Gaussian 09 GINC-KIMIK2019 CBGUSER 000196321 EM64L-G09RevD.01 31-Oct-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 344.2356999999997 0 1 AuxInfo=1/0/N:17,18,14,22,19,16,15,25,27,26,13,9,12,11,10,8,24,23,21,20,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:41OOOONN1C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C2CCHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s8;s9s10;s7;s12;s9;s10;s11;s5;s13s14;s12;s1s15;s2s16s20;s13;s3s19;s4s22s23;s6s8;s1s2;s3s4;s8;s14;s15;s16;s17;s17;s17;s18;s19;s22;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5669.inp" -scrdir="/scratch/" chk=000196321.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 000196321 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 4 5 5 5 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 19 19 20 22 22 23 26 26 27 27 20 26 21 26 23 27 24 27 7 8 17 25 9 12 10 25 28 11 14 11 15 16 13 19 18 22 18 29 20 30 21 31 32 33 34 35 23 36 21 24 37 24 38 39 40 41 1.388 1.466 1.3863 1.4675 1.3886 1.463 1.3842 1.4664 1.4542 1.4999 1.4948 1.1537 1.3977 1.4339 1.5179 1.4743 1.1306 1.4722 1.4224 1.4047 1.4162 1.4229 1.4244 1.4448 1.4252 1.4443 1.3736 1.0914 1.3741 1.0869 1.3735 1.0876 1.1015 1.1023 1.1042 1.0902 1.357 1.09 1.4296 1.3576 1.086 1.4489 1.0982 1.0979 1.098 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 20 21 23 24 7 7 8 5 5 9 5 5 5 10 10 25 7 7 11 8 8 11 9 9 10 7 7 13 12 12 18 9 9 18 10 10 20 11 11 21 5 5 5 32 32 33 13 13 14 12 12 23 1 1 15 2 2 16 13 13 24 3 3 19 4 4 22 1 1 1 2 2 38 3 3 3 4 4 40 1 2 3 4 5 5 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 26 26 26 27 27 27 27 27 27 26 26 27 27 8 17 17 9 12 12 10 25 28 25 28 28 11 14 14 11 15 15 10 16 16 13 19 19 18 22 22 18 29 29 20 30 30 21 31 31 32 33 34 33 34 34 14 35 35 23 36 36 15 21 21 16 20 20 24 37 37 19 24 24 22 23 23 2 38 39 38 39 39 4 40 41 40 41 41 106.0059 106.1157 106.4385 106.4822 112.7653 111.8347 111.8175 121.2862 117.4445 121.2361 113.6213 107.5733 107.8864 109.5702 110.2435 107.7469 119.6038 119.1394 121.2568 118.6338 118.8272 122.5374 118.6696 120.7046 120.6166 118.3004 121.1427 120.5476 119.5448 121.0658 119.3851 120.8193 118.9892 120.1914 116.0165 121.9431 122.0378 116.5403 121.5804 121.8792 114.0465 108.8373 109.5287 109.0276 107.868 107.3222 120.9178 118.6792 120.4005 116.8132 120.4116 122.7518 128.0974 109.9658 121.9359 127.8095 109.845 122.3452 116.6936 120.4146 122.8909 128.0393 109.406 122.5544 128.2058 109.4996 122.2924 108.0586 107.9335 107.8884 107.8416 107.8038 117.0216 108.1608 107.9285 107.9766 107.7467 107.7841 116.9649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A80 A81 6 6 25 25 8 8 3 3 -1 -2 180.6763 estimate D2E/DX2|estimate D2E/DX2 180.7416 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 26 26 20 20 20 26 26 21 21 21 27 27 23 23 23 27 27 24 24 24 8 8 17 17 7 7 7 17 17 17 7 7 7 8 8 8 5 5 12 12 5 5 9 9 5 5 25 25 28 28 7 7 14 14 7 7 11 11 8 8 15 15 8 8 11 11 9 9 10 10 7 7 19 19 7 7 13 13 12 12 22 22 12 12 18 18 9 9 29 29 10 10 30 30 11 11 31 31 12 12 36 36 1 1 15 15 13 13 37 37 3 3 19 19 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 20 20 26 26 26 21 21 26 26 26 23 23 27 27 27 24 24 27 27 27 7 7 7 7 8 8 8 8 8 8 17 17 17 17 17 17 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 19 19 19 19 18 18 18 18 22 22 22 22 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 24 15 21 2 38 39 16 20 1 38 39 19 24 4 40 41 22 23 3 40 41 9 12 9 12 10 25 28 10 25 28 32 33 34 32 33 34 11 14 11 14 13 19 13 19 11 15 11 15 11 15 10 16 10 16 18 29 18 29 9 16 9 16 20 30 20 30 21 31 21 31 18 22 18 22 23 36 23 36 14 35 14 35 24 37 24 37 13 35 13 35 1 21 1 21 2 20 2 20 3 24 3 24 2 16 2 16 4 23 4 23 4 22 4 22 -179.8423 0.4934 -0.8869 115.4878 -117.1937 179.552 -0.654 0.95 -115.4845 117.3118 179.2942 -0.5328 1.0384 117.3525 -115.3449 -178.6358 0.8335 -1.1573 -117.5893 115.351 28.5691 -149.358 -98.4687 83.6042 -44.4258 77.0405 -166.9714 82.6212 -155.9125 -39.9245 71.8195 -166.2132 -49.1613 -55.7285 66.2387 -176.7093 3.1293 -176.882 -179.0222 0.9664 178.85 -0.0503 0.9218 -177.9784 31.0569 -148.4815 -89.2885 91.173 152.2933 -27.2452 -18.5658 160.3405 161.4458 -19.6479 -2.0507 177.8377 177.9377 -2.1738 0.423 -178.4843 179.9434 1.0361 179.1368 -1.4331 -0.3827 179.0474 -179.8914 -0.0353 -1.0064 178.8497 -1.7741 178.9825 177.1329 -2.1105 -179.1809 2.5299 1.9435 -176.3457 0.745 -178.6823 -179.9988 0.5739 0.8855 -179.4448 -178.3591 1.3106 1.1989 -179.3836 -178.6882 0.7293 -179.8686 -0.2403 0.7019 -179.6698 -179.8242 0.4051 0.3202 -179.4505 179.5253 -0.6684 -2.229 177.5773 0.1047 179.9121 -179.584 0.2233 179.8253 0.4171 0.1645 -179.2437 -0.1959 179.3108 179.9658 -0.5275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 18145 NPrTT= 95004 LenC2= 15026 LenP2D= 47775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 2.22D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00168 0.00183 0.00695 0.01042 0.01383 0.01576 0.01627 0.01639 0.01700 0.01726 0.01738 0.01810 0.01844 0.01859 0.01977 0.02001 0.02029 0.02036 0.02041 0.02079 0.02116 0.02140 0.02158 0.02172 0.02199 0.02241 0.02303 0.02615 0.05722 0.06208 0.06908 0.07186 0.07312 0.07404 0.07662 0.08370 0.09753 0.09876 0.09901 0.11484 0.11525 0.11743 0.11776 0.14649 0.15153 0.15785 0.15854 0.15995 0.15996 0.16005 0.16012 0.16057 0.16157 0.17963 0.19603 0.22438 0.22724 0.23169 0.23380 0.23803 0.23875 0.24051 0.24340 0.24752 0.24845 0.24872 0.24922 0.24977 0.25627 0.26482 0.29736 0.30042 0.30825 0.31862 0.32486 0.33185 0.33258 0.33463 0.33712 0.33752 0.33763 0.33889 0.33901 0.34607 0.34692 0.34810 0.34868 0.34896 0.35124 0.35196 0.35285 0.35332 0.35620 0.35877 0.36378 0.37439 0.37895 0.38251 0.39361 0.40173 0.40450 0.40886 0.41649 0.42025 0.42522 0.44292 0.45053 0.45200 0.47331 0.47907 0.48473 0.49230 0.50912 0.51283 0.53480 1.24675 RFO step: Lambda=-7.02118012D-09. 1 2 0.00062872 0.00000067 0.00000254 0.00000248 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.67621 2.81388 2.67991 2.80982 2.67685 2.80598 2.67458 2.80831 2.71785 2.79961 2.80853 2.25385 2.68195 2.72079 2.89766 2.82039 2.09154 2.79894 2.70906 2.69632 2.68053 2.70406 2.74437 2.72513 2.70771 2.72302 2.63022 2.06897 2.63572 2.06698 2.63023 2.06332 2.10070 2.08801 2.08091 2.07053 2.60889 2.06241 2.67013 2.61016 2.06565 2.69869 2.09042 2.07916 2.07999 2.08964 1.82979 1.83272 1.84191 1.83968 1.98659 2.04546 1.99776 2.09121 2.07659 2.11538 1.96041 1.92280 1.87545 1.93338 1.90824 1.85985 2.08217 2.07064 2.12885 2.03717 2.10976 2.13623 2.07367 2.12931 2.07971 2.07376 2.11551 2.09371 2.07444 2.10045 2.10761 2.11775 2.08502 2.08041 2.04136 2.12228 2.11934 2.05441 2.12549 2.10290 1.96598 1.91772 1.90562 1.90090 1.88354 1.88828 2.11231 2.07381 2.09690 2.05182 2.09950 2.13070 2.23567 1.92906 2.11771 2.22301 1.92263 2.13657 2.05304 2.10452 2.12557 2.22764 1.91801 2.13751 2.23313 1.92107 2.12898 1.87436 1.90085 1.90210 1.90354 1.90330 1.97697 1.87613 1.90290 1.90304 1.90196 1.90212 1.97518 3.16477 3.15394 -3.03346 0.14976 -0.24246 1.81665 -2.30195 3.03250 -0.15627 0.24515 -1.81221 2.30387 3.02183 -0.12685 0.21193 2.27123 -1.84766 -2.99609 0.14214 -0.21755 -2.27747 1.84263 0.54473 -2.59269 -1.85295 1.29282 -0.87839 1.28593 -2.97774 1.54011 -2.57876 -0.55924 1.34342 -2.81711 -0.74878 -1.04964 1.07302 3.14135 0.06387 -3.13588 -3.08199 0.00145 -3.09563 0.06734 0.05019 -3.07003 0.63431 -2.51396 -1.52412 1.61080 2.71456 -0.43370 -0.31955 2.78801 2.88222 -0.29341 -0.04519 3.09645 3.03661 -0.10493 -0.04677 3.12787 3.10160 -0.00694 -3.10967 0.01020 0.02486 -3.13845 -3.12317 -0.01126 -0.01573 3.09618 -0.05940 3.12155 3.06110 -0.04114 -3.12414 0.06830 0.03907 -3.05168 0.01767 -3.10456 3.11974 -0.00249 0.01212 -3.14020 -3.08936 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0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00004 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00008 -0.00011 0.00001 0.00004 0.00004 -0.00001 0.00000 0.00003 -0.00003 0.00002 0.00004 -0.00001 0.00003 0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00002 0.00003 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00001 0.00000 -0.00002 0.00005 -0.00006 0.00000 0.00000 -0.00023 -0.00026 0.00004 0.00003 0.00003 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00004 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00002 -0.00004 -0.00001 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00004 -0.00008 0.00003 0.00005 -0.00004 -0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00011 0.00004 0.00005 -0.00005 0.00000 0.00006 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00004 0.00000 0.00118 0.00155 -0.00244 -0.00254 -0.00241 -0.00116 -0.00149 0.00242 0.00247 0.00242 0.00009 0.00013 -0.00021 -0.00024 -0.00022 -0.00009 -0.00014 0.00022 0.00023 0.00024 -0.00008 -0.00003 -0.00012 -0.00007 0.00009 0.00013 0.00010 0.00014 0.00018 0.00015 0.00028 0.00028 0.00029 0.00023 0.00023 0.00023 0.00004 0.00003 -0.00002 -0.00002 -0.00004 -0.00001 0.00002 0.00004 -0.00004 -0.00009 -0.00004 -0.00009 -0.00005 -0.00010 0.00002 0.00004 0.00002 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00003 0.00001 0.00009 0.00010 0.00003 0.00005 -0.00007 -0.00006 -0.00005 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00036 -0.00004 0.00035 -0.00005 -0.00031 0.00004 -0.00032 0.00004 0.00005 0.00001 0.00002 -0.00003 -0.00004 -0.00034 0.00030 0.00000 -0.00007 -0.00002 -0.00003 0.00002 0.00001 -0.00004 0.00004 0.00000 2.67629 2.81377 2.67992 2.80986 2.67688 2.80597 2.67458 2.80833 2.71782 2.79962 2.80857 2.25384 2.68198 2.72079 2.89764 2.82039 2.09154 2.79894 2.70904 2.69631 2.68056 2.70408 2.74440 2.72514 2.70770 2.72302 2.63024 2.06897 2.63569 2.06698 2.63022 2.06332 2.10069 2.08801 2.08090 2.07053 2.60889 2.06241 2.67017 2.61017 2.06565 2.69867 2.09047 2.07909 2.07999 2.08964 1.82956 1.83245 1.84194 1.83971 1.98663 2.04549 1.99773 2.09123 2.07658 2.11538 1.96041 1.92277 1.87544 1.93343 1.90823 1.85984 2.08215 2.07063 2.12887 2.03720 2.10973 2.13623 2.07367 2.12930 2.07972 2.07377 2.11551 2.09371 2.07443 2.10044 2.10764 2.11777 2.08505 2.08037 2.04134 2.12227 2.11937 2.05441 2.12548 2.10291 1.96594 1.91771 1.90561 1.90093 1.88357 1.88830 2.11232 2.07383 2.09687 2.05182 2.09949 2.13071 2.23571 1.92898 2.11774 2.22306 1.92258 2.13654 2.05305 2.10454 2.12554 2.22765 1.91800 2.13751 2.23311 1.92108 2.12898 1.87425 1.90089 1.90215 1.90349 1.90330 1.97703 1.87612 1.90290 1.90306 1.90194 1.90212 1.97518 3.16473 3.15394 -3.03228 0.15131 -0.24490 1.81411 -2.30436 3.03133 -0.15776 0.24757 -1.80975 2.30629 3.02192 -0.12672 0.21171 2.27100 -1.84787 -2.99618 0.14200 -0.21733 -2.27724 1.84287 0.54465 -2.59272 -1.85307 1.29275 -0.87831 1.28605 -2.97764 1.54025 -2.57858 -0.55908 1.34370 -2.81683 -0.74849 -1.04941 1.07324 3.14158 0.06391 -3.13584 -3.08200 0.00143 -3.09567 0.06732 0.05021 -3.06999 0.63427 -2.51404 -1.52416 1.61072 2.71451 -0.43380 -0.31952 2.78805 2.88225 -0.29336 -0.04519 3.09645 3.03661 -0.10494 -0.04680 3.12783 3.10163 -0.00693 -3.10958 0.01030 0.02490 -3.13840 -3.12324 -0.01133 -0.01577 3.09614 -0.05939 3.12155 3.06108 -0.04117 -3.12416 0.06831 0.03907 -3.05164 0.01765 -3.10458 3.11973 -0.00250 0.01216 -3.14020 -3.08933 0.04149 0.03556 -3.12565 -3.10608 0.01589 -3.11601 -0.02047 0.04725 -3.14040 3.10925 0.02049 -0.00306 -3.09183 3.12408 -0.00966 -0.06936 3.08009 0.00398 3.10086 -3.09892 -0.00204 -3.12744 0.01793 0.02505 -3.11276 -0.01004 3.12839 3.12494 -0.01982 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.004868 0.000629 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.759898e-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 R45 R46 1 1 2 2 3 3 4 4 5 5 5 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 19 19 20 22 22 23 26 26 27 27 20 26 21 26 23 27 24 27 7 8 17 25 9 12 10 25 28 11 14 11 15 16 13 19 18 22 18 29 20 30 21 31 32 33 34 35 23 36 21 24 37 24 38 39 40 41 1.4162 1.489 1.4181 1.4869 1.4165 1.4849 1.4153 1.4861 1.4382 1.4815 1.4862 1.1927 1.4192 1.4398 1.5334 1.4925 1.1068 1.4811 1.4336 1.4268 1.4185 1.4309 1.4523 1.4421 1.4329 1.441 1.3919 1.0949 1.3948 1.0938 1.3919 1.0919 1.1116 1.1049 1.1012 1.0957 1.3806 1.0914 1.413 1.3812 1.0931 1.4281 1.1062 1.1002 1.1007 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 20 21 23 24 7 7 8 5 5 9 5 5 5 10 10 25 7 7 11 8 8 11 9 9 10 7 7 13 12 12 18 9 9 18 10 10 20 11 11 21 5 5 5 32 32 33 13 13 14 12 12 23 1 1 15 2 2 16 13 13 24 3 3 19 4 4 22 1 1 1 2 2 38 3 3 3 4 4 40 1 2 3 4 5 5 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 26 26 26 27 27 27 27 27 27 26 26 27 27 8 17 17 9 12 12 10 25 28 25 28 28 11 14 14 11 15 15 10 16 16 13 19 19 18 22 22 18 29 29 20 30 30 21 31 31 32 33 34 33 34 34 14 35 35 23 36 36 15 21 21 16 20 20 24 37 37 19 24 24 22 23 23 2 38 39 38 39 39 4 40 41 40 41 41 104.8393 105.0069 105.5336 105.4061 113.8234 117.1964 114.463 119.8178 118.9797 121.2021 112.3231 110.1681 107.4552 110.7746 109.3339 106.5616 119.2993 118.6391 121.9742 116.7214 120.8805 122.3969 118.8128 122.0004 119.1586 118.8178 121.21 119.9608 118.8566 120.347 120.7574 121.3384 119.4629 119.1987 116.9615 121.5976 121.429 117.7092 121.7817 120.4871 112.6424 109.8771 109.1837 108.9137 107.9191 108.1906 121.0266 118.8208 120.1433 117.5605 120.2924 122.0802 128.0945 110.5271 121.3356 127.3691 110.1584 122.4162 117.6308 120.5802 121.786 127.6346 109.8938 122.4703 127.9487 110.0694 121.9816 107.3932 108.9109 108.9825 109.0648 109.051 113.2722 107.4941 109.0281 109.0362 108.974 108.9835 113.1696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A80 6 25 8 3 -1 181.3281 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 26 26 20 20 20 26 26 21 21 21 27 27 23 23 23 27 27 24 24 24 8 8 17 17 7 7 7 17 17 17 7 7 7 8 8 8 5 5 12 12 5 5 9 9 5 5 25 25 28 28 7 7 14 14 7 7 11 11 8 8 15 15 8 8 11 11 9 9 10 10 7 7 19 19 7 7 13 13 12 12 22 22 12 12 18 18 9 9 29 29 10 10 30 30 11 11 31 31 12 12 36 36 1 1 15 15 13 13 37 37 3 3 19 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 20 20 26 26 26 21 21 26 26 26 23 23 27 27 27 24 24 27 27 27 7 7 7 7 8 8 8 8 8 8 17 17 17 17 17 17 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 19 19 19 19 18 18 18 18 22 22 22 22 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 15 21 2 38 39 16 20 1 38 39 19 24 4 40 41 22 23 3 40 41 9 12 9 12 10 25 28 10 25 28 32 33 34 32 33 34 11 14 11 14 13 19 13 19 11 15 11 15 11 15 10 16 10 16 18 29 18 29 9 16 9 16 20 30 20 30 21 31 21 31 18 22 18 22 23 36 23 36 14 35 14 35 24 37 24 37 13 35 13 35 1 21 1 21 2 20 2 20 3 24 3 24 2 16 2 16 4 23 4 23 4 22 4 -173.8045 8.5808 -13.8917 104.0864 -131.8919 173.7494 -8.9539 14.0461 -103.8321 132.0018 173.1379 -7.268 12.1424 130.132 -105.8629 -171.6631 8.144 -12.4647 -130.4893 105.5747 31.211 -148.5499 -106.1662 74.0729 -50.3281 73.6783 -170.6117 88.2417 -147.7519 -32.0419 76.9722 -161.4086 -42.9019 -60.14 61.4793 179.986 3.6598 -179.6725 -176.5847 0.083 -177.3665 3.858 2.8759 -175.8995 36.3431 -144.0391 -87.3255 92.2923 155.533 -24.8492 -18.3086 159.7413 165.1392 -16.8109 -2.5893 177.4135 173.9848 -6.0123 -2.6799 179.2138 177.7085 -0.3977 -178.1711 0.5845 1.4246 -179.8198 -178.9444 -0.6453 -0.9011 177.3981 -3.4031 178.8517 175.388 -2.3572 -179.0 3.9132 2.2384 -174.8484 1.0124 -177.8784 178.7481 -0.1428 0.6946 -179.92 -177.0073 2.3781 2.0365 -179.0872 -177.9664 0.9099 -178.5553 -1.1707 2.6869 -179.9285 178.165 1.1713 -0.1573 -177.1509 178.9938 -0.5538 -3.9749 176.4775 0.2302 177.6853 -177.5722 -0.117 -179.1853 1.0283 1.4372 -178.3493 -0.5753 179.2454 179.0437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 344.2356999999997 AuxInfo=1/0/N:17,18,14,22,19,16,15,25,27,26,13,9,12,11,10,8,24,23,21,20,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:41OOOONN1C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C2CCHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s8;s9s10;s7;s12;s9;s10;s11;s5;s13s14;s12;s1s15;s2s16s20;s13;s3s19;s4s22s23;s6s8;s1s2;s3s4;s8;s14;s15;s16;s17;s17;s17;s18;s19;s22;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.374172 0.000000 11.289079 11.096598 0.000000 11.984289 11.330691 2.372315 0.000000 6.151059 6.408914 5.213241 6.376283 0.000000 6.332910 6.999222 6.917191 7.953858 3.402762 0.000000 6.434289 6.159942 4.964591 5.588116 1.454218 3.849825 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0.92328 0.85061 0.11802 0.12219 0.09847 1.17425 0.81373 0.74692 0.45392 0.90997 0.91105 0.82219 -0.14809 -0.13871 0.13872 1.17428 0.81377 0.74567 0.42289 0.89721 0.90359 0.81731 -0.07137 -0.27617 0.21682 1.17427 0.81375 0.74646 0.46660 0.91474 0.91805 0.79772 -0.09744 -0.25000 0.22812 1.17429 0.81372 0.74784 0.47186 0.91524 0.90621 0.80625 -0.08394 -0.17902 0.18962 1.17431 0.81379 0.75118 0.46220 0.91645 0.90665 0.79983 -0.10781 -0.32262 0.14248 1.17431 0.81394 0.74658 0.56275 0.94683 0.90278 0.79281 0.13255 0.13301 0.21785 1.17425 0.81402 0.74228 0.55381 0.91259 0.94414 0.80918 0.12872 0.22349 0.24494 1.17424 0.81400 0.74133 0.55731 0.90267 0.95310 0.80973 0.11717 0.19115 0.23679 1.17427 0.81421 0.73126 0.72370 0.96042 0.95164 0.77011 0.22981 0.23322 0.09439 1.17432 0.81393 0.74713 0.57561 0.93172 0.91640 0.79074 0.17539 0.17463 0.23896 1.17423 0.81400 0.74115 0.56009 0.90311 0.94367 0.81812 0.06590 0.22947 0.25093 1.17433 0.81388 0.77201 0.31147 0.77176 0.95439 0.85628 -0.03110 0.01358 0.20048 1.17434 0.81385 0.77126 0.32204 0.87247 0.85562 0.85259 -0.04868 0.02739 0.20106 1.17424 0.81400 0.74120 0.56336 0.90734 0.93218 0.82483 0.15821 0.20908 0.24823 1.17435 0.81383 0.77182 0.32394 0.87982 0.84910 0.84897 -0.06875 0.03600 0.19046 1.17435 0.81385 0.77296 0.31591 0.77142 0.94656 0.86138 -0.02817 0.01707 0.18337 1.17459 0.81359 0.78134 0.30517 0.79800 0.80515 0.94053 0.21184 0.21033 0.12023 1.17458 0.81395 0.77958 0.61127 0.82612 0.65065 1.03485 0.05517 0.05219 0.22107 1.17458 0.81395 0.77952 0.60961 0.82534 0.68636 1.00154 0.05389 0.06752 0.20649 0.49965 0.24381 0.51989 0.25383 0.51381 0.21671 0.51376 0.22672 0.51392 0.25200 0.51472 0.25597 0.51128 0.23008 0.51924 0.23636 0.50870 0.19136 0.51399 0.21694 0.51628 0.24050 0.51656 0.24149 0.51646 0.24248 0.51610 0.24076 0.8270 -1.6339 4.1798 4.5634 -117.7410 -153.7746 -162.3923 -3.6874 1.5194 13.5235 26.8950 -9.1386 -17.7563 -3.6874 1.5194 13.5235 -0.1080 -21.2471 27.7304 8.1130 -8.1216 12.5564 -3.9602 -23.7294 15.6667 5.3871 -9813.9157 -2014.8054 -842.1231 -573.1775 -61.0220 146.2858 96.7744 4.8709 45.0060 -2544.4257 -2126.8584 -546.3301 -59.8601 42.4476 -26.0961 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.2356999999997 AuxInfo=1/0/N:17,18,14,22,19,16,15,25,27,26,13,9,12,11,10,8,24,23,21,20,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:41OOOONN1C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C2CCHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s8;s9s10;s7;s12;s9;s10;s11;s5;s13s14;s12;s1s15;s2s16s20;s13;s3s19;s4s22s23;s6s8;s1s2;s3s4;s8;s14;s15;s16;s17;s17;s17;s18;s19;s22;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.398285 0.000000 11.396057 11.219050 0.000000 12.123607 11.472794 2.395818 0.000000 6.174320 6.433791 5.282877 6.450604 0.000000 6.480641 7.100449 7.030982 8.120219 3.496872 0.000000 6.509947 6.239268 5.012652 5.652821 1.438226 3.910969 0.000000 5.088612 5.710173 6.599224 7.767815 1.481490 2.684941 2.446341 0.000000 5.696601 5.058179 6.254307 6.523621 2.472372 4.198224 1.419228 2.831748 0.000000 3.759722 4.176915 7.687565 8.536861 2.504348 3.529434 2.890577 1.533377 2.503325 0.000000 4.216133 3.774083 7.514981 7.968468 2.860687 4.177327 2.503068 2.520844 1.481133 1.426831 0.000000 7.931938 7.505275 3.774220 4.213575 2.479516 4.698914 1.439782 3.716362 2.490856 4.326737 3.835690 0.000000 8.563250 7.739332 4.206688 3.774971 3.800892 5.636849 2.489537 4.890959 2.876322 5.200589 4.354689 1.452258 0.000000 6.567141 5.438075 6.489512 6.221560 3.773688 5.172352 2.453494 4.233255 1.433571 3.814905 2.549044 2.852343 2.458912 0.000000 2.527502 3.641696 9.013277 9.941624 3.746561 4.271833 4.294890 2.568270 3.826051 1.418475 2.493327 5.732847 6.596849 5.031210 0.000000 3.647785 2.518821 8.756223 8.978429 4.255214 5.336194 3.798741 3.843925 2.547067 2.464333 1.430927 5.010655 5.246509 3.019506 2.884491 0.000000 6.528212 6.909163 5.388876 6.749602 1.486208 4.812712 2.496230 2.495433 3.484306 3.302011 3.729203 3.216297 4.524216 4.712976 4.262919 4.947553 0.000000 7.930449 6.791997 5.637533 5.002962 4.276920 5.810200 2.838787 5.065779 2.463308 4.962866 3.823183 2.484087 1.432859 1.391855 6.269292 4.390809 5.119559 0.000000 8.908148 8.736191 2.510137 3.642655 2.885178 5.040254 2.510841 4.231473 3.810686 5.203771 5.013420 1.442079 2.506080 4.292537 6.556552 6.287301 3.294601 3.803123 0.000000 1.416191 2.321360 10.021312 10.717028 4.843587 5.354309 5.104138 3.821142 4.295447 2.398218 2.815745 6.524021 7.164361 5.233475 1.394764 2.458100 5.321146 6.579735 7.523537 0.000000 2.324953 1.418148 9.900732 10.283987 5.036731 5.795562 4.898723 4.305493 3.793144 2.773413 2.415985 6.217255 6.586676 4.402613 2.447783 1.391856 5.596464 5.778568 7.401578 1.412970 0.000000 10.001775 9.125991 3.639514 2.513029 4.988605 6.714852 3.812605 6.176105 4.317260 6.610317 5.795396 2.509977 1.440962 3.774239 8.014352 6.653733 5.561620 2.498248 2.900927 8.603856 8.007521 0.000000 10.224171 9.905245 1.416526 2.330185 4.263341 6.164885 3.744262 5.601321 4.904425 6.538454 6.224438 2.414096 2.806744 5.075471 7.909452 7.419909 4.560932 4.237810 1.380565 8.829523 8.610431 2.456974 0.000000 10.713212 10.079261 2.328667 1.415326 5.133850 6.914164 4.254521 6.433390 5.110686 7.140147 6.553575 2.815468 2.414598 4.872667 8.548163 7.578527 5.539013 3.734085 2.462176 9.305504 8.876147 1.381236 1.428086 0.000000 5.760088 6.385736 6.696160 7.836270 2.438644 1.192684 3.049361 1.492483 3.392225 2.490424 3.273976 4.061905 5.132330 4.576206 3.369521 4.538480 3.717323 5.313025 4.489456 4.550847 5.015687 6.325488 5.752953 6.553971 0.000000 1.489041 1.486893 12.118517 12.584051 7.062627 7.396401 7.128857 6.107793 6.085824 4.638830 4.665783 8.486995 8.891525 6.668182 3.671983 3.668274 7.479365 8.047749 9.613702 2.302821 2.305211 10.310958 10.861930 11.175027 6.730583 0.000000 12.533138 12.150030 1.484860 1.486091 6.538767 8.116199 6.040824 7.852310 7.132430 8.840474 8.499910 4.666140 4.661584 7.095582 10.210488 9.651204 6.722846 6.023548 3.661747 11.136073 10.880742 3.660593 2.310393 2.308492 7.872025 13.148320 0.000000 5.136958 6.161104 7.026206 8.442807 2.098453 3.174968 3.364531 1.106796 3.862029 2.167948 3.405373 4.542931 5.820553 5.285380 2.677854 4.603904 2.534378 6.095260 4.815445 4.050961 4.817925 7.046550 6.183710 7.163161 2.096241 6.341689 8.374823 0.000000 6.322036 4.874780 7.556097 7.143331 4.657550 5.711179 3.444891 4.878295 2.190393 4.159095 2.775396 3.946590 3.444738 1.094851 5.175170 2.716241 5.587860 2.150063 5.385812 5.096053 4.050292 4.646435 6.140421 5.839717 5.178741 6.191857 8.097652 5.921449 0.000000 2.845027 4.496035 9.348775 10.496455 4.108156 4.330192 4.934889 2.805056 4.701431 2.198705 3.487108 6.340612 7.347044 5.985757 1.093797 3.978281 4.490684 7.161219 6.978976 2.175493 3.445292 8.729561 8.355953 9.133349 3.496527 4.220821 10.625577 2.495197 6.205438 0.000000 4.483704 2.812715 8.926637 8.860151 4.912686 6.092615 4.175558 4.729322 2.810108 3.467134 2.210311 5.173347 5.108657 2.742472 3.975357 1.091863 5.587811 4.036713 6.546328 3.443468 2.161357 6.435077 7.543958 7.499338 5.361657 4.194407 9.682999 5.563320 2.132762 5.069042 0.000000 5.862874 6.210243 6.320869 7.493849 2.171780 5.404923 2.951251 2.807569 3.545993 3.106133 3.484078 3.859303 4.989626 4.761950 3.856217 4.477486 1.111641 5.345366 4.196522 4.739701 4.993436 6.112349 5.424850 6.255830 4.234650 6.766801 7.593620 2.794316 5.494455 4.157389 5.124462 0.000000 6.858786 7.569974 5.656733 7.320930 2.132219 4.890244 3.403286 2.772648 4.435579 3.815767 4.540082 4.054028 5.442916 5.720975 4.565033 5.773777 1.104929 6.125742 3.833734 5.756822 6.259054 6.396699 5.054260 6.200756 3.860884 7.962855 7.082190 2.384156 6.590213 4.526350 6.513771 1.803578 0.000000 7.473953 7.628096 4.586658 5.912961 2.120599 5.509984 2.654406 3.429900 3.790270 4.210356 4.363065 2.875150 4.105754 4.787997 5.267685 5.542417 1.101170 4.907174 2.724229 6.239511 6.347573 4.939680 3.817296 4.786398 4.499277 8.326745 5.880477 3.587372 5.747615 5.569067 6.017049 1.789294 1.786928 0.000000 8.666798 7.295350 6.218544 5.165142 5.372598 6.719275 3.934451 6.128312 3.455505 5.934140 4.706018 3.473557 2.183405 2.160879 7.187208 5.045806 6.184647 1.095679 4.682729 7.365553 6.428515 2.712287 4.878238 4.081347 6.309855 8.628696 6.365742 7.171104 2.476237 8.122532 4.490892 6.369965 7.201702 5.915379 0.000000 8.721991 8.845521 2.832911 4.496366 2.547884 4.686727 2.754839 3.822350 4.165571 5.020744 5.134209 2.204188 3.495652 4.935671 6.277371 6.496651 2.805601 4.680942 1.091379 7.382937 7.466895 3.990870 2.167377 3.459300 4.099810 9.577083 4.209007 4.194132 6.012673 6.538294 6.919859 3.853879 3.063899 2.377423 5.634933 0.000000 10.598247 9.508830 4.493967 2.833672 5.960579 7.536479 4.694331 7.082518 4.960150 7.374384 6.419058 3.503196 2.207688 4.132687 8.756536 7.107820 6.552947 2.745589 3.993901 9.222915 8.492264 1.093095 3.455906 2.166394 7.199303 10.773301 4.208631 8.001698 4.817985 9.539556 6.733304 7.020260 7.431892 5.936923 2.501902 5.083481 0.000000 2.123350 2.123450 12.673031 13.095101 7.644730 7.498809 7.669667 6.589597 6.578333 5.161071 5.187599 9.015456 9.372703 7.082973 4.205652 4.201335 8.216417 8.469978 10.163880 2.924341 2.926147 10.787245 11.402849 11.685031 6.991358 1.106201 13.674062 6.866291 6.527481 4.692415 4.674926 7.596319 8.681017 9.086398 9.001006 10.138902 11.214881 0.000000 2.119809 2.118811 12.835305 13.303077 7.793217 8.385480 7.892998 6.909618 6.879498 5.455207 5.480977 9.238515 9.638622 7.444907 4.448053 4.444153 8.042553 8.798247 10.349322 3.121057 3.124538 11.042969 11.591497 11.904287 7.656922 1.100242 13.875583 7.058652 6.962577 4.910533 4.875112 7.225330 8.509028 8.863164 9.357200 10.303976 11.493124 1.842812 0.000000 13.267110 12.886778 2.117077 2.117460 7.258488 9.070158 6.824258 8.627950 7.936958 9.614011 9.284558 5.469458 5.471708 7.910937 10.961551 10.415273 7.249407 6.826064 4.428155 11.885634 11.634425 4.434371 3.117380 3.117334 8.760066 13.891958 1.100682 9.081695 8.912763 11.358976 10.432316 8.075799 7.566726 6.319007 7.136977 4.897666 4.900786 14.472118 14.568685 0.000000 13.016568 12.679464 2.121007 2.121405 7.026790 8.140364 6.549406 8.233994 7.622770 9.283889 8.985348 5.205759 5.192483 7.571566 10.653797 10.166345 7.366676 6.506876 4.208131 11.614026 11.389581 4.197520 2.947087 2.942393 8.056577 13.648790 1.105790 8.767211 8.549684 11.035988 10.220164 8.300888 7.664680 6.621017 6.814108 4.680590 4.675377 14.104959 14.432056 1.841748 0.000000 0.5165978 0.0945864 0.0862177 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= 280 282 282 282 282 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 18145 NPrTT= 95004 LenC2= 14944 LenP2D= 47454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 2.32D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 280 281 281 281 281 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1217.10097562116 -1217.11714934427 -0.016173723107 -1217.30311953524 -0.185970190973 -1217.35183146051 -0.048711925265 -1217.39319668573 -0.041365225223 -1217.40060517588 -0.007408490148 -1217.40157090149 -0.000965725616 -1217.40160663439 -0.000035732903 -1217.40161887665 -0.000012242254 -1217.40178282363 -0.000163946976 -1217.40179589318 -0.000013069558 -1217.40179304984 0.000002843346 -1217.40179635332 -0.000003303482 -1217.40179641744 -0.000000064119 -1217.40179642104 -0.000000003606 -1217.40179642120 -0.000000000157 -1217.40179642132 -0.000000000116 -1217.40179642133 -0.000000000009 -1217.40179642 18 1.212746688982e+03 -7.450102092427e+03 2.714660909511e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288620 IEndB= 288620 NGot= 939524096 MDV= 939341219 LenX= 939341219 LenY= 939251974 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.25377613e-01 -6.42840078e-01 1.64445836e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011095150 0.011582479 0.001415885 0.005244340 -0.015950050 0.000386654 -0.003169268 0.013836223 0.004380799 -0.013496654 -0.010198606 -0.002728609 0.008850906 -0.007336376 0.010801597 -0.014865831 0.024200357 -0.083986012 -0.009930493 0.013646886 -0.002671992 -0.009245580 0.007542489 0.003896481 0.008000337 -0.000270505 -0.003064818 0.006464776 0.010795856 0.006251060 -0.008737479 -0.006235501 0.000013865 0.004603207 0.013316286 0.003604524 -0.008930414 -0.015875147 -0.003019440 0.011209108 -0.002360548 0.000502404 -0.006781552 0.002824844 0.000973960 -0.004900688 -0.001427246 -0.002197925 -0.008003842 0.007478021 0.000464279 -0.009267165 -0.005113762 -0.001169943 0.017300586 0.003141272 0.001351770 -0.005691197 -0.017337978 -0.001765692 0.000356727 0.018737841 0.000278460 0.014651623 -0.005388852 -0.002711607 -0.006252594 -0.020607153 -0.006110932 0.005462922 0.020278280 0.007026592 0.014123423 -0.017698109 0.074883669 0.006943090 -0.002479859 0.000366336 -0.007056560 0.001171236 0.000264719 -0.004903030 -0.011839637 -0.006481872 0.000034298 -0.001986145 -0.001529973 0.001046416 0.004173905 0.000553805 0.000779222 -0.002322880 0.001038432 0.004985340 -0.003641651 0.000976048 0.001078673 0.001900591 0.001356107 0.000925513 -0.000174117 -0.001903959 -0.001163384 -0.003214714 -0.001430534 0.000696555 0.000518802 -0.000596440 -0.001707966 -0.003833329 -0.001475905 0.007169123 -0.001930391 0.001487548 0.007455809 -0.001866361 -0.000638431 -0.007275220 0.002346188 -0.000471883 -0.007098224 0.001597360 0.001680971 0.083986012 0.012759550 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1217.41602645353 -1217.41604932936 -0.000022875837 -1217.41604867086 0.000000658502 -1217.41632026619 -0.000271595328 -1217.41632134642 -0.000001080231 -1217.41631300180 0.000008344617 -1217.41632773474 -0.000014732940 -1217.41632850218 -0.000000767437 -1217.41632851219 -0.000000010008 -1217.41632851253 -0.000000000347 -1217.41632851261 -0.000000000072 -1217.41632851265 -0.000000000046 -1217.41632851 12 1.211686766026e+03 -7.403910132807e+03 2.692189038688e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288620 IEndB= 288620 NGot= 939524096 MDV= 939341219 LenX= 939341219 LenY= 939251974 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.822166 -18.821090 -18.819059 -18.818467 -14.028086 -14.013812 -10.027066 -10.024356 -9.990209 -9.981977 -9.981667 -9.978345 -9.977847 -9.948618 -9.945651 -9.934511 -9.934231 -9.933626 -9.929777 -9.927457 -9.927064 -9.925407 -9.923157 -9.918991 -9.916156 -9.910479 -9.908702 -1.039663 -1.037107 -0.956017 -0.953689 -0.887877 -0.832790 -0.805483 -0.803988 -0.763692 -0.734833 -0.720365 -0.707382 -0.686107 -0.678740 -0.670678 -0.640835 -0.623612 -0.605259 -0.587273 -0.580101 -0.570428 -0.559347 -0.535510 -0.511134 -0.499530 -0.487184 -0.483848 -0.472395 -0.469896 -0.467865 -0.458397 -0.448683 -0.438103 -0.425210 -0.416130 -0.412868 -0.409013 -0.407316 -0.396652 -0.390519 -0.380868 -0.375516 -0.371158 -0.369669 -0.365490 -0.360725 -0.340162 -0.335771 -0.333633 -0.332052 -0.327055 -0.323015 -0.318555 -0.316370 -0.307458 -0.304854 -0.296813 -0.293965 -0.287731 -0.261420 -0.260171 -0.234685 -0.212663 -0.204538 -0.188669 -0.178233 -0.080331 -0.063262 -0.052928 -0.025347 -0.020130 -0.007767 -0.002469 0.017578 0.020971 0.041247 0.045683 0.050240 0.060898 0.066985 0.071959 0.085713 0.091000 0.094375 0.096278 0.100349 0.106302 0.112028 0.115478 0.125762 0.134556 0.137951 0.143469 0.147233 0.150464 0.155086 0.170060 0.171987 0.173194 0.173751 0.178987 0.180994 0.194077 0.208149 0.212324 0.217824 0.221621 0.227283 0.229236 0.234001 0.234285 0.237606 0.239779 0.243325 0.246197 0.252749 0.262804 0.265471 0.271352 0.277474 0.281102 0.285177 0.288649 0.293168 0.311012 0.313345 0.319705 0.322576 0.323878 0.332627 0.336950 0.339481 0.343913 0.351033 0.354914 0.358661 0.362786 0.368718 0.374176 0.380525 0.381923 0.385493 0.392339 0.396088 0.398987 0.401261 0.405903 0.411730 0.421681 0.430610 0.434764 0.439320 0.445337 0.448008 0.459354 0.469629 0.481276 0.483608 0.487278 0.495440 0.500008 0.511363 0.516373 0.526504 0.539872 0.545375 0.551114 0.558166 0.568886 0.579633 0.595172 0.598758 0.607453 0.619150 0.624925 0.641312 0.649586 0.658973 0.663613 0.671751 0.678210 0.701470 0.729145 0.735066 0.750561 0.754260 0.765095 0.776319 0.788779 0.790494 0.801184 0.804514 0.809480 0.816458 0.823523 0.826663 0.835307 0.843592 0.860188 0.881559 0.898092 0.908491 0.937883 0.942401 0.955033 0.956053 0.967330 0.975142 0.982004 0.993648 1.008185 1.013428 1.023444 1.035867 1.048878 1.061275 1.068717 1.082265 1.092175 1.111425 1.129041 1.139932 1.145008 1.158263 1.181103 1.183934 1.198094 1.213533 1.240912 1.249331 1.263253 1.303738 1.312561 1.331352 1.343088 1.364207 1.400251 1.420766 1.446383 1.593673 1.738187 1.747176 1.758466 1.770700 22.239270 22.389048 22.442753 22.451924 22.466685 22.518706 22.554193 22.557091 22.564889 22.583332 22.597652 22.634435 22.653734 22.692344 22.705812 22.720401 22.731282 22.767951 22.770011 22.789844 22.816247 31.487041 31.585207 41.519445 41.523955 41.538752 41.543307 29.116304 29.116337 29.116275 29.116258 22.047374 22.047833 15.959539 15.959481 15.957548 15.953225 15.953639 15.953451 15.953371 15.953518 15.948352 15.953501 15.953450 15.957066 15.953715 15.953865 15.953109 15.953457 15.952857 15.953407 15.953174 15.953716 15.953799 2.305654 2.309320 2.815336 2.816642 1.714855 2.220623 1.579671 1.556373 1.598477 1.679941 1.658707 1.679925 1.732555 1.686774 1.635991 1.718408 1.815499 1.615563 1.744772 1.691269 1.616419 1.739756 1.607086 1.762276 1.577040 1.391210 1.410779 1.270397 1.271154 1.473837 1.557358 1.519173 1.434250 1.474926 1.516480 1.549165 1.321350 1.434995 1.521209 1.554668 1.292016 1.558413 1.239325 1.362254 1.328051 1.179652 1.767102 2.079711 1.524280 2.154638 1.712612 1.784405 2.239883 2.218236 1.596904 1.697069 1.646524 1.489440 1.502298 1.315168 1.495750 1.505960 1.578335 1.906961 1.839695 1.651201 1.618675 1.521120 1.646171 1.659293 1.761286 1.665854 1.860356 2.125769 2.138566 2.374698 2.379355 1.890900 1.991497 2.025039 1.608356 1.644626 1.703041 1.391671 1.337859 1.330407 1.495913 1.633853 1.381893 1.486436 1.361159 1.336631 1.676093 1.243335 1.528001 1.360232 1.649679 1.551763 1.520339 1.424437 2.206546 2.275984 1.938826 2.254151 1.531069 1.585151 1.350948 1.051821 1.311500 1.562957 1.577965 1.618928 1.743609 1.880821 1.451286 1.490611 1.616147 2.063782 1.528809 1.642417 1.893219 1.627811 1.801054 1.464375 1.502422 1.346024 1.380553 1.717150 1.870360 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0.74672 0.48810 0.90983 0.89971 0.80456 -0.09295 -0.20356 0.21020 1.17434 0.81381 0.75109 0.47380 0.91357 0.89790 0.79524 -0.11881 -0.31948 0.15132 1.17434 0.81397 0.74656 0.57502 0.93782 0.89709 0.78893 0.13387 0.13535 0.22364 1.17428 0.81404 0.74231 0.56917 0.90508 0.93785 0.80560 0.13768 0.21953 0.24748 1.17427 0.81401 0.74185 0.57240 0.89353 0.95049 0.80275 0.12399 0.18940 0.24016 1.17427 0.81426 0.73109 0.72774 0.96110 0.94715 0.77111 0.22809 0.22419 0.09541 1.17434 0.81397 0.74648 0.58427 0.92197 0.91278 0.78883 0.16852 0.17212 0.24024 1.17426 0.81401 0.74166 0.56978 0.89599 0.94294 0.81162 0.07962 0.22406 0.25488 1.17436 0.81391 0.76934 0.33204 0.76743 0.94978 0.84973 -0.02442 -0.00681 0.20275 1.17438 0.81387 0.76932 0.33888 0.86305 0.85032 0.85044 -0.04365 0.01301 0.19742 1.17427 0.81402 0.74168 0.57841 0.90300 0.92829 0.81545 0.15207 0.21271 0.24966 1.17438 0.81385 0.76938 0.34672 0.87167 0.84756 0.84263 -0.05852 0.01404 0.19813 1.17438 0.81387 0.77049 0.33877 0.76163 0.94324 0.85698 -0.02403 0.00833 0.18383 1.17467 0.81365 0.78635 0.33618 0.78117 0.79012 0.92466 0.21879 0.21319 0.10794 1.17462 0.81398 0.77754 0.62153 0.82296 0.64935 1.01933 0.06025 0.05505 0.21086 1.17462 0.81398 0.77755 0.61994 0.82445 0.66911 1.00008 0.06214 0.06010 0.20290 0.50887 0.22860 0.51777 0.25663 0.51085 0.22542 0.51181 0.23184 0.51040 0.25756 0.51312 0.25810 0.51187 0.22539 0.51623 0.24153 0.50909 0.19629 0.51084 0.22343 0.51376 0.24912 0.51435 0.24156 0.51435 0.24278 0.51374 0.24828 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 O O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.259243 -0.261751 -0.260393 -0.258996 -0.241847 -0.002546 0.114890 -0.363961 0.287533 0.350416 0.301196 0.249342 0.467205 -0.426587 -0.553023 -0.502865 -0.674398 -0.523519 -0.508808 0.171895 0.172977 -0.569565 0.180157 0.172504 -0.146729 -0.205457 -0.204864 0.262527 0.225603 0.263735 0.256352 0.232048 0.228786 0.262735 0.242237 0.294624 0.265730 0.237113 0.244098 0.242868 0.237982 0.00000 2.30495332e-01 -5.00098579e-01 1.37506473e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5859 -1.2711 3.4951 3.7649 -119.7856 -153.4655 -163.7633 -4.6761 1.4135 14.5347 25.8859 -7.7941 -18.0918 -4.6761 1.4135 14.5347 0.9520 -18.2060 17.8820 4.5065 -1.5536 -16.7328 -6.5617 -21.8819 14.0878 5.3938 -9934.7853 -2057.1133 -864.2858 -633.4572 -56.5079 150.2284 101.5217 15.8713 41.1581 -2604.9142 -2215.0880 -558.8006 -51.9747 51.0849 -26.4584 0 -1217.4163285 6.776E-9 7.885E-6 19.2455322,-5.7946902,-13.450842,-3.4765542,1.0509229,10.8062163 C01 [X(C21H14N2O4)] 0.2304953 -0.5000986 1.3750647 @ 0.000006963 -0.000016431 0.000014672 -0.000027320 -0.000003068 0.000013127 -0.000014922 -0.000001111 0.000000341 -0.000000025 -0.000007821 -0.000000374 -0.000009857 -0.000007962 -0.000016048 0.000001422 -0.000004809 0.000008606 -0.000002139 0.000009073 0.000006873 0.000014528 -0.000001092 0.000000967 0.000005226 -0.000012503 -0.000004403 -0.000016531 -0.000004210 0.000002933 0.000000273 0.000009661 0.000003491 0.000005621 0.000004713 0.000000950 -0.000001346 -0.000011931 -0.000006012 0.000007973 0.000008170 0.000004064 0.000016683 0.000004286 0.000001173 0.000004577 -0.000005429 0.000001891 -0.000001030 0.000003267 0.000013215 -0.000007506 0.000001667 0.000002787 -0.000003683 -0.000000291 -0.000000050 -0.000014692 0.000008980 -0.000005996 0.000022298 -0.000012533 -0.000000720 0.000005955 -0.000002895 0.000000942 0.000014215 -0.000011446 -0.000006494 0.000003162 0.000005963 -0.000000244 -0.000004068 0.000004715 -0.000012214 0.000007103 0.000036838 -0.000001824 -0.000006056 0.000011616 -0.000004546 -0.000001337 -0.000000563 -0.000001631 -0.000001078 -0.000002714 0.000001109 -0.000002062 0.000001480 -0.000000556 0.000000471 0.000001725 0.000002042 -0.000001051 0.000001817 -0.000003784 -0.000002767 0.000001725 -0.000003746 -0.000000680 0.000001630 -0.000002974 0.000003320 -0.000002359 0.000001239 0.000000501 -0.000000300 -0.000003462 -0.000001256 -0.000001048 -0.000000114 -0.000001438 -0.000002080 0.000002228 0.000000852 0.000000859 0.000000893 0.000000473 -0.000002298 -0.000004094 -0.000000771 -0.000003289 -0.000004257 344.2356999999997 AuxInfo=1/0/N:17,18,14,22,19,16,15,25,27,26,13,9,12,11,10,8,24,23,21,20,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:41OOOONN1C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C2CCHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s8;s9s10;s7;s12;s9;s10;s11;s5;s13s14;s12;s1s15;s2s16s20;s13;s3s19;s4s22s23;s6s8;s1s2;s3s4;s8;s14;s15;s16;s17;s17;s17;s18;s19;s22;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000196321 EM64L-G09RevD.01 31-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C21H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.2356999999997 0 1 AuxInfo=1/0/N:17,18,14,22,19,16,15,25,27,26,13,9,12,11,10,8,24,23,21,20,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:41OOOONN1C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C2CCHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s8;s9s10;s7;s12;s9;s10;s11;s5;s13s14;s12;s1s15;s2s16s20;s13;s3s19;s4s22s23;s6s8;s1s2;s3s4;s8;s14;s15;s16;s17;s17;s17;s18;s19;s22;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20280.inp" -scrdir="/scratch/" chk=000196321-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 000196321 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000140 0.000032 0.059016 0.009944 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.808910e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2282.6180195324 298 704 298 93 93 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 41 41 41 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 0 344.2356999999997 AuxInfo=1/0/N:17,18,14,22,19,16,15,25,27,26,13,9,12,11,10,8,24,23,21,20,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:41OOOONN1C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C2CCHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s8;s9s10;s7;s12;s9;s10;s11;s5;s13s14;s12;s1s15;s2s16s20;s13;s3s19;s4s22s23;s6s8;s1s2;s3s4;s8;s14;s15;s16;s17;s17;s17;s18;s19;s22;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.398285 0.000000 11.396057 11.219049 0.000000 12.123607 11.472793 2.395817 0.000000 6.174320 6.433790 5.282877 6.450603 0.000000 6.480641 7.100448 7.030982 8.120218 3.496872 0.000000 6.509946 6.239267 5.012652 5.652820 1.438226 3.910969 0.000000 5.088613 5.710173 6.599223 7.767814 1.481489 2.684941 2.446340 0.000000 5.696601 5.058179 6.254307 6.523620 2.472372 4.198224 1.419228 2.831748 0.000000 3.759723 4.176915 7.687564 8.536860 2.504347 3.529434 2.890576 1.533377 2.503326 0.000000 4.216134 3.774083 7.514981 7.968468 2.860687 4.177326 2.503068 2.520845 1.481134 1.426832 0.000000 7.931939 7.505275 3.774220 4.213574 2.479517 4.698914 1.439783 3.716362 2.490856 4.326737 3.835690 0.000000 8.563250 7.739332 4.206688 3.774971 3.800891 5.636849 2.489537 4.890958 2.876322 5.200589 4.354688 1.452258 0.000000 6.567141 5.438074 6.489512 6.221560 3.773687 5.172351 2.453494 4.233255 1.433570 3.814905 2.549043 2.852343 2.458912 0.000000 2.527502 3.641696 9.013277 9.941624 3.746561 4.271833 4.294890 2.568271 3.826052 1.418476 2.493328 5.732848 6.596849 5.031209 0.000000 3.647784 2.518821 8.756223 8.978428 4.255214 5.336194 3.798741 3.843925 2.547067 2.464333 1.430927 5.010656 5.246509 3.019506 2.884491 0.000000 6.528213 6.909164 5.388875 6.749602 1.486209 4.812711 2.496230 2.495432 3.484307 3.302011 3.729203 3.216297 4.524216 4.712976 4.262920 4.947553 0.000000 7.930450 6.791996 5.637533 5.002962 4.276920 5.810200 2.838787 5.065779 2.463307 4.962866 3.823183 2.484086 1.432859 1.391856 6.269292 4.390809 5.119559 0.000000 8.908148 8.736190 2.510136 3.642655 2.885178 5.040253 2.510841 4.231472 3.810686 5.203770 5.013420 1.442079 2.506080 4.292537 6.556552 6.287301 3.294600 3.803123 0.000000 1.416191 2.321360 10.021312 10.717028 4.843587 5.354309 5.104138 3.821142 4.295448 2.398219 2.815746 6.524022 7.164361 5.233475 1.394764 2.458100 5.321147 6.579735 7.523537 0.000000 2.324953 1.418148 9.900732 10.283986 5.036732 5.795562 4.898723 4.305493 3.793145 2.773414 2.415985 6.217256 6.586676 4.402612 2.447783 1.391856 5.596465 5.778568 7.401578 1.412971 0.000000 10.001775 9.125991 3.639514 2.513029 4.988605 6.714852 3.812606 6.176105 4.317260 6.610317 5.795395 2.509977 1.440963 3.774239 8.014353 6.653734 5.561620 2.498248 2.900928 8.603857 8.007521 0.000000 10.224171 9.905244 1.416526 2.330185 4.263340 6.164885 3.744262 5.601320 4.904425 6.538453 6.224438 2.414095 2.806744 5.075471 7.909452 7.419909 4.560931 4.237809 1.380565 8.829523 8.610431 2.456975 0.000000 10.713212 10.079261 2.328666 1.415326 5.133850 6.914164 4.254522 6.433390 5.110686 7.140147 6.553575 2.815468 2.414599 4.872668 8.548163 7.578527 5.539013 3.734085 2.462176 9.305504 8.876147 1.381236 1.428086 0.000000 5.760088 6.385736 6.696159 7.836269 2.438644 1.192684 3.049362 1.492484 3.392226 2.490424 3.273977 4.061906 5.132330 4.576206 3.369521 4.538480 3.717323 5.313026 4.489455 4.550847 5.015687 6.325488 5.752953 6.553971 0.000000 1.489041 1.486893 12.118517 12.584050 7.062627 7.396401 7.128857 6.107793 6.085825 4.638831 4.665784 8.486996 8.891525 6.668182 3.671983 3.668274 7.479365 8.047750 9.613702 2.302822 2.305211 10.310959 10.861930 11.175028 6.730583 0.000000 12.533139 12.150030 1.484861 1.486091 6.538767 8.116199 6.040824 7.852310 7.132429 8.840474 8.499911 4.666139 4.661584 7.095583 10.210489 9.651205 6.722846 6.023548 3.661747 11.136073 10.880743 3.660593 2.310394 2.308492 7.872026 13.148321 0.000000 5.136958 6.161103 7.026206 8.442806 2.098453 3.174968 3.364530 1.106796 3.862029 2.167948 3.405373 4.542932 5.820552 5.285379 2.677854 4.603903 2.534378 6.095260 4.815445 4.050961 4.817925 7.046550 6.183710 7.163161 2.096241 6.341689 8.374823 0.000000 6.322036 4.874779 7.556096 7.143330 4.657549 5.711178 3.444890 4.878295 2.190392 4.159095 2.775395 3.946590 3.444737 1.094851 5.175170 2.716241 5.587860 2.150064 5.385812 5.096053 4.050291 4.646435 6.140421 5.839717 5.178741 6.191857 8.097652 5.921449 0.000000 2.845028 4.496035 9.348775 10.496454 4.108156 4.330192 4.934889 2.805056 4.701432 2.198705 3.487109 6.340612 7.347044 5.985757 1.093797 3.978281 4.490684 7.161219 6.978975 2.175493 3.445293 8.729561 8.355953 9.133348 3.496527 4.220822 10.625577 2.495197 6.205438 0.000000 4.483703 2.812715 8.926637 8.860151 4.912686 6.092615 4.175557 4.729322 2.810108 3.467134 2.210310 5.173347 5.108656 2.742471 3.975357 1.091863 5.587811 4.036713 6.546328 3.443469 2.161357 6.435077 7.543957 7.499338 5.361657 4.194407 9.682999 5.563319 2.132762 5.069041 0.000000 5.862874 6.210243 6.320869 7.493848 2.171780 5.404922 2.951251 2.807568 3.545993 3.106133 3.484078 3.859304 4.989626 4.761950 3.856217 4.477486 1.111641 5.345366 4.196522 4.739701 4.993436 6.112350 5.424850 6.255830 4.234650 6.766801 7.593620 2.794315 5.494455 4.157389 5.124462 0.000000 6.858786 7.569973 5.656733 7.320929 2.132220 4.890244 3.403286 2.772648 4.435580 3.815767 4.540083 4.054029 5.442916 5.720975 4.565033 5.773776 1.104929 6.125742 3.833734 5.756821 6.259054 6.396699 5.054260 6.200756 3.860884 7.962855 7.082191 2.384156 6.590213 4.526350 6.513771 1.803577 0.000000 7.473954 7.628097 4.586658 5.912961 2.120600 5.509984 2.654406 3.429900 3.790271 4.210356 4.363066 2.875151 4.105754 4.787997 5.267685 5.542418 1.101170 4.907174 2.724229 6.239512 6.347574 4.939680 3.817296 4.786398 4.499277 8.326746 5.880477 3.587372 5.747615 5.569067 6.017049 1.789294 1.786928 0.000000 8.666799 7.295350 6.218544 5.165142 5.372597 6.719275 3.934451 6.128312 3.455504 5.934140 4.706018 3.473557 2.183405 2.160880 7.187209 5.045807 6.184647 1.095679 4.682729 7.365554 6.428515 2.712287 4.878237 4.081347 6.309856 8.628697 6.365742 7.171103 2.476238 8.122533 4.490893 6.369965 7.201702 5.915379 0.000000 8.721992 8.845521 2.832910 4.496365 2.547885 4.686728 2.754840 3.822350 4.165571 5.020744 5.134210 2.204188 3.495653 4.935672 6.277372 6.496651 2.805600 4.680942 1.091379 7.382937 7.466896 3.990870 2.167377 3.459300 4.099810 9.577084 4.209008 4.194131 6.012673 6.538294 6.919859 3.853879 3.063899 2.377422 5.634933 0.000000 10.598247 9.508829 4.493967 2.833672 5.960578 7.536479 4.694331 7.082517 4.960149 7.374383 6.419057 3.503195 2.207687 4.132687 8.756536 7.107820 6.552946 2.745588 3.993901 9.222915 8.492264 1.093094 3.455906 2.166393 7.199302 10.773301 4.208630 8.001697 4.817985 9.539556 6.733303 7.020260 7.431891 5.936923 2.501901 5.083481 0.000000 2.123350 2.123450 12.673030 13.095101 7.644729 7.498809 7.669667 6.589597 6.578333 5.161071 5.187599 9.015457 9.372702 7.082972 4.205652 4.201335 8.216417 8.469979 10.163880 2.924341 2.926146 10.787245 11.402849 11.685031 6.991358 1.106201 13.674062 6.866291 6.527481 4.692416 4.674926 7.596319 8.681017 9.086399 9.001007 10.138902 11.214880 0.000000 2.119809 2.118811 12.835305 13.303076 7.793218 8.385480 7.892998 6.909619 6.879499 5.455208 5.480978 9.238516 9.638622 7.444907 4.448053 4.444153 8.042553 8.798247 10.349322 3.121057 3.124538 11.042970 11.591497 11.904287 7.656923 1.100242 13.875583 7.058652 6.962577 4.910534 4.875111 7.225330 8.509028 8.863165 9.357200 10.303976 11.493123 1.842812 0.000000 13.267110 12.886778 2.117077 2.117460 7.258488 9.070158 6.824258 8.627949 7.936958 9.614010 9.284558 5.469458 5.471708 7.910937 10.961551 10.415272 7.249406 6.826064 4.428155 11.885634 11.634425 4.434371 3.117381 3.117334 8.760066 13.891957 1.100682 9.081695 8.912763 11.358976 10.432315 8.075799 7.566726 6.319006 7.136977 4.897666 4.900786 14.472118 14.568685 0.000000 13.016568 12.679463 2.121008 2.121405 7.026790 8.140364 6.549406 8.233993 7.622769 9.283888 8.985347 5.205758 5.192483 7.571566 10.653797 10.166344 7.366676 6.506875 4.208130 11.614026 11.389581 4.197519 2.947087 2.942393 8.056577 13.648790 1.105790 8.767210 8.549683 11.035987 10.220164 8.300888 7.664680 6.621017 6.814107 4.680590 4.675377 14.104958 14.432056 1.841749 0.000000 C21H14N2O4 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 0 344.2356999999997 AuxInfo=1/0/N:17,18,14,22,19,16,15,25,27,26,13,9,12,11,10,8,24,23,21,20,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:41OOOONN1C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C2CCHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s8;s9s10;s7;s12;s9;s10;s11;s5;s13s14;s12;s1s15;s2s16s20;s13;s3s19;s4s22s23;s6s8;s1s2;s3s4;s8;s14;s15;s16;s17;s17;s17;s18;s19;s22;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5165978 0.0945864 0.0862177 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= 18145 NPrTT= 95004 LenC2= 14944 LenP2D= 47454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 2.32D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 280 281 281 281 281 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1217.14132364802 -1217.14119737503 0.000126272992 -1217.30440488749 -0.163207512460 -1216.87187231644 0.432532571048 -1217.37557298295 -0.503700666509 -1217.41367127092 -0.038098287971 -1217.41587102212 -0.002199751204 -1217.41612802317 -0.000257001047 -1217.41615894193 -0.000030918759 -1217.41631009594 -0.000151154008 -1217.41631226447 -0.000002168536 -1217.41629926021 0.000013004266 -1217.41632048333 -0.000021223128 -1217.41632165861 -0.000001175278 -1217.41632168438 -0.000000025769 -1217.41632168514 -0.000000000760 -1217.41632168526 -0.000000000123 -1217.41632168524 0.000000000027 -1217.41632169 18 1.211686807003e+03 -7.403910269937e+03 2.692189121716e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289108 IEndB= 289108 NGot= 939524096 MDV= 939340731 LenX= 939340731 LenY= 939251486 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 1.43D+03 2.12D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 3.15D+02 3.83D+00. 123 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 2.04D+00 1.24D-01. 123 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 2.21D-03 3.93D-03. 109 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 4.55D-07 3.69D-05. 26 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 5.60D-11 5.12D-07. 3 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 9.52D-15 7.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 630 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 284.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 477.174 8.382 232.762 -2.385 11.020 142.090 883.026 26.875 529.933 -3.173 43.445 254.347 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7153.600S 2017-10-31T20:55:22.000+01:00 -18.82217 -18.82108 -18.81906 -18.81847 -14.02808 -14.01382 -10.02706 -10.02436 -9.99021 -9.98198 -9.98167 -9.97834 -9.97784 -9.94861 -9.94566 -9.93451 -9.93423 -9.93362 -9.92978 -9.92745 -9.92707 -9.92541 -9.92315 -9.91899 -9.91616 -9.91048 -9.90870 -1.03966 -1.03711 -0.95602 -0.95369 -0.88788 -0.83280 -0.80548 -0.80399 -0.76369 -0.73484 -0.72036 -0.70738 -0.68611 -0.67874 -0.67068 -0.64083 -0.62361 -0.60526 -0.58727 -0.58010 -0.57043 -0.55935 -0.53551 -0.51113 -0.49953 -0.48718 -0.48385 -0.47239 -0.46990 -0.46786 -0.45840 -0.44868 -0.43810 -0.42521 -0.41613 -0.41287 -0.40901 -0.40731 -0.39665 -0.39052 -0.38087 -0.37552 -0.37116 -0.36967 -0.36549 -0.36072 -0.34016 -0.33577 -0.33363 -0.33205 -0.32705 -0.32301 -0.31855 -0.31637 -0.30746 -0.30486 -0.29681 -0.29397 -0.28774 -0.26142 -0.26017 -0.23468 -0.21266 -0.20454 -0.18867 -0.17823 -0.08033 -0.06326 -0.05293 -0.02534 -0.02013 -0.00776 -0.00247 0.01758 0.02097 0.04126 0.04568 0.05024 0.06090 0.06699 0.07196 0.08572 0.09100 0.09438 0.09628 0.10035 0.10631 0.11203 0.11548 0.12575 0.13456 0.13796 0.14347 0.14725 0.15047 0.15508 0.17006 0.17199 0.17320 0.17376 0.17899 0.18099 0.19408 0.20815 0.21233 0.21784 0.22164 0.22729 0.22926 0.23402 0.23428 0.23761 0.23978 0.24333 0.24620 0.25276 0.26282 0.26547 0.27136 0.27750 0.28113 0.28517 0.28866 0.29320 0.31103 0.31335 0.31970 0.32259 0.32388 0.33263 0.33694 0.33949 0.34392 0.35104 0.35493 0.35868 0.36278 0.36872 0.37418 0.38055 0.38193 0.38552 0.39233 0.39609 0.39904 0.40126 0.40592 0.41175 0.42170 0.43062 0.43476 0.43933 0.44531 0.44799 0.45936 0.46963 0.48130 0.48360 0.48727 0.49545 0.50000 0.51136 0.51637 0.52653 0.53986 0.54538 0.55112 0.55813 0.56886 0.57964 0.59516 0.59875 0.60745 0.61917 0.62492 0.64131 0.64959 0.65897 0.66361 0.67176 0.67817 0.70145 0.72913 0.73506 0.75056 0.75427 0.76508 0.77631 0.78879 0.79050 0.80119 0.80452 0.80949 0.81645 0.82351 0.82664 0.83531 0.84358 0.86015 0.88153 0.89810 0.90851 0.93788 0.94239 0.95502 0.95612 0.96730 0.97515 0.98202 0.99366 1.00819 1.01341 1.02344 1.03587 1.04886 1.06129 1.06872 1.08228 1.09218 1.11143 1.12906 1.13992 1.14502 1.15824 1.18116 1.18394 1.19811 1.21353 1.24090 1.24937 1.26322 1.30376 1.31256 1.33133 1.34311 1.36421 1.40024 1.42078 1.44641 1.59369 1.73819 1.74718 1.75847 1.77070 22.23927 22.38905 22.44275 22.45192 22.46669 22.51871 22.55419 22.55709 22.56489 22.58333 22.59766 22.63444 22.65373 22.69235 22.70581 22.72040 22.73128 22.76796 22.77001 22.78985 22.81625 31.48704 31.58522 41.51945 41.52396 41.53875 41.54331 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 O O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.259262 -0.261793 -0.260362 -0.258967 -0.242015 -0.002518 0.115158 -0.363974 0.287390 0.350373 0.301210 0.249348 0.467028 -0.426630 -0.553042 -0.502854 -0.674325 -0.523507 -0.508639 0.171870 0.173031 -0.569470 0.180154 0.172473 -0.146761 -0.205371 -0.204907 0.262537 0.225597 0.263750 0.256398 0.232021 0.228767 0.262742 0.242231 0.294580 0.265700 0.237095 0.244074 0.242885 0.237986 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O N N C C C C C C C C C C C C C C C C C C C C C -0.259262 -0.261793 -0.260362 -0.258967 -0.242015 -0.002518 0.115158 -0.101437 0.287390 0.350373 0.301210 0.249348 0.467028 -0.201033 -0.289292 -0.246455 0.049205 -0.281276 -0.214059 0.171870 0.173031 -0.303770 0.180154 0.172473 -0.146761 0.275797 0.275964 0.00000 2.34985335e-01 3.88629923e-01 -1.40972573e+00 4.77173961e+02 8.38249652e+00 2.32762494e+02 -2.38546809e+00 1.10198326e+01 1.42090387e+02 -4.9130 -2.1231 -0.0007 -0.0002 0.0005 7.6682 28.4786 48.2539 66.6896 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.4506 48.2226 66.6887 73.6505 84.7948 93.4598 96.1175 106.0802 114.6652 145.0201 180.7735 190.1225 193.9097 210.9147 257.7893 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