Gaussian 09 GINC-KIMIK2064 CBGUSER 000205813 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 280.19019999999983 0 1 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,19,21,20,22,17,18,5,6,15,16,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.1,20.1/rA:44OOO1O1CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s5;s6;s6;s7;s8s11;s9;s10s13;s1s3;s2s4;s15;s16;s17;s18s19;s17;s18s21;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32188.inp" -scrdir="/scratch/" chk=000205813.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 000205813 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 12 12 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R45 R46 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 16 17 17 18 18 19 19 20 21 21 22 5 15 6 16 15 16 7 8 23 9 10 24 11 25 26 12 27 28 13 29 30 14 31 32 12 33 34 35 36 14 37 38 39 40 17 18 19 21 20 22 20 41 42 22 43 44 1.4776 1.3707 1.4776 1.3707 1.2114 1.2114 1.5343 1.5348 1.1078 1.5343 1.5348 1.1079 1.5368 1.107 1.1022 1.5387 1.1029 1.1072 1.5368 1.107 1.1022 1.5387 1.1029 1.1072 1.5412 1.1022 1.1045 1.1021 1.1045 1.5412 1.1022 1.1045 1.1021 1.1045 1.4897 1.4897 1.4032 1.4018 1.4018 1.4032 1.3961 1.0943 1.094 1.3961 1.094 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 5 6 1 1 1 7 7 8 2 2 2 9 9 10 5 5 5 11 11 25 5 5 5 12 12 27 6 6 6 13 13 29 6 6 6 14 14 31 7 7 7 12 12 33 8 8 8 11 11 35 9 9 9 14 14 37 10 10 10 13 13 39 1 1 3 2 2 4 15 15 19 16 16 20 17 17 20 18 18 19 17 17 22 18 18 21 1 2 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 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 16 7 8 23 8 23 23 9 10 24 10 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 12 33 34 33 34 34 11 35 36 35 36 36 14 37 38 37 38 38 13 39 40 39 40 40 3 17 17 4 18 18 19 21 21 20 22 22 20 41 41 19 42 42 22 43 43 21 44 44 118.1639 118.1668 108.1072 104.1429 107.9493 108.5007 113.5704 113.9997 108.1009 104.1478 107.9547 108.4999 113.5695 113.9976 105.9012 109.8688 111.8097 110.9295 112.132 106.2629 106.8013 110.7815 110.244 111.5168 111.2978 106.2548 105.9 109.8682 111.8106 110.9296 112.1321 106.2638 106.8015 110.7825 110.2433 111.5176 111.2974 106.254 106.5682 111.4427 110.5161 111.4362 110.5601 106.378 106.9802 111.4106 110.3595 111.3104 110.403 106.4231 106.5685 111.4428 110.5163 111.436 110.5602 106.3777 106.9813 111.4103 110.3599 111.3095 110.4034 106.4225 121.9354 110.6117 127.4518 121.936 110.6097 127.4531 117.9832 121.3403 120.6764 121.3389 117.9841 120.6768 119.6898 119.6534 120.6567 119.6335 119.7201 120.6465 119.6339 119.72 120.6461 119.6895 119.6548 120.6557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 15 15 15 5 5 16 16 16 6 6 1 1 1 8 8 8 23 23 23 1 1 1 7 7 7 23 23 23 2 2 2 10 10 10 24 24 24 2 2 2 9 9 9 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 9 9 9 37 37 37 38 38 38 1 1 3 3 2 2 4 4 15 15 21 21 15 15 19 19 16 16 22 22 16 16 20 20 17 17 41 41 17 17 43 43 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 5 5 5 15 15 6 6 6 16 16 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 10 10 10 10 10 10 10 10 10 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 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 20 20 20 20 22 22 22 22 7 8 23 3 17 9 10 24 4 18 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 12 33 34 12 33 34 12 33 34 11 35 36 11 35 36 11 35 36 14 37 38 14 37 38 14 37 38 13 39 40 13 39 40 13 39 40 8 35 36 8 35 36 8 35 36 10 39 40 10 39 40 10 39 40 19 21 19 21 20 22 20 22 20 41 20 41 22 43 22 43 19 42 19 42 21 44 21 44 18 42 18 42 18 44 18 44 94.7879 -149.9551 -28.4529 1.1335 -179.2377 94.8649 -149.8793 -28.3743 1.1308 -179.2401 128.1377 8.2771 -109.4551 15.7733 -104.0873 138.1805 -112.1 128.0393 10.3071 -117.473 120.9008 3.5745 -2.4936 -124.1198 118.5539 125.1354 3.5092 -113.8171 128.1551 8.2954 -109.438 15.7885 -104.0712 138.1954 -112.0808 128.0596 10.3262 -117.4871 120.8851 3.5596 -2.5128 -124.1407 118.5338 125.1127 3.4849 -113.8406 -22.9316 -144.7008 97.237 96.2322 -25.537 -143.5992 -145.1331 93.0977 -24.9645 -11.7857 -133.6483 108.3543 109.3744 -12.4882 -130.4856 -132.1603 105.9771 -12.0203 -22.9367 -144.7059 97.2321 96.2255 -25.5437 -143.6056 -145.1386 93.0922 -24.9697 -11.7699 -133.6319 108.3715 109.3919 -12.4701 -130.4667 -132.1435 105.9944 -12.0022 21.6361 143.5617 -98.4761 143.4095 -94.6649 23.2973 -98.5041 23.4215 141.3837 21.6296 143.555 -98.4839 143.4031 -94.6716 23.2896 -98.511 23.4144 141.3756 -176.2391 3.9091 3.3642 -176.4877 3.9491 -176.2004 -176.4474 3.4031 -179.9355 0.0025 -0.0827 179.8554 179.9088 -0.0906 0.0609 -179.9385 179.9068 -0.0943 0.0603 -179.9407 -179.9336 0.0035 -0.0821 179.855 0.0218 -179.9771 -179.9156 0.0854 0.0213 -179.9152 -179.9794 0.0842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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= 15576 NPrTT= 79134 LenC2= 11877 LenP2D= 36823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.55D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00035 0.00376 0.00388 0.00647 0.00804 0.00895 0.01159 0.01688 0.01739 0.01747 0.01913 0.01929 0.02038 0.02071 0.02076 0.02084 0.02091 0.02097 0.02112 0.02115 0.02240 0.02676 0.03956 0.04072 0.04131 0.04207 0.04318 0.04545 0.04835 0.04882 0.05089 0.05131 0.05217 0.05250 0.05410 0.05478 0.05658 0.05787 0.05828 0.06380 0.06557 0.06751 0.06804 0.06874 0.06946 0.06958 0.07051 0.07111 0.07172 0.07274 0.07372 0.07774 0.08816 0.08891 0.09465 0.09579 0.11155 0.11171 0.13417 0.14043 0.15767 0.15995 0.16000 0.16000 0.19069 0.19217 0.20803 0.20912 0.22003 0.22986 0.23809 0.24066 0.24966 0.25034 0.25090 0.25152 0.25413 0.26100 0.26283 0.26571 0.27046 0.27260 0.27698 0.27930 0.28653 0.28834 0.29013 0.29697 0.30871 0.32601 0.32829 0.32859 0.32899 0.32977 0.33035 0.33121 0.33170 0.33201 0.33222 0.33330 0.33376 0.33383 0.33428 0.33431 0.33446 0.33451 0.33451 0.33472 0.34029 0.34293 0.34327 0.34328 0.34424 0.34674 0.36133 0.41525 0.42026 0.45048 0.45309 0.45617 0.46398 0.50945 0.51753 0.82033 0.99252 RFO step: Lambda=-8.64428286D-09. 1 2 0.00087802 0.00000059 0.00000213 0.00000209 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 2.85211 2.63266 2.85242 2.63314 2.37716 2.37723 2.93901 2.90537 2.08397 2.93943 2.90579 2.08381 2.95635 2.08468 2.08682 2.92644 2.09343 2.08422 2.95483 2.08499 2.08649 2.92716 2.09344 2.08419 2.93801 2.08587 2.09051 2.08629 2.08996 2.93743 2.08598 2.09077 2.08625 2.09036 2.82677 2.82659 2.68205 2.68262 2.68261 2.68204 2.65882 2.06863 2.06562 2.65836 2.06552 2.06857 2.03401 2.03216 1.92099 1.84242 1.86690 1.84575 1.97366 2.00957 1.91916 1.84608 1.86571 1.84824 1.97353 2.00675 1.85344 1.91726 1.92283 1.95800 1.95149 1.86158 1.81009 1.89344 1.95448 1.92131 1.99522 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0.00083 0.00087 0.00086 0.00084 0.00089 0.00095 0.00093 0.00098 0.00089 0.00085 0.00089 0.00092 0.00088 0.00093 0.00094 0.00089 0.00094 -0.00001 0.00002 -0.00009 -0.00007 0.00026 0.00016 0.00029 0.00020 0.00005 0.00005 0.00003 0.00002 -0.00006 -0.00006 -0.00004 -0.00004 -0.00013 -0.00014 -0.00004 -0.00005 0.00011 0.00007 0.00002 -0.00003 0.00001 0.00002 0.00002 0.00003 0.00001 0.00006 0.00001 0.00006 2.85214 2.63264 2.85244 2.63313 2.37719 2.37727 2.93914 2.90537 2.08397 2.93950 2.90583 2.08380 2.95628 2.08469 2.08681 2.92643 2.09343 2.08421 2.95469 2.08502 2.08648 2.92716 2.09344 2.08419 2.93794 2.08588 2.09052 2.08629 2.08996 2.93742 2.08598 2.09077 2.08625 2.09037 2.82675 2.82655 2.68206 2.68264 2.68261 2.68205 2.65881 2.06863 2.06562 2.65835 2.06552 2.06857 2.03396 2.03219 1.92099 1.84241 1.86686 1.84584 1.97363 2.00955 1.91907 1.84613 1.86573 1.84828 1.97355 2.00670 1.85343 1.91712 1.92295 1.95788 1.95158 1.86165 1.81018 1.89341 1.95447 1.92121 1.99526 1.88681 1.85349 1.91315 1.92715 1.95430 1.95356 1.86293 1.81297 1.89338 1.95320 1.91963 1.99587 1.88631 1.83782 1.95812 1.92161 1.95868 1.91599 1.87208 1.80310 1.97171 1.91122 1.96871 1.92525 1.88315 1.83670 1.95850 1.92124 1.96101 1.91439 1.87237 1.80078 1.97227 1.91249 1.96851 1.92600 1.88313 2.15337 1.95487 2.17494 2.15316 1.95639 2.17362 2.05971 2.13102 2.09246 2.13270 2.05797 2.09250 2.09846 2.06785 2.11688 2.09214 2.08096 2.11008 2.09228 2.08079 2.11012 2.09852 2.06767 2.11699 1.45572 -2.84311 -0.69475 0.01275 -3.13238 1.48528 -2.80968 -0.66323 0.01335 -3.13204 1.75010 -0.37071 -2.41659 -0.23206 -2.35286 1.88444 -2.44643 1.71595 -0.32993 -1.45762 2.78333 0.70237 0.57842 -1.46382 2.73841 2.77087 0.72863 -1.35233 1.78436 -0.32997 -2.37752 -0.20249 -2.31682 1.91882 -2.41500 1.75386 -0.29369 -1.47777 2.76360 0.68404 0.55890 -1.48291 2.72072 2.75121 0.70939 -1.37016 -0.20154 -2.33696 1.86271 1.89296 -0.24245 -2.32597 -2.29956 1.84821 -0.23531 -0.70089 -2.83354 1.35035 1.32180 -0.81085 -2.91014 -2.83400 1.31653 -0.78276 -0.22978 -2.36753 1.83178 1.85789 -0.27986 -2.36374 -2.33410 1.81134 -0.27254 -0.69854 -2.82975 1.35292 1.32487 -0.80635 -2.90685 -2.83234 1.31963 -0.78088 0.55418 2.68885 -1.48719 2.68924 -1.45928 0.64786 -1.51384 0.62083 2.72797 0.57010 2.70383 -1.47184 2.70623 -1.44322 0.66429 -1.49607 0.63767 2.74518 -3.13531 0.01016 0.00269 -3.13502 0.02937 -3.11780 -3.11607 0.01995 -3.13727 0.00384 0.00054 -3.14155 3.13552 -0.00566 -0.00212 3.13988 3.13376 -0.00704 -0.00215 3.14024 -3.13559 0.00505 0.00057 3.14120 0.00160 -3.14080 -3.13949 0.00129 0.00157 -3.13904 -3.14044 0.00213 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.005657 0.000878 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.125073e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 16 17 17 18 18 19 19 20 21 21 22 5 15 6 16 15 16 7 8 23 9 10 24 11 25 26 12 27 28 13 29 30 14 31 32 12 33 34 35 36 14 37 38 39 40 17 18 19 21 20 22 20 41 42 22 43 44 1.5093 1.3931 1.5094 1.3934 1.2579 1.258 1.5553 1.5375 1.1028 1.5555 1.5377 1.1027 1.5644 1.1032 1.1043 1.5486 1.1078 1.1029 1.5636 1.1033 1.1041 1.549 1.1078 1.1029 1.5547 1.1038 1.1062 1.104 1.106 1.5544 1.1039 1.1064 1.104 1.1062 1.4959 1.4958 1.4193 1.4196 1.4196 1.4193 1.407 1.0947 1.0931 1.4067 1.093 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 5 6 1 1 1 7 7 8 2 2 2 9 9 10 5 5 5 11 11 25 5 5 5 12 12 27 6 6 6 13 13 29 6 6 6 14 14 31 7 7 7 12 12 33 8 8 8 11 11 35 9 9 9 14 14 37 10 10 10 13 13 39 1 1 3 2 2 4 15 15 19 16 16 20 17 17 20 18 18 19 17 17 22 18 18 21 1 2 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 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 16 7 8 23 8 23 23 9 10 24 10 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 12 33 34 33 34 34 11 35 36 35 36 36 14 37 38 37 38 38 13 39 40 39 40 40 3 17 17 4 18 18 19 21 21 20 22 22 20 41 41 19 42 42 22 43 43 21 44 44 116.5403 116.4343 110.0645 105.5628 106.9653 105.7536 113.0824 115.1401 109.9596 105.7728 106.8976 105.8961 113.0751 114.9782 106.1944 109.8511 110.1702 112.1854 111.812 106.6605 103.7108 108.4862 111.9833 110.0831 114.3178 108.1056 106.1972 109.625 110.4073 111.982 111.9228 106.7377 103.8747 108.4828 111.9122 109.9894 114.3526 108.0763 105.304 112.1913 110.1015 112.2191 109.7821 107.2585 103.3146 112.9702 109.504 112.7965 110.3098 107.8951 105.2416 112.2106 110.0762 112.3532 109.6914 107.2777 103.184 113.0014 109.5746 112.7867 110.3515 107.8938 123.3816 112.004 124.6141 123.366 112.0939 124.5397 118.0117 122.0986 119.8893 122.1965 117.9111 119.8916 120.233 118.4798 121.2872 119.8707 119.2311 120.8981 119.8783 119.2211 120.9007 120.2369 118.4696 121.2935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 15 15 15 5 5 16 16 16 6 6 1 1 1 8 8 8 23 23 23 1 1 1 7 7 7 23 23 23 2 2 2 10 10 10 24 24 24 2 2 2 9 9 9 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 9 9 9 37 37 37 38 38 38 1 1 3 3 2 2 4 4 15 15 21 21 15 15 19 19 16 16 22 22 16 16 20 20 17 17 41 41 17 17 43 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 5 5 5 15 15 6 6 6 16 16 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 10 10 10 10 10 10 10 10 10 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 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 20 20 20 20 22 22 22 7 8 23 3 17 9 10 24 4 18 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 12 33 34 12 33 34 12 33 34 11 35 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37.0689 -86.7912 35.5173 156.245 32.6131 154.8697 -84.3814 155.0026 -82.7408 38.0081 -85.772 36.4846 157.2335 -179.6397 0.5811 0.1597 -179.6196 1.668 -178.6459 -178.5544 1.1316 -179.755 0.2172 0.0293 -179.9985 179.6557 -0.3207 -0.1195 179.9041 179.5588 -0.3951 -0.1212 179.9249 -179.6624 0.2856 0.0311 179.9792 0.0908 -179.9561 -179.8805 0.0726 0.0891 -179.8575 -179.9349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.19019999999983 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,19,21,20,22,17,18,5,6,15,16,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.1,20.1/rA:44OOO1O1CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s5;s6;s6;s7;s8s11;s9;s10s13;s1s3;s2s4;s15;s16;s17;s18s19;s17;s18s21;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.228332 0.000000 2.259014 6.994620 0.000000 6.994721 2.259028 7.464897 0.000000 1.477593 8.670066 2.722920 8.468550 0.000000 8.670081 1.477578 8.468426 2.722996 10.122150 0.000000 2.438594 9.291581 3.439180 9.021924 1.534347 10.723635 0.000000 2.376375 9.391970 4.086518 8.911653 1.534807 10.799327 2.490856 0.000000 9.291842 2.438486 9.021571 3.440453 10.723820 1.534350 11.132234 11.510863 0.000000 9.391787 2.376445 8.911624 4.086072 10.799142 1.534809 11.510508 11.519575 2.490848 0.000000 3.542726 10.535477 4.878094 10.036456 2.451116 11.941999 1.536778 2.475457 12.377299 12.791635 0.000000 3.412974 10.403807 5.176933 9.736912 2.467472 11.785672 2.467329 1.538681 12.378996 12.628021 1.541187 0.000000 10.535834 3.542763 10.036345 4.878983 11.942291 2.451095 12.377432 12.792057 1.536775 2.475471 13.681344 13.720347 0.000000 10.404057 3.413164 9.737092 5.177171 11.785888 2.467474 12.379055 12.628371 2.467329 1.538679 13.720310 13.692717 1.541186 0.000000 1.370735 6.392601 1.211413 6.558012 2.444206 7.865909 3.263257 3.610674 8.463463 8.461586 4.622569 4.708272 9.602216 9.390658 0.000000 6.392656 1.370746 6.557980 1.211409 7.865969 2.444239 8.463517 8.461684 3.263911 3.610432 9.602092 9.390433 4.623103 4.708527 5.762904 0.000000 2.352794 4.947593 2.425142 5.085716 3.740932 6.412667 4.469454 4.657065 7.041636 7.085974 5.760714 5.718655 8.225895 8.057258 1.489656 4.273460 0.000000 4.947633 2.352777 5.085687 2.425156 6.412708 3.740928 7.041591 7.086082 4.469786 4.656900 8.225692 8.057010 5.761095 5.718924 4.273456 1.489660 2.784237 0.000000 3.643438 4.099583 2.898748 4.838297 4.913804 5.571172 5.604621 5.938677 6.180917 6.058446 6.993905 7.050268 7.210542 6.926889 2.479876 3.794499 1.403238 2.418563 0.000000 4.772341 2.703955 4.292535 3.659405 6.144106 4.175988 6.801489 7.040694 4.833530 4.733470 8.136552 8.115351 5.891536 5.642164 3.767885 2.521181 2.420484 1.401817 1.396078 0.000000 2.703989 4.772302 3.659416 4.292591 4.176054 6.144099 4.834063 4.733252 6.802127 7.040321 5.891769 5.641930 8.137187 8.115614 2.521186 3.767893 1.401808 2.420478 2.437477 2.809918 0.000000 4.099633 3.643406 4.838302 2.898803 5.571251 4.913816 6.181437 6.058282 5.605496 5.938230 7.210778 6.926671 6.994679 7.050534 3.794510 2.479881 2.418567 1.403227 2.808035 2.437481 1.396086 0.000000 2.102271 8.882143 2.339679 8.936726 1.107849 10.353708 2.222832 2.228480 10.994029 10.887477 3.177583 3.288715 12.119243 11.845517 2.532318 8.218382 3.977775 6.737840 4.933690 6.258868 4.703287 6.078511 0.000000 8.882213 2.102334 8.936768 2.339228 10.353796 1.107857 10.993943 10.887760 2.222830 2.228463 12.119042 11.845388 3.177414 3.288559 8.218426 2.532137 6.737868 3.977722 6.078647 4.703431 6.258753 4.933497 10.660863 0.000000 2.403836 8.654834 3.541490 8.289349 2.175800 10.050156 1.106966 3.112609 10.362650 10.933749 2.191447 3.034408 11.644958 11.758421 3.140457 7.784690 4.066684 6.419548 5.209579 6.285995 4.278030 5.537913 2.992826 10.312479 0.000000 3.122779 9.659045 3.383833 9.606844 2.196760 11.103284 1.102223 3.360771 11.444320 11.815581 2.202927 3.379181 12.612697 12.589697 3.573649 8.951515 4.876927 7.509949 5.820475 7.087653 5.478704 6.809277 2.393879 11.470902 1.767385 0.000000 3.140812 10.000808 4.462109 9.629885 2.184756 11.412850 3.268960 1.102886 12.209805 12.025794 3.155412 2.197436 13.440609 13.168051 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11.166031 3.391937 3.419356 11.940138 11.456317 2.581819 8.295675 4.016776 6.812012 4.992444 6.323943 4.750015 6.132609 0.000000 9.002788 2.112333 8.984761 2.442909 10.496974 1.102706 11.172683 11.146823 2.231595 2.238848 11.877891 11.395790 3.382061 3.417716 8.292332 2.568838 6.807275 4.008474 6.136755 4.755014 6.309542 4.974379 10.739401 0.000000 2.517357 8.702161 2.987518 8.587671 2.191125 10.146207 1.103166 3.308088 10.438924 10.963339 2.228853 3.159976 11.152247 10.967832 2.881594 7.956563 3.995599 6.541083 4.937383 6.143020 4.587466 5.862764 2.826165 10.512796 0.000000 3.362799 10.142585 3.569205 10.105156 2.196062 11.622739 1.104296 3.121662 12.025179 12.347139 2.225025 3.321568 12.697892 12.388276 3.836822 9.435932 5.229235 7.970843 6.138628 7.463220 5.933625 7.293457 2.392526 11.975165 1.770587 0.000000 3.367566 10.652351 4.812590 10.132792 2.161261 12.083349 2.889075 1.107795 12.727775 12.928872 2.797583 2.191703 13.670321 13.339317 4.517484 9.704365 5.721981 8.300804 6.963977 8.155142 5.929154 7.289905 2.468365 12.155856 3.908300 3.189717 0.000000 2.537418 9.308453 4.499796 8.599775 2.202207 10.683093 3.425301 1.102922 11.388019 11.597392 3.430896 2.240828 12.434903 12.138796 3.803152 8.273131 4.657130 6.947567 5.989987 7.008827 4.565944 5.837178 2.729345 10.654313 4.120273 4.129434 1.789706 0.000000 8.701359 2.502898 8.568508 3.052248 10.143157 2.188534 10.429260 10.955349 1.103330 3.296356 11.095053 10.921653 2.225715 3.139908 7.946858 2.906986 6.534921 4.003276 5.832263 4.555876 6.164683 4.971612 10.516180 2.837496 9.571466 11.205234 12.007426 10.717942 0.000000 10.115174 3.352233 10.085443 3.564972 11.595239 2.199164 11.992247 12.306120 1.104122 3.142463 12.608053 12.302092 2.225573 3.332377 9.413120 3.825485 7.948906 5.212229 7.269045 5.910564 7.445949 6.124852 11.960437 2.391809 11.185879 12.804017 13.365669 11.958872 1.771466 0.000000 10.645954 3.367138 10.146786 4.791208 12.080802 2.161421 12.725369 12.915499 2.902256 1.107803 13.622264 13.287990 2.795764 2.190840 9.707914 4.505776 8.300942 5.715249 7.301241 5.939515 8.142690 6.946833 12.163462 2.460445 12.010232 13.398286 13.868879 12.481630 3.912611 3.229159 0.000000 9.302387 2.534098 8.612906 4.478219 10.681451 2.201509 11.382138 11.590140 3.423757 1.102907 12.389555 12.093583 3.429085 2.241577 8.276007 3.788740 6.946527 4.647732 5.849344 4.577283 6.993838 5.969654 10.663043 2.732987 10.710135 11.987118 12.489577 11.180207 4.099340 4.146415 1.789369 0.000000 3.896651 10.237912 5.252949 9.637199 3.349866 11.591558 2.229404 3.392214 11.763008 12.610122 1.103795 2.221131 12.646670 12.677350 4.836141 9.278563 5.738254 7.983160 6.899737 7.934603 5.808301 7.003745 4.297102 11.827935 2.410424 2.897034 3.868475 4.284118 10.819082 12.355128 13.602776 12.465139 0.000000 4.275890 11.328194 5.486020 10.821616 3.140717 12.743928 2.204728 2.898917 13.068834 13.674001 1.106249 2.192066 13.931019 13.811011 5.294697 10.398144 6.482985 9.015256 7.659620 8.844121 6.716903 8.039466 3.825645 12.958814 3.024888 2.367242 2.835247 3.953946 12.183513 13.707087 14.676089 13.406941 1.779520 0.000000 4.080012 10.888263 6.080988 9.950591 3.413417 12.217569 3.436828 2.225185 12.637019 13.290677 2.228483 1.104016 13.716046 13.666298 5.434963 9.763119 6.304620 8.498831 7.681971 8.671967 6.066338 7.277597 4.308082 12.227179 4.177664 4.130739 2.495482 2.729869 11.804994 13.133385 14.197150 13.043023 2.758577 2.439206 0.000000 2.825639 9.170424 4.999439 8.237726 2.801027 10.485437 2.936612 2.182878 10.862609 11.586598 2.198626 1.105957 11.945490 11.937860 4.133110 8.040106 4.759859 6.796661 6.143964 7.034692 4.403402 5.576817 3.876133 10.521782 3.275581 3.955008 3.092355 2.497517 10.020923 11.362260 12.495391 11.391633 2.445268 3.079903 1.786716 0.000000 10.329005 3.936003 9.723030 5.319878 11.686166 3.359649 11.857738 12.691235 2.228976 3.394861 12.689337 12.720013 1.103852 2.222579 9.366487 4.900431 8.067891 5.813218 7.069142 5.865797 8.031682 6.993801 11.932810 4.298007 10.918489 12.489551 13.692257 12.552918 2.410636 2.884887 3.866969 4.288445 12.399400 13.737076 13.674496 11.903599 0.000000 11.364111 4.281318 10.867190 5.496308 12.784669 3.125363 13.114013 13.697931 2.203797 2.885957 13.922510 13.796781 1.106386 2.190732 10.437947 5.308499 9.050189 6.506404 8.068603 6.739422 8.879469 7.690091 13.010657 3.793245 12.237665 13.792575 14.710088 13.434652 3.031776 2.372112 2.819244 3.942941 13.687648 14.992185 14.717333 12.942393 1.779896 0.000000 10.938937 4.100104 10.014314 6.097924 12.274610 3.415717 12.693973 13.336274 3.437888 2.225892 13.727316 13.673872 2.228075 1.103996 9.818920 5.458775 8.548528 6.339795 7.327078 6.108987 8.716068 7.718990 12.296251 4.303619 11.859089 13.232201 14.256497 13.092477 4.160925 4.148543 2.493395 2.732209 13.642857 14.743923 14.670944 12.956357 2.753970 2.441569 0.000000 9.233793 2.855494 8.304998 5.036518 10.552926 2.806996 10.924823 11.645853 2.927216 2.184284 11.963627 11.957903 2.199053 1.106173 8.105043 4.174266 6.858406 4.811946 5.632141 4.453782 7.097746 6.202447 10.600883 3.882189 10.077776 11.463908 12.566999 11.458431 3.240098 3.953407 3.092357 2.499106 11.877254 12.974713 12.970248 11.262419 2.452336 3.081900 1.786859 0.000000 4.034887 4.849043 2.538325 5.859294 5.063903 6.326745 5.577766 6.361597 6.999959 6.675715 6.885488 6.993328 7.418358 6.741266 2.667998 4.733675 2.166650 3.448092 1.094671 2.185783 3.438698 3.922003 4.899614 6.874103 4.951949 5.967324 7.110881 6.366035 6.494691 7.963569 7.744893 6.189179 7.138106 7.758310 8.074358 6.653663 7.420179 8.494867 7.493242 5.808995 0.000000 5.827332 2.416037 4.962628 4.023575 7.139439 3.833888 7.687326 8.223849 4.589629 4.162008 8.780906 8.688623 5.011300 4.314997 4.678570 2.767979 3.447002 2.173824 2.180354 1.093078 3.928144 3.442466 7.153079 4.484181 6.971992 8.251773 9.112592 8.025541 4.274130 5.579499 5.239489 3.790361 8.868184 9.769765 9.716121 8.090077 5.194211 6.054619 5.158667 3.506022 2.536793 0.000000 2.410093 5.827890 4.021690 4.958071 3.826406 7.137383 4.607167 4.137357 7.706702 8.220716 4.994071 4.282234 8.837874 8.732457 2.765850 4.676968 2.173679 3.446807 3.442338 3.928090 1.093026 2.180115 4.468983 7.134183 4.332331 5.604385 5.215834 3.760751 7.006259 8.236510 9.094581 8.004913 5.162365 6.040103 5.117734 3.466917 8.974147 9.808235 9.760471 8.155531 4.330498 5.021104 0.000000 4.843728 4.033156 5.859526 2.533282 6.320194 5.058799 7.011783 6.652839 5.605138 6.350002 7.388124 6.699756 6.938530 7.028440 4.732492 2.665612 3.447986 2.166508 3.921970 3.438605 2.185600 1.094641 6.864091 4.872127 6.542437 7.990426 7.724303 6.165870 5.012486 5.959088 7.083130 6.335258 7.367377 8.466887 7.440652 5.758359 7.238566 7.787906 8.105575 6.710126 5.016462 4.330508 2.536648 0.000000 0.8676204 0.0850211 0.0816975 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= 244 245 245 245 245 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 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 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 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= 15576 NPrTT= 79134 LenC2= 11943 LenP2D= 36960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.07D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 245 246 247 247 247 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -998.260538652566 -998.238747775035 0.021790877530 -998.574524130070 -0.335776355035 -998.551851524419 0.022672605652 -998.703707554495 -0.151856030076 -998.736499693642 -0.032792139147 -998.737137413629 -0.000637719987 -998.737198844954 -0.000061431325 -998.737201406556 -0.000002561602 -998.737206347315 -0.000004940759 -998.737204668624 0.000001678691 -998.737207342412 -0.000002673788 -998.737207605671 -0.000000263259 -998.737207609444 -0.000000003773 -998.737207609689 -0.000000000245 -998.737207609691 -0.000000000002 -998.737207609757 -0.000000000066 -998.737207610 17 9.948907257905e+02 -5.710560671414e+03 2.026883299241e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230894 IEndB= 230894 NGot= 402653184 MDV= 402508891 LenX= 402508891 LenY= 402438754 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. 1.20486216e-04 2.27469471e-03 -4.85447536e-02 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002751635 0.015246632 0.003402681 0.002712189 -0.015501592 0.001858437 0.005598738 -0.069949211 -0.007385196 -0.005541275 0.070320485 -0.000239887 -0.005871026 0.000304559 0.005533440 0.005826016 -0.000853053 0.005370745 0.002052687 -0.005484850 -0.009395815 0.005053092 0.000478718 0.009987975 -0.002151952 0.006200429 -0.008639934 -0.004914995 -0.001353703 0.009766272 0.009153168 0.000004488 -0.006903858 0.006271176 0.010701141 0.001341256 -0.009115140 0.000821743 -0.006923703 -0.006320473 -0.010954524 0.000484517 -0.013387628 0.050257293 0.004638710 0.013405952 -0.050468109 -0.000479057 0.008918889 -0.008829205 -0.000479747 -0.008933601 0.008823614 0.000456386 -0.002700304 -0.009784193 -0.000877703 -0.006263223 -0.011610895 -0.000450536 0.006260817 0.011600670 0.000755456 0.002710480 0.009822138 0.000155410 0.000526672 0.002746480 -0.002091290 -0.000503150 -0.002518010 -0.002336894 -0.000377782 0.000729914 0.003550762 -0.000058948 -0.001198317 -0.000353325 0.001199172 -0.001450134 0.000335216 0.000221413 -0.003421331 -0.001461172 0.000415236 -0.001043546 0.003445481 0.000114992 0.001249291 -0.000233229 -0.001219332 0.001419900 0.000458081 -0.000216626 0.003588577 -0.001149673 0.001026337 0.000427893 -0.001639261 0.000617712 -0.001247467 0.001126974 0.001771276 0.001223161 0.000113479 -0.000877314 0.000382402 -0.000608187 -0.001039850 -0.000269707 -0.001673167 -0.000671800 0.001136024 0.001156743 -0.001788253 -0.001219273 0.000009972 0.000855985 -0.000330914 -0.000657654 0.001704156 -0.000033787 -0.000059240 0.000550684 0.001418581 0.000149187 -0.000556295 -0.001422196 0.000001175 -0.001706236 0.000039885 -0.000059829 0.070320485 0.011710961 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -998.759198728696 -998.759197926920 0.000000801776 -998.759420625309 -0.000222698389 -998.759423505295 -0.000002879986 -998.759421701762 0.000001803533 -998.759426389170 -0.000004687408 -998.759426518217 -0.000000129048 -998.759426519728 -0.000000001511 -998.759426519766 -0.000000000038 -998.759426519878 -0.000000000112 -998.759426520 10 9.938268516969e+02 -5.701698380729e+03 2.023095623395e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230894 IEndB= 230894 NGot= 402653184 MDV= 402508891 LenX= 402508891 LenY= 402438754 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802976 -18.802973 -18.758485 -18.758466 -10.029050 -10.029033 -9.959275 -9.958933 -9.936085 -9.936054 -9.922330 -9.922205 -9.921255 -9.921142 -9.899373 -9.899298 -9.897435 -9.897407 -9.894990 -9.894756 -9.894047 -9.893823 -1.004406 -1.004343 -0.927403 -0.927241 -0.798344 -0.764207 -0.761938 -0.717933 -0.691622 -0.660569 -0.649165 -0.646312 -0.645051 -0.607180 -0.565110 -0.557553 -0.528881 -0.516273 -0.515884 -0.494025 -0.490528 -0.482882 -0.470847 -0.441049 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2.856862 2.638114 2.597425 2.728385 2.831460 2.727513 2.700178 2.614932 2.757691 2.831439 2.804948 2.750076 2.771735 2.968235 2.821379 2.903222 3.111937 2.874247 3.022785 3.006973 2.967181 5.117988 5.086726 5.282252 5.323357 57.411074 57.418654 57.418518 57.411902 57.402988 57.407344 57.409177 57.409325 57.410898 57.411072 57.400049 57.379022 57.374644 57.382016 57.371843 57.371738 57.399074 57.381593 105.848471 105.847790 105.839839 105.839412 9.938268516969D+02 PT13040.700S 2017-11-15T15:25:56.000+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 C C H H H H H H H H H H H H H H H H H H H H H H -0.297978 -0.297990 -0.226016 -0.226013 0.012642 0.012759 -0.462543 -0.484186 -0.462649 -0.484042 -0.451821 -0.445939 -0.451873 -0.446080 0.182212 0.182133 0.226947 0.227011 -0.357131 -0.342743 -0.342747 -0.357147 0.269975 0.270008 0.228694 0.242795 0.220675 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0.86066 1.30492 1.05163 1.01876 0.44218 0.22606 0.38367 1.13253 0.85916 0.97443 0.86056 1.30489 1.05149 1.01898 0.44300 0.22530 0.38430 1.17454 0.81398 0.75199 0.57275 0.67091 0.92650 0.91796 -0.01482 0.09503 0.10404 1.17454 0.81398 0.75183 0.57353 0.67223 0.92074 0.92310 -0.01685 0.08514 0.11239 1.17431 0.81423 0.72746 0.61981 0.91254 0.89753 0.84897 0.20432 0.15908 0.08860 1.17430 0.81419 0.72652 0.63997 0.90376 0.86123 0.89947 0.16875 0.10636 0.15769 1.17431 0.81423 0.72752 0.61993 0.91051 0.90084 0.84796 0.19982 0.16446 0.08664 1.17430 0.81419 0.72648 0.64062 0.90312 0.86458 0.89682 0.16770 0.11630 0.14917 1.17432 0.81428 0.72512 0.61893 0.90247 0.84669 0.89890 0.18880 0.09522 0.16389 1.17432 0.81427 0.72695 0.61525 0.92505 0.88963 0.83589 0.24615 0.13895 0.07174 1.17432 0.81428 0.72517 0.61915 0.90024 0.84502 0.90279 0.18393 0.09114 0.17357 1.17432 0.81427 0.72693 0.61518 0.92412 0.88905 0.83720 0.24569 0.13603 0.07423 1.17459 0.81383 0.80285 0.23514 0.88018 0.84096 0.73354 0.06618 0.09515 0.17236 1.17459 0.81383 0.80289 0.23554 0.87980 0.84169 0.73303 0.06581 0.09431 0.17351 1.17437 0.81387 0.75583 0.47626 0.89482 0.92589 0.78115 -0.06695 -0.21319 0.22982 1.17437 0.81387 0.75590 0.47571 0.89480 0.92594 0.78114 -0.06710 -0.21339 0.23010 1.17439 0.81398 0.75340 0.56577 0.91483 0.95820 0.73474 0.02125 0.18304 0.22289 1.17439 0.81396 0.75275 0.57495 0.95002 0.92155 0.73664 0.11479 0.07639 0.22604 1.17439 0.81396 0.75277 0.57513 0.95022 0.92161 0.73651 0.11416 0.07661 0.22573 1.17439 0.81398 0.75343 0.56567 0.91493 0.95834 0.73460 0.02086 0.18276 0.22300 0.51525 0.22192 0.51508 0.22170 0.51236 0.24730 0.51353 0.25814 0.51136 0.28687 0.51181 0.24654 0.51223 0.24905 0.51358 0.25762 0.51137 0.28660 0.51173 0.24638 0.51526 0.26641 0.51558 0.26787 0.51536 0.25745 0.51345 0.26717 0.51519 0.26645 0.51550 0.26855 0.51535 0.25728 0.51338 0.26812 0.50981 0.21726 0.51150 0.21622 0.51149 0.21608 0.50979 0.21709 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 C C H H H H H H H H H H H H H H H H H H H H H H -0.298697 -0.299066 -0.253995 -0.254630 -0.012864 -0.010629 -0.446835 -0.452234 -0.446219 -0.453261 -0.428619 -0.438204 -0.429623 -0.437020 0.185208 0.184985 0.228130 0.228658 -0.342501 -0.341497 -0.341098 -0.341964 0.262835 0.263222 0.240345 0.228334 0.201771 0.241651 0.238723 0.228800 0.202023 0.241889 0.218324 0.216543 0.227188 0.219381 0.218357 0.215951 0.227372 0.218497 0.272936 0.272289 0.272432 0.273114 0.00000 -2.41761560e-03 1.11541958e-02 -1.93837840e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0061 0.0284 -0.4927 0.4935 -94.5314 -139.9147 -129.6699 9.6903 0.6258 -0.4122 26.8406 -18.5427 -8.2979 9.6903 0.6258 -0.4122 -0.2460 1.4853 -35.1421 -1.0725 0.5724 -5.4819 0.1887 0.1350 -13.9515 5.0861 -13609.7994 -1297.1007 -631.5201 101.5023 -0.4430 344.2099 -18.5713 2.7155 -15.2839 -2851.9940 -2655.0595 -308.3921 -10.2786 9.0659 63.0129 0 -998.7594265 9.752E-9 1.134E-5 19.9553353,-13.7860778,-6.1692575,7.2044953,0.4652978,-0.3064769 C01 [X(C18H22O4)] -0.0024176 0.0111542 -0.1938378 @ -0.000008394 -0.000003505 0.000012349 0.000008066 0.000013370 -0.000010760 0.000010847 -0.000021629 0.000021388 0.000000449 0.000034209 -0.000017163 0.000013826 -0.000003572 0.000015553 0.000000037 0.000013075 0.000009090 -0.000000030 -0.000011217 -0.000021842 -0.000020471 0.000004356 -0.000003943 -0.000020323 -0.000028738 -0.000003593 -0.000006990 0.000006497 0.000013882 0.000000493 -0.000011594 -0.000003160 0.000008273 -0.000008762 -0.000014399 0.000011419 0.000029152 -0.000001023 0.000002258 -0.000008856 0.000019095 -0.000010437 0.000038667 -0.000011560 0.000009152 -0.000032563 -0.000005410 0.000008510 -0.000008448 0.000006442 -0.000008754 0.000013295 0.000001815 -0.000010253 0.000005592 0.000008562 0.000004533 0.000002267 0.000000743 -0.000004934 0.000008808 -0.000006099 0.000008372 0.000003312 -0.000005434 -0.000003377 0.000000861 0.000007608 -0.000000211 0.000009248 -0.000009192 -0.000000558 -0.000011376 0.000009433 0.000000142 -0.000012629 0.000011977 0.000002345 0.000001355 -0.000007213 0.000003035 0.000009036 -0.000009823 0.000006934 -0.000008815 -0.000004750 0.000004064 0.000002283 -0.000012727 0.000000864 0.000016164 -0.000000599 0.000001542 0.000016903 0.000007162 -0.000002545 -0.000018901 -0.000007690 -0.000001392 -0.000016943 0.000000888 0.000001350 -0.000006369 -0.000015365 0.000000321 -0.000010420 -0.000014384 -0.000003466 -0.000013852 0.000004713 -0.000000052 -0.000007501 0.000004719 -0.000001995 0.000004279 0.000013895 -0.000000850 0.000001927 0.000013256 -0.000000006 0.000001717 0.000016057 -0.000002992 0.000004167 0.000013315 0.000000837 0.000000579 -0.000008773 0.000000362 0.000004575 -0.000017042 280.19019999999983 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,19,21,20,22,17,18,5,6,15,16,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.1,20.1/rA:44OOO1O1CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s5;s6;s6;s7;s8s11;s9;s10s13;s1s3;s2s4;s15;s16;s17;s18s19;s17;s18s21;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000205813 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H22O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.19019999999983 0 1 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,19,21,20,22,17,18,5,6,15,16,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.1,20.1/rA:44OOO1O1CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s5;s6;s6;s7;s8s11;s9;s10s13;s1s3;s2s4;s15;s16;s17;s18s19;s17;s18s21;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1130.inp" -scrdir="/scratch/" chk=000205813-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 000205813 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 12 12 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000295 0.000060 0.088600 0.026089 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.282504e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1686.0164863349 264 616 264 81 81 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 0 280.19019999999983 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,19,21,20,22,17,18,5,6,15,16,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.1,20.1/rA:44OOO1O1CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s5;s6;s6;s7;s8s11;s9;s10s13;s1s3;s2s4;s15;s16;s17;s18s19;s17;s18s21;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.372651 0.000000 2.334896 7.068558 0.000000 7.060592 2.334983 7.507237 0.000000 1.509271 8.828222 2.775938 8.569162 0.000000 8.826410 1.509436 8.577452 2.773648 10.297666 0.000000 2.511441 9.416895 3.314108 9.202938 1.555257 10.876032 0.000000 2.426269 9.666256 4.231655 9.077450 1.537453 11.081398 2.465964 0.000000 9.420806 2.510153 9.206555 3.340728 10.880336 1.555482 11.265029 11.689749 0.000000 9.671176 2.429955 9.097990 4.222397 11.090055 1.537680 11.695661 11.980522 2.468644 0.000000 3.364172 10.266357 4.763290 9.728463 2.494681 11.668639 1.564431 2.433991 11.981324 12.627844 0.000000 3.035290 9.961488 5.010501 9.172177 2.427054 11.326208 2.479631 1.548605 11.751726 12.353762 1.554727 0.000000 10.314632 3.383829 9.779457 4.797904 11.720204 2.494262 12.032715 12.666262 1.563629 2.431854 12.868127 12.776309 0.000000 10.006199 3.056631 9.225611 5.032792 11.375401 2.430254 11.798719 12.392660 2.477719 1.548986 12.777068 12.684976 1.554423 0.000000 1.393142 6.495846 1.257940 6.596161 2.469366 7.992807 3.220885 3.707926 8.618148 8.691382 4.410458 4.363481 9.366976 8.939784 0.000000 6.491683 1.393395 6.599124 1.257976 7.989339 2.468310 8.614062 8.678989 3.234550 3.705198 9.317738 8.891353 4.444176 4.390357 5.819173 0.000000 2.395839 5.044913 2.440863 5.119878 3.794469 6.529727 4.502042 4.791166 7.176123 7.302448 5.494220 5.274535 7.998326 7.620410 1.495863 4.323644 0.000000 5.041815 2.397228 5.122304 2.439980 6.527481 3.794748 7.171558 7.293219 4.510377 4.793628 7.951861 7.575812 5.534165 5.309843 4.323817 1.495765 2.828636 0.000000 3.698828 4.184863 2.885228 4.884717 4.964308 5.693196 5.563087 6.100233 6.378600 6.255949 6.701458 6.630196 7.001099 6.464837 2.499230 3.832737 1.419281 2.446287 0.000000 4.846308 2.777930 4.291567 3.714734 6.220372 4.286234 6.816716 7.230146 5.019815 4.902984 7.834125 7.661466 5.694769 5.189294 3.800376 2.552500 2.450496 1.419575 1.406988 0.000000 2.773628 4.847486 3.714538 4.287799 4.281741 6.219521 5.025934 4.887703 6.831247 7.230432 5.663551 5.151769 7.886424 7.704315 2.551389 3.799166 1.419583 2.450326 2.457156 2.835180 0.000000 4.180349 3.698981 4.885456 2.881713 5.688418 4.962153 6.383568 6.239345 5.581554 6.096303 6.964769 6.422768 6.751686 6.668561 3.831906 2.497823 2.446174 1.419275 2.827650 2.457173 1.406741 0.000000 2.113142 9.014494 2.466986 8.980814 1.102791 10.507053 2.231550 2.240649 11.186971 11.166030 3.391937 3.419356 11.940138 11.456317 2.581818 8.295675 4.016776 6.812011 4.992444 6.323943 4.750015 6.132609 0.000000 9.002788 2.112333 8.984760 2.442909 10.496974 1.102706 11.172682 11.146823 2.231595 2.238848 11.877890 11.395790 3.382060 3.417716 8.292331 2.568838 6.807275 4.008473 6.136755 4.755014 6.309542 4.974378 10.739400 0.000000 2.517357 8.702161 2.987518 8.587671 2.191125 10.146207 1.103166 3.308088 10.438924 10.963339 2.228852 3.159976 11.152247 10.967832 2.881595 7.956563 3.995599 6.541083 4.937382 6.143020 4.587466 5.862765 2.826165 10.512795 0.000000 3.362799 10.142585 3.569204 10.105156 2.196063 11.622739 1.104297 3.121663 12.025180 12.347139 2.225025 3.321568 12.697892 12.388276 3.836823 9.435932 5.229235 7.970843 6.138628 7.463220 5.933625 7.293458 2.392527 11.975165 1.770587 0.000000 3.367565 10.652350 4.812589 10.132792 2.161260 12.083348 2.889075 1.107794 12.727775 12.928871 2.797583 2.191702 13.670321 13.339316 4.517484 9.704364 5.721980 8.300803 6.963976 8.155142 5.929154 7.289905 2.468365 12.155855 3.908299 3.189717 0.000000 2.537419 9.308453 4.499796 8.599776 2.202207 10.683093 3.425301 1.102922 11.388020 11.597392 3.430896 2.240828 12.434904 12.138797 3.803152 8.273132 4.657130 6.947568 5.989987 7.008828 4.565944 5.837179 2.729345 10.654313 4.120273 4.129435 1.789706 0.000000 8.701359 2.502898 8.568508 3.052247 10.143157 2.188534 10.429260 10.955349 1.103331 3.296357 11.095053 10.921653 2.225716 3.139908 7.946858 2.906986 6.534921 4.003276 5.832263 4.555876 6.164682 4.971611 10.516180 2.837496 9.571466 11.205234 12.007425 10.717942 0.000000 10.115174 3.352234 10.085443 3.564971 11.595239 2.199164 11.992247 12.306120 1.104122 3.142463 12.608053 12.302092 2.225573 3.332377 9.413120 3.825484 7.948906 5.212229 7.269045 5.910563 7.445949 6.124852 11.960437 2.391808 11.185879 12.804017 13.365669 11.958873 1.771466 0.000000 10.645954 3.367138 10.146787 4.791208 12.080803 2.161421 12.725369 12.915500 2.902256 1.107803 13.622263 13.287990 2.795763 2.190840 9.707914 4.505775 8.300942 5.715249 7.301241 5.939514 8.142691 6.946833 12.163462 2.460446 12.010232 13.398286 13.868879 12.481631 3.912611 3.229159 0.000000 9.302387 2.534098 8.612906 4.478219 10.681452 2.201509 11.382138 11.590141 3.423757 1.102906 12.389555 12.093583 3.429084 2.241577 8.276007 3.788739 6.946527 4.647732 5.849345 4.577283 6.993839 5.969654 10.663043 2.732987 10.710135 11.987118 12.489577 11.180208 4.099340 4.146415 1.789369 0.000000 3.896651 10.237912 5.252948 9.637199 3.349866 11.591558 2.229404 3.392215 11.763008 12.610121 1.103795 2.221131 12.646670 12.677350 4.836141 9.278563 5.738254 7.983159 6.899737 7.934603 5.808300 7.003745 4.297103 11.827934 2.410424 2.897034 3.868475 4.284119 10.819081 12.355128 13.602776 12.465139 0.000000 4.275890 11.328194 5.486019 10.821616 3.140717 12.743928 2.204728 2.898917 13.068835 13.674001 1.106249 2.192066 13.931020 13.811010 5.294697 10.398145 6.482985 9.015256 7.659620 8.844121 6.716903 8.039466 3.825646 12.958813 3.024888 2.367242 2.835246 3.953946 12.183513 13.707088 14.676089 13.406941 1.779520 0.000000 4.080012 10.888263 6.080988 9.950592 3.413417 12.217569 3.436828 2.225185 12.637020 13.290677 2.228482 1.104016 13.716047 13.666298 5.434963 9.763120 6.304620 8.498831 7.681971 8.671968 6.066338 7.277598 4.308082 12.227179 4.177664 4.130738 2.495482 2.729869 11.804994 13.133386 14.197150 13.043023 2.758576 2.439206 0.000000 2.825639 9.170424 4.999438 8.237726 2.801027 10.485437 2.936612 2.182878 10.862610 11.586598 2.198626 1.105956 11.945490 11.937860 4.133111 8.040107 4.759859 6.796661 6.143963 7.034693 4.403402 5.576817 3.876133 10.521782 3.275581 3.955007 3.092354 2.497517 10.020923 11.362260 12.495392 11.391633 2.445268 3.079903 1.786716 0.000000 10.329005 3.936004 9.723030 5.319878 11.686166 3.359649 11.857738 12.691236 2.228976 3.394862 12.689336 12.720013 1.103853 2.222578 9.366487 4.900431 8.067890 5.813218 7.069142 5.865797 8.031682 6.993801 11.932810 4.298007 10.918489 12.489551 13.692256 12.552919 2.410636 2.884888 3.866968 4.288444 12.399400 13.737076 13.674497 11.903599 0.000000 11.364112 4.281318 10.867191 5.496308 12.784670 3.125363 13.114014 13.697932 2.203797 2.885958 13.922510 13.796781 1.106385 2.190731 10.437947 5.308499 9.050189 6.506405 8.068603 6.739422 8.879469 7.690091 13.010657 3.793245 12.237665 13.792576 14.710088 13.434653 3.031777 2.372113 2.819243 3.942941 13.687648 14.992186 14.717334 12.942394 1.779897 0.000000 10.938936 4.100104 10.014314 6.097923 12.274610 3.415717 12.693973 13.336274 3.437887 2.225892 13.727315 13.673872 2.228074 1.103996 9.818920 5.458774 8.548527 6.339795 7.327078 6.108986 8.716068 7.718990 12.296251 4.303619 11.859089 13.232201 14.256496 13.092478 4.160925 4.148542 2.493394 2.732209 13.642856 14.743923 14.670944 12.956357 2.753969 2.441568 0.000000 9.233793 2.855494 8.304999 5.036518 10.552926 2.806996 10.924823 11.645854 2.927216 2.184284 11.963627 11.957903 2.199053 1.106173 8.105043 4.174265 6.858406 4.811946 5.632142 4.453782 7.097746 6.202446 10.600883 3.882188 10.077776 11.463908 12.566998 11.458431 3.240098 3.953407 3.092356 2.499106 11.877254 12.974713 12.970248 11.262419 2.452335 3.081900 1.786859 0.000000 4.034887 4.849043 2.538326 5.859295 5.063904 6.326745 5.577766 6.361597 6.999960 6.675715 6.885487 6.993328 7.418358 6.741266 2.667998 4.733675 2.166651 3.448092 1.094672 2.185783 3.438699 3.922003 4.899614 6.874103 4.951949 5.967324 7.110880 6.366035 6.494692 7.963569 7.744893 6.189179 7.138106 7.758310 8.074359 6.653663 7.420179 8.494867 7.493242 5.808995 0.000000 5.827332 2.416037 4.962629 4.023575 7.139439 3.833888 7.687326 8.223849 4.589630 4.162008 8.780906 8.688623 5.011300 4.314996 4.678570 2.767979 3.447002 2.173825 2.180354 1.093078 3.928144 3.442466 7.153079 4.484181 6.971992 8.251774 9.112592 8.025542 4.274130 5.579499 5.239489 3.790360 8.868185 9.769765 9.716121 8.090077 5.194211 6.054619 5.158666 3.506022 2.536793 0.000000 2.410093 5.827891 4.021690 4.958071 3.826406 7.137383 4.607166 4.137357 7.706703 8.220716 4.994070 4.282234 8.837874 8.732457 2.765849 4.676969 2.173679 3.446807 3.442338 3.928091 1.093026 2.180116 4.468982 7.134183 4.332330 5.604385 5.215833 3.760751 7.006259 8.236510 9.094581 8.004913 5.162365 6.040103 5.117734 3.466917 8.974147 9.808236 9.760471 8.155531 4.330498 5.021104 0.000000 4.843729 4.033156 5.859527 2.533282 6.320195 5.058799 7.011784 6.652840 5.605138 6.350001 7.388124 6.699757 6.938530 7.028439 4.732493 2.665612 3.447986 2.166508 3.921970 3.438606 2.185601 1.094641 6.864091 4.872126 6.542437 7.990426 7.724303 6.165871 5.012486 5.959087 7.083130 6.335258 7.367377 8.466887 7.440653 5.758360 7.238566 7.787907 8.105574 6.710126 5.016462 4.330509 2.536648 0.000000 C18H22O4 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 0 280.19019999999983 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,19,21,20,22,17,18,5,6,15,16,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.1,20.1/rA:44OOO1O1CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s5;s6;s6;s7;s8s11;s9;s10s13;s1s3;s2s4;s15;s16;s17;s18s19;s17;s18s21;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8676204 0.0850211 0.0816975 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= 15576 NPrTT= 79134 LenC2= 11943 LenP2D= 36960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.07D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 245 246 247 247 247 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -998.289464528451 -998.189683128497 0.099781399954 -998.543749590927 -0.354066462430 -998.588174427676 -0.044424836749 -998.749215628092 -0.161041200417 -998.758621459861 -0.009405831769 -998.759350296153 -0.000728836291 -998.759396304389 -0.000046008236 -998.759400640778 -0.000004336389 -998.759384905838 0.000015734940 -998.759390048377 -0.000005142539 -998.759386018329 0.000004030048 -998.759391541286 -0.000005522957 -998.759391738955 -0.000000197669 -998.759391741022 -0.000000002067 -998.759391741260 -0.000000000237 -998.759391741286 -0.000000000026 -998.759391741304 -0.000000000018 -998.759391741 18 9.938269837037e+02 -5.701698557043e+03 2.023095695263e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231334 IEndB= 231334 NGot= 402653184 MDV= 402508451 LenX= 402508451 LenY= 402438314 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= 402652476 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 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= 1.48D-14 1.00D-09 XBig12= 4.61D+02 1.60D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 2.41D+02 3.75D+00. 132 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 9.10D-01 1.23D-01. 132 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 4.34D-04 2.10D-03. 77 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 5.69D-08 2.34D-05. 5 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 6.11D-12 2.25D-07. 2 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 1.88D-15 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 612 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.255 3.856 194.563 -0.301 0.306 135.085 448.153 21.340 421.651 -0.790 1.255 207.492 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4658.600S 2017-11-15T15:45:29.000+01:00 -18.80298 -18.80297 -18.75849 -18.75846 -10.02905 -10.02903 -9.95926 -9.95894 -9.93608 -9.93605 -9.92233 -9.92221 -9.92125 -9.92114 -9.89937 -9.89930 -9.89744 -9.89740 -9.89499 -9.89475 -9.89405 -9.89382 -1.00440 -1.00434 -0.92740 -0.92724 -0.79834 -0.76421 -0.76194 -0.71793 -0.69162 -0.66057 -0.64916 -0.64631 -0.64505 -0.60718 -0.56511 -0.55755 -0.52888 -0.51627 -0.51588 -0.49402 -0.49053 -0.48288 -0.47085 -0.44105 -0.44035 -0.42101 -0.41595 -0.41112 -0.40709 -0.40604 -0.39825 -0.39662 -0.38763 -0.38468 -0.37405 -0.36822 -0.35395 -0.34069 -0.33977 -0.33241 -0.32135 -0.31456 -0.31334 -0.31186 -0.30943 -0.30167 -0.30130 -0.29975 -0.29956 -0.28754 -0.28712 -0.28296 -0.28248 -0.25356 -0.25155 -0.24191 -0.24097 -0.22921 -0.22753 -0.10650 -0.05083 -0.04333 0.02586 0.04632 0.05128 0.07916 0.07952 0.09504 0.10094 0.10112 0.10440 0.10869 0.10905 0.11715 0.11763 0.12357 0.12535 0.12881 0.12945 0.14524 0.14543 0.14834 0.15460 0.15642 0.16326 0.16480 0.17990 0.18313 0.18840 0.18936 0.19276 0.19630 0.20034 0.20519 0.21290 0.21571 0.21786 0.22541 0.23126 0.23467 0.23750 0.25101 0.25363 0.25434 0.26804 0.26911 0.27572 0.27789 0.28049 0.28546 0.29017 0.29158 0.29445 0.30271 0.30449 0.31481 0.31696 0.32109 0.32295 0.32385 0.32717 0.34269 0.35791 0.36601 0.36686 0.37169 0.37558 0.37655 0.38210 0.38369 0.38970 0.39129 0.40129 0.41056 0.41442 0.42154 0.42532 0.42965 0.43025 0.43852 0.43934 0.44646 0.45155 0.45446 0.46821 0.47022 0.47721 0.48384 0.48996 0.49139 0.49992 0.53381 0.53574 0.54391 0.55663 0.56663 0.56840 0.61158 0.61715 0.62601 0.64418 0.65714 0.66248 0.69394 0.71204 0.73997 0.74897 0.76514 0.77229 0.81453 0.82274 0.85443 0.86953 0.88149 0.89988 0.90597 0.91337 0.91936 0.93326 0.94369 0.94929 0.95492 0.96498 0.98369 0.98475 1.00925 1.01093 1.02028 1.02557 1.04873 1.04966 1.05229 1.05810 1.08379 1.08414 1.09413 1.11500 1.11765 1.13309 1.14513 1.16014 1.16766 1.17564 1.19702 1.21826 1.22043 1.24313 1.27533 1.30971 1.33787 1.34449 1.36401 1.38831 1.43365 1.43699 1.47554 1.69087 1.70135 1.79691 1.81236 22.27338 22.45449 22.45570 22.45847 22.52312 22.56353 22.58223 22.58253 22.61025 22.61094 22.63451 22.65325 22.65685 22.66101 22.67028 22.67112 22.72957 22.77484 41.52777 41.53241 41.56198 41.56802 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 C C H H H H H H H H H H H H H H H H H H H H H H -0.298791 -0.299048 -0.253996 -0.254658 -0.012558 -0.010820 -0.446756 -0.452219 -0.446275 -0.453226 -0.428536 -0.438417 -0.429629 -0.436905 0.185169 0.185044 0.228263 0.228751 -0.342516 -0.341590 -0.341213 -0.341980 0.262774 0.263255 0.240283 0.228296 0.201754 0.241634 0.238761 0.228820 0.202023 0.241878 0.218308 0.216516 0.227224 0.219419 0.218350 0.215951 0.227348 0.218481 0.272938 0.272317 0.272458 0.273118 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O C C C C C C C C C C C C C C C C C C -0.298791 -0.299048 -0.253996 -0.254658 0.250216 0.252435 0.021823 -0.008831 0.021306 -0.009325 0.006288 0.008226 0.004673 0.008924 0.185169 0.185044 0.228263 0.228751 -0.069578 -0.069273 -0.068755 -0.068862 0.00000 -2.63787230e-03 -9.62799916e-04 1.94153450e-01 3.11254788e+02 3.85631398e+00 1.94562860e+02 -3.01141835e-01 3.06250437e-01 1.35085459e+02 -7.3657 -0.0004 0.0004 0.0004 1.4284 17.2920 21.8869 28.7776 30.9670 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 21.8169 28.6899 30.8926 45.0185 50.5382 59.4315 68.9527 73.3473 88.7929 95.0861 113.6429 163.6026 192.0537 201.4424 231.8175 257.3165 282.4121 296.0118 356.5550 395.1624 399.4645 407.7178 453.6254 472.4308 489.5764 496.7311 569.0371 571.8211 628.6012 660.7232 662.3842 683.0477 696.3432 702.8945 770.1668 774.1112 777.7614 790.4014 800.7393 801.5998 822.4682 849.6632 850.7111 875.2768 888.9747 891.4883 893.0162 906.1005 906.9252 939.0600 939.8406 941.8000 942.4655 1005.7438 1008.2009 1010.8737 1014.0531 1015.3629 1060.5865 1061.9636 1062.4776 1062.7318 1088.9954 1091.2131 1113.9485 1159.9335 1160.3486 1162.9573 1163.4164 1178.2655 1193.9678 1196.8643 1216.8142 1219.0610 1235.3872 1254.0107 1256.4601 1258.7430 1287.4850 1288.1217 1298.3226 1304.8815 1305.9357 1316.3532 1316.5981 1318.6839 1319.6971 1337.9574 1339.3829 1384.8970 1406.8497 1451.1450 1451.3059 1459.3998 1459.7208 1468.8098 1469.3280 1482.7677 1483.5693 1491.6803 1566.4996 1604.7127 1614.3320 1620.6101 2998.0738 2998.7586 2999.2199 2999.2510 3005.4379 3006.5154 3022.8088 3023.0186 3056.3699 3056.4990 3067.1920 3067.7579 3071.9548 3072.4875 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