Gaussian 09 GINC-KIMIK2071 CBGUSER 000256516 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 256.16879999999986 0 1 AuxInfo=1/0/N:14,15,16,17,20,18,19,6,5,11,12,8,7,13,9,10,4,3,1,2/E:(1,2)(3,4)(6,7)(10,11)(15,16)(19,20)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:44OOOO1CCC3C3C3C3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s4s6s7;s1s7;s2s7;s9;s10;s3s11s12;s5;s5;s11;s12;s1;s2;s3;s5;s6;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17677.inp" -scrdir="/scratch/" chk=000256516.chk nprocshared=4 mem=3GB #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 000256516 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 16 16 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 1 1 1 15.9949146 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 9 10 11 11 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 18 10 19 13 20 8 6 14 15 21 8 22 23 8 9 10 11 12 13 16 13 17 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1.3943 1.453 1.3908 1.4539 1.3954 1.4506 1.2125 1.5423 1.5325 1.5331 1.1204 1.5027 1.1152 1.1109 1.5024 1.4043 1.4016 1.4054 1.4101 1.4096 1.4888 1.4065 1.4891 1.0981 1.0947 1.0944 1.0949 1.0957 1.0954 1.098 1.1017 1.1014 1.1012 1.1021 1.098 1.096 1.0931 1.0962 1.098 1.0958 1.0924 1.0966 1.0933 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 13 6 6 6 14 14 15 5 5 5 8 8 22 8 8 9 4 4 6 1 1 7 2 2 7 9 9 13 10 10 13 3 3 11 5 5 5 24 24 25 5 5 5 27 27 28 11 11 11 30 30 31 12 12 12 33 33 34 1 1 1 36 36 37 2 2 2 39 39 40 3 3 3 42 42 43 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 19 20 14 15 21 15 21 21 8 22 23 22 23 23 9 10 10 6 7 7 7 11 11 7 12 12 13 16 16 13 17 17 11 12 12 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 114.0879 114.4353 113.7855 110.7588 109.9535 108.056 110.924 108.2741 108.7909 113.5694 110.4546 110.301 107.9415 109.6292 104.5322 120.0011 121.6376 118.3268 124.9638 121.1217 113.8882 119.4701 118.0223 122.3176 120.3567 117.4517 121.9339 117.147 121.2906 121.5499 117.4409 120.9844 121.5639 118.376 118.6568 122.8105 110.6454 111.326 112.1019 107.3308 107.6779 107.5469 111.6983 111.0266 111.7801 107.3575 107.5636 107.1755 111.3943 111.2213 111.2261 107.3318 107.7639 107.7125 111.2926 111.1529 111.3982 107.7087 107.8582 107.2382 110.7398 109.5713 102.073 111.4491 111.2596 111.3749 110.7654 101.9483 109.4045 111.1975 111.5926 111.5327 102.0328 110.1364 110.1939 111.2694 111.2593 111.5629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 9 9 9 19 19 10 10 10 20 20 13 13 13 14 14 14 15 15 15 21 21 21 6 6 6 15 15 15 21 21 21 6 6 6 14 14 14 21 21 21 5 5 22 22 23 23 9 9 10 10 8 8 10 10 8 8 9 9 1 1 7 7 2 2 7 7 9 9 16 16 9 9 9 13 13 13 10 10 17 17 10 10 10 13 13 13 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 9 9 18 18 18 10 10 19 19 19 13 13 20 20 20 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 13 13 13 13 17 17 17 17 17 17 7 11 36 37 38 7 12 39 40 41 11 12 42 43 44 8 22 23 8 22 23 8 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 4 7 4 7 4 7 4 6 4 6 1 11 1 11 2 12 2 12 13 16 13 16 13 17 13 17 3 12 3 12 30 31 32 30 31 32 3 11 3 11 33 34 35 33 34 35 -79.5052 105.3873 58.0704 -65.2699 176.5913 79.002 -106.7174 -56.7638 -175.1561 66.6605 -92.8283 91.5922 -179.8317 61.9256 -61.5754 70.6752 -167.8978 -52.8405 -166.3735 -44.9464 70.1109 -47.7669 73.6601 -171.2826 -59.9243 -179.1877 60.291 177.6884 58.425 -62.0963 58.3854 -60.8781 178.6006 59.7684 179.5665 -60.8114 -177.3775 -57.5794 62.0427 -58.3851 61.413 -178.9648 6.8762 -174.9812 -115.9446 62.1979 130.7578 -51.0996 102.7144 -75.5075 -79.4555 102.3226 2.9885 177.8774 -174.9127 -0.0239 -3.5072 -177.5258 174.358 0.3394 173.9279 -4.8025 -1.0315 -179.7619 -173.7564 5.0701 0.428 179.2544 -173.521 1.8633 5.2059 -179.4098 -90.2014 29.4918 149.5542 91.1243 -149.1825 -29.1202 173.7977 -1.5743 -5.0215 179.6065 -150.1927 -30.1365 89.3951 28.585 148.6411 -91.8273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 71368 LenC2= 12713 LenP2D= 40047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.30D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00261 0.00292 0.00333 0.00352 0.00686 0.00763 0.00900 0.00926 0.00993 0.01023 0.01127 0.01538 0.01574 0.01712 0.01739 0.01881 0.01964 0.01979 0.01997 0.02030 0.02060 0.02865 0.03329 0.03587 0.03977 0.04739 0.04943 0.05104 0.05437 0.05511 0.05522 0.05573 0.07294 0.07318 0.07397 0.07423 0.09914 0.09998 0.10024 0.10102 0.10519 0.10551 0.10679 0.13420 0.15349 0.15804 0.15955 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16009 0.16026 0.16056 0.16085 0.16146 0.16741 0.17005 0.17517 0.21272 0.23007 0.23334 0.24661 0.24931 0.24963 0.24981 0.24985 0.24991 0.25074 0.25113 0.25255 0.25538 0.27270 0.28289 0.28854 0.29262 0.29563 0.31540 0.32071 0.32419 0.32519 0.33122 0.33408 0.33470 0.33518 0.33545 0.33567 0.33695 0.33909 0.33926 0.33975 0.34068 0.34112 0.34119 0.34154 0.34169 0.34187 0.34247 0.34264 0.34311 0.34381 0.34432 0.34509 0.34722 0.36015 0.37855 0.38239 0.39657 0.41140 0.42137 0.43849 0.44518 0.45259 0.46115 0.46578 0.47180 0.50474 0.87236 RFO step: Lambda=-1.52583860D-06. 1 2 3 0.00229815 0.00000313 0.00000000 0.00000382 0.00000320 0.00000320 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 2.69233 2.79320 2.68203 2.79832 2.68896 2.78487 2.38673 2.92093 2.92440 2.92260 2.09493 2.87650 2.09856 2.09929 2.86935 2.67565 2.67842 2.67997 2.68159 2.68545 2.86201 2.68574 2.86131 2.08518 2.09004 2.09309 2.09093 2.08992 2.09289 2.09457 2.08339 2.08286 2.08309 2.08334 2.09449 2.09153 2.09206 2.08018 2.08808 2.08029 2.09326 2.08043 2.09341 2.09306 1.99021 2.00247 1.99578 1.94172 1.92261 1.87896 1.93851 1.88075 1.89935 2.01535 1.94550 1.93155 1.85087 1.87567 1.83399 2.12216 2.08905 2.07192 2.15246 2.10128 2.02944 2.06493 2.08835 2.12948 2.06642 2.08752 2.12522 2.04406 2.11969 2.11853 2.04688 2.11524 2.11974 2.06347 2.06883 2.14877 1.93764 1.93436 1.93087 1.88596 1.89105 1.88216 1.94625 1.93511 1.93578 1.88450 1.88135 1.87827 1.95540 1.92435 1.92112 1.87501 1.87239 1.91419 1.92413 1.92073 1.95388 1.91525 1.87511 1.87345 1.93050 1.93694 1.84533 1.91270 1.92122 1.91629 1.91569 1.84059 1.93480 1.92718 1.92679 1.91719 1.84781 1.93766 1.93910 1.91613 1.91600 1.90648 -1.65458 1.51782 1.04554 -1.08131 3.12493 1.67456 -1.56157 -1.10748 3.09972 1.02565 -1.64005 1.56907 -3.12888 1.07570 -1.04964 1.25075 -2.91904 -0.88465 -2.87490 -0.76150 1.27289 -0.80623 1.30717 -2.94162 -1.01978 -3.11589 1.08041 3.11495 1.01885 -1.06804 1.03611 -1.06000 3.13630 1.04064 3.14114 -1.05634 -3.08314 -0.98264 1.10307 -1.01548 1.08502 -3.11246 0.06718 -3.07033 -2.09663 1.04905 2.23211 -0.90540 1.96840 -1.17715 -1.18412 1.95351 0.02540 3.13542 -3.10536 0.00466 -0.08452 -3.12943 3.04645 0.00155 3.10115 0.00458 -0.00846 -3.10503 -3.04719 0.03978 -0.00343 3.08354 -3.06427 0.00649 0.03234 3.10310 -1.61333 0.47396 2.58803 1.57520 -2.62070 -0.50662 3.06983 -0.00073 -0.01699 -3.08755 -2.58717 -0.47218 1.60974 0.49751 2.61250 -1.58877 0.00003 -0.00011 -0.00021 -0.00014 0.00000 -0.00012 0.00034 -0.00003 0.00002 -0.00004 0.00002 0.00008 -0.00001 0.00001 -0.00033 -0.00003 -0.00002 -0.00014 0.00005 -0.00007 -0.00001 -0.00008 0.00002 -0.00006 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00004 0.00007 -0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00039 -0.00023 -0.00008 0.00010 -0.00005 -0.00002 -0.00006 0.00000 0.00002 0.00012 -0.00005 -0.00001 -0.00004 -0.00006 0.00002 0.00007 -0.00003 -0.00004 0.00001 -0.00008 0.00006 0.00013 -0.00019 0.00006 0.00005 0.00000 -0.00005 0.00001 -0.00010 0.00009 0.00004 -0.00006 0.00002 -0.00006 0.00009 -0.00003 -0.00001 -0.00003 0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00007 -0.00006 0.00002 0.00004 0.00001 0.00006 0.00000 -0.00003 -0.00005 0.00004 0.00002 0.00002 0.00002 -0.00006 0.00004 -0.00001 0.00000 0.00002 -0.00003 -0.00004 -0.00001 0.00001 0.00005 0.00002 -0.00006 0.00001 0.00002 0.00002 0.00001 0.00000 0.00004 -0.00003 -0.00003 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-0.00153 0.00160 -0.00207 0.00105 -0.00157 -0.00047 -0.00103 0.00007 0.00195 0.00038 -0.00124 -0.00281 0.00015 0.00050 -0.00091 -0.00055 0.00050 0.00034 0.00206 0.00189 -0.00315 -0.00332 -0.00290 -0.00478 -0.00495 -0.00453 0.00051 0.00070 0.00017 0.00036 0.00059 0.00073 0.00057 0.00097 0.00111 0.00095 -0.00006 -0.00039 -0.00065 -0.00034 -0.00011 -0.00022 0.00052 -0.00008 0.00006 -0.00004 0.00000 0.00044 -0.00006 0.00001 -0.00076 0.00020 0.00028 -0.00024 0.00018 -0.00012 0.00009 -0.00013 0.00013 -0.00009 0.00003 0.00009 0.00002 0.00000 0.00002 0.00001 -0.00010 0.00000 0.00002 -0.00006 0.00000 0.00018 0.00023 0.00000 0.00003 -0.00003 0.00017 -0.00004 0.00007 0.00005 -0.00096 -0.00001 -0.00008 0.00048 -0.00018 -0.00014 -0.00017 0.00007 -0.00005 0.00008 0.00001 0.00016 0.00003 -0.00026 -0.00004 0.00047 -0.00028 -0.00019 -0.00041 -0.00010 0.00050 0.00073 -0.00085 0.00021 0.00058 -0.00047 -0.00023 0.00007 -0.00016 0.00015 0.00029 -0.00021 -0.00009 -0.00026 0.00040 -0.00016 -0.00003 -0.00017 0.00013 0.00007 0.00012 -0.00010 -0.00004 -0.00009 -0.00007 0.00011 0.00008 0.00002 -0.00041 -0.00024 0.00002 0.00017 -0.00009 0.00057 -0.00006 -0.00021 -0.00024 0.00040 0.00006 0.00007 0.00015 -0.00026 0.00034 -0.00030 0.00004 0.00006 -0.00024 -0.00024 0.00002 0.00008 0.00034 0.00001 -0.00029 0.00002 0.00016 0.00008 0.00005 -0.00002 0.00238 -0.00078 -0.00032 0.00014 0.00001 -0.00039 -0.00182 -0.00067 -0.00051 -0.00039 -0.00219 -0.00195 0.00007 0.00014 0.00003 -0.00102 -0.00092 -0.00086 -0.00104 -0.00093 -0.00088 -0.00129 -0.00119 -0.00113 0.00028 0.00033 0.00049 0.00030 0.00035 0.00051 0.00042 0.00047 0.00063 -0.00149 -0.00144 -0.00152 -0.00113 -0.00108 -0.00116 -0.00118 -0.00113 -0.00121 -0.00205 -0.00157 -0.00214 -0.00166 -0.00199 -0.00151 0.00232 0.00185 0.00166 0.00119 -0.00344 -0.00023 -0.00279 0.00043 -0.00020 0.00126 -0.00084 0.00063 0.00238 0.00093 -0.00090 -0.00236 0.00030 0.00018 -0.00113 -0.00124 0.00059 0.00036 0.00204 0.00181 -0.00302 -0.00324 -0.00267 -0.00454 -0.00475 -0.00418 0.00036 0.00062 0.00048 0.00074 0.00049 0.00081 0.00061 0.00038 0.00070 0.00050 2.69227 2.79281 2.68138 2.79798 2.68885 2.78465 2.38725 2.92085 2.92447 2.92257 2.09493 2.87695 2.09851 2.09929 2.86860 2.67585 2.67870 2.67972 2.68177 2.68533 2.86210 2.68561 2.86144 2.08508 2.09007 2.09317 2.09095 2.08992 2.09291 2.09458 2.08330 2.08286 2.08311 2.08328 2.09450 2.09170 2.09229 2.08018 2.08811 2.08026 2.09344 2.08039 2.09348 2.09311 1.98925 2.00245 1.99570 1.94220 1.92242 1.87882 1.93834 1.88083 1.89930 2.01544 1.94551 1.93171 1.85090 1.87541 1.83394 2.12263 2.08877 2.07173 2.15205 2.10119 2.02994 2.06566 2.08750 2.12968 2.06699 2.08705 2.12500 2.04413 2.11953 2.11868 2.04717 2.11502 2.11965 2.06322 2.06923 2.14861 1.93761 1.93418 1.93100 1.88603 1.89116 1.88205 1.94621 1.93502 1.93571 1.88461 1.88143 1.87829 1.95499 1.92411 1.92114 1.87518 1.87230 1.91477 1.92407 1.92052 1.95364 1.91565 1.87517 1.87352 1.93065 1.93668 1.84567 1.91240 1.92126 1.91635 1.91545 1.84035 1.93482 1.92726 1.92712 1.91719 1.84752 1.93768 1.93926 1.91620 1.91605 1.90646 -1.65220 1.51705 1.04522 -1.08117 3.12494 1.67417 -1.56339 -1.10814 3.09921 1.02526 -1.64224 1.56713 -3.12881 1.07583 -1.04961 1.24973 -2.91995 -0.88551 -2.87594 -0.76244 1.27200 -0.80752 1.30599 -2.94276 -1.01951 -3.11556 1.08090 3.11525 1.01920 -1.06753 1.03653 -1.05953 3.13693 1.03915 3.13971 -1.05786 -3.08428 -0.98372 1.10191 -1.01667 1.08389 -3.11367 0.06513 -3.07190 -2.09877 1.04739 2.23012 -0.90691 1.97072 -1.17530 -1.18247 1.95470 0.02196 3.13519 -3.10815 0.00508 -0.08472 -3.12816 3.04561 0.00217 3.10353 0.00550 -0.00936 -3.10739 -3.04689 0.03996 -0.00455 3.08230 -3.06367 0.00685 0.03438 3.10491 -1.61636 0.47072 2.58537 1.57066 -2.62545 -0.51080 3.07019 -0.00010 -0.01651 -3.08680 -2.58668 -0.47136 1.61034 0.49789 2.61321 -1.58827 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000386 0.000063 0.008781 0.002298 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.185279e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 9 10 11 11 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 18 10 19 13 20 8 6 14 15 21 8 22 23 8 9 10 11 12 13 16 13 17 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1.4247 1.4781 1.4193 1.4808 1.4229 1.4737 1.263 1.5457 1.5475 1.5466 1.1086 1.5222 1.1105 1.1109 1.5184 1.4159 1.4174 1.4182 1.419 1.4211 1.5145 1.4212 1.5141 1.1034 1.106 1.1076 1.1065 1.1059 1.1075 1.1084 1.1025 1.1022 1.1023 1.1025 1.1084 1.1068 1.1071 1.1008 1.105 1.1008 1.1077 1.1009 1.1078 1.1076 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 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 9 10 13 6 6 6 14 14 15 5 5 5 8 8 22 8 8 9 4 4 6 1 1 7 2 2 7 9 9 13 10 10 13 3 3 11 5 5 5 24 24 25 5 5 5 27 27 28 11 11 11 30 30 31 12 12 12 33 33 34 1 1 1 36 36 37 2 2 2 39 39 40 3 3 3 42 42 43 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 19 20 14 15 21 15 21 21 8 22 23 22 23 23 9 10 10 6 7 7 7 11 11 7 12 12 13 16 16 13 17 17 11 12 12 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 114.0308 114.7328 114.3496 111.2526 110.1572 107.6564 111.0684 107.7592 108.8247 115.4713 111.4691 110.6697 106.0472 107.468 105.0796 121.5908 119.6937 118.7125 123.3268 120.3947 116.2781 118.3117 119.6537 122.01 118.397 119.6061 121.7664 117.1162 121.4494 121.3827 117.2776 121.1942 121.452 118.2284 118.5354 123.1155 111.0184 110.8305 110.6308 108.0576 108.349 107.8397 111.5117 110.8734 110.9119 107.9737 107.7934 107.6169 112.036 110.2573 110.072 107.4301 107.28 109.6753 110.2444 110.0495 111.9491 109.7358 107.436 107.3409 110.6093 110.9786 105.7296 109.5898 110.0778 109.7956 109.7607 105.458 110.8559 110.4193 110.3967 109.8466 105.8719 111.0196 111.1022 109.7861 109.7789 109.2331 -DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 18 18 9 9 9 19 19 10 10 10 20 20 13 13 13 14 14 14 15 15 15 21 21 21 6 6 6 15 15 15 21 21 21 6 6 6 14 14 14 21 21 21 5 5 22 22 23 23 9 9 10 10 8 8 10 10 8 8 9 9 1 1 7 7 2 2 7 7 9 9 16 16 9 9 9 13 13 13 10 10 17 17 10 10 10 13 13 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 18 18 18 10 10 19 19 19 13 13 20 20 20 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 13 13 13 13 17 17 17 17 17 7 11 36 37 38 7 12 39 40 41 11 12 42 43 44 8 22 23 8 22 23 8 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 4 7 4 7 4 7 4 6 4 6 1 11 1 11 2 12 2 12 13 16 13 16 13 17 13 17 3 12 3 12 30 31 32 30 31 32 3 11 3 11 33 34 35 33 34 -94.8003 86.9648 59.9049 -61.9543 179.0455 95.9452 -89.4716 -63.4538 177.6008 58.7653 -93.9677 89.9012 -179.2715 61.6328 -60.1399 71.6627 -167.2485 -50.6866 -164.7197 -43.6308 72.931 -46.1934 74.8954 -168.5427 -58.4294 -178.5273 61.9028 178.4736 58.3756 -61.1943 59.3645 -60.7335 179.6966 59.6242 179.9742 -60.5235 -176.6511 -56.3011 63.2011 -58.183 62.1671 -178.3307 3.8491 -175.9169 -120.1279 60.106 127.8903 -51.8758 112.7812 -67.4454 -67.8453 111.9281 1.4553 179.6462 -177.9242 0.2667 -4.8428 -179.303 174.5488 0.0886 177.6829 0.2622 -0.4845 -177.9051 -174.5912 2.2791 -0.1964 176.6739 -175.5696 0.3719 1.8529 177.7944 -92.4372 27.1557 148.2835 90.2521 -150.1549 -29.0272 175.8881 -0.0416 -0.9736 -176.9033 -148.234 -27.0538 92.2311 28.5051 149.6853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 0 256.16879999999986 AuxInfo=1/0/N:14,15,16,17,20,18,19,6,5,11,12,8,7,13,9,10,4,3,1,2/E:(1,2)(3,4)(6,7)(10,11)(15,16)(19,20)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:44OOOO1CCC3C3C3C3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s4s6s7;s1s7;s2s7;s9;s10;s3s11s12;s5;s5;s11;s12;s1;s2;s3;s5;s6;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.833713 0.000000 4.801149 4.796145 0.000000 3.558837 3.326802 6.450859 0.000000 4.444875 4.722825 7.901740 2.848948 0.000000 3.215092 3.713463 6.381921 2.411755 1.542261 0.000000 2.417156 2.422593 4.191708 2.368613 3.898088 2.518709 0.000000 2.843562 2.894591 5.691186 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2.555780 3.883507 1.514141 2.560902 7.346038 8.482607 5.117090 0.000000 1.478097 5.653238 5.599248 3.979808 5.091795 4.099896 3.307258 3.552394 2.435103 4.554169 3.257110 5.079852 4.512532 6.330697 5.792810 3.464643 6.569230 0.000000 5.677707 1.480809 5.649588 3.235459 5.459305 4.728578 3.327257 3.509007 4.590798 2.442488 5.127357 3.287470 4.557206 5.076279 6.917776 6.619030 3.485115 6.138490 0.000000 5.669961 5.640644 1.473690 7.104663 9.028492 7.560466 5.076124 6.562979 4.555989 4.533438 3.302643 3.270621 2.434272 9.546069 10.020193 3.530510 3.477822 6.041199 6.067127 0.000000 4.458588 5.191907 8.389111 2.644876 1.108587 2.158143 4.194986 2.725574 4.876488 5.227145 6.288874 6.570893 6.980638 2.161103 2.174238 7.259070 7.750666 4.776878 5.605459 9.211888 0.000000 2.467359 4.568109 6.424970 3.122366 2.208818 1.110512 2.793070 2.117740 2.959015 4.030893 4.253618 5.074350 5.121836 3.517296 2.679461 5.058830 6.417857 3.465859 5.524021 7.447658 2.617569 0.000000 3.687150 3.564567 6.312255 3.179678 2.198965 1.110895 2.754144 2.136889 3.498660 3.456658 4.617618 4.581009 5.028757 2.739485 2.899476 5.721351 5.651380 4.842841 4.711662 7.457013 3.085409 1.763300 0.000000 5.654202 3.872490 8.219922 2.632321 2.199389 2.801850 4.206599 2.903577 5.420874 4.573856 6.660146 5.972178 6.849677 1.103428 3.515957 7.962789 6.749500 6.230865 4.141664 9.061274 2.504439 3.866483 3.037034 0.000000 6.553832 5.575482 9.684000 4.033729 2.198947 3.518043 5.602842 4.194026 6.628804 6.170795 7.945231 7.556184 8.308975 1.106002 2.796575 9.108866 8.398008 7.112384 5.928896 10.610437 2.511933 4.373170 3.779378 1.788119 0.000000 5.986913 4.531602 8.511121 3.939859 2.197619 2.825515 4.763950 3.649542 5.825623 5.141597 6.998770 6.422913 7.214649 1.107613 2.816816 8.208571 7.171325 6.868549 5.246416 9.574047 3.091555 3.775545 2.557642 1.792721 1.789031 0.000000 4.635057 6.601708 8.880775 4.694905 2.207072 2.798119 5.200325 4.135533 5.412940 6.364238 6.692862 7.499728 7.601849 3.522239 1.106473 7.316710 8.766707 5.273267 7.433303 9.926490 2.521496 2.488387 3.310173 4.376158 3.804305 3.846495 0.000000 6.065381 6.907225 10.008260 5.021156 2.198599 3.505586 6.066508 4.760361 6.619776 7.030925 7.953626 8.305380 8.673732 2.780641 1.105936 8.778311 9.414319 6.651288 7.579649 11.047505 2.537454 3.730637 3.889377 3.795993 2.569128 3.136957 1.789578 0.000000 5.396610 6.126085 8.863195 4.952527 2.200274 2.796725 5.292600 4.285258 5.784732 6.156194 6.978277 7.293269 7.618079 2.837157 1.107509 7.795450 8.354860 6.336382 7.093086 10.040892 3.103162 2.960023 2.721923 3.850649 3.190017 2.652186 1.788801 1.786356 0.000000 3.350236 6.319368 3.305232 6.291658 7.687773 6.287449 4.409521 5.608794 3.123388 4.907542 2.186763 4.412737 3.109570 8.710133 8.376312 1.108400 5.599012 3.423177 6.957932 3.484683 7.701548 5.714405 6.514029 8.504433 9.688985 8.931647 7.932877 9.398013 8.568743 0.000000 2.526613 6.223867 3.877888 6.044902 6.765493 5.366873 4.085178 5.110630 2.693700 4.848844 2.159964 4.616309 3.415873 7.905360 7.190979 1.102484 5.939069 3.163296 7.150659 4.627521 6.927118 4.612679 5.504513 7.912850 8.872473 8.028258 6.669772 8.244361 7.272493 1.782160 0.000000 3.901742 6.220676 2.496276 6.846797 7.894752 6.386855 4.589725 5.930920 3.405524 4.839923 2.157405 4.093386 2.697943 8.816499 8.461451 1.102203 5.096696 4.561332 7.135285 3.230610 8.153348 5.844927 6.311533 8.692113 9.860918 8.815912 8.093556 9.546733 8.421346 1.780219 1.802384 0.000000 6.229066 3.886457 2.507787 6.522952 8.101279 6.731513 4.587091 5.907914 4.834037 3.405528 4.093423 2.159357 2.700058 8.169132 9.125455 5.098233 1.102324 7.090758 4.578605 3.180600 8.569188 6.992244 6.249074 7.657706 9.242525 7.911157 9.355321 10.101182 8.911332 5.628472 5.955269 4.840480 0.000000 6.222710 2.503003 3.884781 5.523101 7.088359 5.912709 4.074042 5.067133 4.834862 2.684846 4.609865 2.156986 3.412719 6.878896 8.228053 5.934890 1.102456 7.101022 3.147456 4.575425 7.580032 6.439090 5.402001 6.268956 7.900251 6.603638 8.641856 9.103595 8.032458 6.503896 6.650714 5.951461 1.803129 0.000000 6.321338 3.355318 3.316939 5.861921 7.949624 6.715456 4.410469 5.583548 4.910605 3.117881 4.419659 2.185327 3.114563 7.909546 9.190292 5.603782 1.108358 6.900865 3.463194 3.427317 8.236976 7.116274 6.445334 7.197949 8.920983 7.838113 9.476816 10.083430 9.156929 5.891465 6.512491 5.630298 1.782065 1.781086 0.000000 2.135751 5.260103 5.945682 3.223209 4.764477 3.937815 3.143620 3.127448 2.721500 4.339398 3.711412 5.050624 4.752633 5.872283 5.684409 4.234729 6.482163 1.106789 5.520203 6.291316 4.291973 3.564504 4.797528 5.637261 6.602104 6.530226 5.308203 6.453270 6.337606 4.142989 4.117157 5.323221 7.150489 6.940984 6.703537 0.000000 2.140578 6.078394 5.195282 4.771794 6.144302 5.060848 3.812376 4.373256 2.742647 4.857925 3.079949 5.097699 4.313740 7.325410 6.868978 2.967499 6.530904 1.107071 6.503419 5.434032 5.848610 4.446457 5.704377 7.151670 8.142720 7.826049 6.344050 7.748254 7.362134 2.615043 2.839555 4.050744 6.959914 7.210869 6.770990 1.808931 0.000000 2.068498 6.552998 6.543915 4.594606 5.197021 4.412567 4.185805 4.180179 3.335718 5.513111 4.171162 6.096091 5.497622 6.579270 5.650472 4.155312 7.599922 1.100784 7.072392 7.025959 4.811002 3.616269 5.225617 6.628481 7.257077 7.156616 4.958216 6.438941 6.259768 4.118396 3.600104 5.217514 8.094897 8.093954 7.976212 1.809201 1.806311 0.000000 5.307748 2.126063 6.054309 2.459320 5.006866 4.410790 3.180519 3.066623 4.415900 2.745644 5.151224 3.780317 4.850417 4.748095 6.527169 6.589825 4.290781 5.558343 1.104964 6.398916 4.951531 5.178984 4.651458 3.773901 5.529616 5.146996 6.986020 7.133703 6.869275 6.828369 7.040413 7.253269 5.380975 4.120198 4.227112 4.800469 5.984155 6.443374 0.000000 6.590978 2.067271 6.554607 3.822310 5.708347 5.194940 4.214375 4.168524 5.548611 3.335880 6.126666 4.169697 5.511997 5.025639 7.145230 7.633035 4.126533 7.103086 1.100841 7.012889 5.917168 6.114273 5.082108 4.042335 5.774322 5.108487 7.796584 7.703205 7.265246 8.022816 8.131995 8.112450 5.177483 3.529861 4.114448 6.456651 7.537176 7.986900 1.811508 0.000000 6.069163 2.141908 5.247180 4.070432 6.461945 5.609738 3.802765 4.304725 4.867289 2.728592 5.126182 3.104440 4.349721 6.166239 7.909324 6.561184 3.006650 6.446635 1.107708 5.447065 6.571949 6.296380 5.582144 5.241425 7.029474 6.321238 8.355691 8.614152 8.076677 6.800858 7.239531 6.993289 4.092641 2.854984 2.671145 5.865431 6.630642 7.457806 1.816898 1.807444 0.000000 6.590222 6.558418 2.066688 8.175597 10.009558 8.517007 6.085069 7.589100 5.520222 5.500019 4.192219 4.164194 3.335224 10.520007 10.945838 4.181394 4.130675 6.996323 7.018497 1.100916 10.238430 8.372507 8.342857 10.059017 11.597373 10.486359 10.837505 11.992119 10.905364 4.137228 5.244102 3.626743 3.575723 5.193061 4.081275 7.319526 6.338384 7.936464 7.423070 7.912848 6.354123 0.000000 5.298597 6.039571 2.137777 7.013590 8.992137 7.550260 5.095786 6.525480 4.376648 4.824130 3.153010 3.764586 2.741607 9.646745 9.965495 3.100247 4.284688 5.440487 6.396400 1.107785 9.064207 7.331503 7.595676 9.182113 10.682313 9.782685 9.773075 10.981451 10.084854 2.736874 4.185153 2.992629 4.154898 5.374044 4.194408 5.730951 4.692160 6.387037 6.544444 7.417184 5.827821 1.806899 0.000000 6.058681 5.245093 2.138660 6.886971 9.038302 7.638658 5.079534 6.501557 4.838734 4.327809 3.791159 3.095093 2.731629 9.409069 10.156171 4.335015 3.010181 6.366829 5.447847 1.107597 9.188277 7.674705 7.549804 8.812541 10.451793 9.463524 10.160031 11.139816 10.211810 4.261463 5.422742 4.197724 2.906618 4.093238 2.643477 6.428462 5.829676 7.415445 5.828549 6.353007 4.688885 1.806665 1.806191 0.000000 0.5026920 0.2196967 0.1717736 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= 241 241 241 241 241 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 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= 14196 NPrTT= 71368 LenC2= 12623 LenP2D= 39575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.47D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 241 241 241 241 241 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -923.325429834459 -923.413247249234 -0.087817414775 -923.653339979709 -0.240092730475 -923.608732843520 0.044607136189 -923.734601937737 -0.125869094217 -923.738737722692 -0.004135784955 -923.738895268916 -0.000157546224 -923.738933035535 -0.000037766619 -923.738936056484 -0.000003020949 -923.738996358564 -0.000060302080 -923.738999433865 -0.000003075301 -923.738999045701 0.000000388165 -923.738999507126 -0.000000461426 -923.738999513960 -0.000000006834 -923.738999514360 -0.000000000399 -923.738999514423 -0.000000000064 -923.738999514457 -0.000000000034 -923.738999514 17 9.203211454577e+02 -5.519805457021e+03 1.994025512434e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206126 IEndB= 206126 NGot= 402653184 MDV= 402525451 LenX= 402525451 LenY= 402463506 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. 7.09842723e-01 2.68812330e-01 -7.39904058e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 8 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 1 1 1 -0.005638435 0.004718286 0.010298527 -0.008430841 -0.004229252 0.010180465 0.001980209 -0.001148345 0.011218330 -0.029991083 -0.003480866 -0.068648476 0.000349747 0.006037862 -0.001916571 -0.012054388 0.004416896 0.007722630 0.005406593 0.001255458 -0.000815797 0.028380846 0.003860214 0.064301684 0.005299147 -0.006382811 0.004802848 0.008847715 0.002917330 0.004222684 -0.002001502 -0.004672676 -0.000826471 -0.003258960 0.004121602 -0.000810127 -0.007864783 0.001635372 0.001729059 0.000620281 -0.001882889 -0.007490476 -0.002523397 0.001928920 -0.001120753 0.004587788 0.010909990 0.010345095 0.002796464 -0.013213162 0.008305178 -0.006352696 0.009128104 0.005106512 -0.009066879 -0.007994224 0.001450844 0.007527335 -0.001573969 0.011668554 0.001297212 -0.004357467 0.005322593 0.001510303 -0.002387679 -0.003158366 0.001374761 -0.000622871 -0.002216003 0.001476578 -0.001895565 -0.003240918 -0.007237553 0.000766667 -0.001283502 0.001740307 -0.003525879 0.007622302 0.002760893 0.007082050 0.001381962 -0.006773786 0.000022573 -0.001506414 0.001938303 -0.004928959 0.005696329 0.003455740 0.003453252 -0.004702936 -0.001468864 0.000266984 -0.001521686 0.001599439 -0.001850115 -0.000742465 0.001974065 0.001718421 -0.000295841 -0.001332132 0.000453554 -0.001640310 0.002929833 -0.002860974 -0.005302680 -0.002294955 -0.000513913 -0.006306699 0.005646750 0.003089190 -0.007324285 -0.001940868 0.005374779 -0.007864431 -0.000616247 0.000374752 -0.004819616 -0.002465331 -0.004104938 -0.008420428 0.005765665 -0.002990208 -0.008108746 0.007674779 0.000000959 -0.006270441 0.002569751 0.006068002 -0.007054159 0.001802200 -0.004984455 -0.007966998 0.068648476 0.010293088 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -923.754126484524 -923.755014326896 -0.000887842372 -923.754999293013 0.000015033883 -923.755020477304 -0.000021184291 -923.755020849883 -0.000000372579 -923.754924557373 0.000096292511 -923.754927264214 -0.000002706842 -923.754926211230 0.000001052985 -923.754927452535 -0.000001241306 -923.754927488995 -0.000000036460 -923.754927490603 -0.000000001608 -923.754927490650 -0.000000000047 -923.754927490645 0.000000000005 -923.754927491 13 9.191914377159e+02 -5.464412655938e+03 1.967142426366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206126 IEndB= 206126 NGot= 402653184 MDV= 402525451 LenX= 402525451 LenY= 402463506 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.780942 -18.778458 -18.773234 -18.755637 -9.991351 -9.963531 -9.962013 -9.960159 -9.948808 -9.946802 -9.934706 -9.920109 -9.919161 -9.915883 -9.893501 -9.891376 -9.891268 -9.889690 -9.873944 -9.865882 -0.957660 -0.953549 -0.951323 -0.943740 -0.782687 -0.725051 -0.713138 -0.705736 -0.650799 -0.649909 -0.642443 -0.629789 -0.608419 -0.600653 -0.587568 -0.551009 -0.519742 -0.503680 -0.473837 -0.469441 -0.467662 -0.430077 -0.424575 -0.420046 -0.414885 -0.404449 -0.400597 -0.396323 -0.395311 -0.391936 -0.384019 -0.377225 -0.371861 -0.366368 -0.362565 -0.362530 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1.696551 1.642549 1.663938 1.645294 1.509756 1.363694 1.765503 1.709824 1.722604 1.444289 1.506592 1.936503 2.609054 2.708429 2.350862 2.081748 2.134031 2.063201 2.076661 1.814160 2.071514 2.258819 2.115816 2.008079 2.393066 2.037862 2.070028 2.230182 1.881946 2.360068 2.244081 3.002899 3.158387 2.474176 1.830369 2.150546 1.985877 2.376998 2.482452 2.393916 2.530605 2.547551 2.708365 2.822610 2.966451 2.737046 2.898285 2.775624 2.967914 2.956252 2.650400 2.685329 2.961184 2.740631 2.830362 2.918943 2.923642 2.697625 2.756971 2.721905 2.870616 2.774575 2.635987 2.644027 2.723579 2.670044 2.711699 2.653347 2.655050 2.791257 2.693332 2.647595 2.805005 2.773108 2.758582 2.826324 2.681482 2.733956 2.693047 2.754493 2.772351 2.731338 2.881622 2.847592 2.947943 2.662688 2.916050 2.643371 2.703144 2.969786 2.911522 5.353552 5.237190 5.471577 5.471558 57.410314 57.392153 57.391875 57.409348 57.397003 57.410709 57.414808 57.403367 57.396976 57.395697 57.397550 57.389363 57.375588 57.401638 57.398014 57.391052 105.843635 105.843783 105.840551 105.838345 9.191914377159D+02 PT5471.900S 2018-02-24T01:36:39.000+01:00 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 39 40 41 42 43 44 O O O O 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 H H H -0.282002 -0.275203 -0.268634 -0.194484 -0.006697 -0.518752 0.067200 0.051119 0.034679 0.037745 0.225639 0.223018 0.017740 -0.724990 -0.732613 -0.850198 -0.849639 -0.527649 -0.533033 -0.522020 0.213196 0.275620 0.257519 0.246314 0.212481 0.206696 0.216493 0.220770 0.210586 0.223208 0.261215 0.257979 0.256312 0.263566 0.223374 0.250428 0.219881 0.230138 0.265125 0.228150 0.212259 0.233761 0.221156 0.222543 0.00000 -9.96353 -9.96201 -9.96016 -9.94881 -9.94680 -9.93471 -9.92011 -9.91916 -9.91588 -9.89350 -9.89138 -9.89127 -9.88969 -9.87394 -9.86588 -0.95766 -0.95355 -0.95132 -0.94374 -0.78269 -0.72505 -0.71314 -0.70574 -0.65080 -0.64991 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78094 -18.77846 -18.77323 -18.75564 -9.99135 -9.96353 -9.96201 -9.96016 -9.94881 -9.94680 -9.93471 -9.92011 -9.91916 -9.91588 -9.89350 -9.89138 -9.89127 -9.88969 -9.87394 -9.86588 -0.95766 -0.95355 -0.95132 -0.94374 -0.78269 -0.72505 -0.71314 -0.70574 -0.65080 -0.64991 -0.64244 -0.62979 -0.60842 -0.60065 -0.58757 -0.55101 -0.51974 -0.50368 -0.47384 -0.46944 -0.46766 -0.43008 -0.42457 -0.42005 -0.41488 -0.40445 -0.40060 -0.39632 -0.39531 -0.39194 -0.38402 -0.37723 -0.37186 -0.36637 -0.36256 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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43 44 O O O O 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 H H H -0.291194 -0.280717 -0.278731 -0.222688 -0.016438 -0.511421 0.094040 0.080037 0.009438 0.021738 0.237846 0.225981 0.017739 -0.708838 -0.717488 -0.835399 -0.834633 -0.518797 -0.521747 -0.514996 0.216489 0.276760 0.247466 0.250705 0.205154 0.197091 0.212349 0.215783 0.206044 0.217015 0.258512 0.261497 0.259001 0.261777 0.217964 0.236603 0.220520 0.233867 0.260484 0.229948 0.208740 0.235589 0.217410 0.219500 0.00000 1.15259601e+00 4.21171103e-01 -7.94195987e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9296 1.0705 -2.0186 3.7153 -112.2787 -111.6223 -123.7052 -1.5653 -10.5397 0.7766 3.5900 4.2464 -7.8365 -1.5653 -10.5397 0.7766 78.5318 50.0029 10.8094 15.2790 17.3362 -13.1584 8.8795 8.2402 -28.1671 5.0832 -5484.5836 -2171.7627 -691.8406 103.9418 -49.1995 124.1266 -140.5455 32.9930 -148.1699 -1345.1246 -1146.6670 -457.0937 -45.1668 29.5084 55.4830 0 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AuxInfo=1/0/N:14,15,16,17,20,18,19,6,5,11,12,8,7,13,9,10,4,3,1,2/E:(1,2)(3,4)(6,7)(10,11)(15,16)(19,20)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:44OOOO1CCC3C3C3C3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s4s6s7;s1s7;s2s7;s9;s10;s3s11s12;s5;s5;s11;s12;s1;s2;s3;s5;s6;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000256516 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H24O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:14,15,16,17,20,18,19,6,5,11,12,8,7,13,9,10,4,3,1,2/E:(1,2)(3,4)(6,7)(10,11)(15,16)(19,20)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:44OOOO1CCC3C3C3C3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s4s6s7;s1s7;s2s7;s9;s10;s3s11s12;s5;s5;s11;s12;s1;s2;s3;s5;s6;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18423.inp" -scrdir="/scratch/" chk=000256516-Freq.chk nprocshared=4 mem=3GB #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 000256516 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 16 16 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 1 1 1 15.9949146 15.9949146 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 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 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 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| 0.000495 0.000103 0.075407 0.026071 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.321299e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1654.3238590609 248 576 248 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:14,15,16,17,20,18,19,6,5,11,12,8,7,13,9,10,4,3,1,2/E:(1,2)(3,4)(6,7)(10,11)(15,16)(19,20)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:44OOOO1CCC3C3C3C3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s4s6s7;s1s7;s2s7;s9;s10;s3s11s12;s5;s5;s11;s12;s1;s2;s3;s5;s6;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.872581 0.000000 4.895600 4.892861 0.000000 3.745622 3.130501 6.503028 0.000000 4.446408 4.805940 8.067465 2.901986 0.000000 3.178782 3.824394 6.552759 2.454533 1.545690 0.000000 2.438854 2.436513 4.238139 2.416876 3.970615 2.582459 0.000000 2.887449 2.847431 5.755890 1.263005 2.594203 1.522180 1.518396 0.000000 1.424718 3.724857 3.719033 3.473321 4.721005 3.265454 1.415894 2.561780 0.000000 3.731174 1.419270 3.724022 3.141340 4.901892 3.607159 1.417358 2.539013 2.437598 0.000000 2.457716 4.264798 2.440711 4.727216 6.082144 4.581647 2.478856 3.874174 1.418179 2.848839 0.000000 4.268900 2.453154 2.444743 4.483904 6.225441 4.834843 2.477960 3.858010 2.844859 1.419038 2.499236 0.000000 3.733597 3.728734 1.422935 5.093744 6.686744 5.190061 2.817173 4.335411 2.422368 2.425315 1.421079 1.421230 0.000000 5.654454 4.572196 8.592804 3.243549 1.547528 2.553057 4.560224 3.216540 5.616762 5.108275 6.899349 6.479750 7.226956 0.000000 5.072456 6.117064 8.951553 4.391099 1.546573 2.535465 5.109346 3.913609 5.597955 6.110650 6.902455 7.332241 7.637031 2.550975 0.000000 2.913761 5.777270 2.883354 5.977011 7.100913 5.635436 3.868618 5.118676 2.558559 4.362791 1.514509 3.883576 2.560228 8.096301 7.717555 0.000000 5.781035 2.905522 2.891403 5.581462 7.345093 6.046927 3.865918 5.091645 4.357811 2.555781 3.883508 1.514142 2.560902 7.346038 8.482607 5.117090 0.000000 1.478097 5.653238 5.599248 3.979808 5.091796 4.099897 3.307259 3.552394 2.435103 4.554169 3.257110 5.079852 4.512532 6.330698 5.792810 3.464643 6.569230 0.000000 5.677708 1.480810 5.649588 3.235459 5.459306 4.728579 3.327257 3.509007 4.590799 2.442489 5.127358 3.287470 4.557206 5.076279 6.917776 6.619031 3.485116 6.138491 0.000000 5.669962 5.640644 1.473690 7.104663 9.028493 7.560466 5.076124 6.562979 4.555989 4.533438 3.302643 3.270621 2.434272 9.546069 10.020193 3.530510 3.477822 6.041200 6.067128 0.000000 4.458588 5.191907 8.389111 2.644876 1.108587 2.158142 4.194987 2.725574 4.876488 5.227144 6.288875 6.570893 6.980637 2.161103 2.174237 7.259069 7.750667 4.776878 5.605459 9.211888 0.000000 2.467359 4.568109 6.424970 3.122367 2.208819 1.110513 2.793070 2.117740 2.959015 4.030893 4.253617 5.074350 5.121835 3.517297 2.679461 5.058829 6.417857 3.465859 5.524021 7.447658 2.617570 0.000000 3.687150 3.564567 6.312255 3.179678 2.198965 1.110894 2.754145 2.136889 3.498660 3.456658 4.617618 4.581008 5.028757 2.739485 2.899476 5.721351 5.651381 4.842842 4.711663 7.457013 3.085409 1.763300 0.000000 5.654202 3.872490 8.219921 2.632320 2.199389 2.801849 4.206599 2.903577 5.420874 4.573855 6.660146 5.972177 6.849676 1.103428 3.515957 7.962789 6.749500 6.230866 4.141664 9.061274 2.504439 3.866484 3.037034 0.000000 6.553832 5.575482 9.684000 4.033729 2.198947 3.518042 5.602843 4.194027 6.628804 6.170795 7.945231 7.556184 8.308975 1.106002 2.796576 9.108866 8.398009 7.112384 5.928897 10.610437 2.511933 4.373171 3.779378 1.788120 0.000000 5.986914 4.531602 8.511121 3.939859 2.197619 2.825515 4.763950 3.649542 5.825623 5.141596 6.998770 6.422913 7.214649 1.107612 2.816816 8.208571 7.171325 6.868550 5.246416 9.574047 3.091554 3.775546 2.557643 1.792721 1.789030 0.000000 4.635056 6.601708 8.880775 4.694906 2.207072 2.798119 5.200325 4.135533 5.412940 6.364237 6.692862 7.499727 7.601848 3.522240 1.106474 7.316709 8.766707 5.273267 7.433303 9.926490 2.521496 2.488387 3.310172 4.376158 3.804306 3.846496 0.000000 6.065380 6.907225 10.008260 5.021156 2.198598 3.505585 6.066507 4.760361 6.619776 7.030924 7.953625 8.305380 8.673731 2.780642 1.105936 8.778310 9.414319 6.651288 7.579650 11.047505 2.537453 3.730637 3.889377 3.795993 2.569129 3.136958 1.789578 0.000000 5.396609 6.126085 8.863195 4.952527 2.200274 2.796725 5.292600 4.285258 5.784732 6.156193 6.978276 7.293268 7.618078 2.837157 1.107509 7.795449 8.354860 6.336382 7.093086 10.040892 3.103161 2.960023 2.721923 3.850649 3.190017 2.652186 1.788800 1.786355 0.000000 3.350236 6.319368 3.305232 6.291658 7.687773 6.287449 4.409521 5.608794 3.123387 4.907542 2.186762 4.412737 3.109570 8.710134 8.376312 1.108399 5.599013 3.423176 6.957933 3.484683 7.701548 5.714404 6.514029 8.504432 9.688985 8.931647 7.932876 9.398012 8.568743 0.000000 2.526614 6.223867 3.877888 6.044902 6.765493 5.366874 4.085178 5.110630 2.693700 4.848844 2.159964 4.616309 3.415873 7.905360 7.190979 1.102484 5.939069 3.163296 7.150659 4.627521 6.927118 4.612678 5.504513 7.912850 8.872473 8.028259 6.669771 8.244360 7.272493 1.782160 0.000000 3.901743 6.220676 2.496276 6.846797 7.894753 6.386855 4.589725 5.930920 3.405524 4.839923 2.157405 4.093386 2.697944 8.816499 8.461451 1.102204 5.096696 4.561332 7.135285 3.230610 8.153348 5.844927 6.311533 8.692113 9.860918 8.815912 8.093555 9.546733 8.421346 1.780220 1.802384 0.000000 6.229068 3.886457 2.507788 6.522952 8.101280 6.731513 4.587092 5.907914 4.834038 3.405529 4.093424 2.159358 2.700059 8.169133 9.125455 5.098233 1.102324 7.090759 4.578606 3.180600 8.569188 6.992244 6.249074 7.657706 9.242525 7.911157 9.355321 10.101182 8.911332 5.628473 5.955270 4.840481 0.000000 6.222710 2.503002 3.884781 5.523100 7.088359 5.912709 4.074042 5.067132 4.834862 2.684846 4.609865 2.156986 3.412718 6.878896 8.228053 5.934890 1.102456 7.101023 3.147456 4.575426 7.580032 6.439090 5.402001 6.268955 7.900251 6.603638 8.641855 9.103595 8.032458 6.503896 6.650714 5.951461 1.803129 0.000000 6.321338 3.355318 3.316939 5.861921 7.949624 6.715456 4.410468 5.583548 4.910606 3.117882 4.419659 2.185327 3.114563 7.909546 9.190292 5.603782 1.108358 6.900865 3.463194 3.427317 8.236976 7.116274 6.445334 7.197948 8.920983 7.838113 9.476816 10.083430 9.156929 5.891465 6.512491 5.630299 1.782065 1.781086 0.000000 2.135751 5.260103 5.945682 3.223209 4.764477 3.937816 3.143620 3.127448 2.721499 4.339397 3.711412 5.050623 4.752632 5.872283 5.684408 4.234729 6.482163 1.106788 5.520203 6.291316 4.291973 3.564503 4.797528 5.637260 6.602104 6.530226 5.308202 6.453269 6.337606 4.142989 4.117157 5.323222 7.150490 6.940984 6.703538 0.000000 2.140577 6.078394 5.195282 4.771794 6.144302 5.060848 3.812376 4.373255 2.742646 4.857925 3.079949 5.097699 4.313739 7.325410 6.868977 2.967498 6.530904 1.107070 6.503420 5.434032 5.848610 4.446456 5.704377 7.151670 8.142721 7.826049 6.344050 7.748253 7.362133 2.615043 2.839555 4.050744 6.959915 7.210869 6.770991 1.808931 0.000000 2.068497 6.552998 6.543914 4.594606 5.197021 4.412567 4.185804 4.180179 3.335717 5.513110 4.171161 6.096091 5.497621 6.579270 5.650472 4.155311 7.599922 1.100784 7.072392 7.025959 4.811003 3.616268 5.225617 6.628481 7.257077 7.156616 4.958216 6.438940 6.259768 4.118395 3.600104 5.217514 8.094898 8.093954 7.976212 1.809200 1.806310 0.000000 5.307748 2.126063 6.054309 2.459320 5.006867 4.410790 3.180519 3.066623 4.415900 2.745644 5.151224 3.780316 4.850416 4.748094 6.527169 6.589825 4.290781 5.558343 1.104964 6.398917 4.951531 5.178984 4.651458 3.773900 5.529616 5.146996 6.986021 7.133703 6.869274 6.828369 7.040413 7.253270 5.380975 4.120197 4.227111 4.800470 5.984155 6.443374 0.000000 6.590977 2.067271 6.554606 3.822309 5.708347 5.194939 4.214374 4.168523 5.548611 3.335879 6.126666 4.169696 5.511996 5.025639 7.145229 7.633035 4.126533 7.103086 1.100840 7.012889 5.917168 6.114273 5.082108 4.042334 5.774322 5.108487 7.796584 7.703204 7.265245 8.022816 8.131994 8.112450 5.177483 3.529861 4.114448 6.456651 7.537175 7.986899 1.811508 0.000000 6.069164 2.141909 5.247180 4.070432 6.461945 5.609738 3.802765 4.304725 4.867290 2.728593 5.126182 3.104440 4.349721 6.166239 7.909324 6.561184 3.006650 6.446636 1.107708 5.447065 6.571950 6.296381 5.582145 5.241425 7.029474 6.321239 8.355692 8.614152 8.076677 6.800858 7.239531 6.993289 4.092641 2.854984 2.671145 5.865431 6.630643 7.457806 1.816898 1.807444 0.000000 6.590222 6.558418 2.066687 8.175597 10.009559 8.517007 6.085069 7.589100 5.520223 5.500019 4.192219 4.164195 3.335225 10.520008 10.945838 4.181394 4.130675 6.996324 7.018497 1.100916 10.238430 8.372507 8.342857 10.059016 11.597373 10.486359 10.837505 11.992118 10.905364 4.137228 5.244102 3.626743 3.575723 5.193061 4.081275 7.319526 6.338384 7.936464 7.423070 7.912848 6.354123 0.000000 5.298597 6.039571 2.137777 7.013590 8.992138 7.550261 5.095786 6.525480 4.376648 4.824131 3.153010 3.764587 2.741608 9.646745 9.965495 3.100247 4.284688 5.440487 6.396400 1.107786 9.064207 7.331503 7.595676 9.182113 10.682314 9.782685 9.773075 10.981450 10.084854 2.736875 4.185153 2.992629 4.154899 5.374044 4.194408 5.730951 4.692160 6.387037 6.544445 7.417184 5.827822 1.806900 0.000000 6.058680 5.245093 2.138659 6.886970 9.038301 7.638658 5.079533 6.501556 4.838734 4.327809 3.791159 3.095093 2.731628 9.409068 10.156170 4.335014 3.010181 6.366829 5.447847 1.107597 9.188277 7.674704 7.549804 8.812540 10.451793 9.463524 10.160030 11.139815 10.211809 4.261463 5.422741 4.197724 2.906618 4.093238 2.643477 6.428461 5.829675 7.415444 5.828549 6.353006 4.688885 1.806666 1.806191 0.000000 C16H24O4 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 0 256.16879999999986 AuxInfo=1/0/N:14,15,16,17,20,18,19,6,5,11,12,8,7,13,9,10,4,3,1,2/E:(1,2)(3,4)(6,7)(10,11)(15,16)(19,20)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:44OOOO1CCC3C3C3C3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s4s6s7;s1s7;s2s7;s9;s10;s3s11s12;s5;s5;s11;s12;s1;s2;s3;s5;s6;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5026919 0.2196967 0.1717736 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= 14196 NPrTT= 71368 LenC2= 12623 LenP2D= 39575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.47D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 241 241 241 241 241 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -923.354346926134 -923.393314873659 -0.038967947525 -923.626077925145 -0.232763051486 -922.232575485254 1.393502439892 -923.589575364616 -1.356999879363 -923.749150977990 -0.159575613374 -923.753822529428 -0.004671551438 -923.754698792155 -0.000876262726 -923.754842979484 -0.000144187330 -923.754852081130 -0.000009101645 -923.754846119808 0.000005961322 -923.754848740154 -0.000002620346 -923.754846956626 0.000001783528 -923.754849312811 -0.000002356185 -923.754849382373 -0.000000069563 -923.754849384839 -0.000000002466 -923.754849384955 -0.000000000116 -923.754849384996 -0.000000000041 -923.754849384979 0.000000000018 -923.754849385 19 9.191918399865e+02 -5.464413217378e+03 1.967142668946e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206542 IEndB= 206542 NGot= 402653184 MDV= 402525035 LenX= 402525035 LenY= 402463090 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652492 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= 790000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 3.16D+02 8.50D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.14D+02 2.31D+00. 132 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 2.16D-01 3.87D-02. 132 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 5.48D-05 4.87D-04. 70 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 3.20D-09 5.21D-06. 5 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 1.73D-13 3.04D-08. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 4.92D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 606 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.893 -0.571 204.322 -10.640 1.372 132.662 362.789 -5.572 356.079 -36.785 8.847 245.810 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7293.800S 2018-02-24T02:41:42.000+01:00 -18.78096 -18.77846 -18.77324 -18.75563 -9.99134 -9.96352 -9.96200 -9.96014 -9.94881 -9.94680 -9.93471 -9.92010 -9.91916 -9.91587 -9.89350 -9.89137 -9.89126 -9.88969 -9.87394 -9.86588 -0.95766 -0.95355 -0.95132 -0.94374 -0.78267 -0.72505 -0.71314 -0.70573 -0.65080 -0.64991 -0.64244 -0.62979 -0.60842 -0.60065 -0.58757 -0.55101 -0.51974 -0.50368 -0.47383 -0.46944 -0.46766 -0.43008 -0.42458 -0.42004 -0.41488 -0.40445 -0.40060 -0.39632 -0.39531 -0.39194 -0.38402 -0.37722 -0.37186 -0.36637 -0.36256 -0.36253 -0.35117 -0.33913 -0.33616 -0.33073 -0.32728 -0.32438 -0.31939 -0.30298 -0.29815 -0.29321 -0.28237 -0.27587 -0.27222 -0.26957 -0.23059 -0.22656 -0.21433 -0.21351 -0.20613 -0.19751 -0.07061 -0.03691 -0.03245 0.02590 0.05035 0.05499 0.07307 0.08587 0.09092 0.09608 0.10302 0.10967 0.11824 0.12218 0.12806 0.13360 0.13430 0.13694 0.14261 0.15080 0.15496 0.15996 0.16096 0.16197 0.16714 0.16860 0.17129 0.17417 0.17501 0.18098 0.18413 0.19011 0.19283 0.19368 0.19827 0.20298 0.20674 0.20881 0.22162 0.22651 0.23141 0.23920 0.24222 0.24800 0.25806 0.26577 0.26849 0.28320 0.28587 0.28794 0.29510 0.30490 0.30604 0.30914 0.31482 0.31996 0.32147 0.33090 0.33633 0.34050 0.34484 0.36224 0.36380 0.36877 0.37196 0.37759 0.38200 0.38663 0.39565 0.41369 0.42149 0.42301 0.43302 0.44911 0.44975 0.45920 0.47019 0.47213 0.48005 0.49253 0.50381 0.51664 0.51773 0.54467 0.54894 0.56255 0.58331 0.60128 0.60673 0.61366 0.61990 0.63266 0.64523 0.67465 0.71017 0.74401 0.76060 0.79454 0.81241 0.82982 0.84342 0.85987 0.87111 0.87813 0.88957 0.89352 0.90713 0.91792 0.92505 0.92799 0.94022 0.96026 0.98129 0.98756 0.99479 1.00628 1.01959 1.03403 1.04268 1.05137 1.06752 1.07361 1.08363 1.09512 1.10417 1.11421 1.12224 1.12835 1.13825 1.13935 1.14579 1.15351 1.16292 1.17269 1.18000 1.18358 1.19504 1.19713 1.20392 1.22256 1.23462 1.24651 1.27439 1.28330 1.31518 1.32149 1.35386 1.43368 1.68338 1.71165 1.76674 1.80078 22.30498 22.51661 22.52098 22.53115 22.53953 22.56582 22.59064 22.61172 22.63273 22.63740 22.65097 22.65752 22.69477 22.71922 22.72528 22.84943 41.53238 41.55424 41.57764 41.58915 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O 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 H H H -0.291212 -0.280618 -0.278749 -0.222766 -0.016382 -0.511453 0.094653 0.080010 0.009252 0.021264 0.238012 0.226284 0.017535 -0.708886 -0.717450 -0.835428 -0.834704 -0.518641 -0.521803 -0.514960 0.216439 0.276756 0.247440 0.250725 0.205156 0.197077 0.212338 0.215777 0.206036 0.216985 0.258474 0.261505 0.259006 0.261796 0.217973 0.236554 0.220479 0.233852 0.260504 0.229953 0.208744 0.235592 0.217400 0.219484 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O C C C C C C C C C C C C C C C C -0.291212 -0.280618 -0.278749 -0.222766 0.200057 0.012742 0.094653 0.080010 0.009252 0.021264 0.238012 0.226284 0.017535 -0.055928 -0.083299 -0.098464 -0.095929 0.172244 0.177398 0.157515 0.00000 1.13115448e+00 -3.63113258e-01 8.52326411e-01 2.33892641e+02 -5.70931039e-01 2.04322434e+02 -1.06396380e+01 1.37173132e+00 1.32661580e+02 -7.4475 -4.2483 -0.0007 -0.0005 0.0007 7.7668 22.9994 32.4571 37.7226 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.4372 32.2299 37.6418 46.9170 61.1405 90.6533 91.5706 92.7830 101.5552 107.7432 111.3744 134.9090 139.5387 150.7533 158.4825 166.0237 172.0565 188.7070 201.2348 208.3550 226.1315 239.8821 279.2559 285.8093 303.7657 327.9006 331.6795 335.0677 339.3842 382.1659 390.6792 417.6622 449.7716 476.4956 490.2909 532.4265 548.5959 665.7162 676.8647 683.0245 717.6075 792.0406 802.7862 809.6297 837.9383 877.5135 899.1140 916.3913 947.6711 952.2010 957.7214 965.7161 980.2782 1033.0768 1046.6657 1047.3979 1060.6099 1078.5944 1093.7155 1101.0922 1112.0155 1115.4227 1117.4049 1148.2045 1151.5478 1153.8123 1155.3873 1179.8667 1217.3656 1231.9137 1276.5963 1316.8787 1330.0106 1343.5155 1350.5421 1375.9946 1385.2091 1387.3119 1391.2267 1392.7244 1393.6951 1425.3381 1439.1321 1443.8454 1444.8845 1454.7954 1457.7159 1459.1245 1463.3290 1464.9000 1466.7150 1467.9621 1469.5586 1472.4050 1476.0694 1480.7163 1482.2807 1484.6397 1490.7447 1576.0412 1579.9228 1600.4907 2955.8068 2958.7753 2962.6775 2963.3073 2965.4689 2971.7626 2972.4371 2973.4832 2988.6524 3009.2036 3041.3045 3053.8470 3056.9929 3059.9113 3060.2507 3063.7532 3064.3292 3067.9635 3087.9102 3107.1511 3107.9690 3112.6683 3116.8654 3117.9843 4.1346 2.6878 3.9289 2.7095 2.9071 2.9485 2.9603 3.0008 3.3758 1.1940 2.3140 1.0574 2.8259 1.0907 1.1607 1.1832 2.8702 2.9530 1.0443 3.3849 3.8871 1.1637 3.9340 3.8498 3.1921 4.1010 4.0912 5.6575 4.0358 2.6096 4.6631 2.0512 5.0191 3.9789 5.1866 4.9977 5.8948 4.4821 5.2469 5.1632 5.6507 4.2242 4.3886 4.0511 3.3362 2.1646 3.9666 1.1970 5.3771 3.7763 1.9375 2.3699 1.9682 1.8169 1.5304 1.5248 2.4963 4.8440 3.1141 1.7464 1.2512 1.2422 1.2571 1.7946 1.4748 1.7435 1.4031 1.7872 1.3690 4.9775 1.6403 2.4584 1.9812 7.8066 1.9714 1.2130 2.4199 1.4099 2.2088 1.3145 1.2529 1.1119 1.1924 1.3914 1.4659 1.0586 1.0595 1.0576 1.0778 1.0617 1.0559 1.0738 1.0494 1.0671 1.0658 1.0539 1.0804 1.0858 1.0496 8.4006 7.2907 8.6528 1.0315 1.0605 1.0311 1.0320 1.0357 1.0384 1.0436 1.0428 1.0828 1.0956 1.1039 1.1044 1.0992 1.0885 1.0881 1.1024 1.0992 1.0988 1.0989 1.1007 1.1006 1.1006 1.1014 1.1025 0.0012 0.0016 0.0033 0.0035 0.0064 0.0143 0.0146 0.0152 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