Gaussian 09 GINC-KIMIK2079 CBGUSER 000264845 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 258.16479999999984 0 1 AuxInfo=1/0/N:19,20,17,18,14,12,13,6,7,10,11,8,9,15,16,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)/CRV:5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.2,17.1,18.1/rA:41OOO1O1N2CCC3C3CCC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;s5s7;s6;s7;s8;s9;s12s13;s1s3s10;s2s4s11;s1;s2;s17;s18;s6;s6;s7;s7;s10;s10;s11;s11;s12;s13;s14;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22309.inp" -scrdir="/scratch/" chk=000264845.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 000264845 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 5 5 6 6 6 6 7 7 7 7 8 9 10 10 10 11 11 11 12 12 13 13 14 17 17 17 18 18 18 19 19 19 20 20 20 15 17 16 18 15 16 8 9 8 10 21 22 9 11 23 24 12 13 15 25 26 16 27 28 14 29 14 30 31 19 32 33 20 34 35 36 37 38 39 40 41 1.3757 1.4633 1.3757 1.4633 1.2081 1.2081 1.3623 1.3623 1.5058 1.5316 1.1128 1.1144 1.5058 1.5316 1.1144 1.1128 1.4087 1.4087 1.5041 1.1125 1.1141 1.5041 1.1141 1.1125 1.3965 1.0866 1.3964 1.0866 1.0906 1.5141 1.1044 1.1053 1.5141 1.1053 1.1044 1.0977 1.1008 1.0962 1.1008 1.0977 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 8 8 8 8 10 10 21 9 9 9 11 11 23 5 5 6 5 5 7 6 6 6 15 15 25 7 7 7 16 16 27 8 8 14 9 9 14 12 12 13 1 1 3 2 2 4 1 1 1 19 19 32 2 2 2 20 20 34 17 17 17 36 36 37 18 18 18 39 39 40 1 2 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 18 9 10 21 22 21 22 22 11 23 24 23 24 24 6 12 12 7 13 13 15 25 26 25 26 26 16 27 28 27 28 28 14 29 29 14 30 30 13 31 31 3 10 10 4 11 11 19 32 33 32 33 33 20 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 118.2593 118.2592 118.6191 110.4822 110.4659 110.2909 110.3915 109.8358 105.2557 110.484 110.2904 110.4649 109.8359 110.3913 105.2555 116.5077 122.1658 121.3265 116.5102 122.1662 121.3235 110.8238 111.1035 110.4307 108.7307 110.4617 105.1377 110.8237 110.4311 111.1037 110.4615 108.7309 105.137 118.6535 120.4874 120.8578 118.653 120.4856 120.8601 119.742 120.1279 120.13 122.2735 108.2707 129.4386 122.2734 108.2705 129.4389 109.8627 108.5044 100.765 112.6648 113.3134 110.9929 109.8626 100.7652 108.5044 113.3133 112.6648 110.9929 111.5819 111.1486 111.516 107.1251 107.8 107.4487 111.1486 111.5816 111.5159 107.125 107.4492 107.7999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 15 15 15 18 18 16 16 16 9 9 8 8 10 10 21 21 22 22 8 8 8 21 21 21 22 22 22 11 11 23 23 24 24 9 9 9 23 23 23 24 24 24 5 5 6 6 5 5 7 7 6 6 25 25 26 26 7 7 27 27 28 28 8 8 29 29 9 9 30 30 1 1 1 32 32 32 33 33 33 2 2 2 34 34 34 35 35 35 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 17 17 17 16 16 18 18 18 8 8 9 9 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 3 10 19 32 33 4 11 20 34 35 6 12 7 13 5 12 5 12 5 12 15 25 26 15 25 26 15 25 26 5 13 5 13 5 13 16 27 28 16 27 28 16 27 28 14 29 14 29 14 30 14 30 1 3 1 3 1 3 2 4 2 4 2 4 13 31 13 31 12 31 12 31 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 -1.5016 179.876 -77.0503 46.5197 163.1469 1.5019 -179.8755 77.0494 -163.1478 -46.5205 -179.8492 0.1596 179.8488 -0.1606 -98.2173 81.774 139.3432 -40.6656 23.4036 -156.6052 -169.7067 -48.706 67.5554 -47.2235 73.7772 -169.9615 68.4039 -170.5954 -54.334 98.2188 -81.7719 -23.403 156.6063 -139.3414 40.6679 169.7064 -67.5555 48.7055 -68.4035 54.3345 170.5955 47.2236 169.9616 -73.7774 -0.1385 -179.7301 179.8708 0.2791 0.1405 179.7323 -179.8693 -0.2776 -154.8131 26.6952 82.7939 -95.6979 -32.0931 149.4152 154.8169 -26.6912 32.0965 -149.4116 -82.7898 95.7021 0.1145 -179.7656 179.7046 -0.1755 -0.1155 179.7646 -179.7056 0.1744 -50.726 68.7821 -171.344 -171.8271 -52.319 67.5549 61.1089 -179.383 -59.5091 -68.7907 50.717 171.3346 179.3741 -61.1181 59.4995 52.3103 171.818 -67.5644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66913 LenC2= 10355 LenP2D= 32007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.24D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00098 0.00342 0.00350 0.00474 0.00579 0.00684 0.00711 0.00739 0.00851 0.01458 0.01731 0.02009 0.02021 0.02031 0.02073 0.02122 0.02166 0.02243 0.02374 0.03683 0.03806 0.04078 0.04192 0.04569 0.04720 0.05043 0.05089 0.05396 0.05448 0.05472 0.05578 0.05677 0.05688 0.05791 0.05839 0.05901 0.05945 0.08273 0.09380 0.09382 0.09451 0.11608 0.11779 0.12862 0.13064 0.13312 0.13528 0.13773 0.13846 0.15816 0.16000 0.16000 0.16000 0.16000 0.16003 0.16007 0.16021 0.16351 0.21320 0.21814 0.21927 0.22042 0.22085 0.22196 0.23340 0.23525 0.24931 0.24961 0.25001 0.25006 0.25026 0.25104 0.25985 0.27106 0.29104 0.29291 0.30315 0.30947 0.31067 0.31780 0.31958 0.31972 0.32140 0.32155 0.32185 0.32230 0.32290 0.32304 0.32361 0.32582 0.33099 0.33131 0.33203 0.33295 0.33591 0.33633 0.33705 0.33942 0.33961 0.34107 0.34211 0.34775 0.35205 0.35268 0.36558 0.38384 0.41084 0.44043 0.44985 0.45914 0.49893 0.50449 0.51873 0.53184 0.87127 1.00876 RFO step: Lambda=-1.16202508D-07. 1 2 3 0.00183662 0.00000139 0.00000000 0.00000059 0.00000006 0.00000006 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 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 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 2.64422 2.82741 2.64425 2.82738 2.36987 2.36986 2.58659 2.58650 2.87246 2.91538 2.08750 2.09280 2.87248 2.91531 2.09283 2.08752 2.67974 2.67980 2.86657 2.08708 2.09308 2.86656 2.09311 2.08707 2.66785 2.06875 2.66780 2.06876 2.06993 2.89376 2.08711 2.08210 2.89376 2.08210 2.08711 2.08587 2.08417 2.09009 2.08418 2.08587 2.09009 2.03277 2.03283 2.08601 1.96446 1.91788 1.90739 1.92869 1.88641 1.85541 1.96472 1.90737 1.91777 1.88641 1.92870 1.85525 2.03976 2.12332 2.11982 2.03998 2.12329 2.11962 1.96064 1.95470 1.89194 1.90461 1.89551 1.85237 1.96064 1.89201 1.95473 1.89546 1.90467 1.85226 2.07680 2.09484 2.11154 2.07684 2.09483 2.11151 2.08010 2.10154 2.10154 2.14942 1.92731 2.20643 2.14943 1.92728 2.20645 1.93496 1.89357 1.80717 1.94188 1.95644 1.92460 1.93480 1.80724 1.89363 1.95647 1.94189 1.92459 1.93601 1.93313 1.91577 1.90180 1.88859 1.88732 1.93307 1.93601 1.91584 1.90177 1.88733 1.88861 -0.03876 3.09547 -1.47794 0.65936 2.70405 0.03866 -3.09445 1.47845 -2.70354 -0.65880 -3.11017 0.00598 3.10982 -0.00596 -0.78526 2.38171 -2.94276 0.22421 1.31078 -1.80543 2.95387 -1.17853 0.85926 -1.17784 0.97294 3.01074 0.84575 2.99653 -1.24886 0.78333 -2.38402 -1.31287 1.80297 2.94094 -0.22640 -2.95353 -0.85895 1.17877 -0.84528 1.24930 -2.99616 1.17813 -3.01048 -0.97275 -0.00368 3.13577 3.11131 -0.03243 0.00364 -3.13581 -3.11097 0.03276 2.84274 -0.30651 0.66413 -2.48512 -1.34791 1.78603 -2.84380 0.30662 1.34680 -1.78596 -0.66511 2.48531 0.00130 3.13806 -3.13813 -0.00137 -0.00127 -3.13804 3.13815 0.00139 -0.97549 1.13869 -3.06169 -3.08445 -0.97027 1.11254 1.03451 -3.13449 -1.05169 -1.13856 0.97555 3.06180 3.13462 -1.03445 1.05180 0.97038 3.08449 -1.11244 0.00001 0.00003 0.00001 0.00003 0.00001 0.00002 0.00002 0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00003 0.00001 -0.00004 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00005 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00007 -0.00002 0.00009 -0.00009 -0.00001 0.00010 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00006 -0.00001 0.00002 -0.00002 0.00007 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00006 0.00003 -0.00009 0.00001 0.00007 0.00003 -0.00003 0.00002 -0.00010 0.00006 0.00001 -0.00004 0.00004 0.00003 -0.00006 -0.00001 0.00007 -0.00007 -0.00001 0.00008 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0.00001 -0.00007 0.00008 -0.00018 -0.00002 0.00000 -0.00002 -0.00002 -0.00003 -0.00005 -0.00005 -0.00005 -0.00007 -0.00007 0.00004 0.00002 0.00004 0.00009 0.00006 0.00009 0.00007 0.00004 0.00007 0.00003 0.00010 0.00003 0.00011 0.00003 0.00003 0.00005 0.00007 0.00007 0.00015 -0.00003 -0.00006 0.00005 0.00015 -0.00006 -0.00003 -0.00002 -0.00004 -0.00005 0.00002 -0.00005 -0.00005 -0.00005 0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00006 -0.00003 0.00002 -0.00006 0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00010 0.00011 0.00004 -0.00014 0.00007 0.00006 -0.00007 -0.00006 0.00016 -0.00019 0.00005 0.00009 -0.00004 -0.00009 0.00020 -0.00018 -0.00006 0.00023 -0.00023 -0.00005 0.00028 -0.00009 -0.00008 0.00000 -0.00004 0.00013 0.00010 -0.00008 0.00002 -0.00010 0.00013 -0.00007 0.00012 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00005 0.00003 -0.00009 0.00007 0.00002 -0.00009 -0.00005 0.00002 0.00006 -0.00002 -0.00004 0.00003 0.00001 0.00003 0.00000 -0.00006 -0.00001 0.00003 0.00005 0.00009 -0.00030 0.00007 0.00002 0.00007 0.00011 0.00005 -0.00032 0.00008 0.00007 0.00001 0.00030 0.00016 0.00037 0.00033 0.00040 -0.00007 -0.00052 -0.00058 -0.00063 -0.00058 -0.00027 -0.00047 0.00049 0.00041 -0.00161 -0.00141 -0.00147 -0.00126 -0.00173 -0.00153 0.00129 0.00111 0.00119 0.00122 0.00103 0.00112 0.00134 0.00115 0.00123 0.00200 0.00207 0.00214 0.00221 0.00182 0.00190 -0.00130 -0.00118 -0.00108 -0.00139 -0.00127 -0.00117 -0.00123 -0.00110 -0.00100 0.00033 0.00048 0.00011 0.00026 -0.00020 -0.00035 -0.00027 -0.00042 0.00043 0.00029 0.00063 0.00049 0.00045 0.00032 -0.00020 -0.00067 -0.00026 -0.00073 -0.00043 -0.00090 -0.00011 -0.00001 -0.00026 -0.00016 0.00005 -0.00005 0.00020 0.00010 0.00006 0.00024 0.00020 0.00008 0.00026 0.00022 0.00008 0.00026 0.00022 -0.00019 0.00002 -0.00014 -0.00019 0.00002 -0.00014 -0.00018 0.00003 -0.00013 0.00005 0.00008 0.00004 0.00010 0.00001 0.00002 0.00004 0.00005 0.00005 0.00020 -0.00004 -0.00004 0.00003 0.00022 -0.00005 -0.00005 -0.00003 -0.00005 -0.00004 -0.00001 -0.00006 -0.00005 -0.00006 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00006 -0.00002 0.00002 -0.00005 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 0.00006 0.00005 0.00007 -0.00023 0.00007 0.00013 -0.00004 -0.00009 0.00018 -0.00029 0.00011 0.00011 -0.00009 -0.00005 0.00023 -0.00024 -0.00007 0.00030 -0.00030 -0.00005 0.00036 -0.00013 -0.00008 -0.00022 -0.00001 0.00022 0.00025 -0.00009 -0.00019 -0.00009 0.00017 -0.00005 0.00028 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00006 -0.00008 0.00004 0.00005 -0.00008 0.00003 -0.00001 -0.00003 0.00001 -0.00003 0.00003 0.00008 -0.00005 -0.00002 -0.00004 0.00001 0.00002 0.00004 0.00008 -0.00025 0.00006 0.00002 0.00005 0.00009 0.00005 -0.00027 0.00007 0.00005 0.00001 0.00036 -0.00003 0.00028 0.00030 0.00031 0.00018 -0.00060 -0.00064 -0.00068 -0.00069 -0.00019 -0.00041 0.00041 0.00034 -0.00052 -0.00030 -0.00036 -0.00013 -0.00070 -0.00047 0.00137 0.00120 0.00133 0.00127 0.00109 0.00122 0.00141 0.00123 0.00137 0.00097 0.00104 0.00119 0.00126 0.00079 0.00086 -0.00137 -0.00134 -0.00117 -0.00147 -0.00144 -0.00127 -0.00127 -0.00124 -0.00107 0.00027 0.00032 0.00003 0.00008 -0.00012 -0.00016 -0.00019 -0.00024 -0.00064 -0.00104 -0.00044 -0.00084 -0.00085 -0.00125 0.00114 0.00033 0.00132 0.00052 0.00093 0.00012 -0.00005 -0.00010 -0.00010 -0.00015 -0.00002 0.00003 0.00002 0.00007 0.00006 0.00022 0.00018 0.00005 0.00021 0.00016 0.00003 0.00019 0.00014 -0.00015 0.00004 -0.00010 -0.00010 0.00008 -0.00005 -0.00011 0.00007 -0.00006 2.64427 2.82749 2.64429 2.82747 2.36989 2.36988 2.58663 2.58655 2.87251 2.91558 2.08746 2.09276 2.87251 2.91554 2.09278 2.08748 2.67972 2.67976 2.86653 2.08707 2.09302 2.86651 2.09304 2.08707 2.66784 2.06873 2.66779 2.06873 2.06992 2.89370 2.08709 2.08212 2.89371 2.08212 2.08709 2.08586 2.08415 2.09007 2.08416 2.08586 2.09006 2.03283 2.03288 2.08608 1.96423 1.91795 1.90753 1.92865 1.88632 1.85559 1.96443 1.90748 1.91788 1.88633 1.92866 1.85548 2.03952 2.12325 2.12012 2.03968 2.12323 2.11998 1.96051 1.95462 1.89172 1.90460 1.89573 1.85262 1.96055 1.89181 1.95464 1.89563 1.90462 1.85255 2.07682 2.09482 2.11154 2.07685 2.09481 2.11153 2.08013 2.10152 2.10152 2.14944 1.92737 2.20635 2.14947 1.92732 2.20636 1.93499 1.89355 1.80714 1.94188 1.95641 1.92463 1.93488 1.80718 1.89361 1.95643 1.94190 1.92461 1.93606 1.93321 1.91552 1.90185 1.88861 1.88737 1.93317 1.93605 1.91557 1.90184 1.88738 1.88861 -0.03840 3.09545 -1.47766 0.65967 2.70436 0.03883 -3.09505 1.47781 -2.70422 -0.65950 -3.11036 0.00557 3.11024 -0.00562 -0.78579 2.38142 -2.94312 0.22408 1.31008 -1.80590 2.95524 -1.17734 0.86058 -1.17657 0.97403 3.01196 0.84716 2.99777 -1.24749 0.78430 -2.38297 -1.31168 1.80423 2.94173 -0.22555 -2.95490 -0.86029 1.17761 -0.84675 1.24786 -2.99743 1.17686 -3.01172 -0.97382 -0.00342 3.13608 3.11133 -0.03235 0.00351 -3.13598 -3.11117 0.03253 2.84210 -0.30755 0.66369 -2.48596 -1.34876 1.78478 -2.84266 0.30695 1.34813 -1.78544 -0.66418 2.48543 0.00125 3.13796 -3.13823 -0.00152 -0.00130 -3.13800 3.13817 0.00147 -0.97543 1.13891 -3.06151 -3.08440 -0.97006 1.11270 1.03453 -3.13431 -1.05155 -1.13870 0.97559 3.06171 3.13452 -1.03437 1.05174 0.97027 3.08456 -1.11251 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000017 0.007286 0.001836 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.891298e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 4 5 5 6 6 6 6 7 7 7 7 8 9 10 10 10 11 11 11 12 12 13 13 14 17 17 17 18 18 18 19 19 19 20 20 20 15 17 16 18 15 16 8 9 8 10 21 22 9 11 23 24 12 13 15 25 26 16 27 28 14 29 14 30 31 19 32 33 20 34 35 36 37 38 39 40 41 1.3993 1.4962 1.3993 1.4962 1.2541 1.2541 1.3688 1.3687 1.52 1.5428 1.1047 1.1075 1.52 1.5427 1.1075 1.1047 1.4181 1.4181 1.5169 1.1044 1.1076 1.5169 1.1076 1.1044 1.4118 1.0947 1.4117 1.0947 1.0954 1.5313 1.1045 1.1018 1.5313 1.1018 1.1044 1.1038 1.1029 1.106 1.1029 1.1038 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 16 8 8 8 8 10 10 21 9 9 9 11 11 23 5 5 6 5 5 7 6 6 6 15 15 25 7 7 7 16 16 27 8 8 14 9 9 14 12 12 13 1 1 3 2 2 4 1 1 1 19 19 32 2 2 2 20 20 34 17 17 17 36 36 37 18 18 18 39 39 40 1 2 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 18 9 10 21 22 21 22 22 11 23 24 23 24 24 6 12 12 7 13 13 15 25 26 25 26 26 16 27 28 27 28 28 14 29 29 14 30 30 13 31 31 3 10 10 4 11 11 19 32 33 32 33 33 20 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 116.469 116.4727 119.5194 112.5555 109.8865 109.2855 110.506 108.0833 106.307 112.5701 109.2842 109.8803 108.0836 110.5065 106.2978 116.8698 121.6572 121.4565 116.8825 121.6554 121.4452 112.3365 111.9961 108.4004 109.1263 108.6049 106.1329 112.3364 108.4039 111.9978 108.6017 109.1298 106.127 118.992 120.0256 120.9823 118.9942 120.025 120.9808 119.1809 120.4093 120.4092 123.153 110.4266 126.419 123.1532 110.4248 126.42 110.8649 108.4933 103.5432 111.2613 112.0957 110.2716 110.8557 103.5471 108.497 112.0976 111.262 110.2707 110.9254 110.7602 109.7655 108.9649 108.2083 108.1353 110.757 110.925 109.7695 108.9632 108.1358 108.2092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 15 15 15 18 18 16 16 16 9 9 8 8 10 10 21 21 22 22 8 8 8 21 21 21 22 22 22 11 11 23 23 24 24 9 9 9 23 23 23 24 24 24 5 5 6 6 5 5 7 7 6 6 25 25 26 26 7 7 27 27 28 28 8 8 29 29 9 9 30 30 1 1 1 32 32 32 33 33 33 2 2 2 34 34 34 35 35 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 15 15 17 17 17 16 16 18 18 18 8 8 9 9 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 3 10 19 32 33 4 11 20 34 35 6 12 7 13 5 12 5 12 5 12 15 25 26 15 25 26 15 25 26 5 13 5 13 5 13 16 27 28 16 27 28 16 27 28 14 29 14 29 14 30 14 30 1 3 1 3 1 3 2 4 2 4 2 4 13 31 13 31 12 31 12 31 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 -2.221 177.3576 -84.6796 37.7788 154.9306 2.215 -177.2988 84.7092 -154.9012 -37.7467 -178.1995 0.3429 178.1796 -0.3415 -44.9923 136.4621 -168.6079 12.8465 75.1021 -103.4434 169.2442 -67.5251 49.2318 -67.4852 55.7455 172.5024 48.458 171.6887 -71.5544 44.8815 -136.5941 -75.2218 103.3026 168.5036 -12.972 -169.2249 -49.2142 67.5386 -48.4309 71.5799 -171.6673 67.5017 -172.4875 -55.7347 -0.211 179.6661 178.2647 -1.8581 0.2083 -179.6689 -178.2455 1.8773 162.8769 -17.5616 38.0517 -142.3867 -77.2295 102.3321 -162.9379 17.568 77.1662 -102.3279 -38.108 142.3979 0.0743 179.7975 -179.8016 -0.0785 -0.073 -179.7962 179.803 0.0798 -55.8917 65.2423 -175.4218 -176.726 -55.5921 63.7438 59.2728 -179.5933 -60.2574 -65.2345 55.8948 175.4284 179.6007 -59.2699 60.2636 55.5988 176.7282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.16479999999984 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6.191759 5.850242 4.627154 4.145804 4.357223 0.000000 8.174853 8.176513 7.617594 7.617251 3.916916 4.740242 4.740121 3.437371 3.437397 5.851491 5.852510 2.181369 2.181342 1.095357 7.197791 7.198363 9.560402 9.561945 10.318861 10.318870 4.766554 5.267912 5.266727 4.766399 5.829096 6.024846 6.025823 5.831287 2.529754 2.529701 0.000000 2.122910 9.442715 2.450216 10.158976 6.890400 4.978146 8.970855 6.412906 8.240718 4.048454 8.443187 7.442077 9.108393 8.750005 2.587276 9.361624 1.104452 10.485086 2.188904 10.068932 4.956967 4.969318 9.149316 10.000088 4.319888 4.606609 7.385612 8.581847 7.359590 10.174055 9.598555 0.000000 2.055402 8.949159 3.759348 10.061668 7.244992 5.714708 9.086230 6.956453 8.508199 4.429750 8.295460 8.027489 9.441904 9.223211 3.286546 9.128960 1.101802 9.931685 2.197312 9.560465 5.797833 5.958903 9.401779 10.059425 4.352854 4.808593 7.279662 8.259067 8.061633 10.450050 10.098376 1.810252 0.000000 8.947944 2.055440 10.056121 3.759308 7.244356 9.084512 5.715084 8.507969 6.956966 8.294106 4.429850 9.442830 8.029337 9.225062 9.125479 3.286530 9.929697 1.101802 9.556254 2.197337 10.059158 9.396730 5.958726 5.798914 8.261145 7.276885 4.807934 4.353472 10.451028 8.064293 10.100888 10.868547 10.144632 0.000000 9.443883 2.122939 10.155641 2.450082 6.890202 8.969861 4.978701 8.240738 6.413478 8.443250 4.048645 9.109110 7.443476 8.751318 9.360223 2.587228 10.486047 1.104449 10.069025 2.188913 10.000036 9.145385 4.969162 4.958402 8.584667 7.384946 4.606027 4.320617 10.174770 7.361555 9.600257 11.323877 10.871144 1.810240 0.000000 2.728533 7.604154 4.016396 8.603164 6.892515 5.962298 8.289089 7.030199 8.085115 4.621950 7.350992 8.348584 9.279944 9.394099 3.621355 7.829680 2.184178 8.334875 1.103795 7.662560 6.469351 5.934594 8.389011 9.314363 4.925024 4.436159 6.286150 7.547553 8.662886 10.218834 10.408673 3.106718 2.550509 8.650790 9.272110 0.000000 2.799688 8.230001 2.864818 8.775788 6.570284 5.301735 8.217973 6.537472 7.854858 4.298244 7.571161 7.827200 8.988196 8.972509 3.037122 8.155520 2.181411 9.037525 1.102893 8.339875 5.759222 4.987268 8.164689 9.304223 4.925870 4.266882 6.463889 7.947579 8.047667 9.984898 9.964494 2.513649 3.109895 9.534964 9.851708 1.796106 0.000000 3.447342 9.337910 4.142803 10.181784 8.067537 6.691244 9.712725 7.975743 9.351344 5.543856 8.920638 9.215208 10.462418 10.397631 4.200435 9.469505 2.171108 10.071364 1.106027 9.336098 6.992925 6.526527 9.753388 10.771608 5.911833 5.624855 7.828593 9.157495 9.353515 11.463129 11.361938 2.551823 2.540213 10.421705 10.981736 1.790142 1.788587 0.000000 8.233448 2.799405 8.771682 2.865387 6.568484 8.215327 5.300989 7.852949 6.536178 7.571435 4.297461 8.986512 7.826165 8.971196 8.154492 3.037238 9.041116 2.181377 8.342966 1.102898 9.302147 8.158380 4.986211 5.759384 7.951278 6.464162 4.265105 4.925460 9.983094 8.047024 9.963307 9.853345 9.541129 3.109888 2.513655 7.568009 8.014381 9.163694 0.000000 7.605217 2.728364 8.596642 4.016938 6.890492 8.285837 5.961659 8.083159 7.029118 7.349873 4.621295 9.278694 8.348261 9.393563 7.826442 3.621599 8.335404 2.184173 7.660777 1.103793 9.312222 8.381694 5.933785 6.469471 7.550696 6.284217 4.434511 4.924656 10.217504 8.663193 10.408518 9.271010 8.654523 2.550512 3.106718 6.738875 7.562604 8.431084 1.796090 0.000000 9.339595 3.447266 10.176253 4.143159 8.066014 9.710013 6.690982 9.349825 7.975094 8.920105 5.543453 10.461528 9.215252 10.397431 9.467099 4.200581 10.072751 2.171161 9.335827 1.106028 10.769795 9.746820 6.525772 6.993650 9.160752 7.827542 5.623393 5.911922 11.462136 9.354192 11.362096 10.981480 10.425970 2.540343 2.551857 8.432638 9.160167 10.074629 1.788597 1.790151 0.000000 0.2847152 0.1645583 0.1087276 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= 222 222 222 222 222 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66913 LenC2= 10890 LenP2D= 33345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 9.49D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 230 230 230 231 231 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -938.214751427328 -938.213865994405 0.000885432923 -938.492028698388 -0.278162703983 -938.479848538854 0.012180159534 -938.626087479758 -0.146238940905 -938.650867629493 -0.024780149735 -938.651512225174 -0.000644595681 -938.651551668007 -0.000039442833 -938.651553689803 -0.000002021795 -938.651579703666 -0.000026013864 -938.651581700526 -0.000001996860 -938.651581066905 0.000000633622 -938.651581863069 -0.000000796165 -938.651581874098 -0.000000011029 -938.651581874213 -0.000000000116 -938.651581874312 -0.000000000098 -938.651581874347 -0.000000000035 -938.651581874 17 9.350593410445e+02 -5.081123335357e+03 1.762770328982e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197228 IEndB= 197228 NGot= 402653184 MDV= 402531403 LenX= 402531403 LenY= 402472398 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. 1.40535871e-04 2.16996733e-01 -1.12530696e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013502985 0.006992277 -0.014672569 0.013529583 0.006929916 -0.014679317 0.041848729 -0.026790616 0.048448188 -0.041937966 -0.026607678 0.048470475 0.000022423 0.004017604 0.001242767 0.003158489 -0.003448741 0.013435998 -0.003160517 -0.003433122 0.013447113 0.002276525 0.003616679 0.006500981 -0.002277309 0.003603954 0.006481412 -0.009106157 -0.000124366 -0.002974793 0.009107272 -0.000166149 -0.002978378 0.005032016 0.001467113 -0.000015667 -0.005038226 0.001507081 -0.000006517 -0.000012597 -0.011696945 -0.006248674 -0.035820332 0.018473850 -0.040991155 0.035875429 0.018319133 -0.041011119 0.003676146 0.001502037 -0.009995871 -0.003673014 0.001522800 -0.009994593 0.002031993 0.003835866 0.010126842 -0.002014315 0.003841695 0.010126812 -0.001234522 0.001749089 -0.005055941 -0.002189879 -0.003796346 -0.006139362 0.002169113 -0.003806232 -0.006141328 0.001240636 0.001748034 -0.005054878 0.001644652 0.000308951 0.002981668 0.005986537 -0.003378669 0.002276982 -0.005999428 -0.003353396 0.002278696 -0.001643754 0.000315883 0.002980823 0.005355076 -0.002205213 -0.000247827 -0.005365192 -0.002186446 -0.000244578 -0.000008436 -0.003470333 -0.001048904 0.002688205 0.002018066 0.000264251 0.006794789 0.001596034 0.003031124 -0.006785562 0.001624825 0.003034967 -0.002680349 0.002026982 0.000264092 -0.003457647 0.002790631 -0.003033541 0.000940415 -0.002081653 0.000608287 0.005305254 0.003006470 -0.001522340 -0.000950696 -0.002076399 0.000609842 0.003468581 0.002777357 -0.003034153 -0.005292981 0.003029977 -0.001519813 0.048470475 0.012505670 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -938.669130896843 -938.669246641396 -0.000115744554 -938.669248122137 -0.000001480741 -938.669481410745 -0.000233288607 -938.669480566528 0.000000844216 -938.669482265762 -0.000001699234 -938.669483198350 -0.000000932587 -938.669483432146 -0.000000233797 -938.669483432937 -0.000000000791 -938.669483433034 -0.000000000096 -938.669483433090 -0.000000000056 -938.669483433141 -0.000000000051 -938.669483433 12 9.341516009794e+02 -5.108062556309e+03 1.776941606646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197228 IEndB= 197228 NGot= 402653184 MDV= 402531403 LenX= 402531403 LenY= 402472398 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13242 0.85926 0.95247 0.89872 1.15947 1.07688 1.17353 0.36904 0.27593 0.36926 1.13242 0.85926 0.95246 0.89874 1.16059 1.07539 1.17391 0.37026 0.27424 0.36971 1.13253 0.85917 0.97535 0.85771 1.10498 1.20315 1.06967 0.33813 0.42670 0.28379 1.13253 0.85917 0.97535 0.85771 1.10392 1.20450 1.06939 0.33756 0.42703 0.28404 1.15970 0.83033 0.87862 0.76894 0.92988 1.16184 0.84925 -0.12074 0.33791 0.29218 1.17423 0.81416 0.72271 0.67584 0.88698 0.87929 0.92013 0.14105 0.13817 0.18022 1.17423 0.81416 0.72270 0.67579 0.88715 0.87900 0.92028 0.14133 0.13757 0.18051 1.17445 0.81398 0.77033 0.37431 0.88434 0.91525 0.74453 -0.11224 0.00349 0.20645 1.17445 0.81398 0.77033 0.37429 0.88416 0.91547 0.74452 -0.11217 0.00339 0.20646 1.17422 0.81417 0.72515 0.65096 0.90236 0.86625 0.92432 0.15648 0.10872 0.18704 1.17422 0.81417 0.72514 0.65094 0.90256 0.86594 0.92446 0.15675 0.10821 0.18730 1.17437 0.81408 0.75227 0.53669 0.93558 0.91405 0.77227 0.15870 0.07878 0.24884 1.17437 0.81408 0.75227 0.53666 0.93565 0.91397 0.77228 0.15919 0.07819 0.24886 1.17445 0.81412 0.76030 0.50418 0.92022 0.94508 0.72930 -0.07053 0.14812 0.23339 1.17469 0.81395 0.80785 0.25188 0.83519 0.79646 0.78940 0.11411 0.08056 0.07950 1.17469 0.81394 0.80785 0.25191 0.83473 0.79715 0.78916 0.11447 0.07992 0.07980 1.17444 0.81420 0.75081 0.60434 0.80980 0.80001 0.96330 0.11704 0.06237 0.16690 1.17444 0.81420 0.75081 0.60435 0.81113 0.79887 0.96311 0.11733 0.06225 0.16671 1.17423 0.81441 0.72801 0.67388 0.91838 0.88145 0.91794 0.20431 0.14756 0.20475 1.17423 0.81441 0.72801 0.67387 0.91825 0.88179 0.91773 0.20412 0.14808 0.20442 0.51380 0.25855 0.50491 0.24247 0.50490 0.24246 0.51379 0.25854 0.50779 0.24135 0.50043 0.22387 0.50042 0.22385 0.50779 0.24137 0.51461 0.24313 0.51461 0.24315 0.51523 0.24674 0.51040 0.25731 0.51618 0.26185 0.51618 0.26185 0.51039 0.25730 0.50866 0.26444 0.50839 0.24096 0.50717 0.27668 0.50839 0.24099 0.50866 0.26444 0.50717 0.27668 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.266987 -0.266996 -0.251188 -0.251200 -0.087889 -0.532779 -0.532711 0.225101 0.225121 -0.509679 -0.509690 -0.385625 -0.385512 -0.158624 0.256420 0.256373 -0.263218 -0.263222 -0.664928 -0.664918 0.227656 0.252623 0.252633 0.227664 0.250863 0.275699 0.275735 0.250850 0.242254 0.242238 0.238028 0.232298 0.221965 0.221966 0.232309 0.226900 0.250654 0.216147 0.250619 0.226904 0.216145 0.00000 1.33288396e-03 -1.12805421e-01 -1.04486393e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0034 -0.2867 -2.6558 2.6712 -116.6473 -92.1495 -125.9325 0.0339 -0.0007 -2.3594 -5.0709 19.4269 -14.3561 0.0339 -0.0007 -2.3594 2.2042 -33.2445 38.5855 0.0846 52.6463 -67.0647 0.5166 -2.1978 1.9847 0.0595 -7406.0752 -4058.5229 -436.9583 4.4503 1.0499 1.1749 229.6552 0.8165 258.8243 -1573.1567 -1407.0125 -876.3235 -38.7257 0.7012 1.0250 0 -938.6694834 4.693E-9 2.528E-5 -3.7700729,14.4434501,-10.6733772,0.0252388,-0.0005161,-1.7541356 C01 [X(C15H21N1O4)] 0.0013329 -0.1128054 -1.0448639 @ -0.000014403 -0.000005059 0.000007017 -0.000000552 -0.000036483 -0.000008623 -0.000008620 0.000004430 0.000023843 -0.000020084 -0.000026945 0.000008641 0.000003280 0.000058072 0.000029230 0.000015320 0.000019689 0.000055882 -0.000015137 0.000011763 0.000051487 0.000061852 -0.000085620 -0.000054759 -0.000076011 -0.000104364 -0.000036271 -0.000028374 0.000054898 0.000000552 0.000009844 0.000030971 -0.000012480 -0.000041430 0.000001969 0.000002575 0.000039658 0.000009794 -0.000002787 0.000003624 -0.000000446 0.000007032 0.000015612 -0.000046571 -0.000047637 0.000063558 0.000036928 -0.000001859 0.000037521 0.000033499 0.000010540 -0.000041459 0.000036183 0.000013734 -0.000028385 -0.000006797 0.000019265 0.000028406 -0.000008808 0.000023568 -0.000009568 0.000008490 -0.000005341 -0.000001419 0.000010897 -0.000014421 0.000007421 0.000013093 -0.000013823 0.000010169 0.000008066 -0.000004603 0.000004822 -0.000000504 -0.000004864 0.000001447 -0.000020064 0.000012822 -0.000011036 -0.000011956 0.000013459 -0.000006537 -0.000005508 -0.000008816 -0.000006267 0.000007040 0.000007450 0.000006716 0.000007695 0.000005785 0.000000121 0.000005646 -0.000006888 -0.000009228 0.000002396 -0.000003788 -0.000000944 0.000008363 -0.000005546 0.000002564 0.000009340 -0.000005589 0.000008906 0.000002720 -0.000004150 0.000006001 -0.000000130 0.000000753 0.000002796 0.000004168 -0.000006154 0.000008471 -0.000016208 -0.000018823 -0.000003243 0.000005532 -0.000007094 -0.000006357 0.000001770 -0.000000667 -0.000009058 -0.000017951 -0.000018651 258.16479999999984 AuxInfo=1/0/N:19,20,17,18,14,12,13,6,7,10,11,8,9,15,16,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)/CRV:5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.2,17.1,18.1/rA:41OOO1O1N2CCC3C3CCC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;s5s7;s6;s7;s8;s9;s12s13;s1s3s10;s2s4s11;s1;s2;s17;s18;s6;s6;s7;s7;s10;s10;s11;s11;s12;s13;s14;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000264845 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H21NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.16479999999984 0 1 AuxInfo=1/0/N:19,20,17,18,14,12,13,6,7,10,11,8,9,15,16,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)/CRV:5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.2,17.1,18.1/rA:41OOO1O1N2CCC3C3CCC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;s5s7;s6;s7;s8;s9;s12s13;s1s3s10;s2s4s11;s1;s2;s17;s18;s6;s6;s7;s7;s10;s10;s11;s11;s12;s13;s14;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23412.inp" -scrdir="/scratch/" chk=000264845-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 000264845 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000215 0.000054 0.093493 0.027070 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.351736e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1458.2998757307 242 564 242 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.16479999999984 AuxInfo=1/0/N:19,20,17,18,14,12,13,6,7,10,11,8,9,15,16,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)/CRV:5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.2,17.1,18.1/rA:41OOO1O1N2CCC3C3CCC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;s5s7;s6;s7;s8;s9;s12s13;s1s3s10;s2s4s11;s1;s2;s17;s18;s6;s6;s7;s7;s10;s10;s11;s11;s12;s13;s14;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.477040 0.000000 2.334516 8.341117 0.000000 8.345261 2.334528 8.580780 0.000000 5.202128 5.201498 4.911032 4.911257 0.000000 3.748148 7.127830 2.901486 7.114324 2.462667 0.000000 7.129196 3.748262 7.114197 2.901493 2.462801 4.917277 0.000000 4.939956 6.487347 4.371634 6.277387 1.368764 1.520040 3.733659 0.000000 6.487586 4.940184 6.277179 4.371601 1.368715 3.733529 1.520049 2.364966 0.000000 2.395951 6.479517 2.476403 6.909817 2.918137 1.542753 5.120706 2.547475 4.237328 0.000000 6.480203 2.395930 6.907774 2.476403 2.917843 5.120108 1.542719 4.237405 2.547670 4.847915 0.000000 6.085018 7.432802 5.438636 7.104384 2.433476 2.563420 4.306392 1.418059 2.787459 3.758296 5.092710 0.000000 7.432200 6.086251 7.104378 5.438389 2.433440 4.306335 2.563314 2.787412 1.418091 5.092159 3.759117 2.435072 0.000000 7.254676 7.255905 6.741821 6.741600 2.821567 3.845946 3.845876 2.438161 2.438191 4.895134 4.895971 1.411765 1.411737 0.000000 1.399263 7.441764 1.254082 7.931753 4.304413 2.541641 6.450304 3.887391 5.658097 1.516924 6.078151 5.039955 6.542522 6.278217 0.000000 7.444094 1.399278 7.930216 1.254078 4.304334 6.449955 2.541605 5.658231 3.887478 6.079092 1.516916 6.542889 5.040375 6.278684 7.147112 0.000000 1.496201 8.603860 2.767528 9.491664 6.589493 4.988936 8.492235 6.300318 7.899754 3.788859 7.804332 7.430788 8.865795 8.654807 2.462281 8.643316 0.000000 8.604292 1.496183 9.487126 2.767614 6.588783 8.490607 4.989149 7.899316 6.300510 7.803752 3.788830 8.866185 7.431946 8.655893 8.640969 2.462327 9.601598 0.000000 2.493108 8.365389 3.334971 9.185081 6.976339 5.689489 8.621779 6.923368 8.253087 4.492191 7.844362 8.188485 9.371782 9.339671 3.222998 8.448209 1.531312 9.177858 0.000000 8.367165 2.492958 9.179867 3.335428 6.974780 8.619170 5.689104 8.251579 6.922612 7.843904 4.491698 9.370858 8.188381 9.339358 8.445976 3.223179 9.179357 1.531313 8.530031 0.000000 4.014896 8.119212 3.073129 8.160925 3.373271 1.104657 5.828664 2.161741 4.519441 2.189599 6.089814 2.653229 4.822731 4.056977 2.865059 7.470956 5.148192 9.510820 6.068494 9.676127 0.000000 4.042292 7.433085 2.602614 7.172941 2.863467 1.107463 5.180001 2.156145 4.118739 2.160376 5.468292 3.168415 4.766434 4.380078 2.680344 6.662631 5.082039 8.705917 5.570782 8.683485 1.770239 0.000000 7.437489 4.042056 7.175014 2.602286 2.864521 5.181128 1.107475 4.119452 2.156146 5.471116 2.160359 4.766378 3.167355 4.379256 6.665467 2.680120 8.710818 5.081728 8.689860 5.570035 6.150621 5.208525 0.000000 8.119317 4.015471 8.160501 3.073413 3.373160 5.828400 1.104669 4.519328 2.161679 6.089483 2.189584 4.822620 2.653150 4.056839 7.470553 2.865171 9.511296 5.149160 9.677808 6.068975 6.660496 6.149777 1.770152 0.000000 2.501350 6.526456 3.264562 7.236564 3.295246 2.208215 5.363743 2.892932 4.456345 1.104436 4.977934 3.880769 5.185660 4.943353 2.149116 6.273538 3.970804 7.901377 4.888453 8.084504 2.533348 3.095359 5.907809 6.226676 0.000000 2.788559 5.455954 3.067596 5.888501 2.509440 2.164637 4.377063 2.697426 3.773001 1.107610 3.935714 4.065237 4.867445 4.982376 2.144746 5.063073 4.152324 6.744148 4.524770 6.749987 3.086539 2.552058 4.675211 5.396740 1.768162 0.000000 5.457896 2.787966 5.886334 3.067539 2.509238 4.376537 2.164663 3.773206 2.697623 3.936611 1.107625 4.868074 4.065963 4.983201 5.062647 2.144708 6.745727 4.151497 6.751009 4.523286 5.397228 4.671729 2.552279 3.086562 4.175837 2.942825 0.000000 6.524011 2.501703 7.232744 3.264631 3.294468 5.362433 2.208203 4.456199 2.893302 4.975834 1.104432 5.186599 3.882517 4.945078 6.270325 2.149150 7.898688 3.971253 8.081218 4.888363 6.226792 5.904471 3.095339 2.533290 4.857676 4.171994 1.768102 0.000000 6.232667 8.452324 5.437519 8.182464 3.416060 2.781281 5.400087 2.182416 3.881732 4.073967 6.142344 1.094735 3.436366 2.186938 5.164928 7.604195 7.489484 9.896766 8.383030 10.365130 2.418568 3.369140 5.834357 5.905074 4.143466 4.626323 5.850910 6.192742 0.000000 8.451681 6.234446 8.182457 5.437093 3.416023 5.400031 2.781079 3.881689 2.182440 6.141767 4.074997 3.436363 1.094739 2.186900 7.603795 5.165451 9.896369 7.491273 10.366130 8.383492 5.905199 5.834408 3.367421 2.418525 6.191760 5.850243 4.627155 4.145804 4.357223 0.000000 8.174853 8.176513 7.617594 7.617251 3.916916 4.740242 4.740121 3.437371 3.437397 5.851491 5.852511 2.181369 2.181343 1.095358 7.197791 7.198364 9.560402 9.561946 10.318861 10.318871 4.766554 5.267912 5.266727 4.766399 5.829096 6.024847 6.025824 5.831288 2.529754 2.529701 0.000000 2.122910 9.442715 2.450215 10.158976 6.890401 4.978146 8.970855 6.412906 8.240719 4.048454 8.443187 7.442077 9.108394 8.750006 2.587276 9.361624 1.104452 10.485087 2.188905 10.068932 4.956968 4.969318 9.149315 10.000088 4.319887 4.606608 7.385611 8.581847 7.359590 10.174055 9.598555 0.000000 2.055402 8.949160 3.759348 10.061669 7.244993 5.714708 9.086231 6.956453 8.508200 4.429750 8.295461 8.027489 9.441905 9.223212 3.286546 9.128960 1.101802 9.931686 2.197312 9.560466 5.797833 5.958904 9.401779 10.059426 4.352855 4.808593 7.279662 8.259068 8.061633 10.450051 10.098377 1.810252 0.000000 8.947943 2.055441 10.056120 3.759308 7.244356 9.084512 5.715085 8.507969 6.956966 8.294106 4.429849 9.442830 8.029337 9.225062 9.125479 3.286531 9.929697 1.101802 9.556253 2.197336 10.059158 9.396731 5.958727 5.798915 8.261145 7.276885 4.807934 4.353471 10.451028 8.064294 10.100889 10.868547 10.144632 0.000000 9.443882 2.122939 10.155640 2.450082 6.890202 8.969860 4.978701 8.240737 6.413477 8.443250 4.048644 9.109110 7.443475 8.751317 9.360222 2.587227 10.486047 1.104448 10.069024 2.188912 10.000036 9.145385 4.969162 4.958402 8.584666 7.384946 4.606027 4.320616 10.174770 7.361554 9.600257 11.323876 10.871144 1.810240 0.000000 2.728533 7.604154 4.016396 8.603165 6.892516 5.962298 8.289089 7.030199 8.085116 4.621950 7.350992 8.348584 9.279945 9.394100 3.621355 7.829680 2.184179 8.334875 1.103795 7.662560 6.469351 5.934595 8.389011 9.314363 4.925025 4.436159 6.286149 7.547553 8.662887 10.218834 10.408674 3.106718 2.550509 8.650790 9.272110 0.000000 2.799688 8.230001 2.864817 8.775788 6.570284 5.301735 8.217973 6.537472 7.854858 4.298243 7.571161 7.827200 8.988196 8.972509 3.037122 8.155520 2.181411 9.037525 1.102894 8.339876 5.759222 4.987268 8.164688 9.304223 4.925870 4.266881 6.463888 7.947579 8.047667 9.984898 9.964494 2.513649 3.109895 9.534964 9.851708 1.796106 0.000000 3.447341 9.337910 4.142802 10.181784 8.067537 6.691244 9.712724 7.975743 9.351344 5.543856 8.920638 9.215208 10.462419 10.397631 4.200435 9.469505 2.171108 10.071364 1.106027 9.336098 6.992925 6.526527 9.753388 10.771608 5.911832 5.624854 7.828593 9.157495 9.353515 11.463129 11.361938 2.551822 2.540213 10.421705 10.981736 1.790142 1.788587 0.000000 8.233448 2.799405 8.771681 2.865387 6.568485 8.215327 5.300990 7.852949 6.536178 7.571435 4.297461 8.986512 7.826165 8.971196 8.154492 3.037238 9.041117 2.181376 8.342966 1.102898 9.302147 8.158380 4.986212 5.759384 7.951278 6.464162 4.265105 4.925460 9.983095 8.047024 9.963307 9.853345 9.541129 3.109888 2.513655 7.568009 8.014381 9.163694 0.000000 7.605217 2.728364 8.596643 4.016938 6.890492 8.285838 5.961660 8.083159 7.029118 7.349874 4.621295 9.278694 8.348261 9.393564 7.826443 3.621599 8.335405 2.184173 7.660777 1.103793 9.312223 8.381695 5.933786 6.469471 7.550697 6.284217 4.434511 4.924656 10.217505 8.663194 10.408519 9.271010 8.654524 2.550512 3.106717 6.738875 7.562604 8.431084 1.796089 0.000000 9.339595 3.447266 10.176252 4.143159 8.066014 9.710013 6.690982 9.349825 7.975094 8.920105 5.543452 10.461528 9.215252 10.397431 9.467099 4.200581 10.072751 2.171161 9.335827 1.106027 10.769795 9.746820 6.525772 6.993650 9.160752 7.827542 5.623393 5.911922 11.462136 9.354192 11.362096 10.981480 10.425970 2.540343 2.551858 8.432637 9.160167 10.074628 1.788597 1.790150 0.000000 C15H21NO4 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 0 258.16479999999984 AuxInfo=1/0/N:19,20,17,18,14,12,13,6,7,10,11,8,9,15,16,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)/CRV:5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.2,17.1,18.1/rA:41OOO1O1N2CCC3C3CCC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;s5s7;s6;s7;s8;s9;s12s13;s1s3s10;s2s4s11;s1;s2;s17;s18;s6;s6;s7;s7;s10;s10;s11;s11;s12;s13;s14;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2847152 0.1645583 0.1087276 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= 13203 NPrTT= 66913 LenC2= 10890 LenP2D= 33345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 9.49D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 230 230 230 230 230 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -938.230322216949 -938.144142669306 0.086179547643 -938.465281961937 -0.321139292631 -938.442266183957 0.023015777981 -938.612836285952 -0.170570101996 -938.668523651379 -0.055687365427 -938.669322815871 -0.000799164492 -938.669406450680 -0.000083634809 -938.669423902005 -0.000017451324 -938.669415514037 0.000008387968 -938.669417000823 -0.000001486786 -938.669416111140 0.000000889683 -938.669417816694 -0.000001705554 -938.669417896026 -0.000000079332 -938.669417896858 -0.000000000831 -938.669417897057 -0.000000000199 -938.669417897085 -0.000000000028 -938.669417897 17 9.341518654326e+02 -5.108062957087e+03 1.776941798027e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197632 IEndB= 197632 NGot= 402653184 MDV= 402530999 LenX= 402530999 LenY= 402471994 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652528 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= 680000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 2.77D+02 7.90D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.10D+02 2.59D+00. 123 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 2.75D-01 4.66D-02. 123 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 8.79D-05 8.96D-04. 70 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 9.98D-09 9.14D-06. 4 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 9.05D-13 6.90D-08. 3 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 6.71D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.68D-14 Solved reduced A of dimension 569 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.231 0.021 218.323 -0.018 -0.615 125.602 338.294 0.060 332.917 -0.035 5.610 244.051 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3512S Mon Mar 5 22:49:19 2018 -18.79911 -18.79910 -18.75577 -18.75577 -13.99745 -10.02356 -10.02356 -9.95305 -9.95305 -9.94942 -9.94941 -9.92752 -9.91628 -9.91628 -9.90840 -9.90839 -9.90341 -9.90340 -9.89172 -9.89172 -1.00012 -1.00011 -0.92362 -0.92362 -0.87014 -0.74513 -0.73407 -0.72038 -0.70449 -0.69121 -0.67412 -0.62409 -0.61035 -0.57838 -0.57328 -0.54271 -0.53865 -0.49031 -0.48897 -0.46277 -0.44754 -0.44692 -0.44443 -0.42921 -0.42280 -0.41746 -0.40974 -0.39981 -0.39125 -0.38929 -0.38456 -0.38144 -0.36726 -0.36558 -0.35288 -0.34912 -0.34605 -0.33976 -0.33959 -0.33474 -0.32385 -0.31921 -0.31773 -0.31104 -0.30211 -0.30127 -0.28887 -0.28851 -0.25851 -0.25150 -0.25132 -0.23205 -0.22403 -0.22146 -0.20689 -0.06568 -0.04992 -0.03954 -0.03790 0.05575 0.05831 0.07780 0.08979 0.09181 0.09246 0.10461 0.10571 0.10872 0.10934 0.11198 0.12034 0.13466 0.14149 0.15044 0.15093 0.15407 0.15848 0.15914 0.16006 0.16755 0.17026 0.17093 0.17427 0.18087 0.18906 0.19213 0.19639 0.19880 0.20243 0.20279 0.21223 0.21604 0.22083 0.23228 0.24434 0.25457 0.25657 0.25718 0.26058 0.26132 0.26567 0.27464 0.28060 0.28094 0.28336 0.28687 0.29413 0.30117 0.30860 0.31206 0.31478 0.32536 0.32778 0.34764 0.35547 0.36184 0.36536 0.37413 0.37635 0.38112 0.38545 0.39418 0.40141 0.41339 0.41951 0.42008 0.43264 0.43384 0.43946 0.44602 0.46449 0.46975 0.47792 0.48654 0.50572 0.50763 0.52290 0.52578 0.53553 0.55936 0.58945 0.59066 0.60368 0.61537 0.62408 0.65277 0.67504 0.68635 0.71684 0.73629 0.74107 0.75356 0.77061 0.79660 0.80610 0.81155 0.81445 0.82407 0.84356 0.85508 0.86944 0.87535 0.88241 0.89035 0.89504 0.92523 0.93019 0.93073 0.93347 0.97114 0.97216 0.97835 0.98702 1.01149 1.01638 1.05638 1.06971 1.07382 1.08269 1.08808 1.08878 1.10505 1.12051 1.12338 1.14319 1.15140 1.16136 1.22623 1.25012 1.25224 1.26529 1.29106 1.31559 1.33696 1.40546 1.41771 1.47069 1.47797 1.66694 1.66843 1.72431 1.73239 22.33631 22.40185 22.42617 22.48893 22.48984 22.49515 22.53182 22.61395 22.61463 22.61636 22.62030 22.65493 22.67450 22.70204 22.74461 31.56101 41.51314 41.51520 41.54604 41.54884 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.266956 -0.266960 -0.251149 -0.251158 -0.088006 -0.532642 -0.532568 0.225240 0.225251 -0.509682 -0.509682 -0.385654 -0.385540 -0.158654 0.256286 0.256228 -0.263263 -0.263274 -0.664915 -0.664902 0.227611 0.252554 0.252563 0.227618 0.250856 0.275693 0.275724 0.250840 0.242267 0.242250 0.238026 0.232320 0.221981 0.221984 0.232334 0.226894 0.250665 0.216147 0.250631 0.226898 0.216146 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 N C C C C C C C C C C C C C C C -0.266956 -0.266960 -0.251149 -0.251158 -0.088006 -0.052478 -0.052387 0.225240 0.225251 0.016867 0.016883 -0.143388 -0.143290 0.079372 0.256286 0.256228 0.191038 0.191043 0.028791 0.028773 0.00000 -1.71419758e-03 -1.68325312e-02 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