Gaussian 09 GINC-KIMIK2033 CBGUSER 000227104 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 343.65659999999974 0 1 AuxInfo=1/0/N:24,25,14,21,16,22,23,12,9,17,11,8,13,10,15,19,18,20,1,6,7,4,5,2,3/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.1,23.1/rA:46ClOOO1O1NN2C3C3C3C3C3C3CC3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s6s10;s8;s7s12;s9;s13;s11;s15;s2s4s10;s1s7s17;s3s5s15;s17;s2;s3;s22;s23;s6;s12;s14;s14;s14;s16;s16;s16;s21;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15520.inp" -scrdir="/scratch/" chk=000227104.chk nprocshared=4 mem=7500MB #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 000227104 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 35 16 16 16 16 14 14 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 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 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 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 14 14 14 15 15 16 16 16 17 17 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 19 18 22 20 23 18 20 8 11 26 13 19 9 12 10 14 11 18 16 13 27 15 28 29 30 17 20 31 32 33 19 21 34 35 36 24 37 38 25 39 40 41 42 43 44 45 46 1.7068 1.375 1.4316 1.359 1.4313 1.2487 1.2243 1.3573 1.3704 1.0118 1.3764 1.3032 1.3577 1.4327 1.4168 1.4783 1.3774 1.4359 1.4762 1.3372 1.0875 1.4454 1.095 1.0946 1.0949 1.3371 1.4591 1.0949 1.095 1.0947 1.4735 1.4775 1.0945 1.0944 1.0944 1.5139 1.0953 1.0954 1.5138 1.0957 1.0957 1.0949 1.0951 1.0935 1.0936 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 18 20 8 8 11 13 6 6 9 8 8 10 9 9 11 6 6 10 8 8 13 7 7 12 9 9 9 28 28 29 13 13 17 11 11 11 31 31 32 15 15 19 2 2 4 1 1 7 3 3 5 17 17 17 34 34 35 2 2 2 24 24 37 3 3 3 25 25 39 22 22 22 41 41 42 23 23 23 44 44 45 2 3 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 22 23 11 26 26 19 9 12 12 10 14 14 11 18 18 10 16 16 13 27 27 12 15 15 28 29 30 29 30 30 17 20 20 31 32 33 32 33 33 19 21 21 4 10 10 7 17 17 5 15 15 34 35 36 35 36 36 24 37 38 37 38 38 25 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 117.5842 115.5977 108.5167 126.7071 124.7721 104.9184 109.7591 116.8756 133.3653 106.5144 127.1801 126.3055 107.3702 127.9918 124.638 107.8395 120.9253 131.2351 124.5782 116.3627 119.0169 123.8271 108.2156 127.9573 111.043 111.9821 110.5708 106.9301 108.6501 107.4975 110.6947 125.8172 123.4881 110.7138 111.8243 110.4347 107.5476 108.3294 107.8547 100.7634 134.3758 124.8608 122.5756 112.2913 125.1331 119.4702 125.1218 115.408 127.2393 108.9234 123.8372 111.5405 110.5869 110.573 107.7578 107.7496 108.5113 109.0106 109.3349 109.3181 109.8914 109.8733 109.3962 109.0055 109.4291 109.4399 109.7789 109.7873 109.3856 110.5872 110.5731 110.9641 106.8613 108.8622 108.8798 110.9605 110.5964 110.5977 108.8574 108.8514 106.8635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 18 18 18 23 23 20 20 20 11 11 26 26 8 8 26 26 19 19 13 13 6 6 12 12 6 6 9 9 8 8 14 14 8 8 8 10 10 10 9 9 18 18 9 9 11 11 6 6 6 10 10 10 8 8 27 27 7 7 12 12 13 13 20 20 13 13 17 17 15 15 21 21 15 15 15 19 19 19 2 2 2 37 37 37 38 38 38 3 3 3 39 39 39 40 40 40 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 18 18 22 22 22 20 20 23 23 23 8 8 8 8 11 11 11 11 13 13 19 19 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 14 14 11 11 11 11 18 18 18 18 16 16 16 16 16 16 13 13 13 13 15 15 15 15 17 17 17 17 20 20 20 20 19 19 19 19 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 4 10 24 37 38 5 15 25 39 40 9 12 9 12 10 16 10 16 12 15 1 17 10 14 10 14 13 27 13 27 11 18 11 18 28 29 30 28 29 30 6 16 6 16 2 4 2 4 31 32 33 31 32 33 7 15 7 15 17 20 17 20 19 21 19 21 3 5 3 5 1 7 1 7 34 35 36 34 35 36 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 -0.0056 -179.9456 -179.9982 -59.8483 59.8839 -0.002 -179.9695 179.9968 -59.9367 59.9136 -0.0332 179.9773 -179.3174 0.6931 0.0423 -179.9995 179.3437 -0.6981 179.9253 -0.0382 -179.9908 0.0177 0.0108 179.9979 179.9979 -0.015 31.7076 -150.6874 -148.2788 29.3262 0.0153 -179.9985 -179.9719 0.0142 -133.4161 -13.9589 105.8963 46.5686 166.0258 -74.1191 -0.0353 -179.9875 179.978 0.0257 29.9435 -149.9947 -150.0726 29.9893 -130.2234 -10.3126 109.7975 49.7236 169.6344 -70.2555 0.045 -179.999 -177.5011 2.455 0.0488 -179.9533 -179.9128 0.0852 -0.0348 179.9762 179.9672 -0.0218 -90.0303 90.0008 89.9674 -90.0015 -179.9795 0.0114 0.0109 -179.9982 -0.0337 119.8691 -119.9167 179.9795 -60.1178 60.0965 59.1443 -59.0157 -179.9421 -60.6619 -178.8219 60.2518 178.9191 60.7591 -60.1673 179.9927 -59.0959 59.088 60.1424 -178.9462 -60.7623 -60.1387 60.7726 178.9565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 276 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 46 46 46 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= 19306 NPrTT= 97607 LenC2= 15361 LenP2D= 46548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.48D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00114 0.00404 0.00471 0.00488 0.00579 0.00646 0.00908 0.01225 0.01533 0.01605 0.01691 0.01746 0.01768 0.01933 0.01967 0.02022 0.02054 0.02168 0.02242 0.02263 0.02358 0.02538 0.02614 0.02946 0.03883 0.05433 0.05477 0.05482 0.05552 0.05649 0.05672 0.05712 0.05813 0.05821 0.06067 0.06881 0.07180 0.07292 0.07385 0.07430 0.07542 0.08129 0.11049 0.11293 0.12594 0.13576 0.13587 0.15348 0.15943 0.15950 0.15976 0.15989 0.15994 0.16000 0.16002 0.16008 0.16009 0.16011 0.16019 0.16041 0.16107 0.16195 0.17377 0.20972 0.21928 0.22140 0.23267 0.23855 0.24102 0.24458 0.24906 0.24969 0.24998 0.25033 0.25056 0.25108 0.25182 0.25380 0.25609 0.26044 0.27717 0.29142 0.30922 0.30984 0.31584 0.32882 0.33925 0.33998 0.34112 0.34125 0.34164 0.34192 0.34203 0.34232 0.34236 0.34241 0.34247 0.34250 0.34264 0.34286 0.34312 0.34338 0.34380 0.34409 0.34502 0.34728 0.34840 0.35033 0.35323 0.36145 0.37168 0.38170 0.39253 0.40118 0.41169 0.41911 0.42722 0.44649 0.46251 0.47701 0.48935 0.49526 0.50620 0.52331 0.52607 0.53598 0.62958 0.64822 0.76368 0.83154 0.88572 RFO step: Lambda=-3.48527900D-07. 1 2 3 0.00173276 0.00000185 0.00000000 0.00000138 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 3.40328 2.65409 2.82324 2.64920 2.82455 2.38575 2.38802 2.67040 2.57287 1.97776 2.68850 2.53183 2.70620 2.67566 2.71133 2.83879 2.72289 2.77120 2.82794 2.65072 2.06870 2.76618 2.08708 2.08346 2.08689 2.67639 2.77652 2.08692 2.08449 2.08590 2.74250 2.83460 2.08701 2.08711 2.08390 2.88280 2.08853 2.08828 2.88249 2.08832 2.08840 2.08555 2.08556 2.08879 2.08871 2.08543 2.08544 2.01266 2.01575 1.93300 2.05356 2.29662 1.82872 1.87627 2.12127 2.28564 1.85444 2.18574 2.24300 1.88687 2.26630 2.13002 1.87419 2.13974 2.26925 2.17150 2.07843 2.03326 2.12241 1.91088 2.24990 1.93575 1.94785 1.93586 1.89712 1.84631 1.89759 1.86914 2.16327 2.25077 1.93201 1.93964 1.93182 1.90735 1.83990 1.91042 1.80894 2.27880 2.19544 2.12952 1.96492 2.18874 2.11183 2.16426 2.00710 2.12629 1.96451 2.19239 1.93805 1.93878 1.93210 1.85190 1.90064 1.90012 1.86490 1.89157 1.89290 1.96379 1.96417 1.88421 1.86289 1.89186 1.89113 1.96552 1.96504 1.88493 1.93738 1.93781 1.91498 1.89269 1.88986 1.88979 1.91602 1.93674 1.93687 1.89039 1.89034 1.89219 -0.00287 3.13810 3.13399 -1.02888 1.01247 -0.00107 3.13984 -3.12728 -1.00590 1.03550 0.00016 3.14119 3.14094 -0.00121 -0.00030 3.14050 -3.14093 -0.00013 3.13806 -0.00054 -3.14071 -0.00004 0.00005 3.14151 -3.14091 0.00055 0.00159 -3.14149 -3.14071 -0.00061 -0.00022 -3.14072 3.14151 0.00101 -2.11399 0.00411 2.12290 1.02744 -3.13764 -1.01886 0.00032 -3.14040 3.14092 0.00021 -0.00191 3.13904 3.14091 -0.00133 -2.09514 0.02779 2.15448 1.04547 -3.11480 -0.98810 0.00062 3.13859 -3.13952 -0.00155 0.00093 3.13988 -3.13739 0.00157 -0.00088 3.14054 -3.13966 0.00176 -3.13881 0.00207 -0.00046 3.14042 3.14125 0.00061 -0.00019 -3.14083 -1.02851 1.02805 3.14128 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-0.00010 0.00027 -0.00013 0.00008 0.00005 -0.00001 -0.00010 -0.00001 0.00005 -0.00007 -0.00009 -0.00006 -0.00017 0.00000 -0.00001 0.00002 0.00004 -0.00006 -0.00005 -0.00001 0.00004 -0.00011 -0.00019 0.00013 0.00000 -0.00006 -0.00007 -0.00007 -0.00002 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00005 -0.00009 0.00006 0.00020 -0.00027 -0.00009 0.00003 0.00006 -0.00009 -0.00006 0.00011 -0.00004 0.00005 0.00005 -0.00010 -0.00008 -0.00005 0.00013 -0.00002 -0.00014 0.00016 -0.00004 -0.00010 0.00014 -0.00010 0.00005 0.00013 -0.00001 -0.00004 -0.00003 0.00015 0.00026 -0.00040 -0.00003 0.00002 0.00005 0.00018 -0.00005 -0.00017 -0.00014 -0.00032 0.00046 0.00009 0.00006 -0.00015 -0.00015 -0.00003 0.00019 0.00022 -0.00044 0.00022 0.00017 0.00010 0.00010 -0.00055 -0.00020 0.00035 -0.00008 -0.00007 -0.00022 0.00018 0.00006 0.00012 0.00007 0.00003 0.00010 -0.00011 -0.00005 -0.00003 0.00002 -0.00002 0.00001 0.00003 0.00000 -0.00003 0.00001 0.00006 -0.00008 0.00003 0.00001 -0.00002 0.00015 -0.00005 0.00168 0.00180 0.00178 0.00011 0.00042 -0.00189 -0.00196 -0.00192 -0.00033 0.00078 -0.00075 0.00036 0.00058 0.00037 0.00108 0.00087 0.00013 -0.00033 0.00024 0.00076 -0.00006 -0.00055 -0.00131 -0.00179 -0.00070 -0.00068 0.00070 0.00072 0.00041 -0.00006 0.00091 0.00044 0.00106 0.00101 0.00109 0.00047 0.00042 0.00050 -0.00061 -0.00038 -0.00018 0.00005 -0.00065 -0.00085 -0.00118 -0.00138 -0.00274 -0.00252 -0.00269 -0.00300 -0.00278 -0.00295 0.00008 0.00064 0.00007 0.00062 -0.00020 0.00016 -0.00070 -0.00034 0.00059 0.00006 0.00021 -0.00032 -0.00045 -0.00012 -0.00001 0.00032 -0.00035 -0.00088 0.00015 -0.00038 -0.00079 -0.00130 -0.00072 -0.00143 -0.00194 -0.00136 0.00050 0.00046 0.00051 0.00054 0.00051 0.00055 0.00021 0.00017 0.00022 -0.00170 -0.00162 -0.00167 -0.00172 -0.00165 -0.00169 -0.00156 -0.00149 -0.00153 3.40373 2.65400 2.82367 2.64938 2.82447 2.38578 2.38785 2.67018 2.57294 1.97767 2.68877 2.53170 2.70629 2.67572 2.71132 2.83870 2.72287 2.77125 2.82787 2.65062 2.06864 2.76601 2.08708 2.08346 2.08691 2.67643 2.77646 2.08686 2.08448 2.08594 2.74239 2.83441 2.08714 2.08711 2.08384 2.88274 2.08846 2.08826 2.88251 2.08832 2.08840 2.08553 2.08554 2.08880 2.08871 2.08541 2.08543 2.01261 2.01566 1.93307 2.05376 2.29636 1.82862 1.87630 2.12133 2.28555 1.85438 2.18585 2.24295 1.88691 2.26635 2.12992 1.87412 2.13969 2.26938 2.17148 2.07829 2.03342 2.12236 1.91078 2.25004 1.93565 1.94790 1.93598 1.89711 1.84627 1.89756 1.86929 2.16353 2.25037 1.93198 1.93966 1.93187 1.90752 1.83985 1.91025 1.80880 2.27848 2.19590 2.12961 1.96498 2.18859 2.11167 2.16423 2.00729 2.12650 1.96407 2.19261 1.93822 1.93888 1.93220 1.85135 1.90044 1.90047 1.86482 1.89149 1.89268 1.96397 1.96423 1.88433 1.86296 1.89189 1.89123 1.96541 1.96499 1.88490 1.93739 1.93779 1.91499 1.89272 1.88986 1.88976 1.91603 1.93680 1.93680 1.89042 1.89036 1.89217 -0.00272 3.13805 3.13566 -1.02708 1.01424 -0.00096 3.14027 -3.12917 -1.00785 1.03358 -0.00017 -3.14122 3.14019 -0.00085 0.00028 3.14087 -3.13986 0.00073 3.13819 -0.00087 -3.14047 0.00072 -0.00002 3.14096 3.14096 -0.00125 0.00089 3.14101 -3.14001 0.00011 0.00018 -3.14079 -3.14077 0.00145 -2.11293 0.00513 2.12399 1.02791 -3.13722 -1.01836 -0.00028 -3.14077 3.14074 0.00025 -0.00255 3.13819 3.13974 -0.00271 -2.09787 0.02527 2.15179 1.04247 -3.11758 -0.99105 0.00070 3.13922 -3.13945 -0.00093 0.00073 3.14005 -3.13809 0.00123 -0.00029 3.14060 -3.13946 0.00144 -3.13926 0.00194 -0.00046 3.14074 3.14090 -0.00027 -0.00004 -3.14121 -1.02930 1.02675 3.14056 2.11145 -2.11568 -0.00188 1.04941 -1.05737 3.13755 -1.02450 -3.13129 1.06363 3.12494 1.01816 -1.07011 -3.13895 -1.04983 1.05518 1.07019 -3.12387 -1.01886 -1.06596 1.02316 3.12817 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000027 0.007787 0.001733 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.214371e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 14 14 14 15 15 16 16 16 17 17 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 19 18 22 20 23 18 20 8 11 26 13 19 9 12 10 14 11 18 16 13 27 15 28 29 30 17 20 31 32 33 19 21 34 35 36 24 37 38 25 39 40 41 42 43 44 45 46 1.8009 1.4045 1.494 1.4019 1.4947 1.2625 1.2637 1.4131 1.3615 1.0466 1.4227 1.3398 1.4321 1.4159 1.4348 1.5022 1.4409 1.4665 1.4965 1.4027 1.0947 1.4638 1.1044 1.1025 1.1043 1.4163 1.4693 1.1043 1.1031 1.1038 1.4513 1.5 1.1044 1.1045 1.1028 1.5255 1.1052 1.1051 1.5253 1.1051 1.1051 1.1036 1.1036 1.1053 1.1053 1.1036 1.1036 -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 = -0.0001|-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 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 18 20 8 8 11 13 6 6 9 8 8 10 9 9 11 6 6 10 8 8 13 7 7 12 9 9 9 28 28 29 13 13 17 11 11 11 31 31 32 15 15 19 2 2 4 1 1 7 3 3 5 17 17 17 34 34 35 2 2 2 24 24 37 3 3 3 25 25 39 22 22 22 41 41 42 23 23 23 44 44 45 2 3 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 22 23 11 26 26 19 9 12 12 10 14 14 11 18 18 10 16 16 13 27 27 12 15 15 28 29 30 29 30 30 17 20 20 31 32 33 32 33 33 19 21 21 4 10 10 7 17 17 5 15 15 34 35 36 35 36 36 24 37 38 37 38 38 25 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 115.3168 115.494 110.753 117.6601 131.5869 104.7777 107.5023 121.5399 130.9578 106.2519 125.234 128.5142 108.1095 129.8496 122.0409 107.3834 122.5983 130.0182 124.4177 119.0851 116.4972 121.6049 109.4853 128.9096 110.9104 111.6038 110.9163 108.6967 105.7856 108.7241 107.0939 123.9463 128.9597 110.6963 111.1333 110.685 109.2829 105.4183 109.459 103.6449 130.5658 125.7893 122.0127 112.5817 125.4055 120.9987 124.003 114.9983 121.8272 112.5582 125.6146 111.0419 111.0838 110.7011 106.1061 108.8988 108.8688 106.8511 108.3789 108.4553 112.5169 112.5388 107.9575 106.7355 108.3956 108.3539 112.6161 112.5885 107.9985 111.0036 111.0286 109.7202 108.4433 108.2812 108.277 109.7798 110.9671 110.9748 108.3116 108.3087 108.4146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 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 22 22 18 18 18 23 23 20 20 20 11 11 26 26 8 8 26 26 19 19 13 13 6 6 12 12 6 6 9 9 8 8 14 14 8 8 8 10 10 10 9 9 18 18 9 9 11 11 6 6 6 10 10 10 8 8 27 27 7 7 12 12 13 13 20 20 13 13 17 17 15 15 21 21 15 15 15 19 19 19 2 2 2 37 37 37 38 38 38 3 3 3 39 39 39 40 40 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 18 18 22 22 22 20 20 23 23 23 8 8 8 8 11 11 11 11 13 13 19 19 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 14 14 11 11 11 11 18 18 18 18 16 16 16 16 16 16 13 13 13 13 15 15 15 15 17 17 17 17 20 20 20 20 19 19 19 19 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 4 10 24 37 38 5 15 25 39 40 9 12 9 12 10 16 10 16 12 15 1 17 10 14 10 14 13 27 13 27 11 18 11 18 28 29 30 28 29 30 6 16 6 16 2 4 2 4 31 32 33 31 32 33 7 15 7 15 17 20 17 20 19 21 19 21 3 5 3 5 1 7 1 7 34 35 36 34 35 36 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 -0.1645 179.7999 179.5642 -58.9505 58.0101 -0.0612 179.8997 -179.1799 -57.6335 59.3298 0.0091 -180.0231 179.9628 -0.0693 -0.017 179.9375 -179.9622 -0.0077 179.7976 -0.0309 -179.9497 -0.0023 0.0028 179.9951 180.039 0.0313 0.091 180.0058 -179.9496 -0.0348 -0.0129 -179.9502 -180.0048 0.0579 -121.1226 0.2357 121.6331 58.8679 -179.7738 -58.3764 0.0185 -179.9315 179.9617 0.0118 -0.1092 179.8538 179.9611 -0.0759 -120.0425 1.592 123.4426 59.9008 -178.4647 -56.6141 0.0357 179.8279 -179.8811 -0.0889 0.053 179.9021 -179.7593 0.0899 -0.0504 179.9399 -179.8894 0.1009 -179.8407 0.1184 -0.0261 179.933 179.9803 0.0347 -0.0107 -179.9562 -58.9292 58.903 179.982 121.0592 -121.1087 -0.0297 60.0984 -60.6093 179.7393 -58.7307 -179.4385 60.9101 179.0338 58.3261 -61.3254 -179.7515 -60.0575 60.5532 61.416 -178.8899 -58.2792 -60.9859 58.7081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.65659999999974 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4.233859 8.200484 4.391877 4.015522 1.303189 4.174682 5.446410 6.019771 5.259742 3.413350 2.125193 6.385538 2.166739 5.900177 1.473463 7.403463 0.000000 5.208133 8.379805 1.359031 9.109307 1.224322 5.299403 3.695082 4.556991 5.585715 6.764587 6.596893 3.124414 2.585843 5.808496 1.459108 7.752378 2.463681 8.115281 3.597607 0.000000 3.305036 10.136928 3.689757 10.577422 3.765799 6.354714 3.739974 6.199245 7.450247 8.289602 7.681715 5.015797 3.755074 8.080398 2.594988 8.431405 1.477483 9.698854 2.615864 3.179535 0.000000 10.264112 1.431643 9.779745 2.718848 10.347386 5.858055 8.107039 5.594791 4.313496 3.662895 4.834320 6.851217 7.918010 4.135225 9.237599 5.410918 10.106312 2.400667 9.370583 9.773012 11.555041 0.000000 7.164446 9.238313 1.431342 10.412857 2.736657 7.106295 5.719073 6.075801 6.753962 8.105703 8.266630 4.747092 4.566400 6.463422 3.624970 9.574434 4.452609 9.296918 5.636059 2.361479 4.764758 10.520136 0.000000 10.958342 2.398680 9.928264 4.207232 10.756528 6.822839 8.789131 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AuxInfo=1/0/N:24,25,14,21,16,22,23,12,9,17,11,8,13,10,15,19,18,20,1,6,7,4,5,2,3/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.1,23.1/rA:46ClOOO1O1NN2C3C3C3C3C3C3CC3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s6s10;s8;s7s12;s9;s13;s11;s15;s2s4s10;s1s7s17;s3s5s15;s17;s2;s3;s22;s23;s6;s12;s14;s14;s14;s16;s16;s16;s21;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.634763 0.000000 5.759280 9.897751 0.000000 9.029525 2.333743 10.645981 0.000000 6.431895 7.859897 2.330389 8.923211 0.000000 5.008075 4.629451 6.705634 4.282217 5.478871 0.000000 2.742948 7.141533 4.721848 6.957739 4.403395 2.680504 0.000000 5.632480 4.306595 5.951248 4.695328 4.373315 1.413115 2.948893 0.000000 7.023565 2.931662 7.049276 3.775771 5.172978 2.294538 4.372944 1.432062 0.000000 7.265459 2.388487 8.231291 2.426848 6.505284 2.258779 4.861595 2.293343 1.434773 0.000000 6.115000 3.743717 8.018818 2.968558 6.633533 1.361506 4.002014 2.283433 2.328076 1.440890 0.000000 5.180903 5.518348 4.542036 6.105117 3.023266 2.468786 2.466425 1.415900 2.591109 3.689655 3.619318 0.000000 3.929449 6.784408 3.777890 7.073792 3.028338 2.948303 1.422693 2.493488 3.862371 4.743060 4.290398 1.402698 0.000000 8.194345 2.916169 7.186864 4.570955 5.026935 3.748031 5.464526 2.605705 1.502225 2.645669 3.797153 3.230700 4.631313 0.000000 4.003889 8.103288 2.388388 8.522540 2.432710 4.407741 2.357133 3.882256 5.173012 6.164859 5.753703 2.586417 1.463798 5.707823 0.000000 6.318048 4.568513 9.163463 2.978004 7.978895 2.507688 4.753742 3.713246 3.796914 2.662461 1.496479 4.958275 5.385682 5.227353 6.815710 0.000000 2.876257 9.086433 2.904033 9.202219 3.756882 4.933967 2.354691 4.781234 6.173979 6.965001 6.289027 3.688204 2.316750 6.910010 1.416286 7.108412 0.000000 8.621253 1.404486 9.632776 1.262484 7.800638 3.654833 6.304404 3.735671 2.627831 1.466458 2.543356 5.104829 6.204853 3.310262 7.616979 3.182642 8.431138 0.000000 1.800940 8.476370 4.287455 8.265807 4.658432 4.004158 1.339786 4.244962 5.676440 6.200986 5.299665 3.528218 2.188940 6.682674 2.254285 5.915412 1.451268 7.641107 0.000000 5.404912 8.496745 1.401895 9.271004 1.263688 5.429814 3.763640 4.583031 5.649596 6.850166 6.709436 3.167847 2.589099 5.807272 1.469269 7.921264 2.604122 8.240544 3.703035 0.000000 3.347050 10.577625 2.921080 10.689843 4.577690 6.413266 3.780082 6.275485 7.658213 8.464728 7.761451 5.135428 3.795855 8.329500 2.649342 8.509500 1.500005 9.930738 2.627230 3.315609 0.000000 11.017789 1.493992 11.370301 2.727020 9.293806 6.014391 8.587879 5.790968 4.425469 3.756086 4.987421 7.012127 8.274471 4.287198 9.597249 5.527882 10.572190 2.449317 9.926438 9.970978 12.065485 0.000000 7.251099 10.585442 1.494687 11.587337 2.725606 7.870622 6.115944 6.945233 7.870192 9.160920 9.129820 5.536368 5.032194 7.740653 3.758816 10.367833 4.398602 10.495798 5.771324 2.450139 4.290344 12.016204 0.000000 12.008670 2.424988 11.675461 4.221830 9.467884 7.021020 9.444634 6.527740 5.097848 4.804829 6.167275 7.576122 8.926429 4.494941 10.138546 6.898390 11.242947 3.726397 10.764138 10.301131 12.709014 1.525514 12.143912 0.000000 7.752198 12.069157 2.423591 12.983257 4.219353 9.120687 7.105052 8.304125 9.308056 10.558111 10.422376 6.888255 6.200815 9.245462 4.802497 11.585822 5.066411 11.924157 6.513200 3.724162 4.489988 13.511107 1.525346 13.664096 0.000000 3.975973 5.671740 6.338087 5.167534 5.469500 1.046587 1.867682 2.113142 3.268631 3.292408 2.200150 2.654397 2.590979 4.658903 3.959630 2.902033 4.216430 4.652714 3.115876 5.179146 5.646205 7.041991 7.623011 8.067197 8.759089 0.000000 6.056273 5.662800 4.241421 6.632963 2.290323 3.448373 3.428455 2.170274 2.889465 4.217030 4.453282 1.094707 2.129818 2.983256 2.815020 5.872959 4.141653 5.516606 4.314172 2.845341 5.464320 7.129988 4.981308 7.475542 6.430487 3.740572 0.000000 8.872389 2.697713 7.843025 4.553904 5.660849 4.353454 6.169112 3.330556 2.158877 2.985022 4.234378 3.992407 5.367055 1.104435 6.426075 5.574705 7.625309 3.332445 7.389508 6.483873 9.034868 3.915055 8.335381 3.982002 9.844408 5.289847 3.725162 0.000000 8.003792 4.012212 6.289285 5.626089 4.049735 4.090314 5.267019 2.738164 2.166065 3.530106 4.466201 2.837610 4.204484 1.102522 5.064986 5.951868 6.368782 4.373147 6.364501 4.945661 7.714251 5.351614 6.732608 5.418714 8.249262 4.846280 2.250719 1.793320 0.000000 8.873758 2.689888 7.847625 4.546778 5.667775 4.354857 6.172462 3.333305 2.158877 2.982227 4.233272 3.997628 5.372104 1.104337 6.431226 5.572442 7.628991 3.326102 7.392411 6.489561 9.038038 3.904279 8.339656 3.977222 9.844202 5.291898 3.731329 1.761513 1.793547 0.000000 6.977364 4.574970 9.827574 2.775539 8.595323 3.230367 5.474627 4.325726 4.239691 3.009359 2.151084 5.597512 6.077801 5.579771 7.501873 1.104349 7.806512 3.209202 6.619925 8.577814 9.198933 5.367394 11.009436 6.784708 12.238208 3.658925 6.464189 5.987181 6.372634 5.714907 0.000000 5.461175 5.614449 8.925717 4.076091 8.009543 2.630511 4.299695 4.014483 4.448383 3.535902 2.155573 5.056612 5.189849 5.938116 6.539923 1.103065 6.618271 4.248959 5.312326 7.777411 7.938944 6.622865 10.221921 7.974072 11.342301 2.598982 6.072600 6.354665 6.528601 6.361242 1.800249 0.000000 7.025427 4.536603 9.858646 2.723275 8.614821 3.248289 5.510418 4.336114 4.233153 2.990394 2.150535 5.614933 6.105602 5.568266 7.532978 1.103812 7.845222 3.169338 6.661133 8.604573 9.241022 5.322644 11.037609 6.739933 12.273630 3.688931 6.477336 5.705188 6.369428 5.962269 1.756746 1.801771 0.000000 4.103769 10.966887 2.715334 11.189807 4.574094 6.953929 4.404410 6.710765 8.049931 8.927839 8.301709 5.507724 4.252781 8.617893 3.002347 9.107123 2.158548 10.387145 3.352136 3.351983 1.104401 12.454743 3.926538 13.033462 3.978720 6.243529 5.712825 9.396298 7.937198 9.232710 9.710580 8.579567 9.909593 0.000000 4.104671 10.972272 2.717621 11.195118 4.575598 6.956911 4.405569 6.714389 8.054460 8.932293 8.305342 5.510492 4.254053 8.622953 3.002887 9.110576 2.159109 10.392232 3.352916 3.353344 1.104451 12.461228 3.929951 13.038426 3.991512 6.245622 5.716024 9.234214 7.942965 9.404382 9.875436 8.576471 9.758591 1.765297 0.000000 2.801668 11.112859 4.020599 11.006403 5.622501 6.735867 4.055988 6.816498 8.236230 8.897385 8.041555 5.818106 4.424446 9.047618 3.513159 8.612320 2.153027 10.350873 2.742402 4.369101 1.102753 12.584185 5.363666 13.328947 5.432980 5.856978 6.291096 9.752483 8.521750 9.754965 9.292701 7.920968 9.338405 1.795745 1.795449 0.000000 11.203381 2.120072 11.839489 2.669280 9.817665 6.260693 8.867662 6.175349 4.879547 4.062500 5.153871 7.439907 8.649362 4.890310 10.000253 5.515159 10.915237 2.703112 10.200652 10.442944 12.408769 1.105201 12.532988 2.199998 14.012078 7.256045 7.629532 4.722226 5.956562 4.362635 5.136364 6.609170 5.389649 12.758355 12.888824 12.880996 0.000000 11.205499 2.120960 11.850815 2.655299 9.828724 6.260377 8.870540 6.179571 4.884711 4.061494 5.149994 7.446341 8.654839 4.900580 10.007723 5.506335 10.921797 2.697358 10.204587 10.453049 12.416395 1.105070 12.546605 2.200168 14.028826 7.255472 7.638592 4.386599 5.969546 4.719399 5.428044 6.593447 5.084444 12.889938 12.774414 12.887479 1.787665 0.000000 7.698880 10.336132 2.120808 11.451835 2.650432 7.906834 6.362509 6.897017 7.715955 9.042735 9.114857 5.526000 5.194414 7.470233 4.061566 10.401667 4.855672 10.329291 6.151937 2.695755 4.902430 11.736952 1.105090 11.793479 2.200987 7.747829 4.867593 8.131131 6.437646 7.941445 10.953824 10.328897 11.119986 4.398995 4.744418 5.976821 12.207637 12.350671 0.000000 7.700175 10.364955 2.120303 11.477711 2.672308 7.925648 6.372649 6.919156 7.741879 9.067455 9.135789 5.546410 5.207879 7.499585 4.069669 10.420859 4.857109 10.355826 6.156473 2.707515 4.895785 11.767460 1.105134 11.823639 2.200682 7.762951 4.891681 7.964953 6.468672 8.166426 11.118548 10.340237 11.000670 4.735376 4.389733 5.969281 12.368687 12.251776 1.788091 0.000000 11.956614 2.679421 11.325724 4.656301 9.092468 7.037797 9.347572 6.424163 5.011649 4.909344 6.300450 7.374987 8.741741 4.249067 9.892991 7.148033 11.041859 4.011061 10.644078 9.972099 12.485206 2.179924 11.730433 1.103624 13.248689 8.075360 7.189469 3.933350 5.082466 3.509807 6.976301 8.195598 7.155430 12.719862 12.847187 13.146214 2.551025 3.115060 11.291803 11.461469 0.000000 11.963894 2.684055 11.344263 4.649870 9.111218 7.042552 9.355960 6.434075 5.022562 4.913107 6.301490 7.387782 8.753319 4.267642 9.906935 7.144348 11.054505 4.010421 10.653597 9.989361 12.499017 2.180245 11.751782 1.103632 13.273183 8.079879 7.205739 3.529735 5.104616 3.951491 7.196649 8.186250 6.930646 12.858349 12.738563 13.158589 3.115254 2.549183 11.453279 11.341812 1.790713 0.000000 13.028969 3.396892 12.777659 4.854053 10.562158 8.025896 10.499416 7.599888 6.174464 5.782525 7.094511 8.673295 10.016511 5.599646 11.239832 7.692719 12.333235 4.583772 11.825322 11.405025 13.803437 2.164931 13.229466 1.105343 14.751322 9.068623 8.580741 5.063430 6.512458 5.055167 7.503726 8.786908 7.457776 14.130682 14.136927 14.410410 2.546073 2.548971 12.865617 12.897317 1.790272 1.790232 0.000000 8.854071 12.694281 3.396471 13.749374 4.854348 10.013632 8.116574 9.110388 10.021256 11.323557 11.286226 7.700517 7.134438 9.818670 5.782487 12.501673 6.143761 12.648674 7.584611 4.583917 5.594449 14.105104 2.165512 14.152257 1.105299 9.715847 7.132131 10.377315 8.777916 10.377706 13.142211 12.310411 13.175240 5.058915 5.068741 6.526709 14.632169 14.649649 2.551421 2.548302 13.701616 13.727077 15.223186 0.000000 7.525148 12.401205 2.676527 13.209036 4.654184 9.255761 7.114267 8.529506 9.597837 10.797903 10.576308 7.126935 6.329429 9.628895 4.906339 11.678849 4.981518 12.187508 6.415212 4.008277 4.242202 13.856657 2.179271 14.070009 1.103564 8.825069 6.764288 10.167432 8.668405 10.319464 12.402242 11.372578 12.314045 3.925268 3.518417 5.098974 14.393237 14.299060 3.115214 2.551183 13.731079 13.638904 15.162611 1.790531 0.000000 7.530403 12.379071 2.680780 13.189598 4.643056 9.243664 7.110328 8.514768 9.579447 10.780124 10.562023 7.114235 6.322597 9.607517 4.904224 11.666016 4.986096 12.167658 6.416788 4.003489 4.256810 13.832514 2.179368 14.045695 1.103565 8.816379 6.749116 10.299526 8.646375 10.143396 12.258849 11.367059 12.425061 3.518925 3.959095 5.114946 14.256908 14.385978 2.549058 3.115128 13.590416 13.732662 15.136589 1.790500 1.790287 0.000000 0.3171864 0.0853689 0.0674654 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= 281 281 281 281 281 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 19306 NPrTT= 97607 LenC2= 14817 LenP2D= 44923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 8.19D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 277 278 279 279 279 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1566.85967401576 -1566.00031821042 0.859355805342 -1566.64828594313 -0.647967732706 -1565.08384269896 1.564443244167 -1567.27374904787 -2.189906348904 -1567.28049727872 -0.006748230860 -1567.44307530910 -0.162578030374 -1567.44589086865 -0.002815559550 -1567.44713119606 -0.001240327412 -1567.44742516820 -0.000293972143 -1567.44745332805 -0.000028159845 -1567.44745613347 -0.000002805421 -1567.44747853700 -0.000022403535 -1567.44748555693 -0.000007019924 -1567.44748257036 0.000002986571 -1567.44748589127 -0.000003320917 -1567.44748598891 -0.000000097636 -1567.44748599076 -0.000000001853 -1567.44748599088 -0.000000000120 -1567.44748599081 0.000000000070 -1567.44748599083 -0.000000000016 -1567.44748599 21 1.563227205437e+03 -8.249032286383e+03 2.833156337317e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 983040000 MDV= 982854699 LenX= 982854699 LenY= 982764258 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. 3.76538455e-01 -1.31017777e+00 5.28198106e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 17 8 8 8 8 7 7 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 1 1 1 1 1 1 1 0.012508272 0.039947611 0.021843889 0.022257228 -0.011176511 0.007929235 -0.004605324 -0.001289791 0.018063379 -0.016172241 0.012086611 -0.004328903 0.016862655 -0.015196636 -0.041118827 -0.032982244 0.033148957 0.000104318 -0.026754874 0.023115585 0.005440529 0.069457151 -0.002374858 -0.009963125 -0.028415026 -0.031645933 -0.000339185 -0.005331841 -0.017410518 0.005267256 0.012080629 0.036311642 -0.005692139 -0.036863655 -0.040029304 -0.010659214 0.026652649 0.000857369 -0.002484391 0.004733267 -0.010065745 -0.001583357 -0.002041104 -0.038931948 -0.020068858 -0.003357152 0.007118170 -0.001069398 -0.001018521 0.043208300 0.021489816 -0.003852486 0.003667125 -0.003684376 0.012882801 -0.006136053 -0.003079303 -0.017768821 0.022379656 0.018190367 0.005116476 -0.006298057 -0.001770224 -0.024288131 -0.007393224 0.002812236 0.012747459 -0.030672249 -0.003900506 0.008859763 -0.002913273 0.002362964 -0.003335873 0.003625689 0.007459339 0.009150026 0.002387414 0.006888638 0.002999628 -0.007344572 0.000908119 -0.005860401 -0.002792352 -0.000149589 0.007002329 -0.002263679 -0.001069188 -0.004063900 -0.003723598 0.004312796 -0.006217793 0.001267608 0.001863758 0.005082026 0.003619524 0.000746470 -0.006541897 0.001932271 -0.003411174 0.003790258 -0.004118670 -0.002103984 0.003152182 0.006355787 -0.001406170 0.002629793 0.002614323 0.006444840 -0.004785803 0.006887594 -0.000433593 -0.005001855 0.003100624 -0.006316970 -0.001185630 -0.000820744 -0.008118553 0.004807862 0.001569060 -0.006389146 0.001119243 0.000900349 0.006531886 0.001427904 -0.005639453 -0.003436973 -0.006437849 -0.001110889 0.000466860 0.002685236 -0.005369855 -0.002369655 0.004636874 0.001249340 0.004276903 -0.005759290 -0.002632700 0.001543204 0.069457151 0.014933142 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1567.51847173171 -1567.51852247255 -0.000050740843 -1567.51866109921 -0.000138626662 -1567.51864491931 0.000016179905 -1567.51866847842 -0.000023559118 -1567.51866837172 0.000000106708 -1567.51866907875 -0.000000707028 -1567.51866909554 -0.000000016795 -1567.51866909601 -0.000000000473 -1567.51866909650 -0.000000000486 -1567.51866909659 -0.000000000095 -1567.51866910 11 1.560985124802e+03 -8.131902452568e+03 2.776247115859e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 983040000 MDV= 982854699 LenX= 982854699 LenY= 982764258 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 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5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74384 1.22401 0.97503 1.00901 1.09545 0.90827 1.80215 1.78336 1.80194 0.22714 0.22865 0.22772 0.91800 0.67784 0.90913 0.93241 0.59500 0.96120 1.13241 0.85925 0.94975 0.91044 1.04270 1.10866 1.25962 0.25161 0.29842 0.47428 1.13242 0.85925 0.95061 0.90830 1.06235 1.09114 1.25691 0.24491 0.29953 0.47206 1.13252 0.85918 0.97200 0.86766 1.20975 1.13660 1.03202 0.35343 0.31062 0.39554 1.13251 0.85919 0.97118 0.86716 1.19641 1.14907 1.03437 0.37062 0.30440 0.39731 1.15920 0.83097 0.83650 0.75609 1.02143 1.00382 1.08464 0.16675 0.17587 0.42199 1.15971 0.83037 0.87434 0.77211 1.05980 0.96698 0.90844 0.15275 0.07771 0.32663 1.17429 0.81390 0.75552 0.34370 0.94728 0.80060 0.85915 -0.11346 -0.09897 0.22873 1.17441 0.81376 0.75369 0.45280 0.89727 0.92283 0.74413 -0.03883 -0.10727 0.20380 1.17422 0.81392 0.73742 0.50282 0.88995 0.89074 0.86934 0.00967 -0.08622 0.25921 1.17445 0.81390 0.76782 0.33483 0.83343 0.95028 0.74836 0.00726 -0.07655 0.17155 1.17438 0.81378 0.75618 0.61296 0.92362 0.98800 0.69689 0.05377 0.21571 0.20885 1.17434 0.81381 0.75733 0.38591 0.92804 0.82781 0.83446 -0.10522 -0.08453 0.23260 1.17416 0.81429 0.72365 0.72350 0.94547 0.86204 0.93588 0.20858 0.16176 0.23047 1.17427 0.81382 0.74171 0.51622 0.90146 0.89219 0.83624 -0.03602 -0.00263 0.25057 1.17415 0.81433 0.72456 0.71131 0.94501 0.86124 0.94393 0.19675 0.15191 0.23584 1.17440 0.81385 0.75173 0.40591 0.91899 0.87903 0.77089 -0.15422 -0.18548 0.21006 1.17458 0.81367 0.79570 0.27504 0.91774 0.79540 0.74238 0.07593 0.07117 0.17838 1.17445 0.81392 0.75234 0.70324 0.90019 0.79055 0.83756 0.24715 0.00191 0.24483 1.17459 0.81368 0.79705 0.26621 0.79145 0.92160 0.74106 0.06062 0.06920 0.17354 1.17416 0.81430 0.72362 0.71682 0.86019 0.94913 0.93336 0.15879 0.21551 0.23042 1.17444 0.81421 0.75022 0.59506 0.66836 0.92832 0.97746 0.04312 0.06744 0.19892 1.17444 0.81421 0.75049 0.59615 0.89533 0.70074 0.97792 0.05333 0.05946 0.19864 1.17422 0.81436 0.72586 0.68397 0.92375 0.86185 0.93398 0.20817 0.11957 0.22932 1.17422 0.81436 0.72585 0.68422 0.85837 0.92714 0.93446 0.11471 0.21194 0.22922 0.45019 0.15484 0.50315 0.19731 0.50472 0.24831 0.51221 0.25870 0.50474 0.24825 0.50198 0.23632 0.50902 0.26848 0.50193 0.23438 0.50526 0.25018 0.50525 0.25020 0.50833 0.26188 0.51307 0.25913 0.51299 0.25871 0.51283 0.25840 0.51298 0.25871 0.50885 0.26395 0.50886 0.26382 0.50739 0.27868 0.50734 0.27889 0.50877 0.26317 0.50879 0.26320 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl O O O O N N 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 H H H H H H H -0.020125 -0.287147 -0.277476 -0.269301 -0.282215 -0.457266 -0.128848 0.289271 0.183408 -0.061063 0.274657 -0.444133 0.235458 -0.779802 -0.087822 -0.759032 0.414848 0.159996 -0.466142 0.190998 -0.776306 -0.217550 -0.220711 -0.675049 -0.674491 0.394964 0.299544 0.246969 0.229092 0.247007 0.261691 0.222495 0.263694 0.244562 0.244550 0.229793 0.227802 0.228307 0.228770 0.228316 0.227199 0.227313 0.213924 0.213772 0.228059 0.228018 0.00000 5.82659673e-02 -1.06071387e+00 -1.94242827e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1481 -2.6961 -0.0494 2.7006 -126.9786 -150.1063 -153.8581 -0.1205 1.1612 -0.3851 16.6691 -6.4586 -10.2104 -0.1205 1.1612 -0.3851 25.8401 -35.2560 -75.9720 -1.4169 -166.9947 -22.8715 -10.8985 -10.4889 -24.3182 -6.2866 -13650.7898 -4021.4303 -252.9642 374.0444 -238.5850 -115.9517 -65.0032 -312.0043 -58.2168 -2962.8415 -2534.3185 -721.8061 -26.7079 -98.0980 15.3856 0 -1567.5186691 9.369E-9 3.108E-5 12.393037,-4.8018457,-7.5911913,-0.0896257,0.8633111,-0.2863446 C01 [X(C18H21Cl1N2O4)] 0.058266 -1.0607139 -0.0194243 @ 0.000001705 0.000043999 0.000005615 0.000053063 0.000026911 -0.000038398 0.000053531 0.000064827 0.000039000 0.000008579 0.000003327 0.000012440 -0.000010024 0.000014370 -0.000001234 0.000064827 -0.000041128 0.000013624 0.000030561 0.000065333 -0.000024557 -0.000011894 0.000056341 -0.000065414 0.000013384 -0.000057834 -0.000000460 0.000022929 0.000057778 0.000097143 -0.000037152 -0.000014541 -0.000063620 0.000026431 -0.000006177 0.000041697 -0.000010601 -0.000053052 0.000012107 0.000009440 0.000035655 -0.000030475 0.000005466 0.000001914 0.000066977 0.000005917 -0.000006724 0.000031284 0.000044906 0.000048818 -0.000073387 -0.000027517 -0.000032825 0.000006063 -0.000048241 -0.000097656 0.000012592 -0.000050533 -0.000018222 -0.000037440 -0.000107755 0.000018915 -0.000018473 -0.000069799 -0.000017192 0.000028153 -0.000003779 0.000029084 -0.000016779 0.000010143 -0.000000372 0.000005773 0.000010320 -0.000002333 -0.000001917 -0.000044500 -0.000005444 0.000003329 -0.000006965 0.000005864 -0.000001439 -0.000005981 0.000005245 0.000007545 -0.000000837 -0.000001935 0.000003017 -0.000002632 -0.000011861 0.000003533 -0.000013237 -0.000014620 -0.000018252 -0.000004895 0.000000130 0.000012514 0.000015269 0.000014645 -0.000016924 0.000051355 -0.000043933 0.000006336 0.000033024 -0.000046196 0.000022087 -0.000006945 -0.000025288 0.000018496 0.000009034 0.000007957 -0.000013450 0.000004632 -0.000004002 -0.000009523 0.000005659 -0.000003027 -0.000002473 -0.000005500 -0.000002759 0.000001698 -0.000005695 0.000002229 -0.000003217 -0.000000131 0.000004458 0.000000357 0.000000108 -0.000000208 -0.000006775 -0.000001407 -0.000001025 0.000002219 -0.000000250 -0.000005486 -0.000000265 -0.000004012 0.000006043 -0.000009128 343.65659999999974 AuxInfo=1/0/N:24,25,14,21,16,22,23,12,9,17,11,8,13,10,15,19,18,20,1,6,7,4,5,2,3/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.1,23.1/rA:46ClOOO1O1NN2C3C3C3C3C3C3CC3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s6s10;s8;s7s12;s9;s13;s11;s15;s2s4s10;s1s7s17;s3s5s15;s17;s2;s3;s22;s23;s6;s12;s14;s14;s14;s16;s16;s16;s21;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000227104 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H21ClN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 343.65659999999974 0 1 AuxInfo=1/0/N:24,25,14,21,16,22,23,12,9,17,11,8,13,10,15,19,18,20,1,6,7,4,5,2,3/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.1,23.1/rA:46ClOOO1O1NN2C3C3C3C3C3C3CC3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s6s10;s8;s7s12;s9;s13;s11;s15;s2s4s10;s1s7s17;s3s5s15;s17;s2;s3;s22;s23;s6;s12;s14;s14;s14;s16;s16;s16;s21;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17349.inp" -scrdir="/scratch/" chk=000227104-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 000227104 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 35 16 16 16 16 14 14 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 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 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 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000135 0.000038 0.058813 0.016006 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.149861e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2227.1515277023 300 696 300 96 96 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.65659999999974 AuxInfo=1/0/N:24,25,14,21,16,22,23,12,9,17,11,8,13,10,15,19,18,20,1,6,7,4,5,2,3/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.1,23.1/rA:46ClOOO1O1NN2C3C3C3C3C3C3CC3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s6s10;s8;s7s12;s9;s13;s11;s15;s2s4s10;s1s7s17;s3s5s15;s17;s2;s3;s22;s23;s6;s12;s14;s14;s14;s16;s16;s16;s21;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.634764 0.000000 5.759280 9.897751 0.000000 9.029524 2.333744 10.645982 0.000000 6.431895 7.859896 2.330390 8.923211 0.000000 5.008074 4.629452 6.705634 4.282216 5.478870 0.000000 2.742947 7.141534 4.721848 6.957739 4.403395 2.680504 0.000000 5.632479 4.306596 5.951248 4.695329 4.373315 1.413115 2.948893 0.000000 7.023565 2.931662 7.049276 3.775772 5.172977 2.294538 4.372944 1.432062 0.000000 7.265459 2.388487 8.231291 2.426848 6.505284 2.258779 4.861596 2.293344 1.434774 0.000000 6.114999 3.743718 8.018818 2.968558 6.633532 1.361506 4.002014 2.283434 2.328077 1.440890 0.000000 5.180903 5.518349 4.542036 6.105117 3.023266 2.468786 2.466425 1.415900 2.591109 3.689655 3.619318 0.000000 3.929449 6.784408 3.777891 7.073791 3.028338 2.948303 1.422693 2.493488 3.862371 4.743060 4.290397 1.402697 0.000000 8.194344 2.916168 7.186864 4.570955 5.026935 3.748031 5.464526 2.605705 1.502224 2.645669 3.797154 3.230701 4.631313 0.000000 4.003889 8.103289 2.388389 8.522540 2.432710 4.407741 2.357133 3.882256 5.173012 6.164859 5.753703 2.586417 1.463799 5.707824 0.000000 6.318048 4.568513 9.163464 2.978004 7.978895 2.507689 4.753743 3.713247 3.796915 2.662462 1.496479 4.958275 5.385682 5.227352 6.815711 0.000000 2.876258 9.086433 2.904033 9.202218 3.756882 4.933967 2.354690 4.781233 6.173978 6.965001 6.289026 3.688203 2.316750 6.910010 1.416285 7.108412 0.000000 8.621253 1.404486 9.632777 1.262484 7.800638 3.654833 6.304405 3.735672 2.627832 1.466458 2.543357 5.104830 6.204853 3.310262 7.616980 3.182642 8.431138 0.000000 1.800940 8.476370 4.287456 8.265806 4.658432 4.004158 1.339785 4.244962 5.676440 6.200986 5.299664 3.528218 2.188940 6.682674 2.254285 5.915412 1.451268 7.641107 0.000000 5.404912 8.496745 1.401896 9.271004 1.263688 5.429813 3.763640 4.583031 5.649595 6.850165 6.709436 3.167846 2.589099 5.807272 1.469268 7.921263 2.604121 8.240544 3.703035 0.000000 3.347050 10.577626 2.921080 10.689843 4.577689 6.413266 3.780082 6.275485 7.658213 8.464729 7.761451 5.135428 3.795856 8.329500 2.649341 8.509500 1.500006 9.930739 2.627230 3.315609 0.000000 11.017789 1.493992 11.370301 2.727021 9.293806 6.014391 8.587879 5.790969 4.425469 3.756085 4.987422 7.012127 8.274471 4.287198 9.597250 5.527882 10.572190 2.449316 9.926438 9.970978 12.065485 0.000000 7.251100 10.585443 1.494687 11.587337 2.725607 7.870622 6.115944 6.945232 7.870192 9.160920 9.129820 5.536368 5.032195 7.740653 3.758816 10.367834 4.398602 10.495799 5.771324 2.450140 4.290344 12.016205 0.000000 12.008669 2.424988 11.675461 4.221831 9.467883 7.021020 9.444634 6.527740 5.097848 4.804828 6.167275 7.576122 8.926429 4.494940 10.138546 6.898390 11.242947 3.726397 10.764137 10.301131 12.709014 1.525515 12.143912 0.000000 7.752198 12.069157 2.423590 12.983257 4.219353 9.120687 7.105052 8.304124 9.308055 10.558111 10.422376 6.888254 6.200815 9.245462 4.802497 11.585822 5.066411 11.924157 6.513200 3.724162 4.489988 13.511107 1.525345 13.664095 0.000000 3.975972 5.671740 6.338087 5.167533 5.469500 1.046587 1.867682 2.113142 3.268632 3.292409 2.200150 2.654397 2.590978 4.658902 3.959630 2.902034 4.216430 4.652714 3.115876 5.179145 5.646205 7.041992 7.623011 8.067197 8.759089 0.000000 6.056273 5.662800 4.241421 6.632962 2.290323 3.448373 3.428455 2.170273 2.889464 4.217030 4.453282 1.094708 2.129818 2.983256 2.815021 5.872959 4.141653 5.516607 4.314172 2.845341 5.464320 7.129988 4.981308 7.475542 6.430487 3.740572 0.000000 8.872389 2.697714 7.843025 4.553904 5.660849 4.353454 6.169112 3.330557 2.158877 2.985022 4.234379 3.992407 5.367055 1.104435 6.426076 5.574706 7.625309 3.332445 7.389508 6.483873 9.034869 3.915055 8.335381 3.982002 9.844408 5.289848 3.725162 0.000000 8.003791 4.012212 6.289285 5.626089 4.049735 4.090314 5.267020 2.738164 2.166064 3.530105 4.466201 2.837611 4.204484 1.102522 5.064986 5.951868 6.368782 4.373147 6.364500 4.945661 7.714252 5.351614 6.732609 5.418713 8.249262 4.846280 2.250719 1.793320 0.000000 8.873758 2.689889 7.847626 4.546778 5.667774 4.354858 6.172463 3.333305 2.158877 2.982227 4.233272 3.997628 5.372104 1.104337 6.431227 5.572442 7.628990 3.326102 7.392411 6.489560 9.038038 3.904279 8.339656 3.977222 9.844201 5.291898 3.731328 1.761513 1.793547 0.000000 6.977365 4.574970 9.827574 2.775538 8.595323 3.230367 5.474628 4.325726 4.239692 3.009359 2.151084 5.597513 6.077801 5.579770 7.501873 1.104348 7.806512 3.209202 6.619925 8.577814 9.198934 5.367394 11.009436 6.784708 12.238208 3.658926 6.464190 5.987182 6.372633 5.714907 0.000000 5.461175 5.614449 8.925718 4.076090 8.009542 2.630511 4.299695 4.014484 4.448383 3.535902 2.155572 5.056611 5.189848 5.938115 6.539923 1.103065 6.618271 4.248959 5.312326 7.777411 7.938944 6.622865 10.221921 7.974071 11.342301 2.598983 6.072600 6.354665 6.528600 6.361243 1.800249 0.000000 7.025426 4.536604 9.858646 2.723275 8.614821 3.248289 5.510418 4.336114 4.233154 2.990394 2.150535 5.614933 6.105601 5.568265 7.532978 1.103812 7.845222 3.169338 6.661132 8.604572 9.241022 5.322644 11.037609 6.739934 12.273630 3.688931 6.477336 5.705188 6.369427 5.962270 1.756746 1.801771 0.000000 4.103769 10.966888 2.715334 11.189807 4.574094 6.953929 4.404410 6.710765 8.049932 8.927840 8.301708 5.507724 4.252782 8.617894 3.002346 9.107123 2.158548 10.387145 3.352137 3.351982 1.104400 12.454744 3.926538 13.033461 3.978720 6.243529 5.712826 9.396298 7.937199 9.232711 9.710580 8.579567 9.909593 0.000000 4.104671 10.972272 2.717621 11.195118 4.575598 6.956911 4.405569 6.714389 8.054460 8.932293 8.305342 5.510491 4.254053 8.622953 3.002886 9.110576 2.159109 10.392232 3.352916 3.353344 1.104450 12.461228 3.929952 13.038425 3.991513 6.245621 5.716024 9.234214 7.942966 9.404382 9.875436 8.576471 9.758591 1.765297 0.000000 2.801667 11.112859 4.020598 11.006402 5.622501 6.735866 4.055987 6.816497 8.236229 8.897385 8.041554 5.818105 4.424446 9.047617 3.513158 8.612320 2.153027 10.350873 2.742402 4.369100 1.102753 12.584184 5.363667 13.328947 5.432981 5.856977 6.291096 9.752483 8.521749 9.754964 9.292702 7.920967 9.338405 1.795745 1.795449 0.000000 11.203381 2.120071 11.839489 2.669280 9.817664 6.260693 8.867662 6.175349 4.879547 4.062500 5.153872 7.439906 8.649361 4.890310 10.000253 5.515159 10.915236 2.703111 10.200651 10.442943 12.408768 1.105201 12.532988 2.199998 14.012077 7.256045 7.629531 4.722225 5.956561 4.362634 5.136363 6.609170 5.389649 12.758355 12.888823 12.880995 0.000000 11.205499 2.120960 11.850816 2.655301 9.828724 6.260378 8.870541 6.179572 4.884711 4.061494 5.149995 7.446342 8.654839 4.900580 10.007724 5.506335 10.921797 2.697358 10.204587 10.453049 12.416396 1.105070 12.546606 2.200168 14.028826 7.255473 7.638592 4.386600 5.969546 4.719400 5.428044 6.593447 5.084445 12.889939 12.774415 12.887480 1.787665 0.000000 7.698879 10.336132 2.120807 11.451834 2.650432 7.906833 6.362509 6.897016 7.715954 9.042735 9.114856 5.526000 5.194414 7.470233 4.061566 10.401667 4.855672 10.329291 6.151937 2.695754 4.902430 11.736951 1.105089 11.793478 2.200987 7.747828 4.867593 8.131131 6.437646 7.941444 10.953823 10.328897 11.119985 4.398994 4.744418 5.976820 12.207636 12.350671 0.000000 7.700175 10.364955 2.120303 11.477711 2.672308 7.925648 6.372649 6.919155 7.741878 9.067455 9.135789 5.546409 5.207879 7.499585 4.069669 10.420859 4.857108 10.355826 6.156474 2.707516 4.895785 11.767460 1.105133 11.823638 2.200681 7.762951 4.891681 7.964953 6.468673 8.166426 11.118548 10.340237 11.000670 4.735376 4.389734 5.969281 12.368686 12.251776 1.788091 0.000000 11.956614 2.679421 11.325725 4.656301 9.092468 7.037797 9.347573 6.424163 5.011649 4.909343 6.300451 7.374987 8.741741 4.249067 9.892992 7.148033 11.041859 4.011061 10.644078 9.972099 12.485206 2.179924 11.730433 1.103624 13.248688 8.075360 7.189469 3.933350 5.082466 3.509807 6.976301 8.195598 7.155431 12.719862 12.847187 13.146214 2.551025 3.115060 11.291803 11.461469 0.000000 11.963894 2.684054 11.344264 4.649870 9.111218 7.042552 9.355961 6.434075 5.022562 4.913106 6.301491 7.387782 8.753319 4.267642 9.906935 7.144347 11.054504 4.010420 10.653597 9.989361 12.499017 2.180244 11.751782 1.103632 13.273183 8.079879 7.205739 3.529735 5.104616 3.951492 7.196649 8.186250 6.930646 12.858349 12.738563 13.158589 3.115254 2.549183 11.453278 11.341812 1.790713 0.000000 13.028969 3.396892 12.777660 4.854053 10.562158 8.025897 10.499417 7.599889 6.174464 5.782525 7.094512 8.673296 10.016511 5.599646 11.239833 7.692720 12.333235 4.583772 11.825322 11.405025 13.803437 2.164932 13.229467 1.105343 14.751323 9.068624 8.580741 5.063431 6.512458 5.055168 7.503726 8.786909 7.457776 14.130683 14.136928 14.410410 2.546074 2.548971 12.865617 12.897317 1.790273 1.790232 0.000000 8.854071 12.694282 3.396471 13.749374 4.854348 10.013632 8.116574 9.110388 10.021256 11.323558 11.286226 7.700516 7.134438 9.818670 5.782487 12.501673 6.143761 12.648674 7.584612 4.583917 5.594448 14.105105 2.165512 14.152256 1.105299 9.715847 7.132131 10.377315 8.777916 10.377706 13.142212 12.310411 13.175240 5.058915 5.068742 6.526709 14.632169 14.649649 2.551421 2.548303 13.701617 13.727077 15.223187 0.000000 7.525148 12.401206 2.676527 13.209036 4.654184 9.255761 7.114268 8.529506 9.597837 10.797904 10.576308 7.126935 6.329430 9.628895 4.906339 11.678850 4.981518 12.187508 6.415212 4.008278 4.242202 13.856657 2.179271 14.070008 1.103564 8.825069 6.764288 10.167432 8.668406 10.319463 12.402242 11.372578 12.314045 3.925268 3.518418 5.098974 14.393236 14.299060 3.115213 2.551183 13.731079 13.638904 15.162612 1.790531 0.000000 7.530403 12.379071 2.680780 13.189598 4.643056 9.243664 7.110328 8.514768 9.579447 10.780124 10.562023 7.114235 6.322598 9.607518 4.904223 11.666016 4.986096 12.167658 6.416789 4.003489 4.256810 13.832514 2.179368 14.045694 1.103566 8.816379 6.749116 10.299526 8.646375 10.143396 12.258849 11.367059 12.425061 3.518925 3.959095 5.114946 14.256907 14.385979 2.549058 3.115128 13.590417 13.732662 15.136590 1.790499 1.790288 0.000000 C18H21ClN2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.65659999999974 AuxInfo=1/0/N:24,25,14,21,16,22,23,12,9,17,11,8,13,10,15,19,18,20,1,6,7,4,5,2,3/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.1,23.1/rA:46ClOOO1O1NN2C3C3C3C3C3C3CC3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s6s10;s8;s7s12;s9;s13;s11;s15;s2s4s10;s1s7s17;s3s5s15;s17;s2;s3;s22;s23;s6;s12;s14;s14;s14;s16;s16;s16;s21;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3171864 0.0853689 0.0674654 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= 19306 NPrTT= 97607 LenC2= 14817 LenP2D= 44923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 8.19D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 277 278 278 279 279 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1566.99651185359 -1566.09845274035 0.898059113244 -1566.84248478028 -0.744032039936 -1567.40148270124 -0.558997920951 -1567.43768986768 -0.036207166442 -1567.50467682962 -0.066986961948 -1567.51408136200 -0.009404532371 -1567.51814781720 -0.004066455203 -1567.51847298638 -0.000325169180 -1567.51851323861 -0.000040252230 -1567.51851581764 -0.000002579032 -1567.51865269092 -0.000136873276 -1567.51865799905 -0.000005308137 -1567.51865264676 0.000005352291 -1567.51865932155 -0.000006674787 -1567.51865952579 -0.000000204239 -1567.51865953375 -0.000000007957 -1567.51865953397 -0.000000000228 -1567.51865953428 -0.000000000306 -1567.51865953430 -0.000000000023 -1567.51865953 20 1.560985217957e+03 -8.131902673272e+03 2.776247268078e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 939524096 MDV= 939338299 LenX= 939338299 LenY= 939247858 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523332 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= 640000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 2.90D+03 5.04D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 9.22D+02 5.78D+00. 138 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 3.60D+00 3.57D-01. 138 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 2.53D-03 4.04D-03. 97 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 4.23D-07 6.14D-05. 19 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 5.56D-11 9.21D-07. 2 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 6.84D-15 9.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 670 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 307.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 517.746 20.337 282.137 -0.150 0.237 122.083 1104.235 117.551 571.017 -0.498 0.722 197.758 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5754.200S Mon Jan 8 09:57:38 2018 -100.71121 -18.80307 -18.80089 -18.75572 -18.75258 -14.04846 -14.00725 -10.02968 -10.02731 -9.98477 -9.97323 -9.95692 -9.95571 -9.95194 -9.94610 -9.93823 -9.93752 -9.93426 -9.92597 -9.92363 -9.90696 -9.89854 -9.89794 -9.89747 -9.89399 -9.19021 -7.01584 -7.00250 -7.00169 -1.00229 -0.99976 -0.92381 -0.92273 -0.91976 -0.89829 -0.78358 -0.74918 -0.74488 -0.73627 -0.70352 -0.70150 -0.69578 -0.66043 -0.65367 -0.62333 -0.60232 -0.60030 -0.57051 -0.55617 -0.54294 -0.51523 -0.50401 -0.50000 -0.49434 -0.45565 -0.45041 -0.43590 -0.43520 -0.43066 -0.41835 -0.41311 -0.41134 -0.39766 -0.39735 -0.39368 -0.38649 -0.37509 -0.37083 -0.36887 -0.36784 -0.36533 -0.35920 -0.35706 -0.35565 -0.35559 -0.35065 -0.34554 -0.34411 -0.34143 -0.33737 -0.33100 -0.32145 -0.32013 -0.29795 -0.29730 -0.29613 -0.27596 -0.25702 -0.25380 -0.25220 -0.24873 -0.23369 -0.22719 -0.22453 -0.22224 -0.19401 -0.12647 -0.06457 -0.05373 -0.00640 0.00226 0.03466 0.05452 0.05548 0.05562 0.07854 0.08102 0.08104 0.08600 0.09031 0.09832 0.10522 0.10789 0.11497 0.12632 0.13256 0.13782 0.14702 0.15244 0.15308 0.15817 0.15884 0.15932 0.16572 0.16707 0.16851 0.17043 0.17111 0.18534 0.18656 0.18725 0.18799 0.19125 0.19230 0.19418 0.19807 0.20973 0.21566 0.22387 0.22652 0.22673 0.23473 0.23497 0.23842 0.25123 0.25490 0.26318 0.26426 0.26796 0.27228 0.27351 0.27526 0.27794 0.28130 0.28363 0.28738 0.29383 0.29420 0.31605 0.31659 0.32024 0.33189 0.33595 0.33698 0.34081 0.34909 0.35063 0.35271 0.36055 0.36523 0.37625 0.38094 0.38187 0.38492 0.40693 0.41096 0.41258 0.41547 0.42456 0.42988 0.44159 0.44560 0.45221 0.45809 0.46322 0.46952 0.47214 0.48086 0.49868 0.50970 0.51477 0.52441 0.52722 0.52814 0.54620 0.54852 0.55081 0.56957 0.57472 0.60350 0.61460 0.65102 0.65155 0.67358 0.69181 0.69582 0.69815 0.70867 0.72371 0.73719 0.73924 0.75050 0.76612 0.78560 0.79555 0.81013 0.83215 0.83405 0.85309 0.86140 0.86893 0.87349 0.88194 0.89933 0.90302 0.90688 0.91424 0.95654 0.96820 0.97071 0.99296 0.99946 1.01099 1.02178 1.04410 1.04899 1.05430 1.05822 1.06489 1.06651 1.07191 1.07428 1.08146 1.08194 1.08959 1.09971 1.10248 1.10687 1.12049 1.12508 1.14346 1.15367 1.17896 1.20716 1.20963 1.23056 1.25985 1.26581 1.27726 1.29191 1.29976 1.31513 1.34875 1.36902 1.42700 1.45801 1.50313 1.69138 1.69831 1.76852 1.77336 5.87469 5.90251 5.90457 8.90830 22.29051 22.44367 22.48357 22.49235 22.50833 22.51262 22.56298 22.58879 22.60794 22.61766 22.61856 22.63155 22.63802 22.65384 22.69231 22.75159 22.77919 22.78960 31.50134 31.54773 41.52318 41.52874 41.56027 41.56215 217.82663 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl O O O O N N 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 H H H H H H H -0.020090 -0.287141 -0.277472 -0.269289 -0.282213 -0.457295 -0.128816 0.289260 0.183431 -0.060993 0.274639 -0.444080 0.235497 -0.779787 -0.087825 -0.759050 0.414831 0.159923 -0.466227 0.190977 -0.776296 -0.217558 -0.220722 -0.675054 -0.674517 0.394963 0.299531 0.246964 0.229091 0.246996 0.261696 0.222497 0.263707 0.244563 0.244553 0.229794 0.227806 0.228310 0.228774 0.228319 0.227201 0.227312 0.213927 0.213784 0.228061 0.228022 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 Cl O O O O N N C C C C C C C C C C C C C C C C C C -0.020090 -0.287141 -0.277472 -0.269289 -0.282213 -0.062332 -0.128816 0.289260 0.183431 -0.060993 0.274639 -0.144549 0.235497 -0.056737 -0.087825 -0.011151 0.414831 0.159923 -0.466227 0.190977 -0.057386 0.238558 0.236370 -0.006615 -0.004650 0.00000 7.76237816e-02 -1.05967338e+00 8.81449539e-03 5.17746192e+02 2.03366736e+01 2.82136967e+02 -1.49625729e-01 2.37255235e-01 1.22083483e+02 -5.8040 -2.1263 -0.0018 -0.0013 -0.0004 2.0971 19.2175 21.2148 40.0810 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.1745 21.1948 40.0523 42.5730 45.7856 68.4634 69.8466 76.2359 83.7666 87.0303 91.5894 94.8716 97.8680 113.4288 129.8601 140.4277 155.3090 166.6400 179.1172 223.1113 237.9864 241.8488 243.6365 259.5495 260.8384 267.1313 282.3315 302.5810 314.3246 339.9383 350.2000 372.3809 385.3067 394.5409 413.7427 467.2827 473.2569 556.9162 588.6479 598.3282 634.5374 647.6856 659.7017 670.6366 701.1736 713.4685 745.8943 751.2499 771.5352 778.5829 798.1093 798.7834 819.6146 831.6652 858.7526 884.1637 949.3728 971.5927 979.0539 996.4563 1015.8318 1025.1233 1031.0395 1033.3114 1035.8679 1041.1109 1042.5390 1056.3064 1069.9438 1105.5375 1111.5238 1112.5689 1135.1924 1135.9830 1170.8553 1237.8553 1247.6749 1249.1728 1263.7767 1275.9977 1305.0123 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