Gaussian 09 GINC-KIMIK2023 CBGUSER 000216199 EM64L-G09RevD.01 22-Nov-2017 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 288.1708999999998 0 1 AuxInfo=1/0/N:14,15,19,21,8,13,18,9,16,10,11,22,20,12,17,7,6,5,4,1,2,3/E:(1,2)/CRV:3.3,4.3,7.3,9.3,12.3,13.3,14.3,15.3,20.1,22.1/rA:44O1OO1OONNCCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s7s8;s6;s1s6s10;s11;s9;s9;s13;s2s3s11;s16;s16;s4s18;s19;s5s20s21;s8;s8;s9;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;s6;s7;s7;s18;s19;s21;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25570.inp" -scrdir="/scratch/" chk=000216199.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 000216199 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 16 16 16 16 16 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 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 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 (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 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 18 18 19 19 20 21 21 12 17 42 17 20 43 22 44 11 12 36 10 37 38 9 10 23 24 14 15 25 12 26 13 17 27 16 28 29 30 31 32 33 34 35 18 19 20 39 21 40 22 22 41 1.2175 1.3762 0.995 1.2044 1.3734 0.9995 1.3814 0.9879 1.4739 1.4068 1.0256 1.4883 1.0232 1.0173 1.5412 1.5384 1.1076 1.1122 1.5343 1.5336 1.1185 1.5439 1.1266 1.5455 1.5317 1.1351 1.503 1.1125 1.1103 1.095 1.0954 1.0962 1.0953 1.0963 1.0954 1.4063 1.4003 1.3931 1.0912 1.4017 1.0891 1.4183 1.3926 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 20 22 11 11 12 10 10 37 9 9 9 10 10 23 8 8 8 14 14 15 7 7 7 8 8 12 6 6 6 13 13 17 1 1 6 11 11 11 16 16 28 9 9 9 30 30 31 9 9 9 33 33 34 13 13 18 2 2 3 16 16 20 16 16 21 4 4 18 19 19 22 5 5 20 2 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 42 43 44 12 36 36 37 38 38 10 23 24 23 24 24 14 15 25 15 25 25 8 12 26 12 26 26 13 17 27 17 27 27 6 10 10 16 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 18 19 19 3 11 11 20 39 39 21 40 40 18 22 22 22 41 41 20 21 21 112.7208 110.5677 111.3922 119.3969 115.7888 119.721 110.9889 110.2428 106.7094 112.9371 110.2876 109.9863 109.9548 109.2735 104.0238 109.7494 111.3014 108.8759 110.4123 108.0546 108.3651 114.65 107.9682 108.0717 109.2863 109.2573 107.3589 113.3227 107.7504 108.8317 109.0211 109.7795 107.9848 120.8918 123.8974 115.0178 110.5049 110.0895 109.5264 110.7002 110.8423 105.0441 111.6844 111.2729 111.6578 107.4347 107.3664 107.18 111.7387 111.5879 111.318 107.291 107.4746 107.1839 119.0391 120.5852 120.3499 120.2513 110.7941 128.9399 119.1399 121.3816 119.4719 120.7469 120.1856 119.0634 117.3648 122.4318 120.1912 118.941 120.1959 120.858 114.5394 124.8744 120.5862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 42 43 43 44 44 12 12 12 36 36 36 11 11 36 36 37 37 37 38 38 38 10 10 10 23 23 23 24 24 24 9 9 9 23 23 23 24 24 24 8 8 8 15 15 15 25 25 25 8 8 8 14 14 14 25 25 25 7 7 8 8 26 26 6 6 6 17 17 17 27 27 27 6 6 13 13 27 27 11 11 28 28 29 29 13 13 19 19 13 13 18 18 16 16 39 39 16 16 40 40 4 4 18 18 19 19 41 41 2 2 4 4 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 17 17 20 20 22 22 11 11 11 11 11 11 12 12 12 12 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 3 11 18 22 20 21 13 17 27 13 17 27 1 10 1 10 8 12 26 8 12 26 14 15 25 14 15 25 14 15 25 7 12 26 7 12 26 7 12 26 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 6 1 6 1 6 16 28 29 16 28 29 16 28 29 2 3 2 3 2 3 18 19 18 19 18 19 20 39 20 39 21 40 21 40 4 22 4 22 22 41 22 41 5 21 5 21 5 20 5 20 -2.8799 178.3971 176.4869 -4.7839 -177.4364 2.5675 102.8583 -136.4332 -19.58 -51.8592 68.8493 -174.2975 14.9135 -169.9446 168.6312 -16.227 -49.4008 72.6627 -171.5042 68.6141 -169.3224 -53.4892 169.1211 -68.3496 51.0375 45.6495 168.1788 -72.4342 -68.5149 54.0144 173.4014 -72.9616 165.6942 48.4953 50.6939 -70.6504 172.1507 164.2764 42.9322 -74.2667 -60.0079 179.9373 60.2245 176.937 56.8822 -62.8306 58.5842 -61.4705 178.8167 58.9068 -61.2184 179.0803 -178.9467 60.9281 -58.7731 -60.784 179.0908 59.3896 -132.9901 52.0329 -7.6793 177.3437 110.7113 -64.2657 -62.6027 59.9869 175.0078 177.4103 -60.0001 55.0208 59.3079 -178.1025 -63.0817 -57.4169 124.0014 65.9544 -112.6273 -174.8202 6.5981 85.6363 -92.525 -36.5957 145.2431 -152.7483 29.0905 -175.9699 3.0913 2.1957 -178.743 177.5582 -1.6982 -0.5788 -179.8353 176.3708 -2.3883 -2.7087 178.5322 -0.8453 179.9673 178.4194 -0.768 2.2937 -177.71 -179.012 0.9843 -179.3577 0.6464 -0.1758 179.8282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 264 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 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 79134 LenC2= 13592 LenP2D= 42425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.97D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00112 0.00150 0.00217 0.00276 0.00318 0.00385 0.00458 0.00616 0.00650 0.01413 0.01750 0.01859 0.01977 0.01992 0.02026 0.02029 0.02043 0.02079 0.02121 0.02132 0.02155 0.02282 0.02462 0.03209 0.03570 0.03580 0.03840 0.04058 0.04449 0.04549 0.04576 0.04701 0.04929 0.04997 0.05350 0.05431 0.05491 0.05538 0.05556 0.05585 0.06076 0.06204 0.06469 0.08743 0.08840 0.12462 0.12671 0.13828 0.15585 0.15724 0.15876 0.15922 0.15977 0.15995 0.16001 0.16009 0.16022 0.16095 0.16117 0.16188 0.16397 0.16544 0.16734 0.17211 0.17505 0.19391 0.19973 0.20286 0.21920 0.22410 0.22559 0.23511 0.23965 0.24413 0.24619 0.24722 0.24955 0.25330 0.26124 0.26156 0.27289 0.28842 0.29032 0.29100 0.29275 0.30150 0.30467 0.30894 0.31567 0.31809 0.32381 0.32415 0.32584 0.32817 0.34052 0.34114 0.34138 0.34200 0.34220 0.34281 0.34468 0.34687 0.34927 0.35146 0.35341 0.38597 0.40015 0.41351 0.42133 0.43081 0.43604 0.44068 0.44642 0.45303 0.45628 0.46097 0.46843 0.47933 0.48386 0.48921 0.49807 0.50069 0.51155 0.88472 1.00397 RFO step: Lambda=-7.71125849D-09. 1 2 0.00065623 0.00000021 0.00000012 0.00000004 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 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 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 2.40113 2.64712 1.88279 2.36353 2.64993 1.87788 2.67681 1.86425 2.73935 2.59990 1.95189 2.80701 1.93577 1.93672 2.93323 2.93377 2.09504 2.09119 2.92585 2.92327 2.10313 2.92918 2.09734 2.97736 2.89145 2.09509 2.86775 2.09186 2.08747 2.08997 2.08969 2.09216 2.08925 2.09173 2.08989 2.67973 2.67768 2.65575 2.06852 2.67279 2.07050 2.68143 2.65743 2.07341 1.89527 1.89329 1.95317 2.14103 2.16000 1.98214 1.98552 1.99701 1.94857 2.02072 1.90569 1.90290 1.89401 1.87131 1.86283 1.90592 1.96126 1.90276 1.93476 1.87349 1.88324 1.94144 1.93681 1.95827 1.88561 1.89336 1.84428 1.96895 1.99147 1.85793 1.88676 1.88725 1.86608 2.17520 2.12868 1.97898 1.95384 1.88844 1.87089 1.93120 1.93912 1.87732 1.93895 1.94097 1.92771 1.89090 1.88157 1.88162 1.95908 1.92829 1.93417 1.87978 1.87666 1.88302 2.10011 2.10465 2.07771 2.12880 1.97915 2.17456 2.10243 2.11260 2.06811 2.10925 2.08994 2.08398 2.09551 2.09605 2.09158 2.08306 2.09907 2.10104 1.98888 2.19210 2.10221 -0.02187 -3.12588 3.13931 -0.01301 -3.10091 0.04172 2.03310 -2.08794 -0.03405 -1.11558 1.04657 3.10046 0.04417 -3.07057 -3.09100 0.07745 0.32354 2.42338 -1.80105 2.59212 -1.59123 0.46752 3.04968 -1.07917 1.00771 0.90663 3.06095 -1.13534 -1.12253 1.03180 3.11869 -1.15892 2.99445 1.00302 0.99029 -1.13953 -3.13096 2.99638 0.86656 -1.12487 -0.98145 -3.08913 1.10562 3.13177 1.02409 -1.06435 1.07896 -1.02872 -3.11716 1.08830 -1.01016 -3.09632 -3.05677 1.12796 -0.95820 -1.00992 -3.10838 1.08864 2.94414 -0.22350 -1.20638 1.90916 0.81735 -2.35029 -1.05314 1.07944 3.09942 3.01122 -1.13938 0.88060 0.99680 3.12938 -1.13382 -0.14096 3.03936 2.06478 -1.03809 -2.19017 0.99015 1.53836 -1.56207 -0.56961 2.61315 -2.65374 0.52902 -3.08558 0.04632 0.01548 -3.13581 3.09709 -0.03855 -0.00386 -3.13950 3.11574 -0.01515 -0.01640 3.13589 -0.00798 3.14037 3.12768 -0.00715 0.01475 -3.12782 -3.13754 0.00307 -3.13429 0.00840 0.00054 -3.13996 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 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 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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0.00018 0.00018 -0.00029 -0.00024 -0.00026 -0.00033 -0.00028 -0.00030 -0.00009 -0.00009 -0.00008 -0.00008 -0.00008 -0.00007 -0.00006 -0.00006 -0.00005 0.00025 0.00020 0.00026 0.00024 0.00019 0.00024 0.00023 0.00018 0.00024 -0.00005 -0.00005 -0.00007 -0.00008 -0.00008 -0.00010 -0.00006 -0.00006 -0.00008 0.00006 0.00004 0.00004 0.00006 0.00004 0.00004 0.00005 0.00002 0.00003 -0.00004 -0.00003 0.00003 0.00003 -0.00004 -0.00003 0.00015 0.00022 0.00019 0.00009 0.00016 0.00013 0.00014 0.00021 0.00018 0.00068 0.00062 0.00076 0.00071 0.00069 0.00063 -0.00054 -0.00060 -0.00064 -0.00070 -0.00059 -0.00065 -0.00002 -0.00003 0.00004 0.00003 0.00001 0.00003 -0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00005 -0.00002 0.00004 -0.00003 -0.00006 0.00003 -0.00004 0.00004 -0.00003 0.00002 0.00000 0.00000 0.00003 0.00001 0.00001 0.00000 0.00003 0.00003 -0.00006 -0.00008 -0.00001 -0.00002 0.00002 0.00003 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00009 0.00003 -0.00002 0.00006 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00003 -0.00018 0.00015 0.00007 0.00007 0.00006 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00002 -0.00003 -0.00004 0.00004 0.00006 0.00007 0.00003 -0.00005 -0.00003 -0.00009 0.00003 -0.00001 0.00005 -0.00001 0.00001 -0.00007 -0.00003 0.00001 0.00001 0.00006 0.00007 0.00004 -0.00004 -0.00012 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00004 -0.00001 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00012 0.00016 0.00014 0.00011 0.00019 0.00041 0.00041 0.00036 -0.00012 -0.00012 -0.00017 -0.00026 -0.00026 0.00022 0.00022 0.00004 0.00006 0.00002 0.00026 0.00028 0.00024 0.00002 0.00001 0.00007 0.00006 0.00005 0.00011 0.00003 0.00002 0.00008 0.00042 0.00033 0.00047 0.00037 0.00028 0.00043 0.00039 0.00029 0.00044 0.00006 0.00005 0.00008 0.00004 0.00003 0.00005 0.00003 0.00002 0.00004 0.00000 0.00002 0.00003 0.00002 0.00003 0.00004 -0.00002 0.00000 0.00001 -0.00012 -0.00013 -0.00004 -0.00005 -0.00015 -0.00015 0.00021 0.00025 0.00030 0.00022 0.00026 0.00030 0.00030 0.00034 0.00038 -0.00023 -0.00013 -0.00021 -0.00011 -0.00024 -0.00015 -0.00082 -0.00089 -0.00092 -0.00100 -0.00081 -0.00088 -0.00003 -0.00004 0.00005 0.00003 0.00003 0.00003 -0.00005 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00004 0.00005 -0.00002 0.00004 -0.00003 -0.00005 0.00003 -0.00001 0.00007 2.40110 2.64714 1.88279 2.36352 2.64995 1.87789 2.67681 1.86425 2.73938 2.59993 1.95182 2.80694 1.93577 1.93671 2.93325 2.93380 2.09504 2.09118 2.92587 2.92328 2.10313 2.92920 2.09736 2.97726 2.89148 2.09508 2.86780 2.09187 2.08747 2.08997 2.08969 2.09216 2.08925 2.09174 2.08988 2.67973 2.67768 2.65574 2.06851 2.67281 2.07050 2.68144 2.65743 2.07341 1.89524 1.89327 1.95320 2.14106 2.15982 1.98229 1.98560 1.99707 1.94863 2.02072 1.90566 1.90293 1.89400 1.87130 1.86286 1.90593 1.96129 1.90274 1.93473 1.87346 1.88328 1.94150 1.93688 1.95830 1.88556 1.89333 1.84419 1.96898 1.99146 1.85798 1.88675 1.88726 1.86601 2.17518 2.12870 1.97899 1.95390 1.88851 1.87094 1.93116 1.93900 1.87731 1.93895 1.94095 1.92771 1.89091 1.88159 1.88162 1.95908 1.92827 1.93417 1.87978 1.87668 1.88301 2.10013 2.10463 2.07772 2.12884 1.97914 2.17453 2.10243 2.11261 2.06811 2.10925 2.08993 2.08399 2.09551 2.09604 2.09159 2.08306 2.09908 2.10103 1.98888 2.19210 2.10221 -0.02185 -3.12576 3.13947 -0.01287 -3.10080 0.04191 2.03352 -2.08753 -0.03369 -1.11569 1.04645 3.10029 0.04391 -3.07083 -3.09078 0.07768 0.32358 2.42344 -1.80103 2.59237 -1.59095 0.46776 3.04970 -1.07917 1.00778 0.90668 3.06100 -1.13524 -1.12250 1.03182 3.11877 -1.15850 2.99478 1.00350 0.99066 -1.13925 -3.13053 2.99676 0.86685 -1.12443 -0.98139 -3.08908 1.10569 3.13181 1.02412 -1.06429 1.07898 -1.02870 -3.11712 1.08830 -1.01014 -3.09629 -3.05675 1.12799 -0.95816 -1.00994 -3.10839 1.08865 2.94401 -0.22363 -1.20642 1.90912 0.81720 -2.35045 -1.05293 1.07970 3.09972 3.01144 -1.13912 0.88090 0.99710 3.12972 -1.13344 -0.14119 3.03923 2.06457 -1.03820 -2.19041 0.99001 1.53754 -1.56297 -0.57053 2.61215 -2.65454 0.52813 -3.08561 0.04628 0.01552 -3.13577 3.09712 -0.03851 -0.00391 -3.13954 3.11573 -0.01515 -0.01640 3.13590 -0.00797 3.14034 3.12768 -0.00719 0.01481 -3.12784 -3.13750 0.00304 -3.13434 0.00843 0.00052 -3.13989 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.003408 0.000656 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.334564e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 18 18 19 19 20 21 21 12 17 42 17 20 43 22 44 11 12 36 10 37 38 9 10 23 24 14 15 25 12 26 13 17 27 16 28 29 30 31 32 33 34 35 18 19 20 39 21 40 22 22 41 1.2706 1.4008 0.9963 1.2507 1.4023 0.9937 1.4165 0.9865 1.4496 1.3758 1.0329 1.4854 1.0244 1.0249 1.5522 1.5525 1.1086 1.1066 1.5483 1.5469 1.1129 1.5501 1.1099 1.5755 1.5301 1.1087 1.5175 1.107 1.1046 1.106 1.1058 1.1071 1.1056 1.1069 1.1059 1.4181 1.417 1.4054 1.0946 1.4144 1.0957 1.419 1.4063 1.0972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 20 22 11 11 12 10 10 37 9 9 9 10 10 23 8 8 8 14 14 15 7 7 7 8 8 12 6 6 6 13 13 17 1 1 6 11 11 11 16 16 28 9 9 9 30 30 31 9 9 9 33 33 34 13 13 18 2 2 3 16 16 20 16 16 21 4 4 18 19 19 22 5 5 20 2 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 42 43 44 12 36 36 37 38 38 10 23 24 23 24 24 14 15 25 15 25 25 8 12 26 12 26 26 13 17 27 17 27 27 6 10 10 16 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 18 19 19 3 11 11 20 39 39 21 40 40 18 22 22 22 41 41 20 21 21 108.5907 108.4773 111.9086 122.6718 123.7589 113.5682 113.7621 114.4201 111.6451 115.7786 109.1878 109.0282 108.5188 107.2182 106.7326 109.2009 112.372 109.0199 110.8536 107.3432 107.9017 111.2363 110.9709 112.2006 108.0373 108.4818 105.6695 112.8124 114.103 106.4515 108.1036 108.1313 106.9184 124.63 121.9646 113.387 111.947 108.1996 107.1943 110.6493 111.1034 107.5625 111.0934 111.2094 110.4499 108.3405 107.8063 107.8089 112.2471 110.4831 110.8195 107.7033 107.5246 107.8889 120.3274 120.5873 119.044 121.9713 113.3971 124.5933 120.4605 121.0432 118.494 120.8511 119.7446 119.4035 120.0637 120.0948 119.8386 119.3505 120.2677 120.3807 113.9545 125.5978 120.4477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 42 42 43 43 44 44 12 12 12 36 36 36 11 11 36 36 37 37 37 38 38 38 10 10 10 23 23 23 24 24 24 9 9 9 23 23 23 24 24 24 8 8 8 15 15 15 25 25 25 8 8 8 14 14 14 25 25 25 7 7 8 8 26 26 6 6 6 17 17 17 27 27 27 6 6 13 13 27 27 11 11 28 28 29 29 13 13 19 19 13 13 18 18 16 16 39 39 16 16 40 40 4 4 18 18 19 19 41 2 2 4 4 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 17 17 20 20 22 22 11 11 11 11 11 11 12 12 12 12 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 3 11 18 22 20 21 13 17 27 13 17 27 1 10 1 10 8 12 26 8 12 26 14 15 25 14 15 25 14 15 25 7 12 26 7 12 26 7 12 26 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 6 1 6 1 6 16 28 29 16 28 29 16 28 29 2 3 2 3 2 3 18 19 18 19 18 19 20 39 20 39 21 40 21 40 4 22 4 22 22 41 22 41 5 21 5 21 5 20 5 -1.2533 -179.0999 179.8692 -0.7455 -177.6691 2.3903 116.4881 -119.6302 -1.9507 -63.9179 59.9639 177.6433 2.5306 -175.9306 -177.1011 4.4377 18.5377 138.8494 -103.1925 148.5174 -91.1709 26.7872 174.7339 -61.8322 57.7377 51.9458 175.3797 -65.0504 -64.3162 59.1177 178.6876 -66.4011 171.5693 57.4689 56.7393 -65.2903 -179.3907 171.6798 49.6502 -64.4502 -56.2332 -176.994 63.3471 179.437 58.6762 -60.9826 61.8198 -58.9411 -178.5999 62.3551 -57.8779 -177.4062 -175.1398 64.6272 -54.9011 -57.8641 -178.0971 62.3746 168.6866 -12.8058 -69.1205 109.387 46.8305 -134.662 -60.3407 61.8475 177.5839 172.53 -65.2818 50.4547 57.1123 179.3005 -64.963 -8.0764 174.1427 118.303 -59.4779 -125.4875 56.7316 88.1414 -89.5002 -32.636 149.7224 -152.048 30.3104 -176.7909 2.6537 0.8868 -179.6685 177.4502 -2.2085 -0.2214 -179.8801 178.519 -0.8679 -0.9396 179.6735 -0.457 179.9302 179.2029 -0.4099 0.8453 -179.2107 -179.768 0.176 -179.5815 0.4814 0.0308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.1708999999998 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5.417887 5.298962 4.272344 5.811428 4.866494 5.427930 6.932054 6.256101 7.616047 7.309830 3.720908 4.221982 3.451038 2.374137 5.020188 5.236810 6.377469 5.466306 5.902459 5.927850 3.628273 4.961464 5.025054 2.478551 1.695337 0.000000 4.499185 5.075119 5.576158 2.642122 4.531610 3.080741 3.898192 3.804950 4.923400 4.008629 3.480365 3.693752 2.774333 5.233142 6.292584 2.193161 4.686752 1.094612 3.445125 2.154294 3.925176 3.426999 2.826965 4.265897 4.919414 5.109447 4.109962 2.529452 3.769912 4.541732 6.173896 5.597769 6.492410 6.598552 7.111986 2.917740 3.935708 4.776772 0.000000 4.508787 5.787737 4.554218 5.316340 4.674262 4.438804 6.797504 6.163929 7.654975 6.137914 3.482600 4.814207 2.756075 7.938851 8.565169 2.179171 4.503922 3.437706 1.095660 3.914232 2.173153 3.425092 5.661785 5.814009 8.154496 6.860562 3.042628 3.740696 2.502794 7.535410 9.037390 7.705776 8.703716 8.328294 9.590078 5.209181 7.338777 7.467407 4.356493 0.000000 5.431349 7.883726 6.979358 4.619192 2.793240 5.919295 7.718785 6.298364 7.552217 6.848989 5.441370 5.868714 4.731550 7.358874 8.488319 3.455609 6.735603 3.928030 2.183741 3.448416 1.097201 2.177626 5.747785 5.727390 8.227962 7.548896 4.962099 5.553575 4.809354 6.907313 8.391505 6.890399 8.923957 8.093058 9.387053 6.621839 8.035477 8.567200 5.022356 2.505355 0.000000 5.284366 0.996329 2.383642 8.475136 9.704079 3.678118 5.132785 6.879894 8.074862 5.540509 3.305464 4.687775 4.253400 9.306559 8.589873 5.651841 1.960813 6.302960 6.579742 7.643498 7.887488 8.345410 6.842875 7.271181 7.943080 5.894338 3.955783 4.120267 4.398312 9.206857 10.178058 9.661452 7.968672 8.897342 9.546124 3.653989 5.986301 4.827845 5.971014 6.457343 8.673815 0.000000 6.102858 8.419759 8.696914 0.993732 2.145104 5.950180 6.152294 4.514916 5.024842 5.730523 6.430538 5.794893 5.766371 4.233778 6.386701 4.409337 7.884671 3.243901 4.631064 1.958869 3.846217 2.445456 3.609062 4.509335 5.395283 6.613321 6.567968 5.904329 6.551683 3.317561 5.005939 4.194350 7.125166 6.413837 6.924638 6.026074 5.851129 7.176878 3.603938 5.707429 4.557074 9.372516 0.000000 6.417619 9.337354 8.908886 3.682758 0.986518 6.965615 8.025245 6.128664 6.972885 7.173897 6.950798 6.688102 6.259149 6.285835 7.989032 4.756523 8.411183 4.435860 4.009931 3.234805 2.613498 2.005622 5.508108 5.580158 7.674832 7.883823 6.641346 6.840307 6.653414 5.734947 7.152962 5.735325 8.693670 7.604007 8.674416 7.460964 8.052066 8.995841 5.366457 4.746858 2.483509 10.235418 3.104661 0.000000 0.2799648 0.2239342 0.1405489 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= 252 254 254 254 255 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 79134 LenC2= 13665 LenP2D= 42610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.39D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 256 257 257 257 257 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1068.54343256804 -1068.50256192270 0.040870645332 -1068.89083173545 -0.388269812748 -1068.87038069319 0.020451042259 -1069.05720407706 -0.186823383865 -1069.08565732477 -0.028453247711 -1069.08691195009 -0.001254625325 -1069.08730918498 -0.000397234884 -1069.08732855756 -0.000019372586 -1069.08755198043 -0.000223422864 -1069.08754983375 0.000002146680 -1069.08755283518 -0.000003001432 -1069.08755283634 -0.000000001166 -1069.08755289102 -0.000000054676 -1069.08755289948 -0.000000008463 -1069.08755289984 -0.000000000358 -1069.08755289989 -0.000000000046 -1069.08755289987 0.000000000017 -1069.08755290 18 1.064875360323e+03 -6.295934194074e+03 2.263872464872e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.33998328e-01 1.19998772e+00 -4.74700241e-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 41 42 43 44 8 8 8 8 8 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 1 -0.008066543 0.004903278 0.069607423 0.001710318 0.007982134 -0.031367786 0.002085221 -0.053140147 0.048713284 0.006356518 0.028475004 -0.006931838 -0.002431040 0.023643598 0.008076628 -0.007270318 0.008628298 0.003070463 0.004900710 -0.004002477 -0.001311072 0.002471063 -0.001809494 0.006142128 -0.002660588 0.003282255 0.000397159 -0.001455047 -0.004520289 -0.000482009 0.009204944 -0.013112055 0.012052001 0.007552095 -0.017538651 -0.063036712 -0.010864633 -0.002334603 -0.008377388 0.001592057 0.003072268 -0.001993889 0.001869226 -0.000581102 -0.002397976 -0.002594445 -0.007423062 -0.006610466 -0.003070863 0.041594581 -0.019807521 -0.002487836 -0.003334348 0.001261900 -0.003148970 -0.003333824 0.006020629 -0.005228727 -0.010818051 0.007022113 -0.001058700 -0.002508176 0.001545502 0.005647477 -0.008189069 -0.010602150 -0.002085162 0.000365875 -0.003211395 0.001613262 0.000464705 -0.003357545 0.000584425 -0.000645110 0.002880882 -0.009920344 0.005972378 0.002277746 0.002254207 0.000697058 -0.019692706 0.003840650 -0.000052003 0.003504764 0.003111515 0.000430671 0.002340038 -0.006009181 0.004288530 0.000051794 0.006031352 0.003452982 -0.002550796 0.000721523 -0.004015045 0.005961869 0.000236108 -0.005323315 -0.004508378 0.000011631 -0.001774159 0.006813224 0.005298022 0.003499096 -0.003110636 0.004884010 0.003581453 0.001018253 -0.008694327 0.002560953 0.003077437 0.007452865 0.001440910 -0.010084782 0.000762168 0.000663989 -0.001030938 -0.001356070 -0.003987045 0.001524486 -0.003308526 0.002077137 0.005755260 -0.000654748 0.000909387 0.004489352 0.001343250 -0.005788725 -0.001708772 0.000831454 0.002244210 -0.001429585 0.069607423 0.012915536 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1069.10901972484 -1069.10904396492 -0.000024240072 -1069.10904387479 0.000000090121 -1069.10904406643 -0.000000191633 -1069.10904407813 -0.000000011699 -1069.10904408377 -0.000000005643 -1069.10904408443 -0.000000000659 -1069.10904408444 -0.000000000006 -1069.10904408443 0.000000000000 -1069.10904408 9 1.064016744635e+03 -6.271146182949e+03 2.252059345906e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 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= 34980 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.817917 -18.809002 -18.789054 -18.771168 -18.717872 -14.009363 -13.991516 -10.041199 -9.981677 -9.970804 -9.965721 -9.957609 -9.935952 -9.914548 -9.914513 -9.911797 -9.904075 -9.903971 -9.903540 -9.889173 -9.880057 -9.878122 -1.023016 -0.988750 -0.960526 -0.941888 -0.931037 -0.843231 -0.813506 -0.780418 -0.725238 -0.721584 -0.682545 -0.676666 -0.653508 -0.618219 -0.610757 -0.581340 -0.573081 -0.556860 -0.543671 -0.515940 -0.504566 -0.496467 -0.487692 -0.468616 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13251 0.85920 0.97114 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0.21163 0.51204 0.23190 0.51522 0.24884 0.51275 0.26759 0.47256 0.14586 0.47241 0.14453 0.47889 0.14723 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 O O O O O 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 H -0.275832 -0.408710 -0.232190 -0.450753 -0.489303 -0.366658 -0.672704 -0.440239 -0.005820 -0.208767 -0.125749 0.194190 -0.630407 -0.716734 -0.715825 0.582756 0.154634 -0.505706 -0.411407 0.180136 -0.330474 0.134592 0.238804 0.238149 0.175281 0.239286 0.302548 0.219879 0.250283 0.229053 0.210357 0.208253 0.215602 0.215437 0.211653 0.356709 0.291267 0.288244 0.256053 0.235942 0.219655 0.381577 0.383054 0.373884 0.00000 3.65936373e-01 8.79488575e-01 -6.02349379e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9301 2.2354 -1.5310 2.8647 -123.1128 -130.5069 -118.5317 -6.6517 -17.8012 19.8141 0.9377 -6.4564 5.5188 -6.6517 -17.8012 19.8141 -82.0070 51.9569 25.1024 -6.0187 32.0383 9.0459 -68.3016 18.1509 -9.0229 -8.3360 -4466.4346 -4365.0042 -954.9921 -409.9273 105.3173 -657.0143 -183.5362 113.2066 -313.9172 -1557.6638 -814.5159 -734.6160 -109.3038 -36.4028 -186.7804 0 -1069.1090441 5.184E-9 7.354E-6 0.6971237,-4.8001881,4.1030644,-4.9453507,-13.23473,14.7312985 C01 [X(C15H22N2O5)] 0.3659364 0.8794886 -0.6023494 @ -0.000003145 -0.000000714 -0.000001237 0.000005838 0.000004595 -0.000010623 -0.000008079 0.000005085 -0.000002976 0.000004498 0.000007579 -0.000005718 -0.000004669 0.000006778 0.000001013 0.000019915 0.000029532 -0.000013823 0.000004049 0.000000133 0.000008834 -0.000005235 0.000005698 0.000016029 0.000002957 -0.000006954 0.000001716 -0.000003728 -0.000008252 -0.000019302 -0.000022032 0.000009348 -0.000010982 0.000008123 -0.000002936 0.000007418 0.000025624 -0.000024859 -0.000006882 0.000000262 0.000004969 0.000003921 0.000006854 -0.000000961 -0.000000237 -0.000003932 0.000012080 0.000001613 0.000000839 -0.000010373 0.000002438 0.000005506 0.000001561 0.000000666 -0.000004956 -0.000005243 -0.000007518 -0.000002457 -0.000008483 -0.000003592 -0.000001294 0.000006510 -0.000000039 0.000003079 -0.000006597 0.000002462 0.000001079 -0.000001134 0.000000935 0.000001927 -0.000004024 -0.000001961 -0.000000402 -0.000000800 0.000001941 -0.000003931 -0.000004288 0.000008573 -0.000004450 -0.000003860 -0.000007424 -0.000005715 0.000005760 -0.000003205 -0.000003891 0.000006085 0.000001689 0.000002920 -0.000002180 0.000004485 0.000004584 -0.000003223 0.000004924 0.000000455 -0.000001909 0.000003684 0.000001178 -0.000001192 0.000005062 -0.000003048 -0.000003080 0.000004757 -0.000000462 -0.000004620 0.000005358 -0.000020001 -0.000013854 0.000010322 0.000002356 0.000000993 -0.000001796 -0.000000956 0.000000709 -0.000000238 0.000001666 0.000002012 -0.000000141 -0.000001749 0.000000931 -0.000003802 -0.000002614 0.000001067 -0.000002003 -0.000004099 0.000004690 -0.000002005 0.000004681 0.000002705 0.000005367 0.000002454 0.000000718 0.000002294 288.1708999999998 AuxInfo=1/0/N:14,15,19,21,8,13,18,9,16,10,11,22,20,12,17,7,6,5,4,1,2,3/E:(1,2)/CRV:3.3,4.3,7.3,9.3,12.3,13.3,14.3,15.3,20.1,22.1/rA:44O1OO1OONNCCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s7s8;s6;s1s6s10;s11;s9;s9;s13;s2s3s11;s16;s16;s4s18;s19;s5s20s21;s8;s8;s9;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;s6;s7;s7;s18;s19;s21;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000216199 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C15H22N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.1708999999998 0 1 AuxInfo=1/0/N:14,15,19,21,8,13,18,9,16,10,11,22,20,12,17,7,6,5,4,1,2,3/E:(1,2)/CRV:3.3,4.3,7.3,9.3,12.3,13.3,14.3,15.3,20.1,22.1/rA:44O1OO1OONNCCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s7s8;s6;s1s6s10;s11;s9;s9;s13;s2s3s11;s16;s16;s4s18;s19;s5s20s21;s8;s8;s9;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;s6;s7;s7;s18;s19;s21;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22190.inp" -scrdir="/scratch/" chk=000216199-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 000216199 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 16 16 16 16 16 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 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 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 (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| 0.000237 0.000066 0.081797 0.026117 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.168001e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1885.9610649244 264 616 264 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 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 0 288.1708999999998 AuxInfo=1/0/N:14,15,19,21,8,13,18,9,16,10,11,22,20,12,17,7,6,5,4,1,2,3/E:(1,2)/CRV:3.3,4.3,7.3,9.3,12.3,13.3,14.3,15.3,20.1,22.1/rA:44O1OO1OONNCCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s7s8;s6;s1s6s10;s11;s9;s9;s13;s2s3s11;s16;s16;s4s18;s19;s5s20s21;s8;s8;s9;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;s6;s7;s7;s18;s19;s21;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.405684 0.000000 4.888178 2.319894 0.000000 5.567698 7.529932 7.906432 0.000000 6.035891 8.784192 8.544831 2.698505 0.000000 2.343966 2.684887 3.680041 5.126889 6.362885 0.000000 3.688414 4.263318 6.043361 5.345221 7.256328 2.647230 0.000000 3.084698 5.907737 7.045681 3.999537 5.430966 3.413443 2.507437 0.000000 4.496343 7.136522 8.486838 4.651953 6.247891 4.817897 3.157450 1.552198 0.000000 2.470320 4.609202 6.008322 5.059676 6.511736 2.447149 1.485407 1.552485 2.629737 0.000000 2.886130 2.450642 2.465461 5.643359 6.470552 1.449602 4.077261 4.657725 6.140608 3.830067 0.000000 1.270622 3.732858 4.689092 5.107708 6.137180 1.375811 2.501436 2.510601 3.941070 1.550055 2.479402 0.000000 4.003843 3.515187 3.031205 4.977838 5.757404 2.520857 4.869800 5.210549 6.669465 4.755186 1.575549 3.578900 0.000000 5.438634 8.337595 9.475984 4.134688 5.566790 5.849086 4.495354 2.527311 1.548291 3.956261 7.039586 5.028745 7.300242 0.000000 4.814010 7.707236 9.132069 6.093420 7.377046 5.586607 3.873660 2.574907 1.546928 3.169127 6.913325 4.492136 7.693955 2.548610 0.000000 3.917375 4.822879 4.424536 3.731393 4.241545 3.036618 5.049644 4.678576 6.109593 4.686134 2.563697 3.651190 1.517545 6.454426 7.236159 0.000000 3.988034 1.400797 1.250725 7.055659 7.951757 2.500818 4.793096 5.901029 7.302779 4.812497 1.530086 3.581585 2.514302 8.343873 7.960440 3.874360 0.000000 4.226708 5.401632 5.512671 2.432269 3.684002 3.263886 4.530100 3.960972 5.211095 4.295041 3.388791 3.713808 2.546967 5.389780 6.513355 1.418053 4.749976 0.000000 4.241099 5.802739 4.972347 4.220767 3.773114 4.058337 6.164633 5.377073 6.815403 5.535184 3.403937 4.383831 2.549338 7.001605 7.835775 1.416969 4.663769 2.443291 0.000000 4.778103 6.717900 6.783446 1.402281 2.377400 4.372930 5.275338 4.053749 5.103606 4.839678 4.603760 4.465453 3.839668 4.884412 6.434423 2.450810 6.044903 1.405361 2.818603 0.000000 4.809337 7.059447 6.363441 3.730784 2.510585 5.011447 6.749089 5.463266 6.749863 5.986333 4.630202 5.055272 3.852876 6.634137 7.787185 2.462468 5.991139 2.830833 1.414380 2.452207 0.000000 5.045261 7.446059 7.143410 2.444440 1.416504 5.132977 6.353354 4.850959 5.940125 5.668554 5.113830 5.081476 4.347005 5.601513 7.109917 2.830322 6.571182 2.443945 2.434710 1.418952 1.406252 0.000000 3.467973 5.853759 6.854092 2.978018 4.713334 3.286186 2.718835 1.108647 2.183937 2.175464 4.413397 2.769150 4.640381 2.689099 3.522126 3.966529 5.740904 3.030797 4.764870 3.094949 4.822385 4.078009 0.000000 2.700056 6.300643 7.156012 4.164948 5.017295 3.734741 3.431845 1.106609 2.180354 2.156824 4.777271 2.615700 5.355177 2.788093 2.804174 4.673173 6.103179 4.135312 5.086957 4.042375 5.029079 4.522171 1.777670 0.000000 5.097480 7.042108 8.600507 4.905455 6.870021 4.945723 2.826392 2.184923 1.112927 2.863480 6.335598 4.304772 6.825200 2.159428 2.165640 6.408143 7.376443 5.426743 7.294214 5.467623 7.340824 6.492754 2.543432 3.095333 0.000000 2.662827 5.041602 6.500481 6.022819 7.291939 3.220889 2.164275 2.175876 2.851730 1.109865 4.516174 2.136297 5.633686 4.287561 2.800264 5.623117 5.341949 5.336569 6.349894 5.813690 6.774668 6.521228 3.085067 2.499372 3.178744 0.000000 2.381869 3.188153 2.748642 5.899796 6.294415 2.059320 4.635607 4.769907 6.300704 4.038228 1.108675 2.508359 2.190592 7.148201 6.933753 2.769419 2.134865 3.758745 3.151966 4.758379 4.310670 4.984266 4.657152 4.634233 6.673696 4.567090 0.000000 4.709289 3.432246 3.364465 5.023497 6.229328 2.780686 4.725029 5.433373 6.773994 4.943493 2.190245 4.019440 1.106964 7.424146 7.893205 2.170972 2.772411 2.705708 3.413881 4.091600 4.601383 4.862835 4.770217 5.783470 6.751828 5.893786 3.093198 0.000000 4.687413 3.852206 2.654124 5.830322 6.275998 3.433455 5.900940 6.239358 7.725751 5.748039 2.175216 4.455892 1.104641 8.335515 8.703327 2.174930 2.631949 3.422350 2.707317 4.599814 4.104005 4.866904 5.697994 6.292319 7.915785 6.557051 2.516375 1.784250 0.000000 5.632922 8.230283 9.273034 3.196444 4.921669 5.722429 4.561372 2.750993 2.202925 4.198763 6.828276 5.119805 6.859475 1.105964 3.517471 5.931148 8.169476 4.729767 6.528582 4.135908 6.124395 4.970850 2.443248 3.124625 2.519439 4.775578 7.028706 6.902628 7.893056 0.000000 6.447478 9.227924 10.484483 4.980619 6.444453 6.826677 5.196224 3.503650 2.204279 4.808958 8.068077 6.011028 8.341132 1.105815 2.801453 7.519141 9.326679 6.404811 8.088683 5.870947 7.685942 6.598770 3.712699 3.811111 2.502035 5.020967 8.209190 8.403557 9.391242 1.793221 0.000000 5.291504 8.680928 9.617252 4.276374 5.145134 6.096761 5.116817 2.800273 2.195617 4.285518 7.173343 5.141068 7.446634 1.107122 2.808939 6.482508 8.546720 5.539457 6.810749 4.877669 6.297330 5.320695 3.052481 2.604650 3.089769 4.521326 7.114919 7.723069 8.418818 1.788222 1.788131 0.000000 4.630897 7.147236 8.722198 6.715670 8.079239 5.311987 3.475179 2.877335 2.215924 2.886321 6.666666 4.244400 7.622244 3.524857 1.105584 7.378937 7.543189 6.784717 8.058877 6.921664 8.192367 7.647912 3.897240 3.213781 2.518096 2.235626 6.720547 7.796617 8.610266 4.385812 3.804734 3.847163 0.000000 4.573412 8.005182 9.213711 6.231546 7.106573 5.788808 4.525291 2.815781 2.194671 3.502469 6.995400 4.549770 7.800347 2.839053 1.106899 7.246315 8.107734 6.639081 7.654230 6.451335 7.508482 6.914077 3.804901 2.591026 3.094136 3.044524 6.841034 8.146495 8.748212 3.848247 3.206816 2.648993 1.786562 0.000000 5.919598 8.680372 10.185984 6.703862 8.051131 6.613971 4.690785 3.535284 2.198217 4.190139 7.967028 5.570809 8.699771 2.765487 1.105921 8.207096 8.997889 7.385796 8.820010 7.216465 8.694918 7.915504 4.359908 3.804764 2.526433 3.825778 8.024351 8.839352 9.729813 3.791021 2.560872 3.110143 1.783737 1.788946 0.000000 3.204836 2.689099 4.141859 5.126036 6.758661 1.032893 2.050066 3.456105 4.667184 2.452392 2.198248 2.023887 2.947928 5.750091 5.534697 3.515696 2.915761 3.438082 4.728537 4.589352 5.638346 5.572174 3.242699 4.056303 4.561902 3.316578 3.026019 2.807224 3.924020 5.565140 6.645611 6.180002 5.223917 5.928952 6.478839 0.000000 4.473097 5.132282 6.896682 5.065346 7.217450 3.463219 1.024367 2.540565 2.768677 2.117072 4.867241 3.321782 5.434930 3.984409 3.687209 5.448069 5.653062 4.677502 6.593287 5.262438 7.037351 6.445611 2.605807 3.615160 2.140629 2.783087 5.462327 5.181483 6.509497 3.976525 4.563429 4.777750 3.460940 4.498724 4.334775 2.781689 0.000000 4.134507 4.077896 6.100373 6.363212 8.248424 3.097102 1.024871 3.372844 3.859948 2.124981 4.447875 3.015228 5.417887 5.298962 4.272344 5.811427 4.866494 5.427930 6.932054 6.256101 7.616046 7.309830 3.720908 4.221983 3.451038 2.374137 5.020188 5.236809 6.377468 5.466306 5.902459 5.927850 3.628274 4.961465 5.025054 2.478551 1.695337 0.000000 4.499185 5.075119 5.576158 2.642122 4.531610 3.080741 3.898191 3.804950 4.923400 4.008629 3.480365 3.693752 2.774333 5.233142 6.292584 2.193161 4.686751 1.094612 3.445125 2.154295 3.925176 3.427000 2.826965 4.265897 4.919414 5.109447 4.109962 2.529452 3.769911 4.541733 6.173897 5.597769 6.492410 6.598552 7.111986 2.917739 3.935708 4.776772 0.000000 4.508787 5.787737 4.554219 5.316341 4.674263 4.438804 6.797504 6.163929 7.654975 6.137915 3.482601 4.814208 2.756075 7.938851 8.565169 2.179171 4.503922 3.437707 1.095660 3.914232 2.173153 3.425092 5.661784 5.814010 8.154496 6.860562 3.042629 3.740697 2.502795 7.535411 9.037390 7.705776 8.703717 8.328295 9.590079 5.209181 7.338777 7.467407 4.356494 0.000000 5.431348 7.883726 6.979358 4.619192 2.793240 5.919295 7.718785 6.298364 7.552217 6.848990 5.441370 5.868715 4.731549 7.358875 8.488319 3.455609 6.735602 3.928031 2.183741 3.448416 1.097201 2.177626 5.747785 5.727391 8.227962 7.548896 4.962099 5.553575 4.809354 6.907314 8.391506 6.890399 8.923958 8.093058 9.387053 6.621839 8.035477 8.567200 5.022356 2.505354 0.000000 5.284366 0.996329 2.383641 8.475136 9.704079 3.678118 5.132785 6.879894 8.074861 5.540509 3.305464 4.687775 4.253400 9.306558 8.589873 5.651840 1.960813 6.302960 6.579741 7.643498 7.887488 8.345410 6.842875 7.271182 7.943080 5.894338 3.955782 4.120266 4.398311 9.206858 10.178058 9.661452 7.968673 8.897342 9.546124 3.653989 5.986301 4.827845 5.971013 6.457343 8.673814 0.000000 6.102857 8.419759 8.696914 0.993731 2.145105 5.950180 6.152293 4.514915 5.024841 5.730523 6.430538 5.794893 5.766371 4.233778 6.386700 4.409337 7.884670 3.243900 4.631064 1.958869 3.846217 2.445456 3.609061 4.509334 5.395282 6.613320 6.567967 5.904329 6.551683 3.317560 5.005939 4.194349 7.125165 6.413837 6.924638 6.026073 5.851129 7.176878 3.603938 5.707429 4.557074 9.372515 0.000000 6.417618 9.337354 8.908885 3.682758 0.986517 6.965614 8.025244 6.128663 6.972884 7.173897 6.950797 6.688101 6.259147 6.285834 7.989031 4.756522 8.411181 4.435859 4.009931 3.234804 2.613498 2.005622 5.508107 5.580157 7.674832 7.883821 6.641345 6.840307 6.653414 5.734947 7.152962 5.735325 8.693670 7.604006 8.674416 7.460964 8.052066 8.995840 5.366457 4.746858 2.483509 10.235417 3.104661 0.000000 C15H22N2O5 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 0 288.1708999999998 AuxInfo=1/0/N:14,15,19,21,8,13,18,9,16,10,11,22,20,12,17,7,6,5,4,1,2,3/E:(1,2)/CRV:3.3,4.3,7.3,9.3,12.3,13.3,14.3,15.3,20.1,22.1/rA:44O1OO1OONNCCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s7s8;s6;s1s6s10;s11;s9;s9;s13;s2s3s11;s16;s16;s4s18;s19;s5s20s21;s8;s8;s9;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;s6;s7;s7;s18;s19;s21;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2799648 0.2239342 0.1405489 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 79134 LenC2= 13665 LenP2D= 42610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.39D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 257 257 257 257 257 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1068.57735601603 -1068.44719856566 0.130157450368 -1068.86800615601 -0.420807590346 -1068.75094655091 0.117059605103 -1069.05689705850 -0.305950507591 -1069.10600973904 -0.049112680542 -1069.10811786571 -0.002108126675 -1069.10881519973 -0.000697334020 -1069.10893950168 -0.000124301948 -1069.10895028364 -0.000010781955 -1069.10907750102 -0.000127217382 -1069.10907769797 -0.000000196952 -1069.10907817622 -0.000000478248 -1069.10907831764 -0.000000141418 -1069.10907840784 -0.000000090204 -1069.10907841098 -0.000000003134 -1069.10907841128 -0.000000000307 -1069.10907841134 -0.000000000053 -1069.10907841134 -0.000000000008 -1069.10907841 19 1.064016628486e+03 -6.271146284827e+03 2.252059513006e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353704. IVT= 231334 IEndB= 231334 NGot= 939524096 MDV= 327475073 LenX= 327475073 LenY= 327404936 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= 34980 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621135291. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 3.62D+02 9.95D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.56D+02 2.48D+00. 132 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 5.17D-01 6.68D-02. 132 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 2.83D-04 1.08D-03. 84 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 3.60D-08 1.77D-05. 7 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 4.43D-12 1.85D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 1.43D-15 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 622 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.789 13.284 187.398 -3.990 23.555 151.934 402.854 22.090 297.158 -20.642 71.190 318.600 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4763.500S 2017-11-22T23:04:20.000+01:00 -18.81791 -18.80901 -18.78906 -18.77117 -18.71786 -14.00935 -13.99150 -10.04119 -9.98165 -9.97082 -9.96573 -9.95760 -9.93595 -9.91456 -9.91452 -9.91179 -9.90408 -9.90398 -9.90355 -9.88917 -9.88006 -9.87813 -1.02301 -0.98876 -0.96053 -0.94188 -0.93103 -0.84322 -0.81350 -0.78043 -0.72524 -0.72158 -0.68255 -0.67667 -0.65351 -0.61822 -0.61076 -0.58134 -0.57308 -0.55686 -0.54367 -0.51593 -0.50457 -0.49647 -0.48769 -0.46862 -0.46119 -0.43219 -0.42679 -0.42306 -0.41853 -0.41609 -0.40231 -0.39798 -0.39660 -0.39135 -0.37930 -0.37689 -0.36490 -0.35433 -0.35041 -0.33979 -0.33768 -0.33514 -0.33142 -0.32662 -0.32189 -0.31745 -0.31405 -0.31192 -0.30513 -0.29954 -0.28177 -0.28058 -0.27996 -0.27816 -0.27375 -0.24518 -0.21620 -0.21385 -0.20454 -0.18579 -0.18173 -0.05863 -0.03518 -0.02291 -0.00867 0.00926 0.03179 0.05217 0.06237 0.08697 0.08944 0.09448 0.09852 0.10779 0.11138 0.11555 0.11860 0.12127 0.12813 0.13175 0.13700 0.14093 0.14457 0.15044 0.15826 0.16184 0.16584 0.16930 0.17268 0.17732 0.17995 0.18400 0.19149 0.20063 0.20363 0.20814 0.21232 0.22301 0.22618 0.23188 0.23950 0.24253 0.24942 0.26188 0.27561 0.28003 0.28249 0.28519 0.29431 0.30081 0.30868 0.31633 0.32082 0.32270 0.32751 0.34050 0.34280 0.34933 0.35088 0.35727 0.36034 0.36784 0.37248 0.38006 0.38556 0.38916 0.39963 0.40407 0.40848 0.41688 0.42069 0.42805 0.43675 0.44395 0.45600 0.46008 0.47601 0.48091 0.48356 0.48703 0.50543 0.51250 0.51447 0.53011 0.53349 0.54046 0.55037 0.55573 0.56091 0.57481 0.58714 0.59449 0.60526 0.62130 0.62514 0.64876 0.66043 0.66484 0.67207 0.68268 0.70091 0.71751 0.71882 0.73125 0.75353 0.75774 0.77011 0.77823 0.79320 0.81038 0.82263 0.83414 0.83892 0.85494 0.86307 0.88161 0.89102 0.89989 0.91457 0.93146 0.93817 0.94878 0.95315 0.95953 0.97101 0.98548 0.99512 1.01702 1.02710 1.03690 1.05608 1.06225 1.07667 1.09306 1.09900 1.11233 1.11710 1.13048 1.14240 1.14943 1.15488 1.17065 1.18037 1.21824 1.22913 1.25538 1.27282 1.29602 1.33057 1.34618 1.38235 1.45193 1.46165 1.48606 1.56528 1.60293 1.70072 1.70629 1.74948 1.78196 22.28780 22.41532 22.45252 22.53421 22.55159 22.58161 22.60937 22.63623 22.63915 22.64333 22.66473 22.67263 22.69795 22.70373 22.78538 31.47279 31.54532 41.44571 41.50164 41.53290 41.53873 41.59124 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 O O O O O 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 H -0.275930 -0.408668 -0.232186 -0.450738 -0.489255 -0.366886 -0.672704 -0.440121 -0.006039 -0.208644 -0.125555 0.194517 -0.630465 -0.716638 -0.715904 0.582534 0.154524 -0.505611 -0.411246 0.180061 -0.330481 0.134558 0.238754 0.238131 0.175290 0.239284 0.302497 0.219877 0.250329 0.229043 0.210357 0.208252 0.215639 0.215491 0.211666 0.356688 0.291244 0.288229 0.255977 0.235936 0.219674 0.381570 0.383061 0.373886 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O N N C C C C C C C C C C C C C C C -0.275930 -0.027097 -0.232186 -0.067676 -0.115369 -0.010198 -0.093231 0.036764 0.169251 0.030640 0.176943 0.194517 -0.160259 -0.068987 -0.073108 0.582534 0.154524 -0.249634 -0.175310 0.180061 -0.110807 0.134558 0.00000 8.34708213e-01 -1.18280452e-01 -7.48560103e-01 2.35788904e+02 1.32840021e+01 1.87398413e+02 -3.98964838e+00 2.35547558e+01 1.51934171e+02 -8.3531 -4.0330 -0.0005 -0.0005 0.0007 7.9096 16.3894 18.9159 24.6997 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6171 18.7784 24.5977 34.3919 40.4214 44.7305 51.8278 70.3338 88.4402 124.5383 133.2157 142.8206 173.0289 200.2196 214.0414 229.0646 231.2584 247.4197 263.9649 267.9006 278.3960 288.9051 308.9991 327.1139 357.6387 386.0568 402.3865 416.1679 435.3078 440.9745 449.5924 483.2622 485.1339 511.5148 545.7214 554.9175 568.0848 612.7854 627.3236 639.4641 682.5449 684.4727 714.5165 728.6479 740.4352 763.7248 788.1416 813.2078 826.2466 847.8651 863.2467 869.5852 892.9262 913.5551 913.7901 933.5117 937.7080 941.4611 961.1715 975.7982 1016.1956 1060.0540 1073.0306 1081.1731 1104.9535 1124.0894 1139.9918 1145.8098 1153.9798 1175.7932 1180.5581 1182.5832 1200.3076 1219.2556 1241.8223 1262.3643 1266.5546 1273.0316 1273.7608 1297.0260 1298.5044 1309.8555 1318.9556 1326.7520 1331.9566 1343.3327 1350.6671 1378.0227 1394.3060 1408.5334 1459.1014 1465.1976 1468.4098 1469.9280 1472.6168 1481.0130 1483.2215 1488.7136 1504.7567 1611.5007 1619.0140 1632.8246 1638.8353 1651.4995 2936.5227 2967.2108 2970.6184 2975.5575 2987.1178 2993.3631 3004.2094 3050.5310 3061.5191 3065.5895 3067.0971 3069.4608 3071.6697 3120.2796 3146.3741 3154.4935 3377.3759 3461.2369 3507.3952 3524.3447 3582.1340 3624.7265 4.0100 6.0413 6.6375 6.2742 5.6102 2.7648 5.3549 6.1729 2.8538 4.5313 4.9436 3.8828 5.2703 1.3362 1.5660 1.9938 1.4786 1.7842 1.3612 3.7999 4.5979 4.1330 3.5811 2.4527 5.3473 2.4297 2.6778 3.8008 3.3278 2.3999 3.1167 1.2671 3.6079 4.8580 3.6713 3.6035 5.3149 1.6909 4.2049 3.3185 2.4878 2.4853 3.5640 2.4898 4.8071 5.0662 1.4651 1.2723 2.4021 1.7828 1.8254 2.5154 2.2694 1.2873 1.3020 2.4395 2.1249 3.2036 1.8070 1.8821 2.6876 1.4647 2.2899 2.3284 2.4265 2.0925 2.1966 1.2796 1.7835 1.7489 1.8268 1.3916 1.5502 1.6439 1.8926 1.3140 1.4345 2.1584 1.3944 1.3458 1.3754 1.9131 1.4421 1.4368 1.6188 1.3372 1.5127 1.2075 1.2132 5.3923 1.0794 1.6685 1.8444 1.1782 1.0699 1.0540 1.6323 1.0512 3.2557 7.0786 8.3927 6.7553 1.1070 9.0971 1.0823 1.0351 1.0407 1.0743 1.0640 1.0689 1.0746 1.1012 1.0999 1.0995 1.1014 1.0991 1.0995 1.0880 1.0956 1.0929 1.0771 1.0458 1.0638 1.0648 1.0978 1.0666 0.0005 0.0013 0.0024 0.0044 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