 3.501090 6.458246 5.208466 2.130835 8.947569 9.826217 8.151574 11.298627 9.547260 6.691599 11.711318 12.419265 5.544844 4.483947 5.757016 3.171981 2.796458 1.107157 5.448892 8.411211 9.834165 8.376173 10.527876 8.955115 11.917294 12.685206 11.015953 12.240637 13.354687 12.630904 7.275240 2.528170 3.315714 3.731695 1.799201 1.798210 0.000000 7.294820 9.085570 7.975076 2.056471 3.792559 4.197559 6.513556 6.100982 4.854293 6.739599 8.063537 6.578563 8.770036 8.526628 5.710884 9.501494 9.426372 4.413600 4.773752 3.308326 4.373916 5.556418 5.230316 1.098684 5.915618 8.112762 6.545698 9.610151 8.381708 9.457326 10.572074 9.226287 9.079526 10.501544 9.382518 7.506197 5.446886 6.634403 5.477356 5.062639 6.333607 4.946406 0.000000 5.836178 7.760494 7.122948 2.132860 2.634235 4.912350 6.254835 6.231975 5.872820 5.522078 6.927274 5.645054 7.312724 7.625622 5.156379 8.136898 7.809928 4.103283 4.980633 2.707159 5.077850 6.492552 6.549285 1.102783 4.677025 7.027035 5.547389 8.675655 7.672000 8.041401 9.196527 8.021938 7.437058 8.900437 7.705251 7.187023 6.567334 7.554580 6.136274 6.356112 7.630864 6.456575 1.818805 0.000000 6.555228 8.089202 7.469373 2.124211 2.800887 3.755691 6.248420 5.972253 5.232539 5.903778 7.065620 6.090039 7.965566 7.720869 5.306585 8.927727 8.529201 4.042504 4.626712 2.739998 4.328147 6.212029 5.652867 1.102599 4.918689 6.915326 6.299543 8.811115 7.526186 9.034734 9.936007 8.739684 8.022981 9.568491 8.634286 7.244311 6.396417 7.202394 6.094877 5.197444 6.727560 5.683486 1.814375 1.801334 0.000000 0.5141771 0.1226127 0.1074549 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= 270 270 270 270 270 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 17391 NPrTT= 88977 LenC2= 14475 LenP2D= 44842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.03D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 269 269 269 269 269 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1197.82894937067 -1197.37016484578 0.458784524892 -1197.99984515001 -0.629680304232 -1198.15224485699 -0.152399706983 -1198.17592352985 -0.023678672854 -1198.25502064029 -0.079097110442 -1198.26003034647 -0.005009706183 -1198.26047563150 -0.000445285028 -1198.26067773290 -0.000202101404 -1198.26068251228 -0.000004779381 -1198.26103025504 -0.000347742759 -1198.26102844418 0.000001810859 -1198.26103128933 -0.000002845145 -1198.26103131470 -0.000000025369 -1198.26103147583 -0.000000161133 -1198.26103148241 -0.000000006581 -1198.26103148296 -0.000000000544 -1198.26103148311 -0.000000000153 -1198.26103148306 0.000000000044 -1198.26103148 19 1.193975158324e+03 -7.286833396785e+03 2.652691375682e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.63983420e-01 -9.82965988e-01 -1.28719247e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000936097 -0.025088489 -0.004358887 -0.022395703 0.000431625 0.012027501 -0.006072283 0.005603682 -0.019247341 0.011736833 0.007771709 -0.010560116 -0.045654678 -0.027408302 0.043890167 0.013824470 0.021573936 0.068035448 -0.008772038 -0.023015422 0.007558300 0.024578678 0.015922298 -0.000018070 0.005968703 -0.009763108 -0.004693634 0.016902598 -0.003401269 0.006410260 0.002582766 0.013048356 0.005935957 0.008138384 -0.002899013 -0.007626098 -0.003734394 -0.005206908 0.000864951 0.000154170 0.012279772 0.000142033 0.003475264 0.006450666 0.000847487 -0.004147738 0.003797806 -0.012066086 -0.008175265 -0.009320639 0.005007462 -0.001878067 0.011496282 -0.002796931 -0.009709514 -0.003790147 -0.008475592 0.031276013 0.021764947 -0.033627578 -0.005877376 -0.013559022 -0.058034839 -0.005774575 0.001903770 -0.002662998 -0.001663796 0.008255887 0.004917658 0.004621116 -0.003794873 -0.001851370 -0.003427462 0.010920266 -0.007054470 0.006190541 0.001726846 -0.004315545 0.003253285 -0.001763921 0.010310174 -0.000915033 0.001381289 0.008972293 -0.001173514 0.003979807 0.006642208 0.000137865 -0.005476304 -0.001200895 -0.005571097 0.000108421 0.001559700 0.002096550 0.001383491 0.000796141 0.002655278 0.002356495 0.000067354 -0.003118634 0.002647054 -0.001600758 -0.001213823 -0.003016477 -0.004706130 -0.001761412 0.000160291 -0.001326994 0.001589472 0.001438868 -0.000153206 0.003193629 0.001716777 0.001967673 -0.000033733 -0.000560109 -0.000351665 -0.004552007 -0.001585210 -0.004637590 0.001192833 -0.000470083 -0.002416143 -0.000190099 -0.004193080 -0.001062664 0.003293841 -0.006208874 0.001910243 -0.002099869 -0.004010428 0.001453464 0.001985918 -0.003588664 0.005529128 0.068035448 0.012934714 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1198.28875881563 -1198.28880337133 -0.000044555699 -1198.28880320102 0.000000170312 -1198.28880357274 -0.000000371719 -1198.28880363783 -0.000000065097 -1198.28880365468 -0.000000016841 -1198.28880365566 -0.000000000982 -1198.28880365570 -0.000000000039 -1198.28880365567 0.000000000025 -1198.28880366 9 1.192857367079e+03 -7.203351894252e+03 2.611879660076e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 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= 39903 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807189 -18.792808 -18.772311 -18.771137 -18.761428 -18.727120 -14.088424 -14.044144 -14.035943 -10.036865 -10.005834 -10.001806 -9.982769 -9.974511 -9.970511 -9.964076 -9.960062 -9.951656 -9.947032 -9.935872 -9.929644 -9.922198 -9.884626 -9.883516 -1.009591 -0.991836 -0.984103 -0.957182 -0.940535 -0.930200 -0.901860 -0.853227 -0.782600 -0.753889 -0.739212 -0.691658 -0.674534 -0.663163 -0.660697 -0.645776 -0.627938 -0.596981 -0.582367 -0.571712 -0.557124 -0.526547 -0.507867 -0.499907 -0.489475 -0.466216 -0.459230 -0.454161 -0.443052 -0.435818 -0.427620 -0.423481 -0.420620 -0.417116 -0.410295 -0.401482 -0.398722 -0.394397 -0.387430 -0.381702 -0.374412 -0.360889 -0.359416 -0.355932 -0.351764 -0.346868 -0.345191 -0.336542 -0.334552 -0.333677 -0.326430 -0.317891 -0.306479 -0.304179 -0.297775 -0.278712 -0.263327 -0.256673 -0.251327 -0.245093 -0.241241 -0.232476 -0.220733 -0.208544 -0.202401 -0.199279 -0.074180 -0.056284 -0.016831 0.018426 0.033937 0.037420 0.051274 0.054057 0.076018 0.077253 0.082816 0.090354 0.095496 0.097556 0.099716 0.104453 0.111535 0.117736 0.119887 0.125297 0.129579 0.131065 0.137264 0.145038 0.151206 0.157867 0.161159 0.165696 0.169755 0.171786 0.177361 0.178886 0.183343 0.187985 0.192130 0.194986 0.198894 0.200612 0.201809 0.205585 0.211507 0.217606 0.219363 0.220239 0.224687 0.229472 0.247016 0.255268 0.256391 0.263812 0.267678 0.275901 0.281802 0.287150 0.291759 0.293926 0.297530 0.305130 0.308892 0.312890 0.314550 0.321378 0.328863 0.334883 0.341176 0.343472 0.347578 0.359432 0.368423 0.369372 0.376846 0.385496 0.392251 0.395512 0.398522 0.406519 0.409008 0.419201 0.426315 0.436644 0.440980 0.443047 0.461172 0.463816 0.475547 0.485262 0.497188 0.503332 0.518827 0.522652 0.528276 0.541695 0.555608 0.578006 0.584602 0.597915 0.624139 0.636004 0.649457 0.661770 0.663128 0.666356 0.686187 0.706846 0.711898 0.741991 0.766342 0.776946 0.787508 0.804494 0.821915 0.830319 0.835879 0.848656 0.874693 0.884562 0.891116 0.895004 0.899811 0.910928 0.914603 0.922084 0.938025 0.942203 0.952885 0.970285 0.992743 0.997500 1.015607 1.018762 1.027851 1.043617 1.045252 1.055955 1.067222 1.077442 1.082367 1.086884 1.088559 1.094500 1.099785 1.122221 1.127901 1.131496 1.137178 1.154744 1.166143 1.178342 1.188944 1.207721 1.217756 1.228352 1.252205 1.271368 1.274326 1.305935 1.367827 1.396168 1.425945 1.445039 1.478540 1.537615 1.672244 1.689136 1.717349 1.785828 1.812132 1.827020 22.325322 22.436918 22.491487 22.506112 22.528102 22.545879 22.561412 22.575824 22.577682 22.615157 22.632769 22.640238 22.646312 22.662367 22.756036 31.422628 31.493219 31.535815 41.496463 41.501400 41.558577 41.560048 41.574956 41.583947 29.115799 29.118135 29.116721 29.116590 29.116897 29.117623 22.044399 22.047738 22.046850 15.955467 15.962573 15.956671 15.957005 15.953802 15.958203 15.957004 15.957418 15.951914 15.958383 15.951545 15.957596 15.957227 15.954887 15.955017 2.475691 2.138881 2.000612 2.434057 2.415349 2.814984 2.749658 2.117890 2.002196 1.757957 1.635461 1.705072 1.718560 1.710950 1.475838 1.698397 1.363216 1.698853 1.637271 1.618824 1.725478 1.641887 1.728540 1.588156 1.581088 1.291841 1.607151 1.640944 1.415381 1.528407 1.270476 1.454722 1.416691 1.346436 1.563317 1.729675 1.463594 1.470298 1.521608 1.258484 1.574550 1.315475 1.030527 1.300237 1.489034 1.474597 1.238897 1.454588 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0.17840 1.17436 0.81377 0.76448 0.44677 0.91985 0.84254 0.82024 -0.01521 0.08429 0.20895 1.17457 0.81369 0.79678 0.28394 0.79075 0.86100 0.80337 0.06582 0.09668 0.13018 1.17449 0.81397 0.78658 0.24017 0.88039 0.76263 0.85585 0.08172 0.16123 0.02463 1.17425 0.81440 0.73490 0.70310 0.97532 0.95295 0.76199 0.20552 0.20924 0.07359 1.17424 0.81437 0.73273 0.69793 0.78440 0.94364 0.96476 0.09038 0.20355 0.20978 1.17437 0.81431 0.75242 0.67260 0.96613 0.77130 0.89223 0.19040 0.10716 0.15866 0.50580 0.16272 0.51542 0.23162 0.50882 0.21133 0.51108 0.23302 0.51362 0.26770 0.50776 0.27493 0.50767 0.27549 0.50738 0.22354 0.50766 0.24859 0.50760 0.27528 0.50748 0.27392 0.48051 0.15754 0.51119 0.27107 0.51027 0.25542 0.51123 0.22311 0.50310 0.21609 0.51072 0.26405 0.51044 0.26643 0.51330 0.25563 0.50941 0.24818 0.50933 0.23987 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.278156 -0.274903 -0.286960 -0.263345 -0.265873 -0.287191 -0.427058 -0.035780 -0.121419 -0.191712 -0.126528 -0.185426 0.343358 -0.360656 0.352038 -0.690771 -0.694467 -0.080744 -0.060027 0.183215 0.218328 -0.605274 -0.615764 -0.499580 0.331476 0.252961 0.279843 0.255906 0.218682 0.217315 0.216837 0.269084 0.243748 0.217127 0.218603 0.361948 0.217742 0.234306 0.265663 0.280807 0.225232 0.223133 0.231064 0.242412 0.250805 0.00000 3.90796745e-01 7.76184996e-02 -1.38549854e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9933 0.1973 -3.5216 3.6643 -124.2252 -134.1935 -142.4574 -7.4056 -7.5356 -1.6362 9.4002 -0.5681 -8.8321 -7.4056 -7.5356 -1.6362 120.3368 0.7256 11.1976 22.2900 -21.0706 -56.6766 13.8123 3.2631 13.8924 -19.8559 -9170.5666 -1642.3912 -1037.5409 -48.7316 133.0149 -403.9490 286.1269 214.4940 314.9710 -1882.3069 -1895.0901 -456.5449 32.4538 135.8338 -86.0029 0 -1198.2888037 7.163E-9 2.249E-5 6.9887835,-0.4223668,-6.5664167,-5.5058985,-5.6025128,-1.2164615 C01 [X(C15H21N3O6)] 0.3907967 0.0776185 -1.3854985 @ -0.000041798 -0.000001507 -0.000048852 -0.000011180 -0.000013302 0.000013025 0.000006299 -0.000018695 -0.000022115 -0.000015109 0.000027583 0.000020255 -0.000021090 0.000011339 0.000041478 0.000001932 0.000013395 0.000039043 -0.000016334 -0.000010402 0.000005853 -0.000029543 -0.000002121 -0.000015122 -0.000019070 0.000006501 -0.000041036 0.000050816 -0.000016025 0.000027935 -0.000037479 0.000016449 0.000007062 -0.000079316 -0.000006270 -0.000012844 0.000041068 0.000005889 0.000012891 -0.000008015 -0.000011040 -0.000020649 0.000069782 -0.000011943 -0.000003695 -0.000000350 -0.000009567 0.000037872 -0.000011260 0.000001944 0.000012019 -0.000012847 0.000080690 -0.000010111 -0.000019719 0.000017301 0.000014829 0.000054806 -0.000103474 -0.000031332 0.000003711 -0.000033109 -0.000019714 0.000015546 -0.000043490 -0.000015304 -0.000000641 -0.000007147 -0.000001333 -0.000009677 0.000031139 -0.000022438 -0.000007044 0.000020713 -0.000000370 0.000009662 0.000014943 -0.000009044 0.000013464 -0.000000497 0.000009831 0.000006367 0.000005350 -0.000005800 0.000004375 0.000005398 0.000016274 0.000004219 -0.000007163 -0.000003455 -0.000002466 -0.000000611 -0.000005677 0.000014314 -0.000000073 -0.000005952 0.000004871 0.000003633 0.000010867 -0.000003552 0.000003465 0.000005147 0.000002385 -0.000003601 0.000003872 0.000016568 -0.000000640 -0.000011328 0.000006817 -0.000001453 -0.000002933 -0.000002419 0.000007873 0.000001424 0.000018022 0.000015777 0.000012342 -0.000004967 0.000009772 -0.000010592 0.000006732 0.000008382 0.000001131 -0.000003785 0.000001977 -0.000014645 0.000004689 -0.000004956 0.000009207 -0.000005266 -0.000003791 0.000014764 0.000006485 0.000001364 0.000017223 318.1769999999998 AuxInfo=1/0/N:16,17,22,23,24,14,11,18,15,19,10,12,21,20,13,7,8,9,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:8.3,9.3,10.3,13.3,14.3,17.2,19.1,20.1/rA:45OOOOO1O1NN2NCCCCCC3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s1;s2s10;s3s10;s1s2;s3s11;s7s12;s13;s13;s15;s8s18;s4s5s18;s6s9s19;s9;s9;s4;s10;s11;s12;s14;s14;s16;s16;s16;s17;s17;s17;s7;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000284554 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C15H21N3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.1769999999998 0 1 AuxInfo=1/0/N:16,17,22,23,24,14,11,18,15,19,10,12,21,20,13,7,8,9,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:8.3,9.3,10.3,13.3,14.3,17.2,19.1,20.1/rA:45OOOOO1O1NN2NCCCCCC3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s1;s2s10;s3s10;s1s2;s3s11;s7s12;s13;s13;s15;s8s18;s4s5s18;s6s9s19;s9;s9;s4;s10;s11;s12;s14;s14;s16;s16;s16;s17;s17;s17;s7;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7292.inp" -scrdir="/scratch/" chk=000284554-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 000284554 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000259 0.000057 0.157374 0.025761 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.210423e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2200.3261245135 282 660 282 90 90 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.1769999999998 AuxInfo=1/0/N:16,17,22,23,24,14,11,18,15,19,10,12,21,20,13,7,8,9,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:8.3,9.3,10.3,13.3,14.3,17.2,19.1,20.1/rA:45OOOOO1O1NN2NCCCCCC3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s1;s2s10;s3s10;s1s2;s3s11;s7s12;s13;s13;s15;s8s18;s4s5s18;s6s9s19;s9;s9;s4;s10;s11;s12;s14;s14;s16;s16;s16;s17;s17;s17;s7;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357055 0.000000 3.242205 3.257597 0.000000 5.718311 7.340536 5.977409 0.000000 3.807387 5.346547 4.892550 2.327438 0.000000 7.372942 8.214572 6.595291 3.071847 4.216472 0.000000 4.960546 5.470662 2.661080 4.491239 4.407446 4.402767 0.000000 6.120566 6.710182 4.041995 4.215749 4.737928 3.461978 1.385830 0.000000 8.288655 9.283795 6.937204 3.836898 5.570571 2.336466 4.356144 3.080102 0.000000 1.469342 2.422404 2.431058 4.947974 3.114077 6.130852 3.744976 4.856860 7.119246 0.000000 2.417684 1.469662 2.425257 6.214060 4.374122 6.809090 4.181007 5.342981 7.892224 1.568689 0.000000 2.506831 3.461035 1.491320 4.633583 3.489423 5.719081 2.485288 3.723384 6.220495 1.555232 2.479894 0.000000 1.488987 1.489729 3.465432 7.145143 5.200179 8.549003 5.733132 7.009391 9.456306 2.418586 2.413402 3.361490 0.000000 3.444723 2.522201 1.490270 6.532996 5.127460 6.761337 3.371376 4.612892 7.487387 2.469412 1.541480 2.375724 3.362291 0.000000 3.809173 4.700274 2.433996 3.665036 3.145714 4.308369 1.378817 2.321581 4.723376 2.611673 3.437643 1.520440 4.798956 3.133326 0.000000 2.492351 2.491428 3.305980 7.809932 6.158137 9.236491 5.819286 7.177845 9.803909 3.300299 3.286588 3.599938 1.536427 3.598823 5.115432 0.000000 2.439348 2.441149 4.987757 8.012964 5.911146 9.598290 7.168036 8.395426 10.674449 3.604844 3.606792 4.758098 1.526586 4.764211 6.135037 2.568478 0.000000 4.558716 5.702689 3.834839 2.359291 2.442531 3.106441 2.220307 2.321944 3.741921 3.412808 4.409520 2.727392 5.762049 4.372740 1.415123 6.270267 6.935704 0.000000 5.900214 6.808628 4.556018 2.913374 3.725224 2.396022 2.165024 1.368920 2.481403 4.674135 5.431129 3.789025 7.003441 5.079179 2.275043 7.387797 8.256692 1.442038 0.000000 4.483967 5.970431 4.785677 1.391360 1.258964 3.299042 3.662730 3.741878 4.362024 3.597853 4.828606 3.425265 5.864428 5.222367 2.594653 6.599896 6.783197 1.474693 2.607005 0.000000 7.170486 8.098457 6.033716 2.991652 4.370369 1.274317 3.604628 2.501593 1.385598 5.948139 6.693685 5.229283 8.336393 6.434523 3.732243 8.825056 9.506966 2.632862 1.504755 3.231612 0.000000 8.502260 9.568320 6.874919 4.494549 6.241758 3.703740 4.312566 3.118275 1.470682 7.428477 8.240851 6.284846 9.621969 7.658131 4.880664 9.743082 10.918556 4.177619 2.955909 4.986693 2.538381 0.000000 9.578058 10.551044 8.342280 4.707385 6.562662 2.791167 5.762672 4.453979 1.472045 8.394926 9.137929 7.606337 10.773044 8.792465 6.103196 11.201716 11.937932 5.027118 3.833040 5.423807 2.457550 2.495454 0.000000 6.314747 8.057742 7.159903 1.481627 2.731455 3.938181 5.915028 5.671469 4.953549 5.751374 7.059125 5.738350 7.778748 7.619578 4.971538 8.592907 8.410929 3.723945 4.343256 2.431340 4.186806 5.714803 5.522842 0.000000 2.078027 3.193718 3.337661 4.223236 2.160450 5.469914 3.978572 4.847578 6.716254 1.099735 2.269938 2.213159 3.236298 3.280827 2.710093 4.301018 4.131863 3.037526 4.377100 2.863794 5.466606 7.207390 7.890223 4.878567 0.000000 3.179225 2.074284 3.334447 6.329304 4.411206 6.606872 4.613868 5.595952 7.960729 2.246881 1.101856 3.284067 3.227616 2.207226 3.900378 4.289110 4.129864 4.635089 5.584836 4.948834 6.684769 8.487835 9.095984 7.080000 2.479078 0.000000 2.524147 3.980556 2.093142 4.731064 3.785624 6.280575 3.073983 4.244245 6.538841 2.184719 3.316290 1.104278 3.459038 3.268561 2.170230 3.425167 4.778244 3.177011 4.255514 3.697004 5.681309 6.428287 7.953746 5.778638 2.814157 4.215536 0.000000 4.038181 2.618147 2.098635 7.615961 6.186718 7.796259 4.224254 5.473523 8.439552 3.354687 2.209719 3.290149 3.549734 1.100139 4.150024 3.510433 4.879859 5.438926 6.077374 6.310415 7.439837 8.529957 9.750585 8.703460 4.250549 2.830476 4.016362 0.000000 4.270934 3.407155 2.137828 6.367489 5.156264 6.106404 3.010770 4.048956 6.887896 3.045321 2.193795 2.835552 4.365302 1.109572 3.040432 4.702246 5.711280 4.126402 4.588434 5.108496 5.832796 7.159496 8.121206 7.509742 3.578691 2.393507 3.859925 1.813546 0.000000 2.763170 3.443654 3.982665 7.897020 6.354888 9.636744 6.304876 7.627166 10.093835 3.836031 4.174648 4.033536 2.173560 4.531866 5.529196 1.104162 2.820929 6.589784 7.753709 6.796424 9.176791 9.954731 11.500093 8.600787 4.739958 5.177728 3.560626 4.536980 5.612401 0.000000 3.444428 2.762834 3.993786 8.859593 7.149109 10.142252 6.619549 7.996929 10.733806 4.188375 3.824768 4.540119 2.174076 4.044735 6.029527 1.104197 2.821260 7.236737 8.301943 7.617395 9.747502 10.666827 12.131747 9.645794 5.190995 4.732454 4.460554 3.660984 5.144435 1.793441 0.000000 2.743623 2.742058 2.390044 7.422457 5.988634 8.658092 4.938350 6.315560 9.052814 3.105063 3.086325 2.958754 2.187075 2.950990 4.413988 1.102992 3.518860 5.682140 6.667465 6.230872 8.144472 8.910178 10.477092 8.363496 4.186191 4.170760 2.820831 2.880256 4.025407 1.796091 1.796342 0.000000 2.644776 2.652962 5.399085 7.763223 5.534858 9.283173 7.333280 8.466262 10.571059 3.615417 3.626447 4.996309 2.162991 5.005826 6.218918 3.510000 1.101352 6.849326 8.195550 6.538262 9.335861 10.959107 11.755284 8.028872 3.869390 3.875425 5.154672 5.255049 5.815089 3.817474 3.820912 4.335841 0.000000 3.405992 2.714734 5.497965 9.041752 6.930380 10.477489 7.856929 9.128648 11.550703 4.436637 4.107057 5.524351 2.168942 5.130242 6.934098 2.828199 1.103328 7.832013 9.099660 7.778728 10.380859 11.773524 12.828022 9.478505 5.046254 4.581232 5.592021 5.015169 6.098418 3.186506 2.632235 3.831520 1.796452 0.000000 2.716987 3.407356 5.489816 8.104622 6.112620 9.993524 7.595148 8.808561 10.961534 4.108664 4.437816 5.117253 2.168244 5.523865 6.505768 2.823436 1.103238 7.241520 8.605290 6.980732 9.850487 11.134311 12.235891 8.417198 4.585533 5.044475 4.903951 5.686660 6.500325 2.626679 3.179722 3.827808 1.794918 1.794438 0.000000 5.166738 5.380375 2.315432 5.485048 5.259747 5.340167 1.020846 2.105140 5.159521 4.036599 4.204512 2.716838 5.701518 3.078481 2.130190 5.575852 7.199753 3.208338 3.140245 4.615504 4.524018 4.952435 6.553331 6.901815 4.499680 4.739196 3.267934 3.720922 2.773978 6.123711 6.263695 4.594891 7.481622 7.775506 7.663810 0.000000 9.137075 10.384965 7.718365 4.753707 6.741426 4.338323 5.249826 4.143910 2.114297 8.164314 9.097954 7.031442 10.323943 8.585966 5.686911 10.426196 11.573052 4.895536 3.829627 5.487773 3.291308 1.107076 2.685352 5.804811 7.903170 9.376204 7.045609 9.471320 8.152994 10.541212 11.387746 9.625334 11.616025 12.469408 11.703078 5.899677 0.000000 9.152298 10.018259 7.188229 5.513600 7.114217 4.328103 4.596185 3.352915 2.135012 8.019206 8.674057 6.809231 10.169291 7.924731 5.417534 10.210366 11.529661 4.904166 3.573702 5.877788 3.211142 1.106937 2.867032 6.765499 7.884099 8.912482 7.015215 8.712962 7.347819 10.484476 11.071841 9.308453 11.609156 12.325393 11.802243 5.063693 1.797618 0.000000 7.616942 8.735668 5.955144 4.158785 5.701466 3.932661 3.509634 2.530877 2.123875 6.609336 7.466753 5.373197 8.710424 6.860600 4.057432 8.749315 10.028761 3.536631 2.496853 4.467742 2.669246 1.097946 3.427489 5.499880 6.490691 7.823239 5.434132 7.714776 6.473675 8.927798 9.677301 7.906351 10.139477 10.873289 10.213285 4.125782 1.793801 1.785526 0.000000 9.522590 10.416538 8.488258 4.623312 6.310855 2.281545 6.005599 4.756804 2.098380 8.305884 8.993582 7.702660 10.718949 8.775991 6.213686 11.288653 11.812167 5.054114 3.987372 5.289551 2.490317 3.416283 1.100419 5.279049 7.696690 8.825908 8.149101 9.761603 8.059357 11.637107 12.206845 10.627288 11.532944 12.700957 12.158631 6.847507 3.701901 3.816806 4.214214 0.000000 10.329218 11.154049 8.805107 5.734128 7.497350 3.598733 6.163567 4.790608 2.126220 9.093573 9.718930 8.225387 11.451601 9.230182 6.709556 11.809598 12.678489 5.777935 4.456895 6.348154 3.206687 2.761656 1.106604 6.613107 8.664286 9.673085 8.609238 10.125346 8.489643 12.153326 12.697040 11.021677 12.531733 13.525194 13.019438 6.838483 2.995834 2.690774 3.795903 1.804119 0.000000 10.031307 11.199279 8.990812 4.811630 6.897058 3.501090 6.458247 5.208465 2.130835 8.947568 9.826217 8.151574 11.298627 9.547260 6.691599 11.711318 12.419265 5.544844 4.483947 5.757016 3.171981 2.796458 1.107157 5.448892 8.411211 9.834166 8.376174 10.527876 8.955114 11.917294 12.685206 11.015953 12.240637 13.354687 12.630904 7.275240 2.528169 3.315714 3.731695 1.799200 1.798209 0.000000 7.294821 9.085570 7.975076 2.056471 3.792560 4.197558 6.513557 6.100982 4.854293 6.739600 8.063537 6.578563 8.770036 8.526628 5.710885 9.501495 9.426372 4.413601 4.773753 3.308325 4.373916 5.556418 5.230316 1.098684 5.915619 8.112762 6.545698 9.610152 8.381708 9.457326 10.572074 9.226288 9.079526 10.501544 9.382518 7.506197 5.446887 6.634403 5.477356 5.062639 6.333606 4.946406 0.000000 5.836178 7.760494 7.122947 2.132860 2.634235 4.912349 6.254835 6.231974 5.872820 5.522077 6.927273 5.645053 7.312724 7.625621 5.156379 8.136898 7.809928 4.103283 4.980633 2.707158 5.077850 6.492552 6.549285 1.102783 4.677025 7.027034 5.547389 8.675655 7.672000 8.041401 9.196526 8.021938 7.437058 8.900437 7.705251 7.187023 6.567335 7.554580 6.136274 6.356112 7.630863 6.456575 1.818806 0.000000 6.555229 8.089203 7.469373 2.124211 2.800887 3.755691 6.248421 5.972253 5.232539 5.903779 7.065620 6.090039 7.965566 7.720869 5.306585 8.927728 8.529202 4.042505 4.626712 2.739998 4.328148 6.212029 5.652867 1.102600 4.918689 6.915326 6.299543 8.811116 7.526186 9.034735 9.936007 8.739684 8.022981 9.568491 8.634287 7.244312 6.396417 7.202394 6.094877 5.197444 6.727559 5.683486 1.814375 1.801334 0.000000 C15H21N3O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.1769999999998 AuxInfo=1/0/N:16,17,22,23,24,14,11,18,15,19,10,12,21,20,13,7,8,9,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:8.3,9.3,10.3,13.3,14.3,17.2,19.1,20.1/rA:45OOOOO1O1NN2NCCCCCC3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s1;s2s10;s3s10;s1s2;s3s11;s7s12;s13;s13;s15;s8s18;s4s5s18;s6s9s19;s9;s9;s4;s10;s11;s12;s14;s14;s16;s16;s16;s17;s17;s17;s7;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5141771 0.1226127 0.1074549 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= 17391 NPrTT= 88977 LenC2= 14475 LenP2D= 44842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.03D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 268 268 268 269 269 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1197.84978872256 -1197.16864233114 0.681146391419 -1197.90657261660 -0.737930285460 -1198.23651420040 -0.329941583799 -1198.23642087880 0.000093321602 -1198.28640113502 -0.049980256217 -1198.28856050775 -0.002159372736 -1198.28879993782 -0.000239430065 -1198.28887302171 -0.000073083887 -1198.28890724045 -0.000034218749 -1198.28893208963 -0.000024849176 -1198.28893846763 -0.000006377996 -1198.28885060378 0.000087863848 -1198.28885076647 -0.000000162687 -1198.28885118196 -0.000000415492 -1198.28885145203 -0.000000270069 -1198.28885153187 -0.000000079846 -1198.28885153595 -0.000000004073 -1198.28885153635 -0.000000000400 -1198.28885153640 -0.000000000057 -1198.28885153644 -0.000000000033 -1198.28885154 21 1.192857065459e+03 -7.203351075585e+03 2.611879034076e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738172. IVT= 261064 IEndB= 261064 NGot= 939524096 MDV= 143118377 LenX= 143118377 LenY= 143038412 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= 39903 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807490461. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 3.12D+02 6.15D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 1.57D+02 4.21D+00. 135 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 5.69D-01 5.27D-02. 135 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 2.61D-04 1.14D-03. 95 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 3.68D-08 1.95D-05. 9 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 4.14D-12 1.38D-07. 3 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 1.13D-15 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 647 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.078 2.403 192.843 0.206 4.365 145.770 396.379 9.543 363.087 12.305 28.386 270.417 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5062.300S 2018-03-29T18:50:24.000+02:00 -18.80718 -18.79279 -18.77235 -18.77116 -18.76143 -18.72714 -14.08842 -14.04415 -14.03595 -10.03687 -10.00584 -10.00182 -9.98276 -9.97451 -9.97052 -9.96408 -9.96005 -9.95168 -9.94703 -9.93589 -9.92965 -9.92220 -9.88462 -9.88353 -1.00959 -0.99184 -0.98411 -0.95717 -0.94054 -0.93020 -0.90188 -0.85323 -0.78260 -0.75389 -0.73922 -0.69166 -0.67454 -0.66316 -0.66070 -0.64578 -0.62794 -0.59698 -0.58237 -0.57171 -0.55713 -0.52656 -0.50787 -0.49991 -0.48948 -0.46622 -0.45923 -0.45416 -0.44305 -0.43582 -0.42763 -0.42349 -0.42062 -0.41712 -0.41030 -0.40148 -0.39872 -0.39440 -0.38743 -0.38171 -0.37441 -0.36089 -0.35942 -0.35593 -0.35176 -0.34687 -0.34520 -0.33654 -0.33455 -0.33368 -0.32644 -0.31789 -0.30648 -0.30418 -0.29778 -0.27873 -0.26333 -0.25667 -0.25133 -0.24509 -0.24124 -0.23248 -0.22075 -0.20856 -0.20241 -0.19929 -0.07418 -0.05629 -0.01684 0.01842 0.03393 0.03740 0.05127 0.05405 0.07601 0.07726 0.08281 0.09034 0.09549 0.09755 0.09971 0.10442 0.11153 0.11773 0.11986 0.12526 0.12957 0.13106 0.13724 0.14503 0.15117 0.15784 0.16117 0.16566 0.16973 0.17183 0.17736 0.17887 0.18334 0.18798 0.19213 0.19497 0.19889 0.20060 0.20180 0.20558 0.21149 0.21761 0.21937 0.22023 0.22467 0.22947 0.24702 0.25524 0.25638 0.26379 0.26768 0.27590 0.28175 0.28713 0.29176 0.29391 0.29752 0.30511 0.30888 0.31281 0.31454 0.32138 0.32884 0.33483 0.34113 0.34343 0.34755 0.35943 0.36841 0.36934 0.37682 0.38550 0.39223 0.39546 0.39850 0.40647 0.40898 0.41912 0.42629 0.43661 0.44097 0.44305 0.46113 0.46382 0.47551 0.48528 0.49719 0.50330 0.51882 0.52264 0.52826 0.54166 0.55563 0.57797 0.58458 0.59789 0.62415 0.63599 0.64944 0.66179 0.66310 0.66635 0.68619 0.70687 0.71189 0.74197 0.76635 0.77695 0.78749 0.80452 0.82192 0.83031 0.83588 0.84865 0.87470 0.88455 0.89116 0.89499 0.89984 0.91090 0.91458 0.92210 0.93804 0.94221 0.95289 0.97028 0.99276 0.99751 1.01560 1.01875 1.02784 1.04362 1.04527 1.05595 1.06721 1.07744 1.08236 1.08687 1.08855 1.09450 1.09978 1.12221 1.12789 1.13149 1.13716 1.15475 1.16613 1.17832 1.18892 1.20772 1.21771 1.22836 1.25221 1.27135 1.27427 1.30589 1.36782 1.39619 1.42593 1.44502 1.47853 1.53763 1.67224 1.68914 1.71732 1.78582 1.81213 1.82698 22.32532 22.43691 22.49149 22.50611 22.52810 22.54587 22.56142 22.57583 22.57768 22.61515 22.63277 22.64023 22.64631 22.66237 22.75602 31.42262 31.49321 31.53581 41.49648 41.50140 41.55856 41.56002 41.57494 41.58393 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.277976 -0.274798 -0.287002 -0.263346 -0.265847 -0.287202 -0.427003 -0.035699 -0.121439 -0.192056 -0.126524 -0.185159 0.343107 -0.360623 0.351998 -0.690805 -0.694204 -0.080755 -0.060166 0.183190 0.218332 -0.605378 -0.615775 -0.499478 0.331500 0.252986 0.279778 0.255855 0.218691 0.217324 0.216847 0.269070 0.243745 0.217082 0.218552 0.361946 0.217746 0.234327 0.265726 0.280820 0.225260 0.223127 0.231045 0.242397 0.250784 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 O O O O O N N N C C C C C C C C C C C C C C C -0.277976 -0.274798 -0.287002 -0.263346 -0.265847 -0.287202 -0.065056 -0.035699 -0.121439 0.139443 0.126461 0.094619 0.343107 0.113923 0.351998 0.012436 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65.9020 70.8552 81.4918 94.5635 102.6006 104.4771 116.1845 136.3254 151.4485 164.1735 173.8944 205.1401 217.1460 225.9796 236.1557 263.1520 270.9147 299.3293 306.5770 320.8116 340.4033 353.2127 359.9751 374.6621 397.7808 408.6837 431.2867 480.4754 486.1940 579.6773 592.2408 621.5266 635.1043 638.4996 680.5917 698.1612 717.6212 730.6945 736.1458 751.9720 761.4421 776.8368 812.2640 825.4019 847.8554 856.0235 885.8737 892.6526 919.4028 923.2026 935.2213 956.1700 985.7172 997.5287 1005.3834 1022.1960 1046.2460 1054.9656 1069.6662 1077.1151 1086.6307 1093.7505 1112.8666 1138.0437 1140.4693 1144.9916 1153.7600 1184.8543 1190.1178 1204.9253 1227.7799 1240.7635 1244.6934 1257.4633 1266.1485 1274.6795 1286.5817 1316.5819 1332.3909 1349.0061 1359.3040 1363.8948 1377.5281 1392.8245 1410.4959 1417.0008 1427.9432 1437.7089 1450.3817 1452.5078 1453.0482 1457.6181 1458.4293 1461.2344 1463.3596 1469.3481 1470.4862 1482.5396 1487.0445 1505.6462 1538.4959 1576.9919 1623.9403 2967.2230 2972.0019 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