Gaussian 09 GINC-KIMIK2025 CBGUSER 000131815 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 264.1494999999998 0 1 AuxInfo=1/0/N:20,18,11,12,16,17,10,9,15,19,14,13,8,7,6,4,5,3,2,1/CRV:10.3,11.3,12.3,17.1,18.1,19.1/rA:40OO1O1OO1NNCCCCCC3C3CCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8s9;s9;s6s11;s1s2s8;s3s6;s7s14;s1;s15;s16;s4s5s17;s18;s9;s10;s10;s11;s11;s12;s12;s15;s16;s16;s17;s17;s7;s7;s18;s18;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15544.inp" -scrdir="/scratch/" chk=000131815.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000131815 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 16 16 14 14 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 14 15 15 16 16 16 17 17 17 18 18 18 20 20 20 13 16 13 14 19 40 19 8 12 14 15 33 34 9 10 13 10 11 21 22 23 12 24 25 26 27 15 17 28 18 29 30 19 31 32 20 35 36 37 38 39 1.3611 1.4312 1.2227 1.2319 1.356 0.9809 1.2242 1.438 1.4717 1.3821 1.4542 1.0192 1.0179 1.5011 1.5037 1.4762 1.5035 1.5013 1.0798 1.0839 1.0838 1.5383 1.0957 1.0946 1.0937 1.0939 1.5074 1.5213 1.0921 1.521 1.0963 1.0963 1.5087 1.0976 1.0958 1.5181 1.0966 1.0966 1.0947 1.0945 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 19 8 8 12 15 15 33 6 6 6 9 10 8 8 10 10 11 8 8 9 9 22 9 9 9 12 12 24 6 6 6 11 11 26 1 1 2 3 3 6 7 7 7 14 14 17 1 1 1 18 18 29 15 15 15 19 19 31 16 16 16 20 20 35 4 4 5 18 18 18 37 37 38 1 4 6 6 6 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 16 40 12 14 14 33 34 34 9 10 13 13 13 11 21 11 21 21 22 23 22 23 23 12 24 25 24 25 25 11 26 27 26 27 27 2 8 8 6 15 15 14 17 28 17 28 28 18 29 30 29 30 30 19 31 32 31 32 32 20 35 36 35 36 36 5 17 17 37 38 39 38 39 39 115.3966 111.9202 110.1135 122.7271 127.0752 110.4622 110.9059 106.6987 108.9091 121.951 116.5986 116.4109 118.3909 107.3678 121.1772 122.5129 118.8391 114.6306 118.8391 118.4785 117.4221 118.3469 113.7124 106.288 109.8429 111.6692 109.8577 111.3482 107.8382 106.7866 109.0984 110.1816 110.9208 110.8032 109.0204 126.9586 111.1869 121.8532 124.0707 120.5471 115.382 105.9154 112.0543 109.2885 109.6734 111.7841 108.1609 108.8589 109.1797 109.2689 110.1241 110.1395 109.2494 111.0012 110.7873 110.842 108.3625 107.9658 107.7598 111.8392 109.5874 109.5717 109.8934 109.849 105.9271 123.3932 112.6687 123.924 110.9985 110.2801 110.9976 108.0694 108.3129 108.0756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 13 13 13 40 40 12 12 12 14 14 14 8 8 8 14 14 14 8 8 12 12 33 33 33 34 34 34 6 6 13 13 6 6 13 13 6 6 9 9 10 10 11 11 21 21 8 8 8 10 10 10 21 21 21 9 9 9 24 24 24 25 25 25 3 3 3 6 6 6 7 7 7 14 14 14 28 28 28 1 1 1 29 29 29 30 30 30 15 15 31 31 32 32 16 16 16 35 35 35 36 36 36 1 1 1 1 1 4 4 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 13 13 16 16 16 19 19 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 9 9 9 9 10 10 10 10 13 13 13 13 13 13 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 2 8 18 29 30 5 17 9 10 13 9 10 13 11 26 27 11 26 27 3 15 3 15 14 17 28 14 17 28 11 21 11 21 22 23 22 23 1 2 1 2 1 2 22 23 22 23 12 24 25 12 24 25 12 24 25 6 26 27 6 26 27 6 26 27 7 17 28 7 17 28 19 31 32 19 31 32 19 31 32 20 35 36 20 35 36 20 35 36 4 5 4 5 4 5 37 38 39 37 38 39 37 38 39 0.0024 -179.5754 179.9973 59.7488 -59.6819 -0.5337 -179.2194 3.4366 -62.4624 137.6522 -179.6843 114.4166 -45.4688 -6.7477 113.1959 -127.153 176.5432 -63.5132 56.1379 3.6775 -176.4665 -179.9964 -0.1403 61.7983 -57.7553 -177.628 -56.2901 -175.8436 64.2836 1.3893 135.7871 -132.9223 1.4755 -158.5651 -13.3813 0.9755 146.1593 100.2271 -79.3756 -128.9785 51.4187 -60.4013 119.9959 158.5226 15.8961 2.2925 -140.334 -5.3721 113.4225 -126.986 59.7436 178.5382 -61.8704 -143.1124 -24.3178 95.2736 7.3784 -111.3851 127.3847 -111.4065 129.83 8.5998 129.197 10.4336 -110.7967 -92.5786 28.5262 148.4832 87.5599 -151.3353 -31.3784 175.9079 55.4658 -64.1135 58.5818 -61.8602 178.5605 -63.5627 175.9953 56.4159 -179.3878 58.4916 -57.3344 -59.7244 178.1549 62.3289 60.8304 -61.2903 -177.1163 -152.5399 28.7826 -30.6714 150.651 85.7837 -92.8939 60.2832 -179.9797 -60.2354 -177.7717 -58.0346 61.7097 -61.6111 58.126 177.8704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 65460 LenC2= 11489 LenP2D= 36356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.27D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00148 0.00203 0.00487 0.00526 0.00655 0.00815 0.01064 0.01202 0.01247 0.01596 0.02034 0.02192 0.02281 0.02524 0.02617 0.02983 0.03145 0.03532 0.03759 0.03775 0.03788 0.03884 0.04176 0.04504 0.04768 0.04973 0.05279 0.05374 0.05423 0.05512 0.05573 0.05604 0.05640 0.05876 0.06003 0.06182 0.06699 0.07440 0.07803 0.08174 0.08656 0.09237 0.09617 0.10392 0.10889 0.11284 0.12065 0.12251 0.13547 0.13611 0.15542 0.15859 0.15981 0.16005 0.16013 0.16055 0.16264 0.17267 0.18451 0.19484 0.20026 0.21898 0.22215 0.22900 0.23573 0.24045 0.24234 0.24773 0.24966 0.25126 0.25416 0.25619 0.26496 0.27854 0.29369 0.30223 0.30320 0.30664 0.31184 0.31609 0.31786 0.33913 0.34039 0.34066 0.34093 0.34120 0.34128 0.34158 0.34189 0.34279 0.34290 0.34299 0.34328 0.34412 0.34600 0.34651 0.35473 0.35563 0.35626 0.36035 0.36856 0.39229 0.40264 0.44182 0.44628 0.45577 0.49712 0.50693 0.51604 0.53033 0.85404 0.93242 0.93964 RFO step: Lambda=-2.91516851D-08. 1 2 3 0.00225455 0.00000278 0.00000000 0.00000207 0.00000084 0.00000084 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.64127 2.82037 2.36446 2.40922 2.63742 1.88198 2.37100 2.75143 2.83194 2.60966 2.79547 1.94805 1.94208 2.91965 2.91240 2.83243 2.89424 2.89611 2.06562 2.06333 2.06836 2.94801 2.08582 2.08767 2.09162 2.08354 2.93697 2.92934 2.08377 2.88950 2.08914 2.09100 2.85860 2.08675 2.09258 2.92011 2.09090 2.08989 2.08982 2.08677 2.09028 2.01713 1.90820 1.96560 2.09327 2.20244 1.92206 1.96518 1.92023 1.86343 2.01115 2.03040 2.10575 2.17055 1.87815 2.06628 2.11385 2.04272 2.06082 2.04081 2.02324 2.04760 2.08256 2.01825 1.86098 1.90110 1.95891 1.92097 1.94324 1.87860 1.84128 1.91268 1.92014 1.93715 1.95460 1.89743 2.15571 1.93285 2.19270 2.12850 2.07504 2.07912 1.94092 1.88694 1.89743 1.89212 1.95108 1.89373 1.86976 1.88944 1.89701 1.95959 1.95886 1.88722 1.98838 1.92956 1.87311 1.91110 1.88779 1.86933 1.94156 1.90722 1.90197 1.92167 1.92249 1.86730 2.12321 1.94405 2.21513 1.94227 1.93303 1.94404 1.88038 1.88103 1.88040 0.03042 3.10875 3.08771 0.97081 -1.07518 -0.02959 -3.13132 -0.01437 -1.12522 2.39427 2.91758 1.80674 -0.95696 -0.08703 1.99957 -2.19833 -3.00327 -0.91667 1.16861 -0.03813 3.06835 2.86313 -0.31357 0.79762 -1.27765 2.95297 -1.35250 2.85541 0.80284 0.11275 2.50602 -2.25762 0.13565 -2.74074 -0.26481 -0.01131 2.46462 2.81606 -0.39044 -1.16555 1.91114 0.09072 -3.11578 2.78379 0.19950 0.03128 -2.55302 -0.16402 1.90843 -2.29622 0.97456 3.04701 -1.15764 -2.56001 -0.48756 1.59098 0.15260 -1.91774 2.24127 -1.90683 2.30602 0.18184 2.29465 0.22432 -1.89986 -0.77721 1.29495 -2.90160 2.39840 -1.81261 0.27401 -2.86232 1.26007 -0.77301 1.31487 -0.84592 -2.87900 -0.80737 -2.96817 1.28194 -3.13614 1.02162 -1.01321 -1.06411 3.09365 1.05882 1.06616 -1.05927 -3.09410 -2.82477 0.35927 -0.65403 2.53000 1.37741 -1.72174 1.04861 3.13986 -1.05087 -3.11758 -1.02632 1.06613 -1.06232 1.02893 3.12138 0.00005 0.00004 -0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00001 -0.00002 -0.00005 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 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 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00001 0.00000 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0.00039 0.00046 0.00039 0.00041 -0.00061 -0.00061 -0.00059 -0.00058 -0.00058 -0.00056 -0.00056 -0.00055 -0.00054 0.00042 0.00038 0.00035 0.00060 0.00056 0.00053 0.00019 0.00017 0.00024 0.00022 0.00020 0.00027 0.00029 0.00026 0.00034 0.00000 -0.00001 -0.00001 0.00005 0.00003 0.00004 0.00005 0.00003 0.00004 -0.00032 -0.00027 -0.00032 -0.00026 -0.00040 -0.00035 0.00003 0.00002 0.00003 0.00005 0.00004 0.00004 0.00005 0.00005 0.00005 0.00018 0.00015 -0.00003 -0.00004 0.00007 -0.00001 -0.00006 -0.00019 0.00001 -0.00002 -0.00023 -0.00007 -0.00006 -0.00003 0.00008 -0.00004 -0.00007 0.00015 -0.00001 -0.00001 -0.00001 0.00014 -0.00003 0.00002 -0.00007 0.00002 0.00010 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00004 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00000 0.00016 -0.00004 0.00019 0.00026 0.00020 0.00015 0.00007 0.00025 0.00004 -0.00014 -0.00024 0.00011 0.00007 -0.00025 0.00016 -0.00002 -0.00006 -0.00016 0.00006 -0.00019 0.00021 0.00013 0.00018 -0.00030 0.00004 0.00001 -0.00005 0.00013 0.00004 -0.00013 -0.00003 0.00004 -0.00004 -0.00002 -0.00004 0.00008 0.00000 -0.00006 0.00006 0.00007 0.00009 0.00007 -0.00024 -0.00002 0.00004 -0.00003 -0.00001 -0.00006 0.00002 0.00002 0.00004 0.00010 -0.00012 0.00021 -0.00008 -0.00001 -0.00010 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00011 0.00013 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00032 -0.00013 0.00030 0.00029 0.00028 -0.00017 -0.00012 -0.00194 -0.00195 -0.00203 -0.00044 -0.00045 -0.00054 0.00361 0.00367 0.00356 0.00204 0.00210 0.00199 -0.00093 -0.00091 0.00078 0.00080 0.00054 0.00074 0.00060 0.00001 0.00021 0.00008 -0.00059 -0.00044 -0.00059 -0.00043 0.00003 0.00010 0.00020 0.00027 0.00147 0.00166 0.00147 0.00166 0.00125 0.00145 -0.00019 -0.00042 0.00014 -0.00008 0.00273 0.00294 0.00281 0.00283 0.00304 0.00291 0.00253 0.00274 0.00261 -0.00378 -0.00389 -0.00384 -0.00409 -0.00420 -0.00415 -0.00406 -0.00417 -0.00412 -0.00040 -0.00040 -0.00052 -0.00042 -0.00042 -0.00053 0.00054 0.00068 0.00073 0.00055 0.00068 0.00074 0.00069 0.00083 0.00089 -0.00014 -0.00015 -0.00015 -0.00015 -0.00016 -0.00017 -0.00007 -0.00008 -0.00008 -0.00159 -0.00152 -0.00174 -0.00168 -0.00191 -0.00184 0.00005 0.00006 0.00006 0.00007 0.00008 0.00008 0.00006 0.00006 0.00006 2.64145 2.82052 2.36443 2.40918 2.63749 1.88198 2.37094 2.75124 2.83195 2.60964 2.79524 1.94799 1.94202 2.91962 2.91248 2.83239 2.89417 2.89626 2.06561 2.06332 2.06835 2.94815 2.08578 2.08769 2.09156 2.08356 2.93708 2.92934 2.08378 2.88948 2.08913 2.09098 2.85860 2.08680 2.09257 2.92013 2.09091 2.08988 2.08982 2.08677 2.09028 2.01702 1.90820 1.96575 2.09323 2.20264 1.92232 1.96538 1.92038 1.86350 2.01140 2.03044 2.10561 2.17031 1.87826 2.06634 2.11360 2.04287 2.06080 2.04074 2.02309 2.04766 2.08237 2.01846 1.86111 1.90128 1.95861 1.92101 1.94325 1.87855 1.84141 1.91271 1.92000 1.93712 1.95464 1.89739 2.15569 1.93281 2.19278 2.12849 2.07498 2.07919 1.94099 1.88703 1.89750 1.89188 1.95106 1.89377 1.86972 1.88943 1.89695 1.95961 1.95888 1.88726 1.98848 1.92944 1.87332 1.91102 1.88778 1.86923 1.94157 1.90723 1.90197 1.92167 1.92248 1.86729 2.12320 1.94394 2.21526 1.94227 1.93302 1.94403 1.88039 1.88103 1.88041 0.03010 3.10862 3.08801 0.97110 -1.07490 -0.02976 -3.13144 -0.01631 -1.12717 2.39224 2.91714 1.80628 -0.95749 -0.08342 2.00324 -2.19477 -3.00124 -0.91457 1.17060 -0.03906 3.06744 2.86391 -0.31277 0.79816 -1.27691 2.95357 -1.35249 2.85563 0.80292 0.11216 2.50559 -2.25821 0.13522 -2.74071 -0.26471 -0.01111 2.46488 2.81753 -0.38878 -1.16408 1.91280 0.09197 -3.11433 2.78360 0.19908 0.03142 -2.55310 -0.16129 1.91137 -2.29341 0.97739 3.05006 -1.15473 -2.55748 -0.48481 1.59359 0.14882 -1.92162 2.23743 -1.91092 2.30183 0.17769 2.29059 0.22015 -1.90398 -0.77761 1.29455 -2.90212 2.39799 -1.81303 0.27348 -2.86178 1.26074 -0.77227 1.31543 -0.84524 -2.87825 -0.80668 -2.96734 1.28283 -3.13628 1.02147 -1.01336 -1.06427 3.09348 1.05865 1.06609 -1.05935 -3.09418 -2.82636 0.35774 -0.65577 2.52833 1.37551 -1.72358 1.04866 3.13992 -1.05082 -3.11750 -1.02625 1.06620 -1.06226 1.02899 3.12144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000008 0.009122 0.002255 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.001952e-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 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 14 15 15 16 16 16 17 17 17 18 18 18 20 20 20 13 16 13 14 19 40 19 8 12 14 15 33 34 9 10 13 10 11 21 22 23 12 24 25 26 27 15 17 28 18 29 30 19 31 32 20 35 36 37 38 39 1.3977 1.4925 1.2512 1.2749 1.3957 0.9959 1.2547 1.456 1.4986 1.381 1.4793 1.0309 1.0277 1.545 1.5412 1.4989 1.5316 1.5326 1.0931 1.0919 1.0945 1.56 1.1038 1.1047 1.1068 1.1026 1.5542 1.5501 1.1027 1.5291 1.1055 1.1065 1.5127 1.1043 1.1073 1.5453 1.1065 1.1059 1.1059 1.1043 1.1061 -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 = -0.0001|-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 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 13 19 8 8 12 15 15 33 6 6 6 9 10 8 8 10 10 11 8 8 9 9 22 9 9 9 12 12 24 6 6 6 11 11 26 1 1 2 3 3 6 7 7 7 14 14 17 1 1 1 18 18 29 15 15 15 19 19 31 16 16 16 20 20 35 4 4 5 18 18 18 37 37 38 1 4 6 6 6 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 16 40 12 14 14 33 34 34 9 10 13 13 13 11 21 11 21 21 22 23 22 23 23 12 24 25 24 25 25 11 26 27 26 27 27 2 8 8 6 15 15 14 17 28 17 28 28 18 29 30 29 30 30 19 31 32 31 32 32 20 35 36 35 36 36 5 17 17 37 38 39 38 39 39 115.5728 109.3317 112.6203 119.9357 126.1906 110.1258 112.5965 110.021 106.7666 115.2303 116.3336 120.6503 124.3633 107.61 118.389 121.1146 117.039 118.0764 116.9296 115.9233 117.3186 119.3221 115.6375 106.6264 108.9252 112.2373 110.0637 111.3394 107.6361 105.4975 109.5882 110.0157 110.9906 111.9906 108.7146 123.5133 110.744 125.6327 121.9538 118.8912 119.1251 111.2065 108.1139 108.7149 108.4103 111.7889 108.5026 107.1291 108.2567 108.6906 112.2763 112.2344 108.1298 113.926 110.5558 107.3214 109.498 108.1627 107.1045 111.2433 109.2758 108.9748 110.1035 110.1506 106.9882 121.6511 111.3859 126.9179 111.2837 110.7542 111.3853 107.7379 107.7749 107.7391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 13 13 13 40 40 12 12 12 14 14 14 8 8 8 14 14 14 8 8 12 12 33 33 33 34 34 34 6 6 13 13 6 6 13 13 6 6 9 9 10 10 11 11 21 21 8 8 8 10 10 10 21 21 21 9 9 9 24 24 24 25 25 25 3 3 3 6 6 6 7 7 7 14 14 14 28 28 28 1 1 1 29 29 29 30 30 30 15 15 31 31 32 32 16 16 16 35 35 35 36 36 1 1 1 1 1 4 4 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 13 13 16 16 16 19 19 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 9 9 9 9 10 10 10 10 13 13 13 13 13 13 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 2 8 18 29 30 5 17 9 10 13 9 10 13 11 26 27 11 26 27 3 15 3 15 14 17 28 14 17 28 11 21 11 21 22 23 22 23 1 2 1 2 1 2 22 23 22 23 12 24 25 12 24 25 12 24 25 6 26 27 6 26 27 6 26 27 7 17 28 7 17 28 19 31 32 19 31 32 19 31 32 20 35 36 20 35 36 20 35 36 4 5 4 5 4 5 37 38 39 37 38 39 37 38 1.743 178.1183 176.9125 55.6231 -61.6031 -1.6954 -179.4114 -0.8236 -64.4705 137.1816 167.1653 103.5183 -54.8296 -4.9866 114.5669 -125.9553 -172.0748 -52.5213 66.9566 -2.185 175.8034 164.0455 -17.9662 45.7005 -73.2038 169.1926 -77.4926 163.6031 45.9995 6.4601 143.5846 -129.3523 7.7722 -157.0329 -15.1724 -0.6482 141.2123 161.3481 -22.3704 -66.7812 109.5003 5.1977 -178.5208 159.4994 11.4302 1.7922 -146.277 -9.3979 109.3449 -131.5638 55.8382 174.581 -66.3277 -146.6777 -27.9349 91.1563 8.7433 -109.8782 128.4154 -109.2532 132.1254 10.4189 131.4738 12.8524 -108.8541 -44.531 74.1954 -166.2497 137.4185 -103.8551 15.6998 -163.999 72.1965 -44.2902 75.3368 -48.4677 -164.9544 -46.259 -170.0635 73.4498 -179.6877 58.5344 -58.0527 -60.9692 177.2528 60.6657 61.0863 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.1494999999998 AuxInfo=1/0/N:20,18,11,12,16,17,10,9,15,19,14,13,8,7,6,4,5,3,2,1/CRV:10.3,11.3,12.3,17.1,18.1,19.1/rA:40OO1O1OO1NNCCCCCC3C3CCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8s9;s9;s6s11;s1s2s8;s3s6;s7s14;s1;s15;s16;s4s5s17;s18;s9;s10;s10;s11;s11;s12;s12;s15;s16;s16;s17;s17;s7;s7;s18;s18;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.312734 0.000000 2.805022 3.615395 0.000000 5.782717 5.618161 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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 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13233 0.85925 0.95072 0.89230 1.13209 1.12385 1.19326 0.28281 0.27924 0.35991 1.13248 0.85918 0.97540 0.84367 1.15600 1.17158 1.07131 0.39878 0.39449 0.19936 1.13242 0.85923 0.96691 0.85330 1.22287 1.13753 1.05284 0.32504 0.31040 0.37575 1.13229 0.85943 0.95323 0.86578 1.24217 1.08378 1.15094 0.47568 0.28023 0.34619 1.13247 0.85921 0.97310 0.84239 1.04623 1.20767 1.14763 0.37951 0.37728 0.27065 1.15915 0.83098 0.81975 0.71144 0.93367 0.99992 1.16802 0.09609 0.07394 0.39668 1.15937 0.83094 0.84453 0.79150 1.20203 0.95306 0.91507 0.53405 0.13272 0.15358 1.17408 0.81402 0.74091 0.38699 0.83655 0.87464 0.95780 -0.07942 -0.05731 0.07929 1.17415 0.81417 0.73284 0.53015 0.91496 0.86824 0.90284 0.10320 0.08257 0.12579 1.17417 0.81425 0.73530 0.60011 0.94656 0.88879 0.87785 0.25418 0.15062 0.14065 1.17422 0.81419 0.72641 0.62606 0.85341 0.90426 0.93943 0.07537 0.16218 0.21923 1.17428 0.81417 0.73605 0.62838 0.89624 0.81149 0.94699 0.12678 0.06565 0.20142 1.17448 0.81377 0.80402 0.21036 0.81482 0.82004 0.86337 0.14818 0.11017 0.07054 1.17443 0.81403 0.78848 0.23295 0.93675 0.84082 0.75526 0.04514 0.07910 0.17012 1.17424 0.81402 0.73194 0.58257 0.89556 0.90753 0.84110 0.10355 0.12578 0.05393 1.17433 0.81417 0.74976 0.58513 0.85920 0.84524 0.91770 0.08047 0.07573 0.10537 1.17418 0.81413 0.72774 0.64570 0.94420 0.89109 0.87996 0.20850 0.10831 0.14817 1.17422 0.81426 0.72630 0.59510 0.90330 0.89922 0.88684 0.13773 0.12789 0.13518 1.17460 0.81395 0.81056 0.20391 0.73168 0.80123 0.92396 0.16124 0.05684 0.12557 1.17420 0.81438 0.72603 0.66979 0.90520 0.90093 0.92176 0.18252 0.17354 0.21543 0.52028 0.19904 0.51491 0.21416 0.51688 0.24746 0.51683 0.23562 0.51675 0.25204 0.52452 0.25504 0.51864 0.22255 0.52213 0.20919 0.51615 0.26214 0.51866 0.27436 0.50657 0.23854 0.50903 0.22405 0.50568 0.22326 0.51101 0.22809 0.51728 0.27510 0.51538 0.25211 0.51461 0.27026 0.51481 0.25897 0.51506 0.27553 0.47831 0.14373 -0.5502 -2.3347 -1.4712 2.8139 -113.0936 -101.5238 -123.1176 -3.6368 2.0328 5.4896 -0.5153 11.0545 -10.5393 -3.6368 2.0328 5.4896 -42.8913 -8.9511 -14.2645 15.6923 7.6185 13.8011 6.7144 5.7498 33.1801 5.3709 -4279.5632 -2801.8322 -820.4777 106.3377 106.0156 80.4611 114.5810 19.8601 24.3270 -1146.1767 -924.3296 -524.1931 -10.0461 42.6963 37.7679 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1494999999998 AuxInfo=1/0/N:20,18,11,12,16,17,10,9,15,19,14,13,8,7,6,4,5,3,2,1/CRV:10.3,11.3,12.3,17.1,18.1,19.1/rA:40OO1O1OO1NNCCCCCC3C3CCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8s9;s9;s6s11;s1s2s8;s3s6;s7s14;s1;s15;s16;s4s5s17;s18;s9;s10;s10;s11;s11;s12;s12;s15;s16;s16;s17;s17;s7;s7;s18;s18;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334585 0.000000 3.845939 3.068901 0.000000 6.623552 4.341838 4.730159 0.000000 6.241790 4.322781 4.477860 2.315139 0.000000 3.689416 2.922437 2.322933 4.657859 3.375925 0.000000 6.591830 5.489852 2.876029 4.856122 4.331244 3.665084 0.000000 2.384150 2.448934 2.788450 5.552063 4.501024 1.455992 4.883446 0.000000 3.137251 3.577175 4.267057 6.485170 5.038280 2.409322 5.977247 1.545012 0.000000 2.866409 3.851637 3.685331 7.028065 5.783107 2.531430 5.569697 1.541178 1.531564 0.000000 4.531356 4.354972 4.709443 6.174041 4.303901 2.434910 5.693626 2.483642 1.532554 2.668379 0.000000 4.809664 4.099164 3.714260 5.106434 3.208253 1.498600 4.211137 2.458490 2.480028 3.070406 1.560018 0.000000 1.397701 1.251220 2.928423 5.309567 4.852015 2.510502 5.506477 1.498855 2.644760 2.688773 3.724703 3.703974 0.000000 4.213119 3.175594 1.274905 4.231955 3.450521 1.380972 2.503419 2.456374 3.712848 3.465178 3.778701 2.568440 3.046458 0.000000 5.731206 4.377582 2.440390 3.770963 2.955316 2.532156 1.479300 3.880027 4.918904 4.829302 4.556753 3.052279 4.491889 1.554178 0.000000 1.492475 2.749765 4.729829 6.991162 7.038679 4.936056 7.565132 3.764127 4.519795 4.356395 5.867395 6.112623 2.445804 5.274936 6.720122 0.000000 6.164339 4.323859 3.096612 2.403301 2.478427 3.441567 2.452988 4.654214 5.766973 5.884752 5.440757 4.023812 4.851402 2.517964 1.550139 6.881326 0.000000 2.431001 4.245537 5.851182 8.511621 8.487137 6.106819 8.713237 4.801895 5.336957 4.964021 6.812195 7.231325 3.726513 6.481836 7.986138 1.529059 8.279890 0.000000 6.169730 4.086558 3.953614 1.395661 1.254681 3.561633 3.809101 4.676194 5.548334 6.050226 5.081362 3.861525 4.785408 3.178105 2.567721 6.822922 1.512706 8.302855 0.000000 3.822352 5.207738 6.994472 9.243958 9.518437 7.436165 9.867516 6.202573 6.780551 6.489229 8.218351 8.600782 4.972461 7.707681 9.152169 2.537333 9.260059 1.545258 9.239359 0.000000 3.026065 3.742714 5.062883 6.978236 5.656362 3.346608 6.979964 2.277673 1.093078 2.250024 2.262831 3.433768 2.851763 4.620812 5.866101 4.230851 6.563192 4.927063 6.191686 6.308164 0.000000 2.519073 4.142777 4.218879 7.776667 6.716353 3.478415 6.384093 2.256464 2.252286 1.091868 3.609084 4.143280 2.893765 4.273086 5.726009 3.913420 6.713952 4.215923 6.905926 5.760963 2.529758 0.000000 3.838924 4.628566 3.728684 7.324680 5.945475 2.678106 5.134014 2.246798 2.277180 1.094528 2.890423 3.013318 3.551159 3.425975 4.603792 5.316282 5.869877 5.890195 6.214802 7.416388 3.159224 1.850494 0.000000 4.921801 4.494846 5.388868 6.031360 4.139301 3.101481 6.362735 3.136456 2.159698 3.567680 1.103767 2.198500 4.078466 4.424478 5.087505 6.103340 5.720118 7.113264 5.067398 8.424777 2.454593 4.399850 3.947621 0.000000 5.322513 5.403551 5.460176 7.134954 5.133968 3.270134 6.177947 3.325569 2.202423 3.034348 1.104748 2.215492 4.667722 4.528360 5.197207 6.715677 6.238891 7.516214 5.967692 8.971829 2.844701 3.921279 2.979196 1.782595 0.000000 5.536216 5.005954 3.979783 5.761626 3.829630 2.140814 3.906600 3.156330 3.161073 3.385488 2.212646 1.106839 4.520820 2.850440 3.058295 6.906387 4.307226 7.936857 4.419884 9.356231 4.192350 4.471975 2.951720 3.005513 2.369786 0.000000 5.452711 4.304678 4.172720 4.408753 2.282834 2.143018 4.314331 3.232427 3.298799 4.090563 2.222033 1.102560 4.213981 2.941967 3.002184 6.620003 3.639671 7.861131 3.165766 9.141906 4.094628 5.134313 4.108992 2.359004 2.902421 1.795507 0.000000 6.227706 4.922690 3.341890 4.068003 2.645402 2.659318 2.109742 4.112350 4.836479 4.948116 4.142247 2.582998 4.959916 2.214417 1.102685 7.324641 2.168810 8.584996 2.706285 9.817472 5.810632 5.952430 4.642300 4.618041 4.659310 2.428704 2.357397 0.000000 2.117416 2.660433 4.339924 6.586750 6.938831 5.023003 7.170451 4.075631 5.118934 4.837991 6.363401 6.345852 2.676016 5.070908 6.431095 1.105524 6.454712 2.200405 6.529595 2.825078 5.013037 4.501525 5.684186 6.643501 7.262890 7.102347 6.790213 7.167638 0.000000 2.123742 2.725960 5.294525 6.779370 6.872099 5.200725 8.023186 4.089213 4.662929 4.851929 5.900464 6.239919 2.726844 5.662320 7.023442 1.106511 7.029844 2.200641 6.735648 2.825819 4.211671 4.528396 5.877918 5.933098 6.807919 7.149218 6.606701 7.549880 1.791045 0.000000 5.839683 3.981410 2.775030 2.517597 3.277569 3.750405 2.811814 4.724158 6.022606 6.002464 5.965370 4.656204 4.623172 2.668397 2.196450 6.373880 1.104263 7.759593 2.150062 8.626461 6.748167 6.695430 6.083731 6.273522 6.832483 5.018674 4.417645 3.086504 5.802106 6.573069 0.000000 7.253396 5.417782 3.988711 2.805734 3.041514 4.416631 2.537899 5.697962 6.762256 6.853619 6.308238 4.823822 5.952149 3.452971 2.156682 7.957224 1.107344 9.346793 2.135133 10.301774 7.594680 7.710006 6.732602 6.579151 7.022014 4.941226 4.355078 2.559893 7.483748 8.112752 1.779016 0.000000 6.330574 5.328790 2.491020 5.075959 4.916176 3.932287 1.030864 4.943379 6.206134 5.630466 6.167401 4.775892 5.360131 2.611333 2.073748 7.186436 2.765317 8.278669 4.216862 9.359803 7.161172 6.309063 5.261939 6.870310 6.714124 4.575778 4.981468 2.966480 6.682405 7.730664 2.706095 2.948630 0.000000 6.855789 6.036224 3.321233 5.743559 4.903111 3.835912 1.027704 5.015545 5.952792 5.430384 5.608240 4.187647 5.856085 2.887929 2.100668 7.956751 3.362193 9.004117 4.588006 10.247148 7.010136 6.259775 4.811575 6.385855 5.917876 3.632996 4.444992 2.361821 7.654313 8.473802 3.798490 3.441566 1.686498 0.000000 2.648959 4.659280 6.379874 8.983509 8.719001 6.264052 9.178988 4.859719 5.066212 4.817402 6.563697 7.213118 3.987410 6.849437 8.376833 2.163163 8.768505 1.106459 8.690012 2.188019 4.486022 3.995512 5.788879 6.816635 7.176045 7.922712 7.879875 8.857018 3.102202 2.538237 8.363817 9.858339 8.841010 9.393593 0.000000 2.640089 4.616743 5.614546 8.835015 8.766480 6.114169 8.445056 4.844513 5.482809 4.800788 6.976513 7.300355 3.948668 6.368392 7.885895 2.158878 8.312996 1.105920 8.527458 2.188218 5.237897 3.963387 5.590994 7.435390 7.603096 7.877036 8.029012 8.531448 2.533300 3.099452 7.772075 9.346449 7.943385 8.663120 1.778301 0.000000 4.164741 5.234749 6.816308 9.023296 9.532400 7.577733 9.654080 6.472807 7.265654 6.890906 8.658124 8.853182 5.161946 7.653983 9.029886 2.807393 9.034130 2.202591 9.111224 1.105886 6.921404 6.234256 7.755935 8.901443 9.465813 9.587863 9.353118 9.790806 2.643991 3.193084 8.295459 10.027749 9.060333 10.099784 3.114018 2.552655 0.000000 4.621673 6.227392 7.845553 10.323776 10.531510 8.287513 10.718885 6.996453 7.472635 7.087840 8.956956 9.422710 5.875388 8.585311 10.062404 3.499098 10.253310 2.194672 10.276833 1.104271 6.961098 6.245622 7.979106 9.201201 9.629979 10.129101 10.029719 10.718947 3.836451 3.837721 9.625083 11.294003 10.190355 11.038293 2.530284 2.531678 1.785079 0.000000 4.170503 5.271017 7.461714 9.167170 9.486984 7.699345 10.304578 6.484192 6.955460 6.903334 8.327507 8.780734 5.191201 8.059916 9.462795 2.810069 9.455458 2.204053 9.262501 1.106126 6.369036 6.256060 7.901343 8.388713 9.125067 9.625540 9.224091 10.076325 3.194369 2.647245 8.853246 10.507211 9.859759 10.735530 2.555256 3.115108 1.786998 1.785287 0.000000 6.882187 4.586068 5.455736 0.995902 2.387363 5.054672 5.700092 5.855300 6.608394 7.344512 6.229406 5.333079 5.586010 4.871763 4.506320 7.204311 3.270911 8.732517 1.964671 9.426669 6.988483 8.091491 7.719436 5.910209 7.198963 6.082307 4.531894 4.640469 6.901353 6.845689 3.473629 3.671061 5.984323 6.531101 9.127167 9.163647 9.276838 10.515002 9.238226 0.000000 0.4798926 0.1926092 0.1727805 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= 235 235 235 235 235 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 12880 NPrTT= 65460 LenC2= 11280 LenP2D= 35530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.53D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 233 233 234 234 234 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -991.205749195442 -991.065821725827 0.139927469614 -991.549671451945 -0.483849726117 -991.553502448441 -0.003830996497 -991.664929714794 -0.111427266353 -991.721975943801 -0.057046229007 -991.723211190519 -0.001235246718 -991.723517775560 -0.000306585041 -991.723529448569 -0.000011673009 -991.723550255693 -0.000020807124 -991.723548425626 0.000001830067 -991.723550908651 -0.000002483025 -991.723550903335 0.000000005316 -991.723550929099 -0.000000025764 -991.723550930581 -0.000000001482 -991.723550930835 -0.000000000255 -991.723550930845 -0.000000000010 -991.723550931 17 9.887214156668e+02 -5.721496903990e+03 2.040422376214e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.16462489e-01 -9.18547987e-01 -5.78798044e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 8 7 7 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 -0.003047706 -0.012861482 -0.011984055 -0.010442320 0.013878881 0.046612938 -0.038942017 0.036354007 -0.013463622 -0.001363455 0.026313186 -0.012417071 -0.003085664 -0.024655386 0.039134024 -0.007584807 -0.002254853 -0.005071407 0.013287468 -0.000821170 -0.018999886 -0.011107342 0.007897987 0.005150216 -0.001281645 -0.009215138 0.017471444 0.002497583 -0.012714160 -0.024983798 0.008332384 -0.008931529 -0.001989857 0.010766573 0.001099839 -0.000976661 0.012735347 -0.000746744 -0.029210723 0.022207300 -0.030126452 0.027665177 0.007449499 0.001488855 0.011413871 -0.016783287 0.020464182 0.001432447 -0.001599314 0.009073625 -0.005669270 0.004876383 -0.004808854 -0.006279764 0.007492806 -0.004820779 -0.028830203 -0.002859702 0.002869937 0.000839153 -0.008379504 0.001786278 0.005530047 -0.005985875 0.002470839 -0.001039393 0.003550758 -0.001865260 -0.008043230 -0.000545125 -0.001043760 0.004345701 0.003743212 -0.006464785 -0.001914100 0.007569435 -0.004459843 -0.005211283 0.006194523 0.000766629 0.003070810 0.003371382 -0.003770192 0.003746618 0.002748304 0.003387666 0.005937354 -0.003842974 -0.001725287 0.007526112 -0.001227829 0.001995730 -0.002785649 0.006820532 -0.001184023 -0.002394316 -0.001458064 0.008987347 -0.007916592 0.003871836 -0.012246742 -0.001738904 -0.003085395 -0.005766924 -0.002860130 0.005761495 0.001828535 -0.002709275 0.002176047 0.005827858 0.004063881 -0.003809406 0.003618336 -0.003845582 -0.005884439 -0.001395455 0.005030339 -0.003137000 0.001769099 0.011364638 0.046612938 0.012149264 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -991.761984840029 -991.762028431873 -0.000043591844 -991.762111999208 -0.000083567335 -991.762108829894 0.000003169314 -991.762112819119 -0.000003989225 -991.762112917011 -0.000000097893 -991.762112955425 -0.000000038413 -991.762112960420 -0.000000004995 -991.762112961044 -0.000000000624 -991.762112961069 -0.000000000025 -991.762112961106 -0.000000000036 -991.762112961 11 9.871802345830e+02 -5.637079267884e+03 1.999399954624e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.809298 -18.798850 -18.767425 -18.750607 -18.726329 -14.036526 -13.976225 -10.039672 -10.024440 -9.988262 -9.964880 -9.948680 -9.943787 -9.940502 -9.932671 -9.918751 -9.913928 -9.912330 -9.900568 -9.890922 -1.016889 -1.000145 -0.943703 -0.935364 -0.921671 -0.878755 -0.809887 -0.785078 -0.720589 -0.706371 -0.703922 -0.640867 -0.624429 -0.599036 -0.585833 -0.558408 -0.536522 -0.528830 -0.520712 -0.482180 -0.472491 -0.460746 -0.451603 -0.435801 -0.430276 -0.421822 -0.414373 -0.407805 -0.402764 -0.396093 -0.391278 -0.384147 -0.379151 -0.374112 -0.371772 -0.359514 -0.346725 -0.342974 -0.340111 -0.330186 -0.327206 -0.322227 -0.319772 -0.311524 -0.306699 -0.296217 -0.294670 -0.279991 -0.274896 -0.265446 -0.249119 -0.235650 -0.219246 -0.204220 -0.199591 -0.182366 -0.050636 -0.041788 -0.028316 0.041194 0.048721 0.058493 0.071042 0.081604 0.084280 0.087827 0.093347 0.095423 0.102641 0.114611 0.119383 0.122404 0.127373 0.130165 0.138362 0.150942 0.152882 0.156717 0.158233 0.167289 0.173663 0.175909 0.180254 0.183816 0.187647 0.190476 0.199557 0.206811 0.213556 0.216316 0.223192 0.225343 0.227894 0.233813 0.249102 0.253682 0.255818 0.264363 0.268783 0.272784 0.279778 0.280654 0.283110 0.287153 0.297560 0.305655 0.309663 0.324492 0.331263 0.334629 0.347306 0.353739 0.366602 0.372197 0.377890 0.388174 0.396238 0.402496 0.410911 0.416782 0.423414 0.427268 0.433984 0.444501 0.449526 0.462613 0.472195 0.475528 0.484318 0.494658 0.498011 0.507490 0.509520 0.524843 0.533769 0.551558 0.568848 0.577148 0.584241 0.619690 0.627314 0.630862 0.648869 0.671475 0.694576 0.704720 0.724043 0.744806 0.770701 0.786088 0.808713 0.813487 0.826730 0.836996 0.839444 0.859215 0.867129 0.878664 0.899805 0.911532 0.918377 0.924616 0.932593 0.939195 0.946631 0.970288 0.976542 0.988004 1.000287 1.011306 1.012361 1.030875 1.044454 1.054556 1.066877 1.078907 1.095902 1.099278 1.106562 1.117090 1.132362 1.140006 1.174956 1.185350 1.197524 1.245260 1.267418 1.271931 1.308019 1.334349 1.354479 1.383551 1.414619 1.449709 1.559856 1.586645 1.712389 1.729437 1.776126 1.801866 22.363144 22.398984 22.479600 22.488016 22.517473 22.578866 22.590136 22.605083 22.614128 22.641728 22.647118 22.652936 22.668988 31.489439 31.553008 41.456299 41.525958 41.537632 41.578341 41.600102 29.115913 29.115522 29.117079 29.116778 29.117280 22.044962 22.049101 15.958241 15.955921 15.956526 15.956069 15.959028 15.958488 15.958180 15.956789 15.957507 15.956068 15.954723 15.957924 15.957835 2.511414 2.468818 2.333523 2.851143 2.812747 1.948892 1.806039 1.735995 1.472855 1.528898 1.579901 1.624442 1.661559 1.513299 1.729365 1.617607 1.446001 1.415990 1.563607 1.704494 1.216364 1.364290 1.357997 1.038345 1.533350 1.614214 1.412071 1.605922 1.825912 1.800624 1.302104 1.315829 1.566917 1.439028 1.520948 1.380314 1.454730 1.522715 1.765989 1.960632 1.445638 1.376109 1.604660 1.599416 1.517351 1.243286 1.629191 1.551364 2.380386 1.624033 2.266669 2.421771 2.392911 2.251974 1.968802 1.871740 2.272866 2.290376 2.060675 1.578899 1.938556 1.493561 1.363777 1.231506 1.281093 1.218176 1.523147 1.297547 1.266202 1.182661 1.322138 1.398215 1.387439 1.458572 1.800589 1.566755 1.607590 1.298174 1.826622 1.600480 0.926628 1.534222 1.506321 1.346002 1.650867 1.463770 1.747337 1.524287 1.500519 1.298570 1.595606 1.612345 1.571919 1.686773 1.803235 1.581279 1.719384 1.569016 2.006009 1.196362 1.517862 1.409917 1.642625 1.593197 1.583344 1.336575 1.697840 1.302349 1.499667 1.824230 1.961508 1.706483 2.103892 2.077195 2.230387 1.695162 2.114159 1.762676 2.041183 2.220947 2.021080 2.370470 2.560176 2.984564 2.331771 2.311073 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21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O N N 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 -0.205761 -0.202245 -0.236300 -0.389716 -0.236141 -0.189652 -0.516856 0.272451 -0.248922 -0.582455 -0.494749 -0.401455 0.170269 0.162922 -0.230212 -0.207108 -0.541982 -0.400038 0.196460 -0.683774 0.280681 0.270922 0.235660 0.247551 0.231217 0.220448 0.258809 0.268674 0.221710 0.206976 0.254898 0.266914 0.271061 0.260897 0.207622 0.232505 0.215129 0.226218 0.209409 0.377963 0.00000 -14.03653 -13.97623 -10.03967 -10.02444 -9.98826 -9.96488 -9.94868 -9.94379 -9.94050 -9.93267 -9.91875 -9.91393 -9.91233 -9.90057 -9.89092 -1.01689 -1.00015 -0.94370 -0.93536 -0.92167 -0.87876 -0.80989 -0.78508 -0.72059 -0.70637 -0.70392 -0.64087 -0.62443 -0.59904 -0.58583 -0.55841 -0.53652 -0.52883 -0.52071 -0.48218 -0.47249 -0.46075 -0.45160 -0.43580 -0.43028 -0.42182 -0.41437 -0.40780 -0.40276 -0.39609 -0.39128 -0.38415 -0.37915 -0.37411 -0.37177 -0.35951 -0.34672 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H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13240 0.85927 0.94947 0.90337 1.01860 1.15223 1.24622 0.19820 0.36998 0.45059 1.13253 0.85913 0.97663 0.85865 1.25408 1.09579 1.02581 0.41388 0.27081 0.34023 1.13251 0.85917 0.97034 0.86764 1.22788 1.09389 1.05542 0.37818 0.34752 0.33928 1.13238 0.85935 0.95644 0.88823 1.26051 1.14080 1.04167 0.50654 0.36887 0.24693 1.13252 0.85919 0.97286 0.85842 1.02838 1.11427 1.23948 0.38857 0.28714 0.38719 1.15921 0.83097 0.81867 0.73805 0.93166 1.03508 1.11071 0.08792 0.17726 0.30072 1.15937 0.83105 0.83821 0.79476 1.17420 0.98556 0.90004 0.50461 0.20305 0.16954 1.17421 0.81405 0.73634 0.45536 0.79893 0.86451 0.95268 -0.07341 -0.01765 0.08151 1.17430 0.81414 0.73577 0.56549 0.92448 0.83254 0.87084 0.14775 0.09151 0.08543 1.17424 0.81427 0.73705 0.60849 0.95789 0.86390 0.85490 0.22999 0.16212 0.11322 1.17428 0.81422 0.72610 0.63197 0.83002 0.91195 0.92553 0.06295 0.18950 0.18407 1.17433 0.81419 0.73265 0.66488 0.90736 0.80372 0.91751 0.13847 0.07892 0.19047 1.17460 0.81380 0.80138 0.24990 0.80516 0.88081 0.76020 0.08330 0.07306 0.15374 1.17454 0.81406 0.78706 0.28550 0.91344 0.79452 0.77599 0.03677 0.10105 0.14832 1.17434 0.81407 0.72687 0.62394 0.86284 0.91369 0.82030 0.11141 0.18093 0.01964 1.17444 0.81416 0.75042 0.60638 0.83392 0.78689 0.95432 0.03045 0.08882 0.17081 1.17424 0.81412 0.72947 0.64164 0.94788 0.90658 0.83868 0.22082 0.13468 0.08555 1.17427 0.81428 0.72551 0.60950 0.85198 0.89315 0.92189 0.06802 0.13770 0.18952 1.17472 0.81396 0.81416 0.23794 0.69734 0.79553 0.91602 0.17410 0.04910 0.11447 1.17425 0.81440 0.72419 0.68548 0.89848 0.88627 0.91904 0.19546 0.16608 0.21587 0.51444 0.21659 0.50866 0.21218 0.51149 0.25154 0.51346 0.25147 0.51189 0.25976 0.51699 0.26331 0.50799 0.19203 0.51759 0.22046 0.51162 0.25807 0.51323 0.27276 0.50321 0.21733 0.50031 0.21746 0.49460 0.21387 0.50301 0.23122 0.51267 0.27790 0.51204 0.26914 0.51003 0.27415 0.51066 0.26458 0.51027 0.27845 0.47305 0.15030 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O N N 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 -0.280327 -0.227541 -0.271837 -0.401714 -0.268020 -0.190237 -0.560394 0.213461 -0.242251 -0.516091 -0.450583 -0.422512 0.204042 0.168769 -0.248036 -0.210608 -0.493667 -0.385809 0.212663 -0.679530 0.268969 0.279160 0.236973 0.235071 0.228344 0.219697 0.299978 0.261942 0.230318 0.214014 0.279459 0.282224 0.291531 0.265779 0.209434 0.218829 0.215821 0.224760 0.211276 0.376643 0.00000 -6.99561606e-01 -1.35081899e+00 4.35085011e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7781 -3.4334 1.1059 4.0216 -109.2082 -111.5742 -115.3283 -5.5511 -0.5405 5.0066 2.8287 0.4627 -3.2914 -5.5511 -0.5405 5.0066 -111.5256 -37.5850 56.6667 -4.4080 11.1193 19.8066 1.7368 1.2795 16.4893 23.8630 -5948.2268 -1910.9278 -919.4963 36.5182 12.8861 68.7511 -34.3040 -66.7812 71.2021 -1279.6888 -1159.5899 -426.8486 57.3443 -17.2797 79.4360 0 -991.762113 4.547E-9 1.845E-5 2.1030679,0.3439953,-2.4470632,-4.1271264,-0.4018285,3.7222584 C01 [X(C13H20N2O5)] -0.6995616 -1.350819 0.435085 @ -0.000027723 -0.000042189 -0.000038042 -0.000007634 -0.000009894 -0.000020832 0.000014661 -0.000007203 0.000000713 0.000008604 -0.000000596 0.000002821 0.000003336 0.000026063 -0.000010314 -0.000003449 0.000014190 -0.000011018 -0.000041409 -0.000015597 0.000042836 0.000052400 0.000010942 -0.000037214 -0.000022937 0.000008685 -0.000004523 -0.000029369 -0.000000349 -0.000005271 0.000010529 -0.000004132 0.000003060 0.000008168 -0.000012791 0.000002673 0.000054493 0.000001255 0.000059737 -0.000061220 0.000005937 0.000032254 0.000066222 0.000012421 -0.000065242 -0.000022002 0.000038136 0.000011735 -0.000003809 -0.000014023 0.000007460 0.000005081 -0.000003655 0.000003098 -0.000007186 -0.000025840 0.000011430 -0.000003614 0.000001272 -0.000001441 0.000005153 -0.000002557 0.000007742 0.000002546 0.000000499 0.000004005 0.000011991 0.000002140 0.000009860 -0.000000422 0.000001849 -0.000003248 0.000002609 -0.000001559 -0.000002770 -0.000009664 -0.000003383 0.000001948 -0.000009035 0.000006741 0.000003723 -0.000003652 -0.000002546 0.000002404 -0.000001788 -0.000003090 -0.000001674 0.000002736 -0.000004336 -0.000004353 -0.000005629 0.000001151 -0.000004725 -0.000002907 0.000013709 0.000004727 0.000015273 -0.000000383 0.000001495 0.000003456 0.000012336 0.000001606 -0.000000293 -0.000001619 -0.000002058 0.000001457 0.000000341 0.000000311 -0.000000494 -0.000002309 -0.000000823 -0.000000376 -0.000001847 -0.000000424 -0.000000097 -0.000000735 -0.000000648 -0.000004005 0.000002970 -0.000001016 264.1494999999998 AuxInfo=1/0/N:20,18,11,12,16,17,10,9,15,19,14,13,8,7,6,4,5,3,2,1/CRV:10.3,11.3,12.3,17.1,18.1,19.1/rA:40OO1O1OO1NNCCCCCC3C3CCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8s9;s9;s6s11;s1s2s8;s3s6;s7s14;s1;s15;s16;s4s5s17;s18;s9;s10;s10;s11;s11;s12;s12;s15;s16;s16;s17;s17;s7;s7;s18;s18;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000131815 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C13H20N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1494999999998 0 1 AuxInfo=1/0/N:20,18,11,12,16,17,10,9,15,19,14,13,8,7,6,4,5,3,2,1/CRV:10.3,11.3,12.3,17.1,18.1,19.1/rA:40OO1O1OO1NNCCCCCC3C3CCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8s9;s9;s6s11;s1s2s8;s3s6;s7s14;s1;s15;s16;s4s5s17;s18;s9;s10;s10;s11;s11;s12;s12;s15;s16;s16;s17;s17;s7;s7;s18;s18;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27983.inp" -scrdir="/scratch/" chk=000131815-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 000131815 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 16 16 14 14 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000262 0.000050 0.105205 0.027255 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.611548e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1658.7369195525 240 560 240 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1494999999998 AuxInfo=1/0/N:20,18,11,12,16,17,10,9,15,19,14,13,8,7,6,4,5,3,2,1/CRV:10.3,11.3,12.3,17.1,18.1,19.1/rA:40OO1O1OO1NNCCCCCC3C3CCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8s9;s9;s6s11;s1s2s8;s3s6;s7s14;s1;s15;s16;s4s5s17;s18;s9;s10;s10;s11;s11;s12;s12;s15;s16;s16;s17;s17;s7;s7;s18;s18;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334585 0.000000 3.845940 3.068901 0.000000 6.623552 4.341838 4.730159 0.000000 6.241790 4.322781 4.477861 2.315138 0.000000 3.689417 2.922436 2.322933 4.657858 3.375925 0.000000 6.591831 5.489853 2.876029 4.856123 4.331245 3.665084 0.000000 2.384149 2.448933 2.788450 5.552063 4.501025 1.455993 4.883447 0.000000 3.137251 3.577175 4.267057 6.485169 5.038280 2.409322 5.977247 1.545012 0.000000 2.866409 3.851637 3.685331 7.028065 5.783108 2.531431 5.569698 1.541178 1.531564 0.000000 4.531356 4.354971 4.709443 6.174041 4.303902 2.434910 5.693627 2.483643 1.532553 2.668379 0.000000 4.809664 4.099163 3.714260 5.106433 3.208254 1.498600 4.211137 2.458490 2.480028 3.070406 1.560018 0.000000 1.397702 1.251219 2.928423 5.309566 4.852016 2.510502 5.506477 1.498855 2.644760 2.688773 3.724703 3.703973 0.000000 4.213120 3.175594 1.274905 4.231954 3.450521 1.380972 2.503419 2.456374 3.712848 3.465179 3.778701 2.568440 3.046459 0.000000 5.731206 4.377582 2.440390 3.770963 2.955317 2.532157 1.479300 3.880027 4.918904 4.829302 4.556754 3.052279 4.491889 1.554178 0.000000 1.492475 2.749765 4.729829 6.991161 7.038679 4.936056 7.565132 3.764126 4.519795 4.356394 5.867395 6.112622 2.445804 5.274935 6.720122 0.000000 6.164339 4.323859 3.096612 2.403302 2.478428 3.441568 2.452988 4.654215 5.766973 5.884752 5.440758 4.023813 4.851402 2.517964 1.550139 6.881326 0.000000 2.431000 4.245537 5.851182 8.511620 8.487137 6.106819 8.713237 4.801894 5.336957 4.964020 6.812195 7.231325 3.726512 6.481836 7.986137 1.529059 8.279890 0.000000 6.169730 4.086558 3.953615 1.395661 1.254681 3.561633 3.809102 4.676194 5.548334 6.050226 5.081362 3.861525 4.785407 3.178105 2.567721 6.822922 1.512707 8.302855 0.000000 3.822352 5.207738 6.994473 9.243958 9.518437 7.436166 9.867517 6.202572 6.780552 6.489229 8.218351 8.600782 4.972461 7.707682 9.152169 2.537333 9.260059 1.545258 9.239359 0.000000 3.026065 3.742714 5.062883 6.978235 5.656362 3.346608 6.979965 2.277673 1.093079 2.250024 2.262831 3.433767 2.851764 4.620812 5.866102 4.230851 6.563193 4.927063 6.191686 6.308165 0.000000 2.519073 4.142777 4.218879 7.776667 6.716353 3.478415 6.384093 2.256464 2.252286 1.091867 3.609083 4.143280 2.893766 4.273087 5.726009 3.913421 6.713952 4.215923 6.905926 5.760964 2.529758 0.000000 3.838925 4.628566 3.728683 7.324680 5.945475 2.678106 5.134014 2.246798 2.277180 1.094528 2.890423 3.013318 3.551159 3.425975 4.603792 5.316282 5.869877 5.890195 6.214802 7.416389 3.159225 1.850494 0.000000 4.921801 4.494846 5.388869 6.031360 4.139301 3.101481 6.362736 3.136457 2.159698 3.567681 1.103768 2.198500 4.078467 4.424479 5.087506 6.103340 5.720119 7.113263 5.067398 8.424777 2.454592 4.399850 3.947621 0.000000 5.322513 5.403550 5.460176 7.134954 5.133968 3.270134 6.177947 3.325569 2.202422 3.034348 1.104748 2.215492 4.667722 4.528360 5.197207 6.715677 6.238891 7.516214 5.967692 8.971829 2.844701 3.921278 2.979195 1.782595 0.000000 5.536216 5.005954 3.979783 5.761626 3.829631 2.140814 3.906601 3.156330 3.161073 3.385488 2.212646 1.106839 4.520821 2.850440 3.058296 6.906387 4.307227 7.936856 4.419884 9.356231 4.192350 4.471974 2.951719 3.005514 2.369786 0.000000 5.452711 4.304677 4.172720 4.408753 2.282834 2.143018 4.314331 3.232428 3.298798 4.090563 2.222033 1.102560 4.213980 2.941967 3.002185 6.620002 3.639672 7.861130 3.165766 9.141905 4.094627 5.134312 4.108992 2.359005 2.902421 1.795507 0.000000 6.227707 4.922690 3.341890 4.068003 2.645402 2.659319 2.109743 4.112351 4.836479 4.948116 4.142248 2.582999 4.959916 2.214417 1.102685 7.324641 2.168810 8.584996 2.706285 9.817472 5.810633 5.952431 4.642300 4.618042 4.659310 2.428705 2.357398 0.000000 2.117416 2.660434 4.339924 6.586751 6.938832 5.023004 7.170451 4.075631 5.118935 4.837992 6.363401 6.345852 2.676016 5.070909 6.431095 1.105524 6.454713 2.200404 6.529596 2.825078 5.013038 4.501526 5.684187 6.643501 7.262890 7.102347 6.790213 7.167638 0.000000 2.123742 2.725960 5.294526 6.779370 6.872099 5.200725 8.023187 4.089212 4.662929 4.851929 5.900464 6.239919 2.726844 5.662321 7.023442 1.106512 7.029845 2.200641 6.735648 2.825819 4.211671 4.528397 5.877919 5.933098 6.807919 7.149219 6.606700 7.549881 1.791046 0.000000 5.839683 3.981410 2.775030 2.517598 3.277569 3.750405 2.811815 4.724158 6.022606 6.002464 5.965370 4.656205 4.623171 2.668397 2.196450 6.373879 1.104263 7.759593 2.150063 8.626461 6.748167 6.695430 6.083731 6.273523 6.832483 5.018675 4.417645 3.086504 5.802106 6.573069 0.000000 7.253395 5.417781 3.988710 2.805734 3.041514 4.416631 2.537899 5.697962 6.762256 6.853619 6.308239 4.823822 5.952148 3.452970 2.156681 7.957223 1.107343 9.346792 2.135133 10.301774 7.594679 7.710006 6.732602 6.579151 7.022013 4.941226 4.355078 2.559893 7.483748 8.112752 1.779016 0.000000 6.330574 5.328789 2.491019 5.075959 4.916176 3.932286 1.030864 4.943378 6.206134 5.630466 6.167401 4.775892 5.360130 2.611333 2.073747 7.186435 2.765317 8.278668 4.216862 9.359803 7.161172 6.309063 5.261938 6.870311 6.714124 4.575778 4.981468 2.966480 6.682404 7.730663 2.706095 2.948629 0.000000 6.855789 6.036224 3.321232 5.743560 4.903112 3.835911 1.027704 5.015545 5.952792 5.430385 5.608239 4.187647 5.856085 2.887928 2.100668 7.956750 3.362193 9.004116 4.588006 10.247148 7.010136 6.259774 4.811575 6.385855 5.917876 3.632996 4.444992 2.361821 7.654313 8.473802 3.798490 3.441566 1.686498 0.000000 2.648959 4.659280 6.379874 8.983508 8.719001 6.264052 9.178989 4.859718 5.066213 4.817402 6.563697 7.213118 3.987410 6.849437 8.376833 2.163163 8.768505 1.106459 8.690012 2.188018 4.486023 3.995513 5.788880 6.816635 7.176045 7.922712 7.879875 8.857018 3.102202 2.538237 8.363816 9.858339 8.841010 9.393593 0.000000 2.640088 4.616743 5.614546 8.835014 8.766480 6.114169 8.445057 4.844512 5.482808 4.800787 6.976513 7.300354 3.948668 6.368392 7.885895 2.158878 8.312996 1.105920 8.527457 2.188218 5.237896 3.963387 5.590994 7.435390 7.603095 7.877035 8.029011 8.531448 2.533300 3.099452 7.772074 9.346449 7.943385 8.663120 1.778301 0.000000 4.164741 5.234750 6.816309 9.023296 9.532401 7.577733 9.654081 6.472807 7.265655 6.890907 8.658125 8.853182 5.161947 7.653984 9.029886 2.807394 9.034131 2.202591 9.111224 1.105886 6.921404 6.234257 7.755936 8.901443 9.465813 9.587863 9.353118 9.790807 2.643991 3.193084 8.295459 10.027749 9.060333 10.099784 3.114018 2.552655 0.000000 4.621673 6.227392 7.845553 10.323776 10.531510 8.287513 10.718885 6.996452 7.472635 7.087839 8.956955 9.422710 5.875388 8.585311 10.062404 3.499098 10.253310 2.194672 10.276833 1.104271 6.961097 6.245622 7.979105 9.201200 9.629978 10.129101 10.029718 10.718948 3.836451 3.837721 9.625083 11.294002 10.190355 11.038292 2.530284 2.531678 1.785079 0.000000 4.170502 5.271018 7.461714 9.167169 9.486984 7.699344 10.304578 6.484191 6.955460 6.903334 8.327507 8.780733 5.191201 8.059916 9.462795 2.810069 9.455458 2.204053 9.262501 1.106126 6.369036 6.256060 7.901343 8.388712 9.125067 9.625540 9.224091 10.076325 3.194368 2.647245 8.853245 10.507210 9.859758 10.735529 2.555255 3.115108 1.786997 1.785287 0.000000 6.882187 4.586069 5.455736 0.995901 2.387363 5.054672 5.700092 5.855300 6.608395 7.344513 6.229406 5.333080 5.586010 4.871763 4.506321 7.204311 3.270911 8.732516 1.964671 9.426670 6.988483 8.091491 7.719436 5.910209 7.198963 6.082308 4.531894 4.640469 6.901354 6.845689 3.473629 3.671061 5.984323 6.531101 9.127167 9.163647 9.276839 10.515001 9.238226 0.000000 C13H20N2O5 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 0 264.1494999999998 AuxInfo=1/0/N:20,18,11,12,16,17,10,9,15,19,14,13,8,7,6,4,5,3,2,1/CRV:10.3,11.3,12.3,17.1,18.1,19.1/rA:40OO1O1OO1NNCCCCCC3C3CCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8s9;s9;s6s11;s1s2s8;s3s6;s7s14;s1;s15;s16;s4s5s17;s18;s9;s10;s10;s11;s11;s12;s12;s15;s16;s16;s17;s17;s7;s7;s18;s18;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4798926 0.1926092 0.1727805 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= 12880 NPrTT= 65460 LenC2= 11280 LenP2D= 35530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.53D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 232 233 233 233 234 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -991.259276926170 -991.010551824145 0.248725102025 -991.565207148093 -0.554655323948 -991.588526923331 -0.023319775238 -991.748645553834 -0.160118630502 -991.759761169758 -0.011115615925 -991.761614123429 -0.001852953671 -991.761936574448 -0.000322451020 -991.761955939745 -0.000019365296 -991.762079362048 -0.000123422303 -991.762075152084 0.000004209964 -991.762079951504 -0.000004799420 -991.762080020700 -0.000000069196 -991.762080044495 -0.000000023796 -991.762080047510 -0.000000003014 -991.762080047925 -0.000000000415 -991.762080047922 0.000000000002 -991.762080047912 0.000000000011 -991.762080048 18 9.871804277676e+02 -5.637079334944e+03 1.999399907576e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391010. IVT= 194710 IEndB= 194710 NGot= 939524096 MDV= 521131727 LenX= 521131727 LenY= 521073686 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425208093. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 2.29D+02 5.86D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.57D+02 3.25D+00. 120 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 2.58D-01 5.03D-02. 120 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 1.72D-04 7.65D-04. 77 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 1.23D-08 7.57D-06. 8 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 7.78D-13 7.25D-08. 2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 3.98D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 567 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.667 1.956 168.852 2.765 -6.325 148.038 257.605 -1.199 310.915 -7.827 -26.789 263.695 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3426.800S 2017-07-16T01:33:49.000+02:00 -18.80929 -18.79885 -18.76741 -18.75062 -18.72633 -14.03654 -13.97623 -10.03966 -10.02445 -9.98826 -9.96488 -9.94868 -9.94379 -9.94050 -9.93267 -9.91874 -9.91392 -9.91233 -9.90057 -9.89093 -1.01688 -1.00015 -0.94370 -0.93535 -0.92168 -0.87876 -0.80989 -0.78508 -0.72059 -0.70637 -0.70392 -0.64087 -0.62443 -0.59904 -0.58583 -0.55841 -0.53652 -0.52883 -0.52071 -0.48218 -0.47249 -0.46074 -0.45160 -0.43580 -0.43027 -0.42182 -0.41437 -0.40780 -0.40276 -0.39609 -0.39128 -0.38415 -0.37915 -0.37411 -0.37177 -0.35952 -0.34672 -0.34297 -0.34011 -0.33018 -0.32721 -0.32223 -0.31977 -0.31152 -0.30670 -0.29622 -0.29467 -0.27999 -0.27489 -0.26545 -0.24912 -0.23564 -0.21925 -0.20422 -0.19960 -0.18237 -0.05063 -0.04179 -0.02833 0.04120 0.04872 0.05849 0.07104 0.08160 0.08427 0.08783 0.09335 0.09543 0.10262 0.11461 0.11939 0.12240 0.12737 0.13015 0.13837 0.15094 0.15288 0.15671 0.15823 0.16729 0.17367 0.17590 0.18025 0.18382 0.18765 0.19048 0.19955 0.20681 0.21356 0.21632 0.22319 0.22534 0.22789 0.23381 0.24910 0.25368 0.25583 0.26434 0.26878 0.27278 0.27978 0.28061 0.28309 0.28715 0.29756 0.30563 0.30966 0.32445 0.33125 0.33462 0.34731 0.35374 0.36661 0.37221 0.37789 0.38815 0.39623 0.40249 0.41090 0.41674 0.42341 0.42730 0.43397 0.44449 0.44952 0.46261 0.47220 0.47554 0.48431 0.49465 0.49799 0.50746 0.50952 0.52484 0.53379 0.55151 0.56883 0.57713 0.58424 0.61968 0.62732 0.63087 0.64886 0.67148 0.69459 0.70469 0.72404 0.74480 0.77072 0.78610 0.80870 0.81350 0.82674 0.83698 0.83944 0.85921 0.86713 0.87868 0.89982 0.91152 0.91837 0.92461 0.93257 0.93919 0.94663 0.97028 0.97654 0.98801 1.00029 1.01131 1.01235 1.03088 1.04446 1.05455 1.06686 1.07890 1.09590 1.09927 1.10655 1.11709 1.13235 1.14000 1.17492 1.18535 1.19751 1.24525 1.26742 1.27194 1.30802 1.33435 1.35446 1.38352 1.41460 1.44970 1.55984 1.58664 1.71241 1.72944 1.77612 1.80186 22.36315 22.39898 22.47960 22.48801 22.51747 22.57887 22.59013 22.60508 22.61413 22.64173 22.64712 22.65294 22.66899 31.48943 31.55300 41.45631 41.52596 41.53765 41.57834 41.60010 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O N N 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 -0.280274 -0.227473 -0.271809 -0.401703 -0.268050 -0.190324 -0.560436 0.213540 -0.242168 -0.516127 -0.450700 -0.422274 0.203977 0.168740 -0.248203 -0.210498 -0.493605 -0.385868 0.212713 -0.679513 0.268961 0.279149 0.236913 0.235066 0.228334 0.219644 0.299936 0.261986 0.230303 0.214012 0.279445 0.282218 0.291538 0.265792 0.209433 0.218840 0.215814 0.224763 0.211273 0.376635 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 O O O O O N N C C C C C C C C C C C C C -0.280274 -0.227473 -0.271809 -0.025068 -0.268050 -0.190324 -0.003105 0.213540 0.026793 -0.000065 0.012700 0.097306 0.203977 0.168740 0.013783 0.233817 0.068058 0.042405 0.212713 -0.027664 0.00000 -6.09238818e-01 1.32740565e+00 -6.08521092e-01 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