Gaussian 09 GINC-KIMIK2070 CBGUSER 000138494 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.12719999999996 0 1 AuxInfo=1/0/N:13,14,11,12,8,9,6,7,4,5,3,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:12.3,14.1/rA:38OO1CCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s3;s8;s9;s11;s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15226.inp" -scrdir="/scratch/" chk=000138494.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138494 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 10 38 10 4 5 10 15 6 16 17 7 18 19 8 20 21 9 22 23 11 24 25 12 26 27 13 28 29 14 30 31 32 33 34 35 36 37 1.3586 0.9809 1.224 1.5407 1.5406 1.5231 1.0989 1.5346 1.0972 1.0968 1.5334 1.0979 1.0978 1.532 1.097 1.0963 1.5312 1.0961 1.0965 1.5293 1.0972 1.0971 1.5285 1.0968 1.0969 1.5212 1.096 1.096 1.5204 1.0962 1.0963 1.0947 1.0945 1.0946 1.0945 1.0946 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 4 5 5 10 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 11 11 24 7 7 7 12 12 26 1 1 2 8 8 8 13 13 28 9 9 9 14 14 30 11 11 11 32 32 33 12 12 12 35 35 36 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 38 5 10 15 10 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 2 3 3 13 28 29 28 29 29 14 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 111.8483 112.5789 111.7233 107.3368 109.9369 107.3292 107.6838 112.2542 109.5979 109.4823 109.1093 109.1951 107.0629 114.8261 109.243 108.5633 108.8916 108.5172 106.4743 113.2815 109.2051 109.9112 109.1462 108.2538 106.8371 111.1027 109.9203 109.5257 109.3033 109.657 107.2504 113.3746 109.1662 108.8213 109.1971 109.3192 106.7488 111.3325 109.6566 109.4931 109.6395 109.4809 107.1437 122.7714 112.1908 125.0346 111.3717 109.7845 109.7901 109.1186 109.4196 107.2623 111.4883 109.8412 109.8904 109.2361 109.0607 107.2222 111.0174 110.2377 110.9863 108.068 108.3283 108.0977 110.2624 111.0106 110.998 108.0747 108.08 108.3085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 5 5 5 10 10 10 15 15 15 4 4 4 10 10 10 15 15 15 4 4 5 5 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 2 3 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 1 2 1 2 1 2 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 0.2416 179.6178 176.1592 -62.4306 54.7205 -59.5637 61.8465 178.9976 58.2709 179.6811 -63.1678 -172.7652 64.5956 -51.1312 61.9786 -60.6606 -176.3874 -54.8724 -177.5116 66.7616 117.9207 -62.7198 -116.3347 63.0247 0.2943 179.6538 179.2433 -58.8877 58.0098 57.5536 179.4226 -63.6799 -59.1536 62.7153 179.6128 178.1489 -60.7374 56.8551 -59.0229 62.0907 179.6832 56.4899 177.6036 -64.804 -179.2133 -57.2439 58.9104 58.8848 -179.1458 -62.9914 -57.0513 64.9181 -178.9276 178.3839 -60.106 57.1834 56.9086 178.4187 -64.2919 -60.3992 61.1109 178.4002 -176.9714 -56.0047 61.6792 61.0764 -177.9569 -60.273 -55.3735 65.5932 -176.7229 -178.6644 60.106 -57.6226 59.8155 -61.4141 -179.1427 -57.4567 -178.6863 63.5851 60.4158 -179.8643 -60.1273 -60.9398 58.7801 178.5171 -178.0191 -58.2991 61.4378 -179.9232 60.3368 -60.1847 -58.3419 -178.082 61.3966 58.552 -61.188 178.2906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 228 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 38 38 38 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= 8778 NPrTT= 43144 LenC2= 7534 LenP2D= 24042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.15D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00281 0.00319 0.00335 0.00340 0.00357 0.00385 0.00416 0.00452 0.00478 0.00496 0.02236 0.03315 0.03455 0.03469 0.03482 0.03494 0.03547 0.03555 0.03586 0.03982 0.04072 0.04677 0.04705 0.04756 0.04800 0.04810 0.04816 0.04838 0.04870 0.04898 0.05536 0.05544 0.05608 0.05616 0.05782 0.08264 0.08340 0.08349 0.08433 0.08440 0.08445 0.08477 0.08525 0.12178 0.12200 0.12265 0.12268 0.12274 0.12282 0.12303 0.12361 0.14411 0.15997 0.16000 0.16000 0.16000 0.16020 0.16288 0.16671 0.17614 0.21574 0.21772 0.21905 0.21907 0.21909 0.21970 0.22084 0.22475 0.23960 0.24086 0.28113 0.28435 0.29028 0.29199 0.29262 0.29457 0.29519 0.29740 0.29976 0.30293 0.33012 0.33851 0.33882 0.33940 0.34000 0.34005 0.34017 0.34020 0.34032 0.34056 0.34077 0.34096 0.34101 0.34111 0.34119 0.34125 0.34183 0.34273 0.34279 0.34281 0.34297 0.34328 0.34393 0.34797 0.40565 0.50788 0.80675 RFO step: Lambda=-7.84945236D-08. 1 2 0.00123831 0.00000068 0.00000051 0.00000035 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 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 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 2.65571 1.88404 2.36651 2.93958 2.94001 2.87424 2.09016 2.91902 2.09379 2.09496 2.91894 2.09378 2.09500 2.92001 2.09715 2.09645 2.91995 2.09645 2.09714 2.92094 2.09750 2.09851 2.92094 2.09851 2.09752 2.91765 2.09615 2.09588 2.91770 2.09613 2.09589 2.09105 2.08918 2.09082 2.08918 2.09081 2.09108 1.90175 1.94130 1.91195 1.90949 1.91160 1.90894 1.87951 1.99270 1.89602 1.88012 1.91503 1.90782 1.86787 1.99316 1.89594 1.87971 1.91512 1.90782 1.86777 1.96683 1.91151 1.91458 1.90914 1.90236 1.85611 1.96666 1.91478 1.91144 1.90240 1.90929 1.85596 1.97644 1.90802 1.90912 1.90618 1.90542 1.85470 1.97639 1.90922 1.90803 1.90543 1.90616 1.85465 2.11846 1.95974 2.20498 1.97128 1.90521 1.90494 1.91236 1.91182 1.85455 1.97128 1.90525 1.90495 1.91241 1.91177 1.85451 1.93729 1.94654 1.93700 1.88130 1.87784 1.88107 1.94661 1.93700 1.93725 1.88107 1.88126 1.87784 -0.00017 3.14094 3.06686 -1.07304 0.94455 -1.10054 1.04275 3.06034 0.95604 3.09933 -1.16627 -3.06714 1.07237 -0.94484 1.10005 -1.04362 -3.06084 -0.95601 -3.09968 1.16630 2.07927 -1.06284 -2.07029 1.07079 0.00406 -3.13804 -3.08459 -0.95525 1.07573 1.06568 -3.08816 -1.05718 -0.97763 1.15172 -3.10049 3.08443 -1.07582 0.95506 -1.06554 1.05739 3.08827 0.97770 3.10063 -1.15168 -3.13681 -1.00723 1.01697 1.01569 -3.13792 -1.11372 -1.00704 1.12254 -3.13645 3.13802 -1.01571 1.00849 1.00808 3.13754 -1.12145 -1.01458 1.11488 3.13908 -3.13568 -1.00370 1.01642 1.01690 -3.13431 -1.11418 -1.00421 1.12777 -3.13529 3.13705 1.00499 -1.01511 1.00548 -1.12658 3.13651 -1.01556 3.13556 1.11546 1.04158 3.13971 -1.04583 -1.08638 1.01175 3.10940 -3.11439 -1.01625 1.08139 -3.13817 1.04732 -1.04007 -1.01013 -3.10782 1.08798 1.01782 -1.07987 3.11593 0.00012 0.00002 -0.00007 0.00004 0.00002 0.00004 -0.00002 0.00002 -0.00001 0.00003 0.00003 0.00000 0.00003 0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00005 -0.00003 -0.00001 0.00003 0.00004 0.00003 0.00001 0.00010 -0.00026 -0.00021 -0.00026 -0.00024 -0.00019 -0.00024 -0.00038 -0.00032 -0.00037 0.00046 0.00054 0.00046 0.00045 0.00053 0.00045 0.00043 0.00051 0.00043 -0.00120 -0.00111 -0.00119 -0.00110 -0.00105 -0.00096 0.00017 0.00013 0.00011 0.00004 0.00000 -0.00002 0.00011 0.00007 0.00005 -0.00007 -0.00007 -0.00003 -0.00005 -0.00005 -0.00001 -0.00019 -0.00018 -0.00014 -0.00027 -0.00028 -0.00024 -0.00017 -0.00018 -0.00014 -0.00024 -0.00025 -0.00021 -0.00035 -0.00044 -0.00039 -0.00034 -0.00042 -0.00037 -0.00038 -0.00046 -0.00041 -0.00015 -0.00016 -0.00011 -0.00015 -0.00016 -0.00011 -0.00016 -0.00017 -0.00011 -0.00030 -0.00023 -0.00030 -0.00020 -0.00013 -0.00020 -0.00026 -0.00019 -0.00026 -0.00068 -0.00069 -0.00066 -0.00068 -0.00069 -0.00066 -0.00069 -0.00070 -0.00067 -0.00011 -0.00010 -0.00011 -0.00017 -0.00016 -0.00017 -0.00010 -0.00010 -0.00010 0.00043 0.00003 -0.00016 0.00017 0.00007 0.00004 -0.00005 0.00004 -0.00001 0.00008 0.00008 0.00002 0.00007 0.00004 0.00004 0.00004 0.00008 0.00003 0.00004 0.00003 0.00005 0.00005 0.00004 0.00004 0.00004 0.00004 0.00003 0.00004 0.00000 0.00004 0.00004 0.00006 0.00006 0.00004 0.00006 0.00005 0.00005 -0.00010 0.00000 0.00002 -0.00015 0.00009 0.00009 -0.00006 0.00014 0.00002 -0.00010 -0.00004 -0.00001 -0.00002 -0.00001 0.00007 0.00009 -0.00006 -0.00006 -0.00003 -0.00002 -0.00006 0.00002 0.00002 0.00004 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00004 0.00003 -0.00003 0.00004 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00005 0.00003 -0.00003 0.00001 0.00003 -0.00006 -0.00022 0.00028 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00004 -0.00004 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00003 0.00001 -0.00002 0.00020 -0.00058 -0.00052 -0.00059 -0.00045 -0.00039 -0.00046 -0.00059 -0.00054 -0.00060 0.00083 0.00085 0.00081 0.00073 0.00076 0.00072 0.00070 0.00073 0.00068 -0.00136 -0.00113 -0.00129 -0.00105 -0.00116 -0.00093 0.00046 0.00043 0.00040 0.00036 0.00033 0.00031 0.00042 0.00039 0.00037 -0.00031 -0.00029 -0.00028 -0.00026 -0.00025 -0.00023 -0.00037 -0.00036 -0.00034 -0.00032 -0.00031 -0.00029 -0.00024 -0.00024 -0.00021 -0.00028 -0.00027 -0.00025 -0.00025 -0.00032 -0.00029 -0.00024 -0.00031 -0.00028 -0.00026 -0.00033 -0.00030 -0.00038 -0.00039 -0.00036 -0.00041 -0.00041 -0.00039 -0.00041 -0.00041 -0.00038 -0.00044 -0.00039 -0.00043 -0.00036 -0.00031 -0.00035 -0.00038 -0.00033 -0.00037 -0.00074 -0.00075 -0.00072 -0.00074 -0.00075 -0.00072 -0.00075 -0.00076 -0.00073 -0.00011 -0.00011 -0.00010 -0.00016 -0.00015 -0.00015 -0.00011 -0.00011 -0.00010 2.65614 1.88407 2.36635 2.93976 2.94007 2.87429 2.09011 2.91906 2.09377 2.09504 2.91903 2.09380 2.09507 2.92005 2.09719 2.09650 2.92003 2.09649 2.09718 2.92097 2.09755 2.09856 2.92097 2.09854 2.09756 2.91769 2.09619 2.09592 2.91771 2.09618 2.09593 2.09111 2.08925 2.09086 2.08924 2.09086 2.09112 1.90166 1.94130 1.91197 1.90934 1.91169 1.90903 1.87945 1.99285 1.89604 1.88003 1.91498 1.90781 1.86785 1.99316 1.89602 1.87979 1.91506 1.90775 1.86774 1.96681 1.91144 1.91459 1.90917 1.90240 1.85611 1.96669 1.91475 1.91144 1.90241 1.90926 1.85599 1.97641 1.90805 1.90913 1.90618 1.90540 1.85471 1.97640 1.90917 1.90806 1.90540 1.90617 1.85468 2.11840 1.95952 2.20526 1.97127 1.90522 1.90495 1.91236 1.91181 1.85456 1.97127 1.90524 1.90495 1.91238 1.91178 1.85455 1.93725 1.94658 1.93698 1.88130 1.87785 1.88108 1.94659 1.93698 1.93723 1.88109 1.88129 1.87786 -0.00019 3.14114 3.06628 -1.07356 0.94396 -1.10099 1.04236 3.05988 0.95545 3.09879 -1.16687 -3.06632 1.07322 -0.94404 1.10078 -1.04286 -3.06012 -0.95531 -3.09895 1.16698 2.07790 -1.06397 -2.07158 1.06974 0.00289 -3.13897 -3.08414 -0.95482 1.07613 1.06604 -3.08782 -1.05688 -0.97721 1.15211 -3.10013 3.08413 -1.07611 0.95478 -1.06580 1.05715 3.08803 0.97733 3.10028 -1.15202 -3.13713 -1.00755 1.01668 1.01545 -3.13815 -1.11393 -1.00732 1.12226 -3.13669 3.13777 -1.01603 1.00820 1.00784 3.13723 -1.12173 -1.01483 1.11455 3.13878 -3.13606 -1.00409 1.01606 1.01649 -3.13472 -1.11457 -1.00461 1.12736 -3.13568 3.13661 1.00460 -1.01554 1.00512 -1.12689 3.13615 -1.01595 3.13523 1.11509 1.04084 3.13896 -1.04655 -1.08713 1.01100 3.10868 -3.11514 -1.01701 1.08066 -3.13828 1.04721 -1.04016 -1.01028 -3.10797 1.08783 1.01771 -1.07998 3.11583 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000014 0.004228 0.001238 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.251190e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 10 38 10 4 5 10 15 6 16 17 7 18 19 8 20 21 9 22 23 11 24 25 12 26 27 13 28 29 14 30 31 32 33 34 35 36 37 1.4053 0.997 1.2523 1.5556 1.5558 1.521 1.1061 1.5447 1.108 1.1086 1.5446 1.108 1.1086 1.5452 1.1098 1.1094 1.5452 1.1094 1.1098 1.5457 1.11 1.1105 1.5457 1.1105 1.11 1.544 1.1092 1.1091 1.544 1.1092 1.1091 1.1065 1.1055 1.1064 1.1055 1.1064 1.1065 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 4 4 4 5 5 10 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 11 11 24 7 7 7 12 12 26 1 1 2 8 8 8 13 13 28 9 9 9 14 14 30 11 11 11 32 32 33 12 12 12 35 35 36 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 38 5 10 15 10 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 2 3 3 13 28 29 28 29 29 14 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 108.9625 111.2281 109.5466 109.4056 109.5266 109.3742 107.6879 114.1735 108.6339 107.723 109.723 109.3102 107.0212 114.1999 108.6295 107.6992 109.7284 109.3099 107.0156 112.6912 109.5213 109.6971 109.3858 108.9972 106.3474 112.6814 109.7087 109.5174 108.9992 109.3944 106.3389 113.2418 109.3213 109.3846 109.216 109.1726 106.2667 113.2386 109.3903 109.322 109.1733 109.2151 106.2637 121.3789 112.2849 126.3362 112.9462 109.1607 109.1449 109.5703 109.5394 106.2579 112.9463 109.163 109.1454 109.5729 109.5362 106.2555 110.9984 111.5288 110.9818 107.7905 107.5925 107.7773 111.5326 110.982 110.9963 107.7773 107.7884 107.5925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 38 5 5 5 10 10 10 15 15 15 4 4 4 10 10 10 15 15 15 4 4 5 5 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 2 3 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 1 2 1 2 1 2 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 -0.0098 179.9627 175.7179 -61.4806 54.1186 -63.0562 59.7452 175.3445 54.777 177.5784 -66.8223 -175.7344 61.4423 -54.1355 63.028 -59.7953 -175.3731 -54.7751 -177.5983 66.8238 119.1331 -60.896 -118.6191 61.3518 0.2325 -179.7966 -176.7342 -54.7315 61.6347 61.0588 -176.9385 -60.5722 -56.0141 65.9886 -177.6451 176.725 -61.6397 54.7208 -61.0511 60.5842 176.9446 56.0179 177.6532 -65.9863 -179.7261 -57.7103 58.2679 58.1947 -179.7894 -63.8113 -57.6992 64.3167 -179.7052 179.7954 -58.1957 57.7824 57.7587 179.7676 -64.2542 -58.1309 63.8779 179.8561 -179.6611 -57.5079 58.2366 58.2643 -179.5825 -63.8381 -57.5367 64.6165 -179.639 179.74 57.5817 -58.1615 57.6099 -64.5483 179.7085 -58.1873 179.6544 63.9113 59.678 179.8922 -59.9216 -62.2452 57.9691 178.1553 -178.4413 -58.2271 61.9591 -179.8042 60.007 -59.5914 -57.8761 -178.065 62.3367 58.3169 -61.872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 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3.510446 3.078244 1.555560 0.000000 3.506093 3.081321 1.555785 2.567643 0.000000 3.639515 3.672038 2.602638 1.544677 3.966782 0.000000 3.631391 3.677237 2.603182 3.966945 1.544638 5.199336 0.000000 5.151791 4.882499 3.975173 2.572000 5.135281 1.545201 6.510986 0.000000 5.143370 4.888333 3.975475 5.135063 2.571797 6.510697 1.545172 7.693955 0.000000 1.405339 1.252302 1.520984 2.513234 2.513110 3.079546 3.079537 4.509998 4.509975 0.000000 5.849367 5.876793 5.182996 3.957815 6.497919 2.581050 7.774517 1.545697 9.053858 5.497380 0.000000 5.839811 5.884009 5.183430 6.497823 3.957630 7.774330 2.580975 9.053890 1.545693 5.497819 10.343635 0.000000 7.358545 7.178743 6.518427 5.147586 7.709126 3.959514 9.075567 2.575617 10.262343 6.906929 1.543956 11.621098 0.000000 7.348900 7.185363 6.518816 7.708924 5.147402 9.075342 3.959482 10.262361 2.575636 6.906987 11.621143 1.543982 12.825917 0.000000 2.402657 3.318028 1.106067 2.187800 2.187591 2.812383 2.812551 4.240294 4.240229 2.135195 5.276143 5.275990 6.670810 6.670910 0.000000 3.974645 2.825717 2.179175 1.107984 2.804773 2.183761 4.267538 2.829259 5.281609 2.736652 4.264069 6.702694 5.294343 7.822222 3.092627 0.000000 4.392249 4.078856 2.167651 1.108607 2.730713 2.178895 4.166432 2.783217 5.138592 3.457736 4.233561 6.557882 5.244367 7.655585 2.538952 1.782066 0.000000 3.971101 2.829429 2.179313 2.804441 1.107983 4.267298 2.183794 5.281621 2.829042 2.736814 6.702489 4.264257 7.822305 5.294075 3.092470 2.585325 3.073157 0.000000 4.388707 4.081050 2.167545 2.730534 1.108626 4.166015 2.178871 5.138717 2.783008 3.457503 6.558055 4.232998 7.655715 5.244186 2.538357 3.073655 2.425288 1.782015 0.000000 3.605743 4.273707 2.812328 2.182487 4.234390 1.109766 5.281710 2.181195 6.649369 3.410940 2.813178 7.807527 4.249842 9.156301 2.567346 3.098728 2.550703 4.781151 4.352095 0.000000 3.177984 3.160051 2.868378 2.184480 4.315685 1.109396 5.411470 2.175879 6.800501 2.752602 2.803027 7.979301 4.244036 9.338876 3.170908 2.522675 3.096995 4.507041 4.761873 1.776342 0.000000 3.168712 3.166541 2.869197 4.316094 2.184595 5.411794 1.109396 6.800988 2.175881 2.752925 7.979540 2.803438 9.339291 4.243919 3.171413 4.507337 4.762460 2.522974 3.097086 5.552520 5.395882 0.000000 3.597374 4.277921 2.812797 4.234667 2.182397 5.281701 1.109758 6.649699 2.181276 3.410739 7.807864 2.812721 9.156505 4.250016 2.567500 4.781464 4.352829 3.098705 2.550596 5.128509 5.552080 1.776237 0.000000 5.511903 4.759176 4.271945 2.797312 5.267585 2.180497 6.715340 1.109951 7.805521 4.666840 2.179568 9.219809 2.804863 10.362298 4.783503 2.599633 3.093373 5.178472 5.327988 3.096464 2.532636 6.948481 7.027112 0.000000 5.774280 5.567599 4.242465 2.802915 5.211021 2.181712 6.621090 1.110481 7.684927 5.089497 2.179398 9.082195 2.798664 10.209190 4.413768 3.168699 2.554772 5.428592 4.975417 2.536424 3.093624 7.080119 6.706822 1.776421 0.000000 5.766763 5.572069 4.242279 5.210137 2.802198 6.620198 2.181761 7.684283 1.110483 5.089070 9.081736 2.179405 10.208531 2.799265 4.413463 5.427882 4.974607 3.167569 2.553939 6.705970 7.079072 3.093677 2.537060 7.839298 7.514990 0.000000 5.503899 4.765211 4.272538 5.267784 2.797659 6.715473 2.180490 7.806026 1.109962 4.666877 9.220116 2.179560 10.362858 2.804259 4.783721 5.178879 5.328318 2.599947 3.094091 7.027193 6.948334 2.532232 3.096533 7.759092 7.840640 1.776396 0.000000 5.821616 6.264552 5.287920 4.244918 6.662657 2.804180 7.827353 2.178320 9.152585 5.684023 1.109237 10.366693 2.182093 11.683278 5.146261 4.794913 4.436126 7.038754 6.677319 2.579472 3.119609 8.071988 7.702618 3.093340 2.535546 9.144041 9.448048 0.000000 5.572557 5.566809 5.318323 4.245481 6.712170 2.809583 7.913758 2.178008 9.259461 5.317937 1.109092 10.493818 2.181586 11.822786 5.474114 4.442486 4.768626 6.852127 6.947609 3.139171 2.574519 7.964473 7.990110 2.530304 3.093141 9.416660 9.385288 1.774636 0.000000 5.813201 6.272167 5.288727 6.662728 4.244813 7.827414 2.804706 9.152681 2.178338 5.685290 10.366967 1.109226 11.683214 2.182141 5.146497 7.039114 6.677083 4.795165 4.435080 7.702526 8.072215 3.121235 2.579622 9.447813 9.144239 2.535116 3.093352 10.271126 10.549076 0.000000 5.561695 5.574709 5.318540 6.712141 4.245306 7.913494 2.808919 9.259529 2.178013 5.318187 10.493596 1.109096 11.822775 2.181571 5.473385 6.852602 6.947515 4.443255 4.768149 7.989495 7.964149 2.574310 3.137440 9.385318 9.417152 3.093156 2.530798 10.548199 10.527034 1.774604 0.000000 7.832950 7.692876 6.718909 5.303876 7.796801 4.280401 9.189959 2.841798 10.292509 7.329501 2.198327 11.678653 1.106538 12.820229 6.813347 5.522111 5.165904 7.960845 7.585137 4.469298 4.807155 9.578288 9.230862 3.167693 2.611233 10.119161 10.427294 2.549396 3.108226 11.710307 11.981331 0.000000 7.972429 7.949393 7.377539 6.088878 8.648651 4.779071 9.961491 3.539130 11.205674 7.665510 2.204269 12.523183 1.105548 13.771890 7.452834 6.280501 6.238242 8.799337 8.634110 4.938631 4.931838 10.178617 9.987072 3.820995 3.815451 11.178813 11.340297 2.529398 2.530473 12.542142 12.691237 1.787235 0.000000 7.648378 7.133483 6.744235 5.306123 7.841233 4.284843 9.265559 2.843391 10.390116 7.048282 2.198023 11.793912 1.106414 12.950178 7.066550 5.219415 5.458115 7.797459 7.827748 4.816349 4.470735 9.488436 9.474663 2.619976 3.161116 10.369793 10.372254 3.108331 2.546671 11.957652 11.963928 1.785679 1.786984 0.000000 7.962649 7.957131 7.378008 8.648514 6.088731 9.961299 4.779064 11.205666 3.539171 7.666089 12.523186 2.204338 13.771800 1.105545 7.452709 8.799546 8.633791 6.280701 6.237684 9.986696 10.178461 4.932246 4.938324 11.339937 11.179187 3.815534 3.820939 12.541921 12.691478 2.528928 2.531071 13.786218 14.692244 13.924972 0.000000 7.638222 7.139661 6.744900 7.841668 5.306620 9.265814 4.284865 10.390898 2.844081 7.047942 11.794461 2.198044 12.951044 1.106408 7.066905 7.798009 7.828631 5.219812 5.459340 9.474919 9.488158 4.469829 4.816535 10.372468 10.371623 3.163105 2.620070 11.958200 11.963984 3.108343 2.546080 12.973590 13.925659 12.981075 1.786977 0.000000 7.824166 7.698197 6.718881 7.795806 5.302966 9.189182 4.280311 10.291754 2.841117 7.329177 11.678246 2.198332 12.819459 1.106550 6.813569 7.959616 7.584181 5.520409 5.164922 9.230450 9.577347 4.807019 4.470289 10.425560 10.119034 2.611094 3.165664 11.710399 11.980899 2.550026 3.108226 12.718309 13.785844 12.971426 1.787218 1.785684 0.000000 0.996992 2.384723 3.292688 4.267394 4.263496 4.294158 4.286611 5.731725 5.723516 1.969658 6.311555 6.302121 7.804252 7.794372 3.390547 4.561623 5.231790 4.558350 5.228584 4.356812 3.618980 3.610025 4.349158 5.992554 6.469484 6.462203 5.984462 6.346734 5.871635 6.338726 5.860714 8.385268 8.354629 8.029041 8.344733 8.018215 8.376309 0.000000 1.4457776 0.1846862 0.1719290 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= 179 179 179 179 179 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 8778 NPrTT= 43144 LenC2= 7495 LenP2D= 23854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.25D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 177 177 177 177 178 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -620.843469534478 -621.008587758470 -0.165118223992 -621.176047239484 -0.167459481014 -619.977110495552 1.198936743932 -621.163269965000 -1.186159469448 -621.303801325971 -0.140531360971 -621.304121603782 -0.000320277811 -621.304495349685 -0.000373745903 -621.304509103764 -0.000013754079 -621.304517417125 -0.000008313361 -621.304516943014 0.000000474111 -621.304517571696 -0.000000628682 -621.304517581030 -0.000000009334 -621.304517587634 -0.000000006603 -621.304517588239 -0.000000000605 -621.304517588246 -0.000000000007 -621.304517588245 0.000000000000 -621.304517588 17 6.188222148702e+02 -3.253672949571e+03 1.110115874408e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326715. IVT= 126914 IEndB= 126914 NGot= 402653184 MDV= 244702010 LenX= 244702010 LenY= 244666225 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.11858888e-03 -1.67868956e-01 5.98867295e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000137043 0.006922692 0.030665976 -0.000155780 0.016705636 -0.042120232 0.003141830 -0.003440580 0.008010006 -0.002982180 0.007942994 -0.002558745 -0.000197974 0.001910844 -0.002872915 -0.001383056 -0.003088544 -0.002137254 -0.005170904 -0.005874318 -0.004639513 0.004641596 0.002832383 0.002594794 -0.001510591 0.008729490 0.006026886 -0.001065381 -0.034810613 0.013041505 0.002690614 -0.003219622 -0.001708229 0.000423912 -0.004243609 -0.003226474 -0.005839454 0.001660249 0.001058960 0.006499080 0.001003852 0.001559811 -0.000262820 0.002283620 0.005956793 0.000813592 0.000066730 -0.007315522 0.002585421 -0.006419329 0.002305039 -0.000724806 0.000682208 -0.006986730 -0.001952432 -0.006666439 0.001936901 0.000234580 0.000828847 0.008143054 0.000648496 0.008154121 -0.001450778 0.000991041 0.007819131 -0.001206540 0.000100761 0.000685109 0.008082352 -0.000422067 -0.000591264 -0.007987811 -0.000666874 -0.008465566 0.001387730 -0.000254089 -0.007912018 0.001371050 0.000257902 -0.000371957 -0.007768315 0.001428472 0.001533784 0.008045556 0.000491820 0.007963522 -0.001225598 -0.001356513 0.000945755 0.007875031 -0.001200731 0.007804528 -0.000820484 -0.000288144 -0.007159727 0.001561531 -0.007890723 0.001224191 0.001410790 -0.001200733 -0.000973240 -0.007215266 0.008036678 0.001101595 0.001383881 0.000981649 -0.000384244 -0.007271659 0.000614577 -0.007334163 0.001003958 0.000080274 0.012153952 -0.004909536 0.042120232 0.007578369 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -621.312592299374 -621.312647743597 -0.000055444223 -621.312647622534 0.000000121063 -621.312647782236 -0.000000159702 -621.312647817247 -0.000000035011 -621.312647818909 -0.000000001663 -621.312647819017 -0.000000000108 -621.312647819026 -0.000000000009 -621.312647819 8 6.180061895320e+02 -3.230648123871e+03 1.099108477691e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326715. IVT= 126914 IEndB= 126914 NGot= 402653184 MDV= 244702010 LenX= 244702010 LenY= 244666225 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 -18.808717 -18.763041 -10.031485 -9.917150 -9.896898 -9.896816 -9.888630 -9.888599 -9.887108 -9.887080 -9.886207 -9.886171 -9.878183 -9.878160 -1.012633 -0.931791 -0.749345 -0.720932 -0.706946 -0.674040 -0.649166 -0.601385 -0.598195 -0.554650 -0.526289 -0.512497 -0.509764 -0.503915 -0.458281 -0.422076 -0.414371 -0.408621 -0.405555 -0.381513 -0.380109 -0.370684 -0.367691 -0.366689 -0.350961 -0.342489 -0.330505 -0.330391 -0.324940 -0.312291 -0.306561 -0.296140 -0.287461 -0.286024 -0.285160 -0.281559 -0.279745 -0.273813 -0.272740 -0.272570 -0.257225 -0.229106 -0.048889 0.038661 0.082647 0.088818 0.090274 0.093093 0.098663 0.114502 0.114840 0.120294 0.129492 0.134664 0.147137 0.149221 0.153637 0.153697 0.161029 0.163502 0.166947 0.176219 0.179782 0.180038 0.182368 0.186082 0.187341 0.194903 0.195306 0.207091 0.208125 0.219697 0.220571 0.226574 0.242120 0.242377 0.243132 0.246919 0.260013 0.261377 0.273559 0.278221 0.287286 0.290219 0.304917 0.309475 0.313213 0.313891 0.326041 0.338324 0.342702 0.345173 0.362331 0.372192 0.385334 0.390067 0.400236 0.411042 0.423913 0.425532 0.430547 0.458402 0.462749 0.482353 0.483063 0.504496 0.507227 0.512212 0.519032 0.530605 0.539249 0.542107 0.568248 0.577872 0.624110 0.648121 0.691910 0.728816 0.755182 0.794348 0.821951 0.835094 0.847083 0.861684 0.862687 0.911576 0.930278 0.942048 0.962867 0.978181 0.995454 1.000320 1.012460 1.018640 1.021607 1.029565 1.043341 1.070282 1.072341 1.084558 1.088010 1.093584 1.131169 1.136672 1.149295 1.151491 1.182362 1.183518 1.194446 1.212989 1.220408 1.223003 1.267857 1.290004 1.312908 1.382533 1.472871 1.580440 1.655272 1.726226 22.407785 22.510984 22.535952 22.581461 22.597534 22.625471 22.641307 22.660428 22.670742 22.682835 22.689141 22.697146 41.466221 41.548146 29.116002 29.117030 15.956949 15.956771 15.957494 15.957524 15.957743 15.957782 15.958921 15.958928 15.958163 15.958171 15.957702 15.957705 2.509038 2.857173 1.374128 1.323007 1.362005 1.364312 1.449957 1.420428 1.629814 1.487436 1.434841 1.212283 1.184925 1.625846 1.174113 0.915044 1.439366 1.166383 1.788758 1.176218 0.967650 1.155113 1.242210 1.176481 1.203483 1.606532 1.381265 1.364436 1.087833 1.412646 1.172572 1.270692 1.111258 1.119097 1.386911 1.209140 1.187768 1.022162 1.583757 1.754444 1.568859 2.396828 2.325387 1.530948 1.059789 1.004735 0.957726 1.052130 0.989026 1.201485 1.036167 1.635925 1.237139 0.926221 1.334147 1.150796 1.098869 1.102545 1.700977 1.113523 1.093413 1.249256 1.186409 0.843260 0.856121 1.118339 1.262830 1.190271 1.267471 1.253964 1.522877 1.207209 1.410945 1.399491 1.402894 1.578342 1.317883 1.444545 1.540981 1.463936 1.509340 1.211626 1.642065 1.715192 1.182866 1.302071 1.356786 1.228069 1.539512 1.670323 1.894519 1.551994 1.439170 1.634292 1.826526 1.660365 1.718846 1.587613 2.476229 2.410773 2.224895 1.827120 2.344891 2.475658 2.024591 2.524203 2.774503 2.018058 2.494164 2.280535 1.366698 2.040433 2.086266 1.824864 2.024025 2.045799 2.670129 2.220395 2.599145 2.121111 3.140931 2.767191 2.488210 3.073186 3.077764 3.075570 3.118616 2.707675 3.146159 3.029157 3.006344 3.082374 2.651681 2.795833 2.441877 3.070278 2.950828 2.820435 2.648479 2.574005 2.617374 2.570805 2.555579 2.624787 2.666576 2.648171 2.548385 2.546915 2.596365 2.619547 2.578644 2.662787 2.803720 2.870577 2.657589 2.742741 2.783837 3.144414 4.654705 5.186697 57.405944 57.410912 57.417639 57.413868 57.412146 57.405128 57.398229 57.387744 57.380281 57.378281 57.374870 57.371538 105.853185 105.841011 6.180061895320D+02 PT1400.300S 2017-07-12T14:31:07.000+02:00 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 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.397888 -0.221333 -0.080647 -0.468881 -0.471179 -0.376930 -0.385090 -0.362596 -0.360023 0.105077 -0.373202 -0.373586 -0.701427 -0.703772 0.229472 0.226951 0.211542 0.229655 0.209130 0.198208 0.210009 0.211227 0.200382 0.198968 0.188889 0.193936 0.198349 0.200314 0.203538 0.201794 0.203288 0.211480 0.218116 0.213310 0.217910 0.213249 0.211276 0.370486 0.00000 -9.89682 -9.88863 -9.88860 -9.88711 -9.88708 -9.88621 -9.88617 -9.87818 -9.87816 -1.01263 -0.93179 -0.74935 -0.72093 -0.70695 -0.67404 -0.64917 -0.60138 -0.59820 -0.55465 -0.52629 -0.51250 -0.50976 -0.50392 -0.45828 -0.42208 -0.41437 -0.40862 -0.40555 -0.38151 -0.38011 -0.37068 -0.36769 -0.36669 -0.35096 -0.34249 -0.33050 -0.33039 -0.32494 -0.31229 -0.30656 -0.29614 -0.28746 -0.28602 -0.28516 -0.28156 -0.27974 -0.27381 -0.27274 -0.27257 -0.25723 -0.22911 -0.04889 0.03866 0.08265 0.08882 0.09027 0.09309 0.09866 0.11450 0.11484 0.12029 0.12949 0.13466 0.14714 0.14922 0.15364 0.15370 0.16103 0.16350 0.16695 0.17622 0.17978 0.18004 0.18237 0.18608 0.18734 0.19490 0.19531 0.20709 0.20812 0.21970 0.22057 0.22657 0.24212 0.24238 0.24313 0.24692 0.26001 0.26138 0.27356 0.27822 0.28729 0.29022 0.30492 0.30948 0.31321 0.31389 0.32604 0.33832 0.34270 0.34517 0.36233 0.37219 0.38533 0.39007 0.40024 0.41104 0.42391 0.42553 0.43055 0.45840 0.46275 0.48235 0.48306 0.50450 0.50723 0.51221 0.51903 0.53061 0.53925 0.54211 0.56825 0.57787 0.62411 0.64812 0.69191 0.72882 0.75518 0.79435 0.82195 0.83509 0.84708 0.86168 0.86269 0.91158 0.93028 0.94205 0.96287 0.97818 0.99545 1.00032 1.01246 1.01864 1.02161 1.02956 1.04334 1.07028 1.07234 1.08456 1.08801 1.09358 1.13117 1.13667 1.14930 1.15149 1.18236 1.18352 1.19445 1.21299 1.22041 1.22300 1.26786 1.29000 1.31291 1.38253 1.47287 1.58044 1.65527 1.72623 22.40779 22.51098 22.53595 22.58146 22.59753 22.62547 22.64131 22.66043 22.67074 22.68283 22.68914 22.69715 41.46622 41.54815 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 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14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13240 0.85932 0.95683 0.88982 1.25934 1.00761 1.16978 0.51602 0.22314 0.40213 1.13254 0.85915 0.97686 0.84849 1.02034 1.27509 1.08062 0.37930 0.42097 0.24582 1.17430 0.81403 0.72565 0.59355 0.87843 0.83052 0.92578 0.02002 0.00788 0.13806 1.17431 0.81417 0.72232 0.65270 0.84696 0.89220 0.91335 0.05129 0.19206 0.18378 1.17431 0.81417 0.72235 0.65267 0.84689 0.89222 0.91328 0.05124 0.19208 0.18391 1.17429 0.81420 0.72244 0.62879 0.85799 0.89717 0.90254 0.04172 0.16110 0.17073 1.17429 0.81420 0.72244 0.62878 0.85796 0.89716 0.90263 0.04161 0.16110 0.17079 1.17431 0.81423 0.72429 0.61618 0.85846 0.88993 0.90221 0.03689 0.15878 0.17837 1.17431 0.81423 0.72429 0.61615 0.85845 0.88998 0.90218 0.03684 0.15886 0.17830 1.17473 0.81381 0.81065 0.28479 0.69580 0.89939 0.81157 0.19902 0.10757 0.06907 1.17431 0.81428 0.72430 0.60834 0.85285 0.89393 0.90278 0.05096 0.16026 0.17760 1.17431 0.81428 0.72430 0.60835 0.85282 0.89400 0.90274 0.05089 0.16040 0.17755 1.17426 0.81436 0.72492 0.68462 0.88615 0.90197 0.91092 0.17299 0.20469 0.22196 1.17426 0.81436 0.72492 0.68463 0.88610 0.90208 0.91085 0.17292 0.20488 0.22185 0.51257 0.25006 0.51121 0.26425 0.51345 0.28385 0.51123 0.26427 0.51344 0.28380 0.51329 0.29391 0.51450 0.27866 0.51450 0.27866 0.51328 0.29386 0.51336 0.29309 0.51345 0.30052 0.51345 0.30048 0.51335 0.29315 0.51422 0.29052 0.51406 0.28815 0.51423 0.29047 0.51406 0.28819 0.51094 0.27985 0.51136 0.27267 0.51090 0.27786 0.51136 0.27266 0.51091 0.27785 0.51094 0.27986 0.47408 0.15666 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 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.416397 -0.239185 -0.108229 -0.443142 -0.443117 -0.370976 -0.370951 -0.353663 -0.353586 0.133610 -0.359619 -0.359643 -0.696842 -0.696843 0.237367 0.224542 0.202693 0.224500 0.202760 0.192805 0.206849 0.206836 0.192864 0.193551 0.186032 0.186067 0.193503 0.195259 0.197785 0.195300 0.197751 0.209211 0.215977 0.211235 0.215986 0.211241 0.209204 0.369263 0.00000 3.38288261e-03 -2.67566647e-01 5.31623960e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0086 -0.6801 1.3513 1.5128 -87.9481 -84.8265 -94.3051 0.0175 -0.0214 2.5142 1.0784 4.2001 -5.2785 0.0175 -0.0214 2.5142 -0.5699 47.4866 -1.3521 -0.0995 13.5532 0.0371 -0.1821 -6.9958 10.9889 -0.0551 -7870.9841 -631.6255 -293.9810 -3.4649 2.4106 -3.1191 16.1890 2.1346 -7.2740 -1439.4295 -1334.3712 -209.5760 -19.1854 0.6319 -1.0401 0 -621.3126478 6.873E-9 2.724E-5 0.8017882,3.1226714,-3.9244595,0.0130426,-0.0159374,1.8692322 C01 [X(C12H24O2)] 0.0033829 -0.2675666 0.531624 @ -0.000008744 0.000052605 0.000099997 -0.000000535 -0.000005222 0.000063531 0.000041388 -0.000025178 0.000062190 -0.000021538 0.000029911 -0.000003289 -0.000033733 0.000010961 -0.000020528 -0.000031251 -0.000010338 -0.000008974 0.000004158 -0.000002855 0.000007855 0.000007804 -0.000000456 0.000005485 0.000014164 0.000002590 -0.000002545 0.000014686 -0.000030984 -0.000211446 0.000013045 -0.000007053 0.000003841 0.000009941 -0.000004346 -0.000006609 -0.000005522 0.000007074 -0.000001164 -0.000005938 -0.000001368 0.000007290 -0.000011432 0.000016165 -0.000019612 -0.000005286 -0.000001221 0.000007905 0.000005918 -0.000033906 0.000009868 0.000007420 -0.000001507 -0.000003477 0.000010109 -0.000027303 0.000005044 0.000005946 0.000005213 0.000015284 0.000000689 0.000016359 -0.000009215 0.000000726 0.000011927 -0.000009473 0.000001310 0.000001649 0.000015276 -0.000003230 -0.000004631 -0.000017594 0.000000034 -0.000018276 0.000008475 -0.000001287 -0.000013773 0.000013048 0.000000227 -0.000003210 -0.000014440 -0.000002161 0.000007330 0.000014122 -0.000000880 0.000015774 -0.000011061 -0.000001598 0.000000786 0.000017565 0.000000327 0.000015419 -0.000009865 0.000008572 -0.000021274 0.000010294 -0.000019117 0.000005933 0.000012447 0.000000520 0.000001454 -0.000015322 0.000017229 0.000013881 0.000012002 -0.000004389 -0.000002630 -0.000018051 -0.000006079 -0.000017025 0.000011554 -0.000001494 0.000017527 -0.000020407 176.12719999999996 AuxInfo=1/0/N:13,14,11,12,8,9,6,7,4,5,3,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:12.3,14.1/rA:38OO1CCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s3;s8;s9;s11;s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000138494 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:13,14,11,12,8,9,6,7,4,5,3,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:12.3,14.1/rA:38OO1CCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s3;s8;s9;s11;s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29753.inp" -scrdir="/scratch/" chk=000138494-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 000138494 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000196 0.000030 0.045037 0.019179 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.322788e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 892.2208440538 188 432 188 56 56 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 38 38 38 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 0 176.12719999999996 AuxInfo=1/0/N:13,14,11,12,8,9,6,7,4,5,3,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:12.3,14.1/rA:38OO1CCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s3;s8;s9;s11;s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318618 0.000000 2.430946 2.477668 0.000000 3.510446 3.078244 1.555560 0.000000 3.506092 3.081320 1.555784 2.567644 0.000000 3.639515 3.672038 2.602638 1.544677 3.966782 0.000000 3.631390 3.677236 2.603181 3.966945 1.544637 5.199336 0.000000 5.151790 4.882498 3.975174 2.571999 5.135281 1.545201 6.510986 0.000000 5.143370 4.888333 3.975475 5.135064 2.571797 6.510697 1.545173 7.693955 0.000000 1.405338 1.252301 1.520984 2.513235 2.513110 3.079547 3.079537 4.509998 4.509975 0.000000 5.849367 5.876793 5.182996 3.957814 6.497919 2.581050 7.774516 1.545697 9.053858 5.497380 0.000000 5.839810 5.884008 5.183430 6.497823 3.957630 7.774330 2.580975 9.053889 1.545692 5.497818 10.343634 0.000000 7.358545 7.178743 6.518428 5.147586 7.709126 3.959514 9.075567 2.575617 10.262343 6.906929 1.543956 11.621098 0.000000 7.348900 7.185362 6.518815 7.708925 5.147401 9.075342 3.959482 10.262361 2.575635 6.906986 11.621142 1.543982 12.825917 0.000000 2.402657 3.318028 1.106067 2.187800 2.187590 2.812383 2.812550 4.240294 4.240229 2.135195 5.276143 5.275990 6.670811 6.670910 0.000000 3.974645 2.825717 2.179175 1.107984 2.804773 2.183761 4.267538 2.829258 5.281610 2.736653 4.264068 6.702694 5.294343 7.822222 3.092626 0.000000 4.392249 4.078856 2.167651 1.108607 2.730713 2.178895 4.166432 2.783217 5.138593 3.457737 4.233561 6.557882 5.244367 7.655585 2.538952 1.782066 0.000000 3.971101 2.829429 2.179313 2.804441 1.107983 4.267298 2.183794 5.281621 2.829041 2.736815 6.702490 4.264256 7.822305 5.294074 3.092469 2.585325 3.073157 0.000000 4.388707 4.081049 2.167545 2.730534 1.108626 4.166014 2.178871 5.138717 2.783009 3.457503 6.558054 4.232999 7.655715 5.244186 2.538357 3.073655 2.425288 1.782015 0.000000 3.605742 4.273707 2.812328 2.182487 4.234390 1.109765 5.281710 2.181195 6.649369 3.410940 2.813178 7.807526 4.249842 9.156301 2.567346 3.098727 2.550704 4.781151 4.352095 0.000000 3.177984 3.160051 2.868378 2.184480 4.315686 1.109396 5.411470 2.175878 6.800501 2.752603 2.803027 7.979301 4.244036 9.338876 3.170908 2.522675 3.096995 4.507041 4.761873 1.776341 0.000000 3.168712 3.166541 2.869197 4.316095 2.184595 5.411795 1.109396 6.800989 2.175881 2.752925 7.979540 2.803438 9.339292 4.243919 3.171413 4.507337 4.762460 2.522974 3.097087 5.552521 5.395883 0.000000 3.597374 4.277920 2.812797 4.234667 2.182396 5.281700 1.109759 6.649699 2.181277 3.410739 7.807863 2.812722 9.156505 4.250017 2.567500 4.781464 4.352828 3.098705 2.550597 5.128508 5.552079 1.776238 0.000000 5.511903 4.759177 4.271945 2.797312 5.267585 2.180498 6.715340 1.109951 7.805522 4.666841 2.179568 9.219809 2.804863 10.362298 4.783503 2.599633 3.093373 5.178473 5.327988 3.096464 2.532636 6.948482 7.027112 0.000000 5.774280 5.567599 4.242466 2.802915 5.211021 2.181712 6.621089 1.110482 7.684928 5.089497 2.179399 9.082194 2.798665 10.209189 4.413768 3.168698 2.554771 5.428592 4.975416 2.536425 3.093625 7.080120 6.706822 1.776421 0.000000 5.766762 5.572069 4.242279 5.210138 2.802198 6.620199 2.181761 7.684283 1.110483 5.089070 9.081736 2.179405 10.208531 2.799264 4.413462 5.427883 4.974607 3.167568 2.553939 6.705970 7.079072 3.093677 2.537061 7.839299 7.514989 0.000000 5.503899 4.765210 4.272538 5.267785 2.797659 6.715473 2.180490 7.806027 1.109962 4.666877 9.220117 2.179559 10.362859 2.804259 4.783721 5.178880 5.328318 2.599947 3.094092 7.027193 6.948335 2.532232 3.096533 7.759093 7.840641 1.776396 0.000000 5.821615 6.264552 5.287920 4.244918 6.662656 2.804179 7.827352 2.178320 9.152586 5.684023 1.109237 10.366693 2.182094 11.683277 5.146261 4.794912 4.436126 7.038754 6.677318 2.579471 3.119608 8.071988 7.702617 3.093340 2.535546 9.144041 9.448048 0.000000 5.572557 5.566808 5.318323 4.245481 6.712170 2.809582 7.913757 2.178007 9.259461 5.317937 1.109092 10.493817 2.181586 11.822786 5.474114 4.442485 4.768626 6.852127 6.947608 3.139170 2.574519 7.964473 7.990109 2.530304 3.093142 9.416659 9.385288 1.774636 0.000000 5.813201 6.272167 5.288727 6.662729 4.244813 7.827415 2.804707 9.152681 2.178339 5.685291 10.366967 1.109226 11.683214 2.182141 5.146498 7.039115 6.677083 4.795165 4.435081 7.702526 8.072215 3.121236 2.579622 9.447814 9.144239 2.535117 3.093353 10.271126 10.549076 0.000000 5.561695 5.574708 5.318540 6.712142 4.245305 7.913494 2.808919 9.259529 2.178013 5.318187 10.493596 1.109097 11.822775 2.181571 5.473385 6.852602 6.947515 4.443255 4.768150 7.989495 7.964149 2.574310 3.137441 9.385319 9.417152 3.093157 2.530798 10.548199 10.527034 1.774604 0.000000 7.832949 7.692876 6.718910 5.303875 7.796801 4.280401 9.189959 2.841799 10.292509 7.329502 2.198327 11.678653 1.106538 12.820229 6.813347 5.522110 5.165904 7.960845 7.585137 4.469298 4.807155 9.578288 9.230861 3.167693 2.611234 10.119161 10.427294 2.549396 3.108226 11.710307 11.981331 0.000000 7.972429 7.949393 7.377539 6.088877 8.648650 4.779070 9.961490 3.539129 11.205674 7.665510 2.204269 12.523183 1.105547 13.771890 7.452834 6.280500 6.238242 8.799337 8.634109 4.938630 4.931837 10.178617 9.987071 3.820994 3.815451 11.178812 11.340297 2.529398 2.530472 12.542142 12.691236 1.787235 0.000000 7.648378 7.133483 6.744235 5.306122 7.841233 4.284842 9.265559 2.843391 10.390116 7.048282 2.198023 11.793912 1.106413 12.950178 7.066549 5.219415 5.458115 7.797460 7.827748 4.816349 4.470735 9.488436 9.474663 2.619976 3.161116 10.369793 10.372255 3.108331 2.546671 11.957653 11.963928 1.785679 1.786984 0.000000 7.962649 7.957131 7.378008 8.648515 6.088731 9.961299 4.779064 11.205666 3.539171 7.666089 12.523186 2.204338 13.771800 1.105545 7.452708 8.799547 8.633791 6.280701 6.237684 9.986696 10.178461 4.932246 4.938324 11.339938 11.179187 3.815534 3.820939 12.541920 12.691478 2.528928 2.531072 13.786218 14.692243 13.924972 0.000000 7.638222 7.139660 6.744900 7.841669 5.306620 9.265814 4.284866 10.390898 2.844080 7.047942 11.794461 2.198045 12.951044 1.106408 7.066905 7.798009 7.828631 5.219812 5.459341 9.474920 9.488158 4.469829 4.816536 10.372468 10.371623 3.163104 2.620070 11.958199 11.963984 3.108343 2.546080 12.973590 13.925658 12.981075 1.786977 0.000000 7.824166 7.698197 6.718881 7.795806 5.302966 9.189182 4.280312 10.291755 2.841117 7.329177 11.678246 2.198333 12.819460 1.106549 6.813569 7.959616 7.584181 5.520409 5.164923 9.230450 9.577347 4.807019 4.470290 10.425561 10.119034 2.611094 3.165664 11.710399 11.980899 2.550026 3.108226 12.718309 13.785844 12.971426 1.787218 1.785683 0.000000 0.996993 2.384723 3.292688 4.267394 4.263495 4.294158 4.286611 5.731724 5.723516 1.969657 6.311555 6.302120 7.804252 7.794372 3.390546 4.561623 5.231790 4.558350 5.228583 4.356812 3.618979 3.610025 4.349158 5.992554 6.469484 6.462203 5.984462 6.346733 5.871634 6.338727 5.860714 8.385268 8.354628 8.029040 8.344733 8.018216 8.376310 0.000000 C12H24O2 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 0 176.12719999999996 AuxInfo=1/0/N:13,14,11,12,8,9,6,7,4,5,3,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:12.3,14.1/rA:38OO1CCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s3;s8;s9;s11;s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4457779 0.1846862 0.1719290 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= 8778 NPrTT= 43144 LenC2= 7495 LenP2D= 23854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.25D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 177 177 178 178 178 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -620.875780217979 -621.029260300779 -0.153480082800 -621.159196375320 -0.129936074542 -619.964082329502 1.195114045819 -621.179448184562 -1.215365855061 -621.310473396373 -0.131025211810 -621.311892654173 -0.001419257800 -621.312546991829 -0.000654337657 -621.312580072777 -0.000033080948 -621.312664809816 -0.000084737039 -621.312662963126 0.000001846689 -621.312665083646 -0.000002120520 -621.312665131519 -0.000000047873 -621.312665140228 -0.000000008709 -621.312665141952 -0.000000001725 -621.312665141979 -0.000000000027 -621.312665141982 -0.000000000003 -621.312665142 17 6.180061193191e+02 -3.230648140906e+03 1.099108512391e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327035. IVT= 127234 IEndB= 127234 NGot= 939524096 MDV= 781572602 LenX= 781572602 LenY= 781536817 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161210859. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 7.39D-15 1.00D-09 XBig12= 1.33D+02 3.84D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 7.39D-15 1.00D-09 XBig12= 7.49D+01 2.64D+00. 114 vectors produced by pass 2 Test12= 7.39D-15 1.00D-09 XBig12= 1.65D-01 4.53D-02. 112 vectors produced by pass 3 Test12= 7.39D-15 1.00D-09 XBig12= 5.94D-05 8.82D-04. 45 vectors produced by pass 4 Test12= 7.39D-15 1.00D-09 XBig12= 1.80D-09 5.01D-06. 3 vectors produced by pass 5 Test12= 7.39D-15 1.00D-09 XBig12= 1.42D-13 4.87D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 502 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.308 -0.009 127.305 0.042 -2.248 116.861 193.934 -0.014 208.985 0.160 0.526 226.241 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1795S 2017-07-12T14:38:48.000+02:00 -18.80871 -18.76304 -10.03148 -9.91715 -9.89690 -9.89682 -9.88863 -9.88860 -9.88711 -9.88708 -9.88621 -9.88617 -9.87818 -9.87816 -1.01263 -0.93179 -0.74935 -0.72093 -0.70695 -0.67404 -0.64917 -0.60139 -0.59819 -0.55465 -0.52629 -0.51250 -0.50976 -0.50392 -0.45828 -0.42208 -0.41437 -0.40862 -0.40555 -0.38151 -0.38011 -0.37068 -0.36769 -0.36669 -0.35096 -0.34249 -0.33050 -0.33039 -0.32494 -0.31229 -0.30656 -0.29614 -0.28746 -0.28602 -0.28516 -0.28156 -0.27974 -0.27381 -0.27274 -0.27257 -0.25723 -0.22910 -0.04889 0.03866 0.08265 0.08882 0.09027 0.09310 0.09866 0.11450 0.11484 0.12029 0.12949 0.13466 0.14714 0.14922 0.15364 0.15370 0.16103 0.16350 0.16695 0.17622 0.17978 0.18004 0.18237 0.18608 0.18734 0.19490 0.19531 0.20709 0.20813 0.21970 0.22057 0.22657 0.24212 0.24238 0.24313 0.24692 0.26001 0.26138 0.27356 0.27822 0.28729 0.29022 0.30492 0.30948 0.31322 0.31389 0.32604 0.33832 0.34270 0.34517 0.36233 0.37220 0.38533 0.39007 0.40023 0.41104 0.42391 0.42553 0.43055 0.45840 0.46275 0.48235 0.48306 0.50450 0.50723 0.51221 0.51903 0.53061 0.53925 0.54211 0.56824 0.57787 0.62411 0.64812 0.69191 0.72881 0.75518 0.79435 0.82195 0.83510 0.84708 0.86168 0.86269 0.91158 0.93028 0.94204 0.96286 0.97818 0.99545 1.00032 1.01246 1.01864 1.02161 1.02956 1.04334 1.07028 1.07234 1.08456 1.08801 1.09358 1.13117 1.13667 1.14930 1.15149 1.18236 1.18352 1.19444 1.21299 1.22041 1.22300 1.26785 1.29000 1.31291 1.38253 1.47287 1.58044 1.65526 1.72623 22.40779 22.51098 22.53595 22.58146 22.59753 22.62547 22.64131 22.66043 22.67074 22.68283 22.68914 22.69715 41.46622 41.54815 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 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.416399 -0.239167 -0.108286 -0.443076 -0.443047 -0.371012 -0.370987 -0.353674 -0.353600 0.133577 -0.359638 -0.359663 -0.696837 -0.696839 0.237371 0.224536 0.202684 0.224493 0.202750 0.192814 0.206861 0.206847 0.192872 0.193559 0.186039 0.186076 0.193511 0.195267 0.197792 0.195308 0.197758 0.209210 0.215975 0.211237 0.215984 0.211242 0.209204 0.369258 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 O O C C C C C C C C C C C C -0.047141 -0.239167 0.129084 -0.015856 -0.015804 0.028662 0.028733 0.025923 0.025987 0.133577 0.033421 0.033404 -0.060415 -0.060409 0.00000 -2.81701132e-03 -2.40093786e-01 -5.44572286e-01 1.67307905e+02 -8.77754500e-03 1.27305059e+02 4.17020545e-02 -2.24833706e+00 1.16860901e+02 -0.0006 0.0001 0.0008 6.8536 8.2968 9.8511 30.3469 30.4218 43.1914 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.2078 30.3752 43.1608 47.6517 51.9586 58.2577 95.1124 112.5619 121.0343 124.6425 128.3780 183.0630 193.7281 201.4115 233.1996 233.5005 257.8322 310.2454 359.3823 371.3404 449.8830 476.6424 506.8432 585.9896 636.3662 717.7127 723.4069 729.2124 735.0327 758.3062 778.8303 832.6970 871.3578 889.5806 892.7829 947.7568 978.6922 979.8013 1002.0028 1025.6134 1031.4337 1052.3394 1055.5233 1071.3050 1076.6429 1084.3246 1098.2651 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