Gaussian 09 GINC-KIMIK2063 CBGUSER 000254455 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 296.2341999999998 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,15,17,16,18,9,11,10,12,13,14,5,6,3,4,7,8,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:42O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s3s5;s2s4s6;s3;s4s9;s3;s4s11;;;s5;s6;s5;s6;s13s15;s14s16;s13s17;s14s18;s13;s14;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25887.inp" -scrdir="/scratch/" chk=000254455.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 000254455 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 16 16 12 12 12 12 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 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 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 21 22 23 23 23 24 24 24 7 8 7 9 11 8 10 12 7 15 17 8 16 18 10 25 26 12 27 28 19 21 23 20 22 24 19 29 20 30 21 31 22 32 33 34 35 36 37 38 39 40 41 42 1.2114 1.2114 1.5014 1.4019 1.403 1.5013 1.4019 1.403 1.4984 1.4003 1.4002 1.4984 1.4002 1.4003 1.3966 1.0921 1.0921 1.396 1.0948 1.0948 1.4051 1.405 1.4932 1.4051 1.4051 1.4931 1.3956 1.0903 1.3956 1.0903 1.3956 1.0903 1.3955 1.0903 1.0884 1.0884 1.0884 1.0884 1.0987 1.1006 1.0987 1.0984 1.0984 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 8 8 10 7 7 15 8 8 16 1 1 3 2 2 4 3 3 10 4 4 9 3 3 12 4 4 11 19 19 21 20 20 22 5 5 19 6 6 20 5 5 21 6 6 22 13 13 15 14 14 16 13 13 17 14 14 18 13 13 13 37 37 38 14 14 14 40 40 41 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 9 11 11 10 12 12 15 17 17 16 18 18 3 5 5 4 6 6 10 25 25 9 26 26 12 27 27 11 28 28 21 23 23 22 24 24 19 29 29 20 30 30 21 31 31 22 32 32 15 33 33 16 34 34 17 35 35 18 36 36 37 38 39 38 39 39 40 41 42 41 42 42 121.8315 118.2558 119.9127 121.8308 118.2565 119.9127 119.8855 119.8854 120.2116 119.8854 119.8848 120.2126 121.3915 121.794 116.8145 121.3972 121.7897 116.8131 120.0498 120.2227 119.7275 120.0488 120.224 119.7272 120.038 119.3498 120.6122 120.038 119.3502 120.6118 119.492 120.2492 120.2557 119.4951 120.2481 120.2513 119.8826 120.104 120.0126 119.8825 120.1036 120.0131 119.8829 120.1039 120.0124 119.8826 120.1031 120.0135 120.2647 120.006 119.7282 120.2626 120.0046 119.7315 120.2644 120.0069 119.7276 120.2624 120.0046 119.7315 112.4015 110.7645 112.3921 107.0911 106.7801 107.0914 112.4959 112.4909 110.5614 106.9534 107.0065 107.0071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 11 7 7 11 11 7 7 9 9 10 10 12 12 8 8 12 12 8 8 10 10 15 15 17 17 7 7 17 17 7 7 15 15 16 16 18 18 8 8 18 18 8 8 16 16 3 3 25 25 3 3 27 27 21 21 23 23 19 19 23 23 19 19 19 21 21 21 22 22 24 24 20 20 24 24 20 20 20 22 22 22 5 5 29 29 6 6 30 30 5 5 31 31 6 6 32 32 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 7 7 7 7 15 15 15 15 17 17 17 17 8 8 8 8 16 16 16 16 18 18 18 18 10 10 10 10 12 12 12 12 19 19 19 19 21 21 21 21 23 23 23 23 23 23 20 20 20 20 22 22 22 22 24 24 24 24 24 24 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 1 5 1 5 10 25 10 25 12 27 12 27 2 6 2 6 9 26 9 26 11 28 11 28 1 3 1 3 19 29 19 29 21 31 21 31 2 4 2 4 20 30 20 30 22 32 22 32 4 26 4 26 4 28 4 28 15 33 15 33 17 35 17 35 37 38 39 37 38 39 16 34 16 34 18 36 18 36 40 41 42 40 41 42 13 33 13 33 14 34 14 34 13 35 13 35 14 36 14 36 -179.9935 0.0022 0.0068 -179.9975 -180.0 -0.0003 -0.0003 179.9994 179.9997 0.0001 0.0 -179.9996 -179.9882 0.0071 0.0123 -179.9924 -180.0 -0.0003 -0.0005 179.9993 179.9997 -0.0002 0.0002 -179.9997 -89.2434 90.7609 89.2413 -90.7544 178.9261 -0.7479 0.4465 -179.2275 -178.9262 0.7477 -0.4465 179.2274 -89.2496 90.7552 89.2472 -90.7481 179.0196 -0.6643 0.5278 -179.156 -179.0196 0.6642 -0.5278 179.156 0.0005 -179.9992 -179.9992 0.0011 0.0 180.0 179.9996 -0.0004 0.154 179.7894 179.5166 -0.8479 -0.1541 -179.7891 -179.5167 0.8483 150.7149 -89.5328 30.2135 -29.9274 89.8249 -150.4288 -0.0636 179.5031 -179.2137 0.353 0.0635 -179.5031 179.2136 -0.353 -150.9425 -30.0752 89.4899 29.9138 150.7811 -89.6538 -0.3001 -179.9365 179.3742 -0.2622 -0.231 -179.7988 179.4531 -0.1147 0.3002 179.9363 -179.374 0.262 0.2311 179.7989 -179.453 0.1148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 252 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 13134 LenP2D= 40876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 5.76D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00741 0.00748 0.00751 0.00768 0.00788 0.00856 0.00857 0.01535 0.01538 0.01615 0.01625 0.01693 0.01707 0.01979 0.02040 0.02056 0.02060 0.02075 0.02075 0.02081 0.02085 0.02087 0.02097 0.02098 0.02098 0.02106 0.02106 0.02108 0.02110 0.02114 0.02120 0.02121 0.02123 0.02323 0.04023 0.07118 0.07166 0.07270 0.07288 0.14296 0.15421 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16007 0.16069 0.16173 0.18245 0.22000 0.22001 0.22026 0.22624 0.22962 0.22970 0.23751 0.23996 0.24456 0.24899 0.24983 0.24993 0.24997 0.25000 0.25000 0.25043 0.25427 0.25479 0.30835 0.32246 0.32550 0.32634 0.33110 0.33533 0.33594 0.33671 0.33822 0.33841 0.33863 0.34087 0.34268 0.34337 0.34572 0.34694 0.34774 0.34774 0.34774 0.34789 0.34996 0.34996 0.34996 0.35059 0.41569 0.41578 0.41584 0.41628 0.41629 0.41678 0.44429 0.45068 0.45082 0.45213 0.45220 0.45226 0.45407 0.45795 0.45799 0.46365 0.46516 0.48568 0.71613 0.99304 RFO step: Lambda=-1.34302680D-08. 1 2 0.00083908 0.00000039 0.00000026 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 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 2.39339 2.39339 2.84236 2.68337 2.69266 2.84231 2.68338 2.69266 2.86263 2.67657 2.67654 2.86259 2.67654 2.67653 2.66396 2.06895 2.06896 2.64956 2.06922 2.06922 2.68132 2.68128 2.86992 2.68128 2.68126 2.86989 2.66817 2.07108 2.66821 2.07109 2.66821 2.07107 2.66823 2.07109 2.07259 2.07259 2.07258 2.07258 2.08639 2.09287 2.08642 2.08653 2.08655 2.09259 2.12313 2.07541 2.08465 2.12309 2.07541 2.08468 2.10238 2.10237 2.07775 2.10247 2.10248 2.07781 2.10981 2.10446 2.06891 2.10998 2.10412 2.06908 2.09875 2.08712 2.09731 2.09868 2.08721 2.09729 2.09981 2.06172 2.12166 2.09979 2.06176 2.12163 2.05899 2.11201 2.11209 2.05911 2.11191 2.11195 2.09943 2.09196 2.09172 2.09942 2.09205 2.09171 2.09943 2.09196 2.09172 2.09942 2.09206 2.09170 2.11538 2.08448 2.08332 2.11530 2.08448 2.08339 2.11538 2.08448 2.08331 2.11530 2.08449 2.08339 1.94619 1.93796 1.94617 1.87220 1.88571 1.87214 1.94742 1.94742 1.93524 1.88678 1.87176 1.87172 -3.14143 0.00015 0.00015 -3.14146 -3.14158 0.00003 0.00002 -3.14155 3.14159 0.00000 -0.00002 3.14158 3.14150 -0.00011 -0.00009 3.14149 3.14158 -0.00002 -0.00002 3.14157 -3.14158 0.00001 0.00002 -3.14158 -1.55244 1.58917 1.54924 -1.59234 3.10269 -0.02595 0.00046 -3.12819 -3.10274 0.02593 -0.00050 3.12817 -1.55404 1.58757 1.55566 -1.58592 3.10887 -0.02861 -0.00127 -3.13875 -3.10885 0.02862 0.00129 3.13876 0.00000 -3.14159 3.14157 -0.00001 0.00000 -3.14159 3.14158 0.00000 -0.00636 3.12937 3.12020 -0.02726 0.00631 -3.12938 -3.12024 0.02725 2.63575 -1.56061 0.52614 -0.52134 1.56549 -2.63095 0.00554 -3.13935 -3.11434 0.02397 -0.00552 3.13936 3.11436 -0.02395 -2.63959 -0.52688 1.55834 0.52438 2.63709 -1.56088 0.00306 -3.13266 3.13172 -0.00401 -0.00222 -3.14052 3.13527 -0.00304 -0.00298 3.13272 -3.13165 0.00405 0.00218 3.14049 -3.13530 0.00302 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00007 -0.00005 0.00002 0.00000 -0.00008 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00004 -0.00008 -0.00004 0.00009 0.00005 0.00009 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00003 -0.00003 -0.00002 0.00003 0.00003 0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00012 0.00008 -0.00002 -0.00006 0.00005 0.00004 -0.00003 -0.00004 -0.00013 -0.00009 0.00001 0.00006 -0.00004 -0.00004 0.00003 0.00004 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00004 -0.00003 0.00005 0.00001 0.00000 0.00006 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00005 -0.00001 -0.00001 0.00001 0.00001 -0.00002 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 0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 -0.00003 0.00005 -0.00002 -0.00003 0.00005 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00008 0.00005 0.00002 -0.00006 0.00004 0.00000 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00003 0.00006 0.00003 -0.00004 -0.00005 -0.00004 0.00002 0.00002 0.00007 -0.00004 -0.00004 -0.00004 0.00026 0.00011 0.00023 0.00008 -0.00002 0.00000 0.00001 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00013 -0.00001 -0.00011 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00140 -0.00125 -0.00157 -0.00142 -0.00014 -0.00021 0.00002 -0.00004 0.00010 0.00019 -0.00007 0.00002 0.00084 0.00072 0.00076 0.00065 -0.00007 -0.00013 0.00000 -0.00005 0.00009 0.00014 0.00002 0.00006 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 0.00002 0.00005 0.00003 -0.00009 -0.00004 -0.00010 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00005 0.00004 0.00003 0.00003 -0.00003 -0.00003 -0.00001 -0.00002 0.00004 0.00002 0.00003 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00005 0.00007 -0.00004 -0.00003 0.00002 0.00002 0.00010 0.00005 0.00002 -0.00004 -0.00001 0.00000 -0.00005 -0.00004 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00002 0.00005 0.00001 0.00000 0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00004 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00003 -0.00002 -0.00002 -0.00002 0.00028 0.00005 0.00026 0.00002 -0.00002 0.00000 0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00008 -0.00004 -0.00006 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00133 -0.00109 -0.00136 -0.00112 -0.00016 -0.00008 -0.00013 -0.00006 0.00012 0.00007 0.00010 0.00004 0.00068 0.00065 0.00065 0.00062 -0.00007 -0.00005 -0.00005 -0.00003 0.00009 0.00006 0.00007 0.00004 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00011 0.00009 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00004 0.00003 0.00002 -0.00005 -0.00003 -0.00002 0.00000 2.39338 2.39338 2.84236 2.68339 2.69264 2.84232 2.68341 2.69265 2.86268 2.67658 2.67654 2.86264 2.67655 2.67654 2.66396 2.06895 2.06896 2.64959 2.06921 2.06922 2.68132 2.68129 2.86992 2.68129 2.68127 2.86989 2.66818 2.07108 2.66822 2.07110 2.66821 2.07108 2.66824 2.07110 2.07259 2.07259 2.07258 2.07259 2.08641 2.09288 2.08643 2.08655 2.08656 2.09260 2.12310 2.07543 2.08465 2.12307 2.07543 2.08468 2.10239 2.10237 2.07775 2.10246 2.10248 2.07781 2.10983 2.10446 2.06890 2.11000 2.10411 2.06908 2.09875 2.08711 2.09733 2.09868 2.08719 2.09731 2.09981 2.06175 2.12162 2.09980 2.06180 2.12159 2.05898 2.11201 2.11209 2.05911 2.11192 2.11196 2.09943 2.09196 2.09172 2.09942 2.09205 2.09172 2.09943 2.09195 2.09173 2.09942 2.09206 2.09170 2.11538 2.08446 2.08333 2.11531 2.08447 2.08340 2.11538 2.08447 2.08332 2.11530 2.08447 2.08340 1.94620 1.93801 1.94619 1.87218 1.88568 1.87212 1.94743 1.94743 1.93527 1.88676 1.87173 1.87170 -3.14115 0.00019 0.00041 -3.14144 3.14158 0.00003 0.00003 -3.14153 -3.14158 0.00002 -0.00003 3.14157 3.14142 -0.00015 -0.00015 3.14147 3.14159 -0.00002 -0.00003 3.14155 -3.14159 0.00000 0.00003 -3.14157 -1.55377 1.58807 1.54788 -1.59346 3.10253 -0.02604 0.00032 -3.12825 -3.10261 0.02600 -0.00040 3.12821 -1.55336 1.58821 1.55631 -1.58530 3.10880 -0.02866 -0.00132 -3.13878 -3.10876 0.02868 0.00136 3.13880 0.00000 -3.14157 3.14155 -0.00002 0.00000 -3.14159 3.14158 0.00000 -0.00640 3.12934 3.12017 -0.02728 0.00632 -3.12937 -3.12025 0.02725 2.63574 -1.56061 0.52614 -0.52134 1.56549 -2.63094 0.00555 -3.13933 -3.11433 0.02397 -0.00551 3.13935 3.11437 -0.02396 -2.63957 -0.52686 1.55835 0.52439 2.63710 -1.56086 0.00317 -3.13257 3.13175 -0.00400 -0.00221 -3.14051 3.13525 -0.00305 -0.00301 3.13268 -3.13163 0.00406 0.00213 3.14046 -3.13531 0.00301 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.003988 0.000839 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.233682e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 21 22 23 23 23 24 24 24 7 8 7 9 11 8 10 12 7 15 17 8 16 18 10 25 26 12 27 28 19 21 23 20 22 24 19 29 20 30 21 31 22 32 33 34 35 36 37 38 39 40 41 42 1.2665 1.2665 1.5041 1.42 1.4249 1.5041 1.42 1.4249 1.5148 1.4164 1.4164 1.5148 1.4164 1.4164 1.4097 1.0948 1.0948 1.4021 1.095 1.095 1.4189 1.4189 1.5187 1.4189 1.4189 1.5187 1.4119 1.096 1.412 1.096 1.412 1.096 1.412 1.096 1.0968 1.0968 1.0968 1.0968 1.1041 1.1075 1.1041 1.1041 1.1042 1.1074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 9 8 8 10 7 7 15 8 8 16 1 1 3 2 2 4 3 3 10 4 4 9 3 3 12 4 4 11 19 19 21 20 20 22 5 5 19 6 6 20 5 5 21 6 6 22 13 13 15 14 14 16 13 13 17 14 14 18 13 13 13 37 37 38 14 14 14 40 40 41 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 9 11 11 10 12 12 15 17 17 16 18 18 3 5 5 4 6 6 10 25 25 9 26 26 12 27 27 11 28 28 21 23 23 22 24 24 19 29 29 20 30 30 21 31 31 22 32 32 15 33 33 16 34 34 17 35 35 18 36 36 37 38 39 38 39 39 40 41 42 41 42 42 121.6461 118.9121 119.4417 121.644 118.9124 119.4436 120.4578 120.4571 119.0464 120.4627 120.463 119.0495 120.8833 120.5767 118.5399 120.8931 120.5571 118.5498 120.2495 119.5833 120.1673 120.2457 119.5882 120.1661 120.3101 118.1279 121.5619 120.3094 118.1304 121.5602 117.9714 121.0092 121.0136 117.9785 121.0036 121.0059 120.2885 119.8606 119.8468 120.2878 119.8659 119.846 120.2884 119.8606 119.8469 120.2877 119.8664 119.8455 121.2021 119.4318 119.3653 121.1979 119.4322 119.3697 121.2022 119.4319 119.365 121.1978 119.4323 119.3697 111.5083 111.0372 111.5076 107.2691 108.043 107.2657 111.579 111.5788 110.8811 108.1043 107.2437 107.2419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 11 11 7 7 11 11 7 7 9 9 10 10 12 12 8 8 12 12 8 8 10 10 15 15 17 17 7 7 17 17 7 7 15 15 16 16 18 18 8 8 18 18 8 8 16 16 3 3 25 25 3 3 27 27 21 21 23 23 19 19 23 23 19 19 19 21 21 21 22 22 24 24 20 20 24 24 20 20 20 22 22 22 5 5 29 29 6 6 30 30 5 5 31 31 6 6 32 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 7 7 7 7 15 15 15 15 17 17 17 17 8 8 8 8 16 16 16 16 18 18 18 18 10 10 10 10 12 12 12 12 19 19 19 19 21 21 21 21 23 23 23 23 23 23 20 20 20 20 22 22 22 22 24 24 24 24 24 24 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 1 5 1 5 10 25 10 25 12 27 12 27 2 6 2 6 9 26 9 26 11 28 11 28 1 3 1 3 19 29 19 29 21 31 21 31 2 4 2 4 20 30 20 30 22 32 22 32 4 26 4 26 4 28 4 28 15 33 15 33 17 35 17 35 37 38 39 37 38 39 16 34 16 34 18 36 18 36 40 41 42 40 41 42 13 33 13 33 14 34 14 34 13 35 13 35 14 36 14 -179.9907 0.0084 0.0086 -179.9924 180.0005 0.0015 0.0012 -179.9978 -180.0003 0.0001 -0.001 179.9994 179.9946 -0.0061 -0.005 179.9943 179.9995 -0.0011 -0.001 179.9985 -179.9992 0.0004 0.0012 -179.9992 -88.9483 91.0526 88.7649 -91.2342 177.7713 -1.4871 0.0261 -179.2323 -177.7737 1.486 -0.0285 179.2311 -89.0397 90.961 89.1327 -90.8666 178.125 -1.6394 -0.073 -179.8374 -178.1239 1.64 0.0741 179.838 -0.0002 -179.9997 179.9988 -0.0007 -0.0003 -179.9998 179.9994 -0.0002 -0.3642 179.2995 178.7743 -1.5621 0.3618 -179.3003 -178.7766 1.5613 151.0173 -89.4163 30.1453 -29.8706 89.6959 -150.7425 0.3172 -179.8712 -178.4385 1.3731 -0.316 179.8719 178.4396 -1.3724 -151.2374 -30.1879 89.2861 30.0447 151.0942 -89.4318 0.1756 -179.4883 179.4341 -0.2298 -0.1269 -179.9387 179.6375 -0.1743 -0.1708 179.4915 -179.4305 0.2318 0.1247 179.9368 -179.6392 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.2341999999998 AuxInfo=1/0/N:23,24,19,21,20,22,15,17,16,18,9,11,10,12,13,14,5,6,3,4,7,8,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:42O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s3s5;s2s4s6;s3;s4s9;s3;s4s11;;;s5;s6;s5;s6;s13s15;s14s16;s13s17;s14s18;s13;s14;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.999012 0.000000 2.369868 5.021759 0.000000 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AuxInfo=1/0/N:23,24,19,21,20,22,15,17,16,18,9,11,10,12,13,14,5,6,3,4,7,8,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:42O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s3s5;s2s4s6;s3;s4s9;s3;s4s11;;;s5;s6;s5;s6;s13s15;s14s16;s13s17;s14s18;s13;s14;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.094582 0.000000 2.412897 5.096448 0.000000 5.096307 2.412991 2.840304 0.000000 2.418835 7.620025 2.595049 5.257169 0.000000 7.620031 2.418583 5.257312 2.595143 7.359795 0.000000 1.266526 6.564414 1.504111 4.344122 1.514840 6.732985 0.000000 6.564242 1.266527 4.344097 1.504085 6.732806 1.514819 5.847605 0.000000 3.698130 4.865991 1.419979 2.453620 2.975379 4.385102 2.553406 3.842256 0.000000 4.865940 3.698176 2.453659 1.419986 4.384954 2.975525 3.842322 2.553363 1.409707 0.000000 2.847616 4.249395 1.424893 2.452073 3.892790 5.047132 2.522896 3.816244 2.456774 2.830625 0.000000 4.249224 2.847789 2.452080 1.424896 5.047046 3.892846 3.816269 2.522880 2.830594 2.456806 1.402087 0.000000 5.117308 9.989268 5.285864 7.576637 2.861380 9.194528 4.375705 8.933595 5.123282 6.393131 6.671695 7.684837 0.000000 9.985100 5.118855 7.572594 5.283821 9.188694 2.861275 8.929037 4.375673 6.388301 5.119160 7.682165 6.670095 10.366938 0.000000 3.302783 8.275371 3.465083 5.920819 1.416382 7.857037 2.544817 7.343682 3.628683 4.960568 4.740501 5.818114 2.466283 9.494966 0.000000 8.274339 3.303212 5.919838 3.464504 7.855594 1.416366 7.342655 2.544848 4.959270 3.627431 5.817517 4.740173 9.499512 2.466232 8.473107 0.000000 3.301470 8.277752 3.466534 5.923281 1.416364 7.860171 2.544792 7.346352 3.631267 4.963415 4.741649 5.819858 2.466285 9.498590 2.441358 8.117106 0.000000 8.273103 3.303866 5.918539 3.463737 7.853921 1.416360 7.341245 2.544846 4.957794 3.626101 5.816578 4.739546 9.497531 2.466231 8.111972 2.441380 8.474580 0.000000 4.572696 9.437014 4.737735 7.051876 2.452948 8.758656 3.842160 8.422095 4.661632 5.939010 6.077328 7.099427 1.418891 10.076069 1.411935 9.265877 2.816231 8.937789 0.000000 9.432351 4.574794 7.047267 4.735392 8.752121 2.452942 8.416945 3.842273 5.933383 4.656730 7.096471 6.075621 10.074987 1.418872 9.260658 1.411954 8.937890 2.816275 9.901458 0.000000 4.571778 9.439082 4.738794 7.053923 2.452948 8.761432 3.842159 8.424399 4.663622 5.941359 6.078225 7.100849 1.418873 10.079434 2.816229 8.942724 1.411954 9.266882 2.432074 9.601387 0.000000 9.431292 4.575267 7.046200 4.734847 8.750649 2.452945 8.415742 3.842281 5.932177 4.655718 7.095721 6.075148 10.073152 1.418862 8.932718 2.816276 9.262556 1.411965 9.596330 2.432139 9.902907 0.000000 6.609851 11.328076 6.766152 8.925496 4.379934 10.343378 5.894384 10.222672 6.480836 7.669310 8.165768 9.132698 1.518698 11.220363 3.859680 10.567684 3.859722 10.565617 2.557336 10.997809 2.557375 10.995856 0.000000 11.348128 6.601137 8.944690 6.774654 10.371568 4.379708 10.245263 5.893760 7.691900 6.498833 9.144921 8.172566 11.264747 1.518683 10.599849 3.859532 10.603591 3.859553 11.040875 2.557236 11.044413 2.557256 11.969736 0.000000 4.028127 5.833884 2.179459 3.446657 2.585422 5.015941 2.769187 4.727174 1.094841 2.176500 3.448114 3.925416 4.220963 6.616560 3.070335 5.457111 3.073261 5.455474 3.860066 6.239110 3.862361 6.237707 5.499499 7.786377 0.000000 5.833830 4.028186 3.446679 2.179522 5.015731 2.585677 4.727212 2.769223 2.176491 1.094845 3.925452 3.448177 6.622346 4.215979 5.458595 3.068784 5.461794 3.067309 6.245843 3.854025 6.248600 3.852877 7.758100 5.521038 2.510062 0.000000 2.493013 4.929113 2.168046 3.455220 4.196998 6.030808 2.691287 4.705821 3.437255 3.925225 1.094982 2.184492 7.055744 8.728050 5.063607 6.805443 5.064003 6.804593 6.440897 8.119270 6.441222 8.118577 8.572873 10.203809 4.336364 5.020068 0.000000 4.928895 2.493263 3.455215 2.168079 6.030726 4.197039 4.705823 2.691326 3.925198 3.437302 2.184476 1.094985 8.730406 7.055391 6.805896 5.063705 6.807447 5.063459 8.121802 6.440723 8.123098 6.440541 10.192893 8.573977 5.020037 4.336457 2.548331 0.000000 3.365805 8.060561 3.508814 5.812741 2.180148 7.771978 2.753111 7.196838 3.771057 4.987987 4.607723 5.642045 3.454431 9.500916 1.095967 8.552871 3.436741 7.906600 2.175998 9.371345 3.912123 8.787805 4.732357 10.639668 3.415934 5.536039 4.883198 6.566149 0.000000 8.057102 3.367782 5.809229 3.506870 7.767285 2.180197 7.193054 2.753315 4.983643 3.767109 5.639819 4.606462 9.501293 3.454403 8.549535 1.095975 7.907878 3.436825 9.372532 2.176013 8.793409 3.912225 10.605890 4.732131 5.531042 3.411363 6.564349 4.883305 8.717149 0.000000 3.363512 8.064931 3.511380 5.817223 2.180130 7.777638 2.753079 7.201708 3.775502 4.993046 4.609838 5.645261 3.454427 9.507383 3.436742 7.914430 1.095965 8.556937 3.912122 8.795799 2.176014 9.376002 4.732411 10.646323 3.420632 5.541673 4.883941 6.569026 4.345962 7.562452 0.000000 8.054846 3.368938 5.806874 3.505528 7.764271 2.180197 7.190493 2.753325 4.981029 3.764831 5.638100 4.605322 9.497761 3.454399 7.901397 3.436830 8.549448 1.095976 8.787046 3.912224 9.371881 2.176018 10.602215 4.732156 5.528163 3.408999 6.562789 4.882862 7.553287 4.346158 8.719548 0.000000 5.386625 10.064866 5.545721 7.726230 3.441654 9.318549 4.714592 9.044769 5.416601 6.610814 6.839801 7.814646 2.178423 10.502532 2.171453 9.897923 3.912936 9.345370 1.096765 10.463141 3.429054 9.944100 2.762203 11.401590 4.617977 6.848374 7.200675 8.821267 2.495215 10.101164 5.008811 9.116174 0.000000 10.056319 5.390367 7.717919 5.541808 9.306539 3.441692 9.035256 4.714849 6.600833 5.408300 7.809372 6.836851 10.494525 2.178411 9.887025 2.171519 9.339420 3.913006 10.456729 1.096766 9.942535 3.429124 11.350019 2.762028 6.836185 4.607987 8.816689 7.200399 10.094785 2.495296 9.119368 5.008968 11.061120 0.000000 5.385228 10.068311 5.547323 7.729549 3.441646 9.323189 4.714581 9.048581 5.419642 6.614566 6.841211 7.816937 2.178405 10.508278 3.912931 9.352435 2.171465 9.900853 3.429054 9.951555 1.096761 10.466748 2.762277 11.407687 4.621386 6.852846 7.201183 8.823382 5.008808 9.124653 2.495228 10.102283 4.340132 10.179867 0.000000 10.054546 5.391076 7.716181 5.540975 9.304072 3.441693 9.033257 4.714855 6.598899 5.406746 7.808154 6.836097 10.491387 2.178402 9.333075 3.913006 9.887859 2.171526 9.936126 3.429124 10.456998 1.096764 11.346648 2.762066 6.833905 4.606276 8.815548 7.200104 9.110154 5.008966 10.098405 2.495298 10.170866 4.340211 11.063541 0.000000 7.007282 11.951856 7.329541 9.552635 4.898762 11.011339 6.384427 10.864097 7.116430 8.322905 8.704168 9.710265 2.180581 11.901904 4.615222 11.141480 4.114879 11.333616 3.430119 11.582429 2.722902 11.766699 1.104072 12.643845 6.165428 8.436771 9.055739 10.755437 5.562277 11.088784 4.812805 11.430153 3.755789 11.857559 2.518046 12.177022 0.000000 7.233507 11.280537 7.037011 8.917207 4.877709 10.075860 6.372123 10.117384 6.528751 7.583707 8.460322 9.294347 2.177281 10.683517 4.353827 10.229127 4.355300 10.226797 3.087019 10.526353 3.089048 10.524122 1.107499 11.321034 5.474675 7.515375 8.988925 10.378568 5.185140 10.326568 5.187338 10.322450 3.197383 10.839106 3.200884 10.835248 1.780873 0.000000 7.007011 11.952407 7.329770 9.553172 4.898761 11.012156 6.384395 10.864731 7.116983 8.323583 8.704306 9.710565 2.180583 11.902991 4.115547 11.336452 4.614618 11.140390 2.723921 11.769563 3.429295 11.581582 1.104086 12.645035 6.166136 8.437646 9.055681 10.755677 4.813823 11.434416 5.561369 11.086056 2.519990 12.181244 3.754450 11.855362 1.786925 1.780845 0.000000 11.560862 7.164690 9.183911 7.168508 10.460277 4.901268 10.427651 6.394093 7.892021 6.776919 9.474805 8.573404 11.186459 2.181505 10.541189 4.617293 10.750000 4.117279 10.903690 3.431455 11.104883 2.724694 11.815059 1.104145 7.896729 5.764803 10.543944 9.033619 10.533095 5.565668 10.902327 4.816814 11.162465 3.757571 11.510960 2.520922 12.546562 11.121684 12.419808 0.000000 11.560564 7.164841 9.183631 7.168393 10.459853 4.901278 10.427318 6.394117 7.891648 6.776614 9.474661 8.573346 11.185916 2.181509 10.745766 4.117636 10.544589 4.616987 11.100769 2.725231 10.906846 3.431031 11.814475 1.104152 7.896229 5.764393 10.543838 9.033668 10.895252 4.817364 10.539561 5.565209 11.504250 2.521945 11.168321 3.756883 12.417957 11.121220 12.547117 1.787731 0.000000 12.160252 6.877419 9.747672 7.399530 11.316462 4.871580 11.100237 6.349765 8.555187 7.294321 9.824162 8.754329 12.319657 2.175190 11.573712 4.348867 11.577321 4.349635 12.069066 3.083841 12.072474 3.084900 13.055287 1.107352 8.733955 6.379579 10.854192 9.038184 11.575076 5.177074 11.581519 5.178218 12.433843 3.192994 12.439730 3.194820 13.728200 12.419797 13.729435 1.780521 1.780507 0.000000 0.3683254 0.1012417 0.0842802 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= 263 263 263 263 263 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 12989 LenP2D= 40262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.30D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 262 262 262 262 262 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -997.842599462400 -997.981904028594 -0.139304566194 -998.110169705388 -0.128265676794 -997.332148536962 0.778021168426 -998.183825374442 -0.851676837480 -998.250862264129 -0.067036889686 -998.251619557696 -0.000757293567 -998.251685398550 -0.000065840854 -998.251703818647 -0.000018420097 -998.251868466210 -0.000164647563 -998.251874624917 -0.000006158707 -998.251871898414 0.000002726502 -998.251875255136 -0.000003356721 -998.251875370494 -0.000000115358 -998.251875372200 -0.000000001707 -998.251875372292 -0.000000000092 -998.251875372324 -0.000000000032 -998.251875372347 -0.000000000022 -998.251875372 18 9.944448242642e+02 -5.860033522108e+03 2.098729182957e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250474 IEndB= 250474 NGot= 402653184 MDV= 402495803 LenX= 402495803 LenY= 402419186 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. 4.42238503e-02 2.42658766e+00 -1.90483594e-04 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 8 8 6 6 6 6 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 -0.039392390 -0.068781425 0.000009725 0.039602780 -0.068593411 -0.000003633 -0.010920913 -0.000043064 -0.000003523 0.010898160 -0.000068599 0.000004333 0.002033965 -0.006146102 0.000003444 -0.001959678 -0.006180030 -0.000004311 0.036363583 0.057468882 -0.000001923 -0.036806744 0.057492071 -0.000003642 -0.002142937 0.011387016 -0.000002206 0.002153863 0.011403474 0.000000537 0.003675945 -0.014242869 0.000000674 -0.003655575 -0.014237853 0.000001008 -0.004373096 0.004840682 0.000015137 0.001125774 0.006645546 -0.000011939 0.002824792 -0.003315545 -0.007803537 -0.001889089 -0.003862513 0.007805403 0.002833517 -0.003327304 0.007799713 -0.001897291 -0.003874912 -0.007798992 -0.001571970 0.001673063 -0.002988072 0.001478509 0.001753888 0.002978133 -0.001578666 0.001684110 0.002984431 0.001484545 0.001765747 -0.002973115 -0.006763776 0.011226318 -0.000002473 0.007065356 0.011034275 0.000001748 -0.001538616 0.000906608 0.000000246 0.001530060 0.000905767 -0.000000268 -0.001650570 0.000830216 0.000000563 0.001645843 0.000825794 -0.000000534 0.001247175 -0.001960872 -0.003133957 -0.001420589 -0.001861862 0.003136280 0.001247399 -0.001959546 0.003134015 -0.001420678 -0.001861044 -0.003136732 -0.001983424 0.002700257 -0.004133736 0.001386694 0.003043591 0.004145621 -0.001982847 0.002701519 0.004129881 0.001386099 0.003043509 -0.004143332 -0.001084241 -0.000060777 0.003843858 0.002231901 0.004444922 -0.000014683 -0.001102690 -0.000059491 -0.003838658 -0.000749500 0.001120295 -0.003983214 -0.000752436 0.001129952 0.003980348 0.004421757 0.000409720 0.000007385 0.068781425 0.013792864 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -998.266370427425 -998.266388990298 -0.000018562874 -998.266383131302 0.000005858996 -998.266389498295 -0.000006366993 -998.266389748286 -0.000000249991 -998.266389759676 -0.000000011390 -998.266389760103 -0.000000000427 -998.266389760127 -0.000000000025 -998.266389760119 0.000000000009 -998.266389760 9 9.931308765478e+02 -5.802916757563e+03 2.070949104846e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250474 IEndB= 250474 NGot= 402653184 MDV= 402495803 LenX= 402495803 LenY= 402419186 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 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 V V V V V V V V V V -18.766772 -18.766708 -10.000853 -10.000806 -9.938060 -9.938036 -9.930981 -9.930670 -9.926326 -9.926252 -9.925810 -9.925471 -9.924323 -9.924248 -9.918316 -9.918297 -9.918225 -9.918204 -9.913593 -9.913577 -9.913518 -9.913503 -9.900118 -9.900088 -0.959763 -0.959683 -0.803221 -0.790741 -0.789397 -0.730443 -0.718878 -0.705838 -0.697048 -0.684623 -0.684534 -0.647716 -0.638384 -0.605374 -0.572162 -0.559238 -0.559149 -0.554294 -0.544740 -0.515201 -0.510980 -0.484796 -0.460400 -0.430018 -0.429473 -0.429034 -0.425525 -0.420178 -0.410380 -0.402843 -0.394843 -0.393636 -0.382568 -0.382461 -0.380713 -0.380239 -0.374155 -0.373175 -0.366691 -0.360775 -0.347591 -0.347310 -0.339454 -0.326046 -0.321814 -0.320111 -0.320028 -0.318020 -0.311035 -0.305936 -0.304442 -0.250309 -0.250046 -0.235840 -0.235212 -0.229975 -0.228312 -0.209839 -0.209520 -0.127349 -0.073857 -0.061066 -0.048241 -0.047005 -0.046583 -0.044508 0.003872 0.075411 0.078303 0.079696 0.082806 0.090316 0.094629 0.095223 0.096305 0.125471 0.126918 0.132429 0.132910 0.138821 0.140172 0.143828 0.144196 0.149348 0.150125 0.152658 0.162455 0.164211 0.165822 0.168726 0.171266 0.176362 0.188206 0.188649 0.189315 0.196034 0.204104 0.215398 0.217438 0.225048 0.240221 0.240482 0.241600 0.246897 0.249213 0.250989 0.253611 0.258665 0.279705 0.282318 0.284506 0.291913 0.296895 0.309902 0.312963 0.315070 0.321872 0.323184 0.333471 0.334138 0.339273 0.343897 0.344648 0.346666 0.347566 0.349679 0.352947 0.364666 0.373016 0.376015 0.378950 0.381861 0.386193 0.393978 0.394391 0.397687 0.401373 0.407964 0.411266 0.415047 0.417815 0.420887 0.422766 0.425378 0.437296 0.441019 0.448683 0.450669 0.458288 0.467358 0.467886 0.490930 0.503891 0.505397 0.515581 0.518446 0.526023 0.531814 0.535456 0.551483 0.578281 0.581338 0.593067 0.607110 0.621609 0.623513 0.632359 0.638764 0.640881 0.641320 0.660810 0.670120 0.670618 0.676771 0.704028 0.710990 0.739557 0.741374 0.744489 0.764517 0.780991 0.792388 0.825407 0.833535 0.839555 0.854130 0.858294 0.882800 0.885835 0.905174 0.921797 0.933304 0.951704 0.955688 0.963085 0.965211 0.965539 0.969069 0.985000 1.030630 1.033328 1.040599 1.041908 1.050815 1.068306 1.075196 1.076058 1.079061 1.095141 1.119729 1.130587 1.158794 1.164493 1.172415 1.188315 1.216350 1.229615 1.266803 1.276629 1.282038 1.324061 1.345132 1.383213 1.459889 1.473051 1.518653 1.679606 1.702382 22.260212 22.361920 22.411340 22.508133 22.524512 22.546691 22.556820 22.561977 22.563596 22.572178 22.612178 22.619864 22.651290 22.652185 22.660368 22.662955 22.685637 22.690345 22.731752 22.767084 22.777583 22.780018 41.535424 41.538407 29.116874 29.116873 15.954703 15.954707 15.952715 15.954636 15.953854 15.953554 15.956622 15.956626 15.953728 15.954176 15.952966 15.953056 15.954119 15.955483 15.954146 15.955462 15.954346 15.955616 15.954340 15.955635 15.956075 15.956083 2.623027 2.625899 1.533857 1.502376 1.493688 1.642148 1.559197 1.595134 1.631531 1.603867 1.603880 1.542394 1.495488 1.636375 1.498642 1.425938 1.425965 1.709521 1.532469 1.481965 1.249827 1.125475 1.331820 1.410397 1.251317 1.259241 1.599155 1.406584 1.277186 1.473847 1.597473 1.182668 1.190043 1.189856 0.949816 0.942792 1.964726 1.171304 1.827411 1.325365 1.126200 1.672032 1.408964 1.312137 1.304319 1.541601 1.207256 1.364798 1.514770 1.373014 1.457390 1.141355 1.472094 1.139217 1.179036 1.392371 1.345108 2.285141 2.202576 1.840051 2.000918 1.387292 1.367830 1.492568 1.495369 1.428463 1.886407 1.231919 1.204008 1.496303 1.455348 1.155603 1.135221 1.784555 1.144486 1.047385 1.057158 1.267204 1.262101 1.278161 1.224644 1.353441 1.358882 1.189846 1.198666 1.383777 1.024324 1.159333 1.294753 1.362604 1.151828 1.603591 1.192053 0.689200 0.687532 1.291155 1.426868 1.074179 1.671833 1.270829 1.135920 1.501782 1.443982 1.053116 1.594610 1.722601 1.910372 1.187125 1.332635 1.400837 1.367441 1.257368 1.782818 1.851828 1.392648 1.377427 1.516214 1.793778 1.698954 1.381650 2.081912 1.273804 2.133117 2.161788 1.852003 1.983851 1.455002 1.556037 2.238517 1.950335 2.006488 1.901187 1.547496 1.687293 2.101235 2.374820 2.079868 1.884447 2.136944 1.962330 1.957022 2.002091 1.726113 1.691638 1.514222 1.766528 1.869892 1.907163 1.752388 2.073812 1.898802 2.649592 1.634829 2.221357 2.483678 1.924406 2.144086 2.294727 1.935318 2.083775 1.795126 2.988314 2.064949 3.216097 3.388545 3.075291 2.550200 2.539021 2.255790 2.436760 1.782946 1.793519 2.139786 2.268082 2.548305 2.462022 2.541481 2.412691 2.505044 2.159696 2.289147 2.536490 2.241684 2.490716 2.640565 2.591003 2.530647 2.964798 2.958677 2.805558 2.943898 2.936011 2.826766 2.854113 3.143704 2.884462 2.948622 3.142328 2.883861 3.020494 3.018714 2.953941 3.051634 2.788087 2.668062 2.648789 2.658746 2.759008 2.985623 2.917012 2.920266 2.490770 2.494179 3.012121 2.701339 2.730845 2.599294 2.613338 2.596467 2.671664 2.684882 2.711862 2.898666 2.960637 2.964706 2.994835 5.172548 5.088390 57.411753 57.408019 57.406821 57.417307 57.413532 57.410980 57.407385 57.408413 57.408559 57.408319 57.403018 57.399928 57.391377 57.388121 57.386574 57.378425 57.395739 57.396110 57.400309 57.382061 57.383171 57.383478 105.843672 105.843465 9.931308765478D+02 PT3470.500S 2018-02-14T07:26:20.000+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 O O C C C C 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 -0.147700 -0.147765 0.295854 0.296325 0.296919 0.297808 -0.049083 -0.050080 -0.344075 -0.343837 -0.371376 -0.371073 0.455823 0.457737 -0.370104 -0.370370 -0.370036 -0.370325 -0.396787 -0.397640 -0.397296 -0.397926 -0.820823 -0.821639 0.262539 0.262833 0.279762 0.279715 0.249463 0.249554 0.249466 0.249559 0.240962 0.241151 0.240977 0.241160 0.229237 0.236772 0.229262 0.227227 0.227231 0.240598 0.00000 -9.93804 -9.93098 -9.93067 -9.92633 -9.92625 -9.92581 -9.92547 -9.92432 -9.92425 -9.91832 -9.91830 -9.91822 -9.91820 -9.91359 -9.91358 -9.91352 -9.91350 -9.90012 -9.90009 -0.95976 -0.95968 -0.80322 -0.79074 -0.78940 -0.73044 -0.71888 -0.70584 -0.69705 -0.68462 -0.68453 -0.64772 -0.63838 -0.60537 -0.57216 -0.55924 -0.55915 -0.55429 -0.54474 -0.51520 -0.51098 -0.48480 -0.46040 -0.43002 -0.42947 -0.42903 -0.42552 -0.42018 -0.41038 -0.40284 -0.39484 -0.39364 -0.38257 -0.38246 -0.38071 -0.38024 -0.37416 -0.37318 -0.36669 -0.36078 -0.34759 -0.34731 -0.33945 -0.32605 -0.32181 -0.32011 -0.32003 -0.31802 -0.31103 -0.30594 -0.30444 -0.25031 -0.25005 -0.23584 -0.23521 -0.22997 -0.22831 -0.20984 -0.20952 -0.12735 -0.07386 -0.06107 -0.04824 -0.04701 -0.04658 -0.04451 0.00387 0.07541 0.07830 0.07970 0.08281 0.09032 0.09463 0.09522 0.09630 0.12547 0.12692 0.13243 0.13291 0.13882 0.14017 0.14383 0.14420 0.14935 0.15013 0.15266 0.16245 0.16421 0.16582 0.16873 0.17127 0.17636 0.18821 0.18865 0.18931 0.19603 0.20410 0.21540 0.21744 0.22505 0.24022 0.24048 0.24160 0.24690 0.24921 0.25099 0.25361 0.25866 0.27970 0.28232 0.28451 0.29191 0.29689 0.30990 0.31296 0.31507 0.32187 0.32318 0.33347 0.33414 0.33927 0.34390 0.34465 0.34667 0.34757 0.34968 0.35295 0.36467 0.37302 0.37601 0.37895 0.38186 0.38619 0.39398 0.39439 0.39769 0.40137 0.40796 0.41127 0.41505 0.41781 0.42089 0.42277 0.42538 0.43730 0.44102 0.44868 0.45067 0.45829 0.46736 0.46789 0.49093 0.50389 0.50540 0.51558 0.51845 0.52602 0.53181 0.53546 0.55148 0.57828 0.58134 0.59307 0.60711 0.62161 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1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13257 0.85910 0.98085 0.86719 1.28764 1.12867 0.93733 0.38857 0.25720 0.34533 1.13257 0.85910 0.98084 0.86722 1.28679 1.12944 0.93740 0.38787 0.25790 0.34540 1.17441 0.81385 0.75770 0.46186 0.90144 0.92598 0.76221 -0.09811 -0.23866 0.24071 1.17441 0.81385 0.75769 0.46184 0.90140 0.92598 0.76227 -0.09881 -0.23823 0.24072 1.17433 0.81387 0.75218 0.44207 0.82479 0.86565 0.92028 0.14049 -0.03717 -0.18672 1.17433 0.81387 0.75217 0.44239 0.82466 0.86573 0.92028 0.14393 -0.04168 -0.18690 1.17461 0.81365 0.78791 0.42522 0.91655 0.88555 0.66461 0.07891 0.08606 0.20748 1.17461 0.81365 0.78791 0.42570 0.91635 0.88575 0.66460 0.07962 0.08551 0.20740 1.17440 0.81390 0.75355 0.58408 0.92968 0.94286 0.73411 0.04671 0.13516 0.22596 1.17440 0.81390 0.75355 0.58424 0.92955 0.94302 0.73407 0.04612 0.13535 0.22600 1.17440 0.81396 0.75295 0.58158 0.93297 0.94683 0.72582 0.06341 0.14978 0.21458 1.17440 0.81396 0.75297 0.58140 0.93315 0.94665 0.72583 0.06361 0.14943 0.21460 1.17444 0.81405 0.75879 0.39610 0.78959 0.86058 0.91571 0.10979 -0.02834 -0.22173 1.17444 0.81405 0.75869 0.39627 0.79034 0.85989 0.91575 0.12529 -0.04623 -0.22096 1.17439 0.81402 0.75241 0.54680 0.80428 0.87704 0.92871 0.18796 0.12546 0.15205 1.17439 0.81402 0.75241 0.54702 0.80392 0.87731 0.92875 0.18959 0.12365 0.15222 1.17439 0.81402 0.75242 0.54682 0.80415 0.87710 0.92875 0.18770 0.12565 0.15209 1.17439 0.81402 0.75241 0.54701 0.80398 0.87728 0.92873 0.18973 0.12359 0.15211 1.17440 0.81405 0.75168 0.54972 0.80604 0.87498 0.92861 0.20862 0.13728 0.13422 1.17440 0.81405 0.75161 0.55004 0.80498 0.87611 0.92863 0.20070 0.14536 0.13460 1.17440 0.81405 0.75170 0.54967 0.80606 0.87497 0.92858 0.20899 0.13735 0.13423 1.17440 0.81405 0.75162 0.55001 0.80497 0.87610 0.92863 0.20063 0.14556 0.13475 1.17419 0.81433 0.72357 0.73045 0.90887 0.88672 0.93624 0.20783 0.16896 0.25353 1.17419 0.81433 0.72353 0.73070 0.91244 0.88417 0.93524 0.20978 0.17061 0.25008 0.51219 0.22700 0.51216 0.22669 0.50911 0.20963 0.50911 0.20966 0.51496 0.24005 0.51495 0.24006 0.51496 0.24006 0.51496 0.24006 0.51566 0.25044 0.51566 0.25029 0.51566 0.25043 0.51566 0.25028 0.50976 0.26224 0.50667 0.25723 0.50974 0.26223 0.50989 0.26445 0.50988 0.26445 0.50625 0.25323 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 O O C C C C 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 -0.184432 -0.184520 0.298616 0.298886 0.290220 0.291230 -0.040549 -0.041111 -0.340404 -0.340193 -0.356271 -0.355977 0.431005 0.432476 -0.363124 -0.363272 -0.363091 -0.363249 -0.379600 -0.380475 -0.379994 -0.380716 -0.804683 -0.805084 0.260811 0.261144 0.281261 0.281228 0.244986 0.244985 0.244986 0.244985 0.233905 0.234054 0.233910 0.234062 0.228002 0.236104 0.228034 0.225662 0.225674 0.240519 0.00000 3.69800490e-02 2.54967148e+00 -3.20475622e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0940 6.4806 -0.0008 6.4813 -143.4498 -141.4013 -128.6486 -0.0677 -0.0017 -0.0079 -5.6166 -3.5681 9.1846 -0.0677 -0.0017 -0.0079 12.1285 22.0971 -0.0311 -0.2080 197.4150 0.1167 -1.1834 0.8918 -0.0403 0.0223 -13050.2283 -3242.4073 -603.6342 1.4758 -0.2616 -12.4930 0.3648 -0.1120 0.3374 -2661.6348 -2052.1912 -641.7180 0.1180 0.0309 -2.1890 0 -998.2663898 5.214E-9 6.704E-6 -4.1757766,-2.652765,6.8285416,-0.0503235,-0.0012991,-0.0058594 C01 [X(C22H18O2)] 0.03698 2.5496715 -0.0003205 @ -0.000001004 -0.000002762 0.000014073 0.000002086 -0.000005551 0.000007924 0.000004402 -0.000014568 -0.000010238 -0.000002690 -0.000015011 -0.000004689 -0.000010104 0.000015086 0.000000752 0.000008036 0.000017817 0.000000941 0.000003611 -0.000018490 -0.000004011 -0.000002593 -0.000017119 -0.000003897 0.000006864 0.000010944 0.000000417 -0.000009137 0.000013088 0.000000296 -0.000024391 0.000007742 -0.000000482 0.000024474 0.000007584 0.000000257 -0.000007740 0.000010823 0.000000445 0.000004308 0.000014270 0.000000362 0.000015735 0.000008821 -0.000002122 0.000001825 -0.000002470 0.000002343 -0.000003109 -0.000003066 0.000002821 -0.000007852 0.000004028 -0.000002074 0.000000435 -0.000009196 0.000001900 -0.000002184 -0.000007801 -0.000002282 0.000002535 -0.000008873 -0.000002730 -0.000001067 -0.000008549 0.000001804 0.000006366 -0.000003028 -0.000000069 0.000002213 -0.000008500 0.000000313 -0.000003239 -0.000001773 0.000000672 0.000001872 -0.000002473 0.000000528 0.000004547 -0.000001555 -0.000000071 -0.000004960 -0.000000976 -0.000000149 0.000002399 0.000000227 -0.000002108 -0.000001246 -0.000000931 0.000000754 0.000001101 -0.000001191 0.000000308 -0.000001915 -0.000000228 -0.000001702 -0.000004376 0.000000818 -0.000001764 0.000000474 0.000003372 0.000001850 -0.000003084 0.000001714 0.000001684 0.000001214 0.000003098 -0.000001868 -0.000001174 0.000000296 0.000004159 -0.000001653 0.000005415 -0.000000086 -0.000001271 0.000000658 -0.000004071 -0.000000156 0.000002787 -0.000005849 -0.000000054 0.000002348 0.000005842 0.000000500 0.000003179 -0.000000182 296.2341999999998 AuxInfo=1/0/N:23,24,19,21,20,22,15,17,16,18,9,11,10,12,13,14,5,6,3,4,7,8,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:42O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s3s5;s2s4s6;s3;s4s9;s3;s4s11;;;s5;s6;s5;s6;s13s15;s14s16;s13s17;s14s18;s13;s14;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000254455 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C22H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.2341999999998 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,15,17,16,18,9,11,10,12,13,14,5,6,3,4,7,8,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:42O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s3s5;s2s4s6;s3;s4s9;s3;s4s11;;;s5;s6;s5;s6;s13s15;s14s16;s13s17;s14s18;s13;s14;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26502.inp" -scrdir="/scratch/" chk=000254455-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 000254455 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 16 16 12 12 12 12 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 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 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000027 0.000007 0.009476 0.001490 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.106174e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1740.5704371360 276 648 276 83 83 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 42 42 42 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 0 296.2341999999998 AuxInfo=1/0/N:23,24,19,21,20,22,15,17,16,18,9,11,10,12,13,14,5,6,3,4,7,8,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:42O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s3s5;s2s4s6;s3;s4s9;s3;s4s11;;;s5;s6;s5;s6;s13s15;s14s16;s13s17;s14s18;s13;s14;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.094582 0.000000 2.412897 5.096448 0.000000 5.096307 2.412990 2.840304 0.000000 2.418835 7.620025 2.595049 5.257169 0.000000 7.620030 2.418583 5.257312 2.595143 7.359795 0.000000 1.266525 6.564414 1.504111 4.344122 1.514840 6.732986 0.000000 6.564242 1.266526 4.344097 1.504085 6.732806 1.514819 5.847605 0.000000 3.698129 4.865991 1.419978 2.453620 2.975379 4.385103 2.553406 3.842256 0.000000 4.865940 3.698176 2.453660 1.419986 4.384954 2.975526 3.842322 2.553364 1.409708 0.000000 2.847616 4.249395 1.424894 2.452073 3.892790 5.047132 2.522896 3.816244 2.456773 2.830625 0.000000 4.249224 2.847788 2.452080 1.424896 5.047046 3.892845 3.816270 2.522879 2.830594 2.456806 1.402088 0.000000 5.117308 9.989268 5.285863 7.576637 2.861379 9.194529 4.375705 8.933595 5.123282 6.393131 6.671695 7.684837 0.000000 9.985100 5.118854 7.572594 5.283821 9.188694 2.861274 8.929037 4.375673 6.388302 5.119160 7.682165 6.670094 10.366939 0.000000 3.302783 8.275372 3.465083 5.920819 1.416382 7.857038 2.544817 7.343683 3.628683 4.960568 4.740502 5.818115 2.466282 9.494966 0.000000 8.274339 3.303212 5.919839 3.464504 7.855594 1.416367 7.342656 2.544848 4.959271 3.627431 5.817518 4.740173 9.499512 2.466231 8.473107 0.000000 3.301469 8.277752 3.466534 5.923280 1.416363 7.860172 2.544792 7.346352 3.631267 4.963414 4.741648 5.819858 2.466285 9.498590 2.441358 8.117107 0.000000 8.273103 3.303866 5.918539 3.463737 7.853920 1.416360 7.341246 2.544847 4.957794 3.626101 5.816577 4.739545 9.497531 2.466231 8.111972 2.441381 8.474580 0.000000 4.572696 9.437014 4.737735 7.051876 2.452948 8.758656 3.842160 8.422095 4.661632 5.939010 6.077328 7.099427 1.418891 10.076069 1.411935 9.265877 2.816231 8.937789 0.000000 9.432351 4.574794 7.047267 4.735391 8.752120 2.452942 8.416945 3.842273 5.933383 4.656730 7.096470 6.075621 10.074987 1.418872 9.260658 1.411953 8.937889 2.816274 9.901458 0.000000 4.571778 9.439082 4.738793 7.053922 2.452947 8.761432 3.842158 8.424398 4.663621 5.941359 6.078225 7.100849 1.418873 10.079434 2.816228 8.942724 1.411955 9.266882 2.432074 9.601387 0.000000 9.431291 4.575267 7.046200 4.734847 8.750648 2.452944 8.415742 3.842281 5.932177 4.655718 7.095720 6.075147 10.073151 1.418862 8.932718 2.816276 9.262556 1.411964 9.596330 2.432139 9.902907 0.000000 6.609851 11.328076 6.766152 8.925496 4.379934 10.343378 5.894384 10.222672 6.480836 7.669310 8.165768 9.132699 1.518698 11.220364 3.859679 10.567685 3.859723 10.565616 2.557336 10.997809 2.557376 10.995855 0.000000 11.348127 6.601137 8.944690 6.774654 10.371567 4.379708 10.245263 5.893761 7.691900 6.498833 9.144921 8.172566 11.264747 1.518683 10.599850 3.859532 10.603591 3.859553 11.040874 2.557236 11.044412 2.557256 11.969735 0.000000 4.028126 5.833884 2.179458 3.446657 2.585421 5.015942 2.769187 4.727174 1.094841 2.176501 3.448114 3.925416 4.220963 6.616561 3.070335 5.457112 3.073261 5.455474 3.860066 6.239110 3.862360 6.237707 5.499499 7.786378 0.000000 5.833830 4.028186 3.446679 2.179523 5.015731 2.585677 4.727212 2.769224 2.176492 1.094845 3.925452 3.448177 6.622346 4.215980 5.458595 3.068784 5.461794 3.067308 6.245842 3.854025 6.248600 3.852876 7.758099 5.521038 2.510063 0.000000 2.493013 4.929113 2.168046 3.455219 4.196998 6.030808 2.691287 4.705821 3.437255 3.925225 1.094981 2.184492 7.055744 8.728050 5.063607 6.805443 5.064003 6.804593 6.440897 8.119270 6.441222 8.118577 8.572873 10.203809 4.336364 5.020068 0.000000 4.928895 2.493263 3.455216 2.168079 6.030727 4.197039 4.705824 2.691326 3.925198 3.437302 2.184476 1.094985 8.730406 7.055391 6.805896 5.063705 6.807446 5.063459 8.121802 6.440723 8.123098 6.440541 10.192893 8.573977 5.020037 4.336457 2.548331 0.000000 3.365805 8.060562 3.508814 5.812742 2.180148 7.771979 2.753111 7.196839 3.771057 4.987988 4.607724 5.642045 3.454430 9.500916 1.095968 8.552871 3.436741 7.906600 2.175998 9.371345 3.912123 8.787805 4.732357 10.639668 3.415934 5.536039 4.883199 6.566150 0.000000 8.057102 3.367781 5.809229 3.506869 7.767284 2.180197 7.193054 2.753315 4.983643 3.767109 5.639818 4.606462 9.501293 3.454403 8.549536 1.095975 7.907878 3.436825 9.372532 2.176012 8.793409 3.912224 10.605890 4.732131 5.531042 3.411362 6.564349 4.883305 8.717149 0.000000 3.363512 8.064931 3.511380 5.817224 2.180130 7.777639 2.753079 7.201708 3.775502 4.993046 4.609838 5.645262 3.454428 9.507383 3.436742 7.914430 1.095965 8.556937 3.912122 8.795799 2.176014 9.376002 4.732412 10.646323 3.420631 5.541673 4.883941 6.569027 4.345962 7.562452 0.000000 8.054846 3.368938 5.806874 3.505528 7.764272 2.180197 7.190494 2.753326 4.981030 3.764831 5.638100 4.605321 9.497762 3.454398 7.901397 3.436831 8.549448 1.095976 8.787046 3.912224 9.371881 2.176017 10.602215 4.732156 5.528164 3.408999 6.562789 4.882863 7.553287 4.346157 8.719549 0.000000 5.386625 10.064867 5.545721 7.726231 3.441654 9.318549 4.714593 9.044770 5.416601 6.610815 6.839801 7.814647 2.178422 10.502532 2.171453 9.897924 3.912937 9.345371 1.096765 10.463141 3.429053 9.944101 2.762202 11.401590 4.617978 6.848374 7.200675 8.821267 2.495215 10.101164 5.008811 9.116174 0.000000 10.056318 5.390366 7.717920 5.541807 9.306539 3.441692 9.035257 4.714849 6.600833 5.408299 7.809372 6.836851 10.494526 2.178411 9.887026 2.171518 9.339421 3.913006 10.456728 1.096766 9.942535 3.429123 11.350019 2.762028 6.836186 4.607987 8.816689 7.200399 10.094786 2.495296 9.119368 5.008967 11.061120 0.000000 5.385228 10.068311 5.547323 7.729549 3.441645 9.323189 4.714581 9.048581 5.419642 6.614565 6.841211 7.816938 2.178405 10.508278 3.912930 9.352435 2.171465 9.900852 3.429054 9.951554 1.096761 10.466748 2.762277 11.407687 4.621386 6.852845 7.201183 8.823383 5.008808 9.124653 2.495228 10.102283 4.340131 10.179867 0.000000 10.054546 5.391076 7.716182 5.540975 9.304072 3.441692 9.033258 4.714856 6.598900 5.406746 7.808154 6.836096 10.491387 2.178402 9.333075 3.913006 9.887859 2.171526 9.936126 3.429124 10.456998 1.096765 11.346648 2.762066 6.833905 4.606276 8.815548 7.200104 9.110154 5.008966 10.098405 2.495298 10.170866 4.340211 11.063540 0.000000 7.007282 11.951856 7.329541 9.552636 4.898762 11.011339 6.384427 10.864098 7.116431 8.322905 8.704168 9.710266 2.180582 11.901904 4.615222 11.141480 4.114880 11.333616 3.430120 11.582430 2.722902 11.766699 1.104073 12.643845 6.165428 8.436771 9.055739 10.755437 5.562277 11.088784 4.812806 11.430154 3.755789 11.857560 2.518046 12.177023 0.000000 7.233507 11.280537 7.037010 8.917207 4.877709 10.075860 6.372123 10.117385 6.528751 7.583707 8.460322 9.294347 2.177281 10.683517 4.353827 10.229127 4.355300 10.226796 3.087019 10.526353 3.089048 10.524122 1.107498 11.321033 5.474675 7.515375 8.988925 10.378568 5.185140 10.326568 5.187338 10.322450 3.197383 10.839106 3.200883 10.835249 1.780872 0.000000 7.007011 11.952407 7.329769 9.553172 4.898761 11.012157 6.384394 10.864732 7.116983 8.323583 8.704306 9.710566 2.180582 11.902991 4.115546 11.336452 4.614618 11.140390 2.723921 11.769563 3.429295 11.581582 1.104086 12.645035 6.166136 8.437646 9.055681 10.755677 4.813823 11.434416 5.561369 11.086057 2.519990 12.181244 3.754449 11.855362 1.786925 1.780845 0.000000 11.560861 7.164690 9.183911 7.168507 10.460277 4.901268 10.427651 6.394093 7.892021 6.776919 9.474804 8.573404 11.186459 2.181505 10.541189 4.617293 10.750000 4.117278 10.903689 3.431455 11.104883 2.724694 11.815058 1.104145 7.896729 5.764803 10.543943 9.033619 10.533096 5.565667 10.902327 4.816813 11.162465 3.757571 11.510960 2.520922 12.546563 11.121684 12.419808 0.000000 11.560563 7.164841 9.183630 7.168393 10.459852 4.901277 10.427318 6.394117 7.891648 6.776613 9.474660 8.573345 11.185916 2.181509 10.745766 4.117635 10.544589 4.616986 11.100769 2.725231 10.906845 3.431031 11.814475 1.104152 7.896230 5.764393 10.543837 9.033668 10.895252 4.817364 10.539561 5.565208 11.504250 2.521945 11.168320 3.756882 12.417957 11.121219 12.547116 1.787731 0.000000 12.160251 6.877418 9.747672 7.399530 11.316462 4.871580 11.100238 6.349765 8.555188 7.294321 9.824162 8.754329 12.319658 2.175190 11.573713 4.348867 11.577321 4.349635 12.069066 3.083841 12.072474 3.084901 13.055287 1.107352 8.733956 6.379579 10.854192 9.038184 11.575076 5.177074 11.581519 5.178218 12.433843 3.192993 12.439730 3.194820 13.728200 12.419798 13.729436 1.780522 1.780506 0.000000 C22H18O2 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 0 296.2341999999998 AuxInfo=1/0/N:23,24,19,21,20,22,15,17,16,18,9,11,10,12,13,14,5,6,3,4,7,8,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:42O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s3s5;s2s4s6;s3;s4s9;s3;s4s11;;;s5;s6;s5;s6;s13s15;s14s16;s13s17;s14s18;s13;s14;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3683254 0.1012417 0.0842802 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= 16290 NPrTT= 83994 LenC2= 12989 LenP2D= 40262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.30D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 262 262 262 262 262 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -997.870250741251 -997.995625995551 -0.125375254300 -998.080374825481 -0.084748829931 -997.444527582253 0.635847243228 -998.220111677119 -0.775584094866 -998.264652593397 -0.044540916278 -998.266223717038 -0.001571123641 -998.266280031260 -0.000056314222 -998.266299694779 -0.000019663519 -998.266382859912 -0.000083165133 -998.266387052051 -0.000004192139 -998.266383323175 0.000003728876 -998.266389471304 -0.000006148129 -998.266389680937 -0.000000209634 -998.266389684716 -0.000000003778 -998.266389684854 -0.000000000138 -998.266389684945 -0.000000000091 -998.266389684987 -0.000000000042 -998.266389685 18 9.931308850382e+02 -5.802916860658e+03 2.070949148799e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250930 IEndB= 250930 NGot= 402653184 MDV= 402495347 LenX= 402495347 LenY= 402418730 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652484 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= 660000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 6.50D+02 1.88D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 2.79D+02 4.04D+00. 126 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 7.09D-01 8.65D-02. 126 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 5.31D-04 2.23D-03. 98 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 7.55D-08 3.35D-05. 14 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 1.20D-11 3.70D-07. 3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 4.64D-15 6.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 619 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.820 0.488 258.671 -0.019 -0.034 181.936 502.784 1.031 518.328 -0.057 -0.110 376.670 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5262.100S 2018-02-14T07:48:27.000+01:00 -18.76677 -18.76671 -10.00085 -10.00081 -9.93806 -9.93804 -9.93098 -9.93067 -9.92633 -9.92625 -9.92581 -9.92547 -9.92432 -9.92425 -9.91832 -9.91830 -9.91823 -9.91820 -9.91359 -9.91358 -9.91352 -9.91350 -9.90012 -9.90009 -0.95976 -0.95968 -0.80322 -0.79074 -0.78940 -0.73044 -0.71888 -0.70584 -0.69705 -0.68462 -0.68453 -0.64772 -0.63838 -0.60537 -0.57216 -0.55924 -0.55915 -0.55429 -0.54474 -0.51520 -0.51098 -0.48480 -0.46040 -0.43002 -0.42947 -0.42903 -0.42552 -0.42018 -0.41038 -0.40284 -0.39484 -0.39364 -0.38257 -0.38246 -0.38071 -0.38024 -0.37416 -0.37318 -0.36669 -0.36078 -0.34759 -0.34731 -0.33945 -0.32605 -0.32181 -0.32011 -0.32003 -0.31802 -0.31103 -0.30594 -0.30444 -0.25031 -0.25005 -0.23584 -0.23521 -0.22997 -0.22831 -0.20984 -0.20952 -0.12735 -0.07386 -0.06107 -0.04824 -0.04701 -0.04658 -0.04451 0.00387 0.07541 0.07830 0.07970 0.08281 0.09032 0.09463 0.09522 0.09630 0.12547 0.12692 0.13243 0.13291 0.13882 0.14017 0.14383 0.14420 0.14935 0.15013 0.15266 0.16246 0.16421 0.16582 0.16873 0.17127 0.17636 0.18821 0.18865 0.18931 0.19603 0.20410 0.21540 0.21744 0.22505 0.24022 0.24048 0.24160 0.24690 0.24921 0.25099 0.25361 0.25866 0.27971 0.28232 0.28451 0.29191 0.29689 0.30990 0.31296 0.31507 0.32187 0.32318 0.33347 0.33414 0.33927 0.34390 0.34465 0.34667 0.34757 0.34968 0.35295 0.36467 0.37302 0.37601 0.37895 0.38186 0.38619 0.39398 0.39439 0.39769 0.40137 0.40796 0.41127 0.41505 0.41781 0.42089 0.42277 0.42538 0.43730 0.44102 0.44868 0.45067 0.45829 0.46736 0.46789 0.49093 0.50389 0.50540 0.51558 0.51845 0.52602 0.53181 0.53546 0.55148 0.57828 0.58134 0.59307 0.60711 0.62161 0.62351 0.63236 0.63876 0.64088 0.64132 0.66081 0.67012 0.67062 0.67677 0.70403 0.71099 0.73956 0.74137 0.74449 0.76452 0.78099 0.79239 0.82541 0.83354 0.83956 0.85413 0.85829 0.88280 0.88583 0.90517 0.92180 0.93330 0.95170 0.95569 0.96309 0.96521 0.96554 0.96907 0.98500 1.03063 1.03333 1.04060 1.04191 1.05081 1.06831 1.07520 1.07606 1.07906 1.09514 1.11973 1.13059 1.15879 1.16449 1.17241 1.18831 1.21635 1.22961 1.26680 1.27663 1.28204 1.32406 1.34513 1.38321 1.45989 1.47305 1.51865 1.67961 1.70238 22.26021 22.36192 22.41134 22.50813 22.52451 22.54669 22.55682 22.56198 22.56360 22.57218 22.61218 22.61986 22.65129 22.65218 22.66037 22.66295 22.68564 22.69034 22.73175 22.76708 22.77758 22.78002 41.53542 41.53841 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 O O C C C C 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 -0.184432 -0.184520 0.298612 0.298889 0.290218 0.291232 -0.040547 -0.041113 -0.340396 -0.340200 -0.356274 -0.355974 0.431006 0.432476 -0.363123 -0.363273 -0.363092 -0.363250 -0.379599 -0.380475 -0.379993 -0.380716 -0.804683 -0.805086 0.260810 0.261145 0.281261 0.281229 0.244986 0.244985 0.244986 0.244985 0.233905 0.234055 0.233909 0.234062 0.228002 0.236104 0.228035 0.225662 0.225674 0.240519 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C C C C C C C C C C C C C C C -0.184432 -0.184520 0.298612 0.298889 0.290218 0.291232 -0.040547 -0.041113 -0.079586 -0.079055 -0.075013 -0.074745 0.431006 0.432476 -0.118137 -0.118288 -0.118106 -0.118265 -0.145694 -0.146420 -0.146084 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