Gaussian 09 GINC-KIMIK2063 CBGUSER 000275232 EM64L-G09RevD.01 26-Apr-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 276.16349999999983 0 1 AuxInfo=1/0/N:13,14,19,17,18,11,12,15,16,20,21,9,10,7,8,5,6,1,2,3,4/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:8.3,9.3,10.3,11.3,18.1,19.1,20.1,21.1/rA:37O1O1O1O1NNNNCCCCCCC3C3CCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s5s9;s6s10s11;s9;s10;s1s7s9;s2s8s10;s5;s6;s17s18;s3s5s7;s4s6s8;s11;s12;s13;s13;s13;s14;s14;s14;s17;s17;s18;s18;s19;s19;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31542.inp" -scrdir="/scratch/" chk=000275232.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 000275232 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 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 13 13 13 14 14 14 17 17 17 18 18 18 19 19 15 16 20 21 11 17 20 12 18 21 15 20 36 16 21 37 10 11 13 15 12 14 16 12 22 23 24 25 26 27 28 29 19 30 31 19 32 33 34 35 1.2094 1.2094 1.216 1.216 1.4647 1.495 1.4141 1.4647 1.495 1.4141 1.4161 1.4287 1.0347 1.4161 1.4287 1.0347 1.5815 1.5646 1.5182 1.5296 1.5646 1.5182 1.5296 1.5759 1.1175 1.1174 1.1045 1.0995 1.0956 1.1045 1.0956 1.0995 1.5317 1.1194 1.1106 1.5317 1.1106 1.1194 1.1096 1.1171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 11 11 17 12 12 18 15 15 20 16 16 21 10 10 10 11 11 13 9 9 9 12 12 14 5 5 5 9 9 12 6 6 6 10 10 11 9 9 9 24 24 25 10 10 10 27 27 28 1 1 7 2 2 8 5 5 5 19 19 30 6 6 6 19 19 32 17 17 17 18 18 34 3 3 5 4 4 6 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 17 20 20 18 21 21 20 36 36 21 37 37 11 13 15 13 15 15 12 14 16 14 16 16 9 12 22 12 22 22 10 11 23 11 23 23 24 25 26 25 26 26 27 28 29 28 29 29 7 9 9 8 10 10 19 30 31 30 31 31 19 32 33 32 33 33 18 34 35 34 35 35 5 7 7 6 8 8 115.7173 121.9851 116.0007 115.7179 121.9848 116.0023 126.8829 117.357 115.5527 126.8802 117.3575 115.5528 89.8986 116.1997 114.0382 113.1339 116.3967 106.8742 89.8993 116.1968 114.0394 113.1308 116.3975 106.8769 117.4781 118.3743 107.1563 90.1017 111.8872 111.2079 117.4743 118.3718 107.1577 90.1004 111.8904 111.2111 110.751 111.4015 112.9363 106.6729 107.2741 107.5014 110.7506 112.9365 111.4015 107.275 106.6711 107.5024 118.5481 124.749 116.7022 118.5493 124.751 116.6989 113.5174 106.9735 108.2763 109.2915 111.3517 107.1493 113.5185 108.2757 106.9738 111.3516 109.2909 107.1492 114.2989 109.2086 109.6902 109.2085 109.6896 104.2631 123.2103 119.5717 116.9639 123.2108 119.5729 116.9619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 17 17 17 20 20 20 11 11 11 20 20 20 11 11 17 17 18 18 18 21 21 21 12 12 12 21 21 21 12 12 18 18 20 20 36 36 15 15 36 36 21 21 37 37 16 16 37 37 11 11 11 13 13 13 15 15 15 10 10 10 13 13 13 15 15 15 10 10 10 11 11 11 15 15 15 10 10 11 11 13 13 9 9 9 14 14 14 16 16 16 9 9 9 12 12 12 16 16 16 9 9 12 12 14 14 5 5 5 9 9 9 22 22 22 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 11 11 11 11 11 11 17 17 17 17 17 17 20 20 20 20 12 12 12 12 12 12 18 18 18 18 18 18 21 21 21 21 15 15 15 15 20 20 20 20 16 16 16 16 21 21 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 9 12 22 9 12 22 19 30 31 19 30 31 3 7 3 7 10 11 23 10 11 23 19 32 33 19 32 33 4 8 4 8 1 9 1 9 3 5 3 5 2 10 2 10 4 6 4 6 12 14 16 12 14 16 12 14 16 5 12 22 5 12 22 5 12 22 24 25 26 24 25 26 24 25 26 1 7 1 7 1 7 6 11 23 6 11 23 6 11 23 27 28 29 27 28 29 27 28 29 2 8 2 8 2 8 6 10 23 6 10 23 6 10 23 18 34 35 18 34 35 18 34 35 17 34 35 17 34 35 17 34 35 171.1873 64.7372 -61.9209 20.2063 -86.2438 147.0982 -83.3669 156.0 40.8194 69.3886 -51.2445 -166.4251 165.9349 -19.8921 15.0303 -170.7967 -171.2019 -64.7581 61.9035 -20.2163 86.2275 -147.1108 83.36 -40.8266 -156.0069 -69.3994 166.414 51.2337 -165.9155 19.9152 -15.0064 170.8243 -170.3403 9.3696 4.1656 -176.1244 178.8423 4.447 4.2506 -170.1447 170.2778 -9.4119 -4.2012 176.1091 -178.8337 -4.4419 -4.2685 170.1232 0.0104 -115.8982 119.0908 115.9228 0.0142 -124.9967 -119.0685 125.0229 0.0119 -122.4617 -0.0103 112.9796 118.8952 -118.6534 -5.6636 -5.4685 116.9828 -130.0273 71.6336 -169.8097 -48.7066 173.6434 -67.7999 53.3031 -56.9511 61.6056 -177.2913 -85.8 94.5101 171.537 -8.1529 44.0271 -135.6628 122.4359 -0.0103 -113.0035 -118.9246 118.6291 5.6359 5.4409 -117.0054 130.0014 -71.6384 48.7029 169.8074 -173.6456 -53.3043 67.8002 56.948 177.2893 -61.6062 85.8705 -94.4613 -171.4645 8.2037 -43.9558 135.7124 0.0166 121.7036 -124.6803 -121.6766 0.0104 113.6265 124.7107 -113.6022 0.0138 65.8844 -171.4612 -57.7715 -174.7989 -52.1444 61.5453 -56.6177 66.0367 179.7265 -65.8754 171.4701 57.7808 56.6266 -66.0279 -179.7172 174.8072 52.1527 -61.5366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 11725 LenP2D= 39162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.43D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00403 0.00423 0.00525 0.00545 0.00582 0.00743 0.00833 0.01186 0.01311 0.01351 0.01393 0.01403 0.01443 0.01622 0.02545 0.02613 0.02904 0.03045 0.03391 0.03697 0.03843 0.04068 0.04274 0.04498 0.04690 0.04888 0.05534 0.05552 0.05561 0.05758 0.05825 0.05826 0.05962 0.06089 0.06603 0.06977 0.07318 0.07890 0.08098 0.08290 0.08469 0.08648 0.09395 0.09408 0.10889 0.12722 0.13788 0.14324 0.15724 0.15908 0.15935 0.16000 0.16000 0.16000 0.16009 0.16047 0.16068 0.18086 0.20428 0.22386 0.22870 0.23715 0.23950 0.24714 0.24990 0.24998 0.25081 0.25936 0.27045 0.28151 0.28583 0.28982 0.29113 0.30541 0.30831 0.30910 0.31624 0.31739 0.31823 0.31879 0.32105 0.32532 0.32560 0.32650 0.32751 0.32966 0.33185 0.33192 0.33738 0.33770 0.34168 0.34208 0.34677 0.38522 0.38881 0.41283 0.41601 0.42076 0.42542 0.42641 0.42664 0.84099 0.97185 0.98670 1.00248 RFO step: Lambda=-9.50401425D-06. 1 2 3 0.00212836 0.00000455 0.00000000 0.00000566 0.00000391 0.00000391 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 2.37797 2.37797 2.38845 2.38845 2.76075 2.80712 2.61800 2.76091 2.80725 2.61801 2.64512 2.69290 1.93813 2.64518 2.69296 1.93814 3.09036 2.96923 2.90791 2.90136 2.96936 2.90788 2.90131 3.00211 2.09006 2.09004 2.08283 2.08912 2.08434 2.08285 2.08433 2.08911 2.92529 2.08428 2.09274 2.92531 2.09276 2.08430 2.09404 2.08696 2.04167 2.17065 2.05506 2.04175 2.17061 2.05514 2.25494 2.03536 1.98882 2.25498 2.03534 1.98881 1.55590 2.01829 1.99458 1.99025 2.01801 1.87730 1.55596 2.01803 1.99469 1.99029 2.01801 1.87735 2.05892 2.00455 1.89893 1.58573 1.95110 1.94916 2.05894 2.00442 1.89891 1.58559 1.95123 1.94930 1.92384 1.91659 1.95366 1.87969 1.90578 1.88236 1.92368 1.95368 1.91671 1.90575 1.87968 1.88242 2.11207 2.14325 2.02782 2.11205 2.14329 2.02779 1.96878 1.88224 1.87227 1.90838 1.93697 1.89289 1.96914 1.87227 1.88204 1.93693 1.90832 1.89282 2.00239 1.89282 1.90219 1.89266 1.90230 1.86685 2.16543 2.09249 2.02499 2.16546 2.09245 2.02499 3.08040 1.24185 -0.95719 0.13367 -1.70488 2.37926 -1.51940 2.65456 0.61884 1.44061 -0.66861 -2.70433 3.07033 -0.09700 0.12497 -3.04237 -3.08048 -1.24218 0.95693 -0.13300 1.70529 -2.37878 1.51857 -0.61984 -2.65539 -1.44211 2.70266 0.66712 -3.07042 0.09715 -0.12432 3.04325 -3.00244 0.12846 0.03565 -3.11663 3.07270 -0.04429 0.03235 -3.08464 3.00217 -0.12889 -0.03594 3.11619 -3.07277 0.04400 -0.03241 3.08437 0.00046 -2.03114 2.05806 2.03204 0.00044 -2.19355 -2.05709 2.19450 0.00051 -2.07628 -0.00046 1.98605 2.14999 -2.05737 -0.07086 -0.03987 2.03596 -2.26072 1.23656 -2.97845 -0.88826 3.00458 -1.21044 0.87976 -1.01621 1.05196 -3.14103 -1.45803 1.69446 3.05478 -0.07591 0.80815 -2.32255 2.07514 -0.00046 -1.98708 -2.15140 2.05620 0.06958 0.03857 -2.03702 2.25954 -1.23632 0.88836 2.97872 -3.00429 -0.87961 1.21076 1.01642 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2.08994 2.08992 2.08277 2.08923 2.08429 2.08279 2.08428 2.08922 2.92499 2.08397 2.09307 2.92501 2.09309 2.08398 2.09395 2.08727 2.04186 2.17069 2.05471 2.04195 2.17065 2.05480 2.25562 2.03493 1.98868 2.25566 2.03491 1.98867 1.55594 2.02001 1.99399 1.99012 2.01781 1.87666 1.55601 2.01975 1.99410 1.99015 2.01781 1.87670 2.05912 2.00519 1.89854 1.58569 1.95117 1.94872 2.05915 2.00506 1.89853 1.58554 1.95130 1.94885 1.92380 1.91606 1.95345 1.88009 1.90623 1.88231 1.92365 1.95347 1.91618 1.90621 1.88008 1.88236 2.11212 2.14337 2.02752 2.11211 2.14342 2.02749 1.96862 1.88193 1.87218 1.90844 1.93730 1.89305 1.96900 1.87219 1.88173 1.93723 1.90838 1.89298 2.00151 1.89263 1.90270 1.89248 1.90281 1.86714 2.16494 2.09326 2.02485 2.16497 2.09322 2.02486 3.07913 1.24006 -0.95856 0.13320 -1.70586 2.37870 -1.51935 2.65484 0.61913 1.43994 -0.66905 -2.70476 3.06364 -0.09592 0.11904 -3.04052 -3.07919 -1.24039 0.95830 -0.13247 1.70633 -2.37816 1.51849 -0.62016 -2.65569 -1.44153 2.70300 0.66748 -3.06372 0.09599 -0.11831 3.04139 -2.99620 0.12598 0.04327 -3.11773 3.08060 -0.04380 0.03892 -3.08549 2.99597 -0.12642 -0.04353 3.11727 -3.08071 0.04356 -0.03900 3.08527 0.00047 -2.03137 2.05774 2.03229 0.00045 -2.19362 -2.05674 2.19461 0.00054 -2.07708 -0.00047 1.98556 2.14729 -2.05928 -0.07326 -0.04137 2.03525 -2.26191 1.23468 -2.98018 -0.89054 3.00361 -1.21125 0.87839 -1.01809 1.05023 3.13988 -1.46452 1.69686 3.04870 -0.07310 0.80296 -2.31884 2.07592 -0.00047 -1.98659 -2.14870 2.05810 0.07197 0.04004 -2.03634 2.26072 -1.23439 0.89070 2.98051 -3.00328 -0.87818 1.21162 1.01835 -3.13974 -1.04993 1.46534 -1.69584 -3.04774 0.07427 -0.80191 2.32009 0.00057 2.12300 -2.17186 -2.12194 0.00048 1.98881 2.17302 -1.98774 0.00059 1.03303 -3.13254 -1.10557 3.12682 -1.03875 0.98822 -1.06854 1.04907 3.07604 -1.03255 3.13293 1.10598 1.06924 -1.04846 -3.07541 -3.12629 1.03920 -0.98775 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000543 0.000110 0.009725 0.002129 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.966957e-05 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 13 13 13 14 14 14 17 17 17 18 18 18 19 19 15 16 20 21 11 17 20 12 18 21 15 20 36 16 21 37 10 11 13 15 12 14 16 12 22 23 24 25 26 27 28 29 19 30 31 19 32 33 34 35 1.2584 1.2584 1.2639 1.2639 1.4609 1.4855 1.3854 1.461 1.4855 1.3854 1.3997 1.425 1.0256 1.3998 1.4251 1.0256 1.6354 1.5713 1.5388 1.5353 1.5713 1.5388 1.5353 1.5886 1.106 1.106 1.1022 1.1055 1.103 1.1022 1.103 1.1055 1.548 1.103 1.1074 1.548 1.1074 1.103 1.1081 1.1044 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 11 11 17 12 12 18 15 15 20 16 16 21 10 10 10 11 11 13 9 9 9 12 12 14 5 5 5 9 9 12 6 6 6 10 10 11 9 9 9 24 24 25 10 10 10 27 27 28 1 1 7 2 2 8 5 5 5 19 19 30 6 6 6 19 19 32 17 17 17 18 18 34 3 3 5 4 4 6 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 17 20 20 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0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 17 17 17 20 20 20 11 11 11 20 20 20 11 11 17 17 18 18 18 21 21 21 12 12 12 21 21 21 12 12 18 18 20 20 36 36 15 15 36 36 21 21 37 37 16 16 37 37 11 11 11 13 13 13 15 15 15 10 10 10 13 13 13 15 15 15 10 10 10 11 11 11 15 15 15 10 10 11 11 13 13 9 9 9 14 14 14 16 16 16 9 9 9 12 12 12 16 16 16 9 9 12 12 14 14 5 5 5 9 9 9 22 22 22 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 11 11 11 11 11 11 17 17 17 17 17 17 20 20 20 20 12 12 12 12 12 12 18 18 18 18 18 18 21 21 21 21 15 15 15 15 20 20 20 20 16 16 16 16 21 21 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 9 12 22 9 12 22 19 30 31 19 30 31 3 7 3 7 10 11 23 10 11 23 19 32 33 19 32 33 4 8 4 8 1 9 1 9 3 5 3 5 2 10 2 10 4 6 4 6 12 14 16 12 14 16 12 14 16 5 12 22 5 12 22 5 12 22 24 25 26 24 25 26 24 25 26 1 7 1 7 1 7 6 11 23 6 11 23 6 11 23 27 28 29 27 28 29 27 28 29 2 8 2 8 2 8 6 10 23 6 10 23 6 10 23 18 34 35 18 34 35 18 34 35 17 34 35 17 34 35 17 34 176.4941 71.153 -54.8429 7.6586 -97.6825 136.3216 -87.055 152.0953 35.4571 82.5411 -38.3086 -154.9468 175.9172 -5.558 7.1603 -174.3148 -176.4982 -71.1719 54.8281 -7.6205 97.7058 -136.2942 87.0075 -35.5143 -152.1424 -82.627 154.8511 38.2231 -175.9222 5.5662 -7.1228 174.3656 -172.0272 7.3605 2.0425 -178.5698 176.0529 -2.5377 1.8538 -176.7368 172.0117 -7.3846 -2.0593 178.5445 -176.057 2.521 -1.8567 176.7213 0.0264 -116.3755 117.9183 116.4271 0.0253 -125.6809 -117.8624 125.7357 0.0295 -118.9621 -0.0261 113.7925 123.1856 -117.8784 -4.0599 -2.2841 116.6518 -129.5296 70.8498 -170.6526 -50.8933 172.1496 -69.3529 50.4065 -58.2245 60.2731 180.0324 -83.5392 97.0852 175.0262 -4.3495 46.3034 -133.0723 118.8965 -0.0261 -113.851 -123.2659 117.8114 3.9865 2.2097 -116.7129 129.4622 -70.8361 50.8994 170.6683 -172.1332 -50.3977 69.3712 58.2368 -180.0276 -60.2588 83.5892 -97.0263 -174.9682 4.4162 -46.2399 133.1446 0.0322 121.6148 -124.4608 -121.5554 0.0272 113.9516 124.5259 -113.8915 0.0329 59.0094 -179.6048 -63.4979 179.0008 -59.6134 56.4935 -61.4011 59.9847 176.0915 -58.9832 179.626 63.5206 61.4397 -59.9511 -176.0566 -178.9708 59.6384 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-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 = -0.0001|-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 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 0 276.16349999999983 AuxInfo=1/0/N:13,14,19,17,18,11,12,15,16,20,21,9,10,7,8,5,6,1,2,3,4/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:8.3,9.3,10.3,11.3,18.1,19.1,20.1,21.1/rA:37O1O1O1O1NNNNCCCCCCC3C3CCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s5s9;s6s10s11;s9;s10;s1s7s9;s2s8s10;s5;s6;s17s18;s3s5s7;s4s6s8;s11;s12;s13;s13;s13;s14;s14;s14;s17;s17;s18;s18;s19;s19;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.257420 0.000000 4.542122 5.867991 0.000000 5.865546 4.542106 4.232854 0.000000 4.115426 5.158528 2.315570 4.233677 0.000000 5.157268 4.115199 4.233936 2.315579 2.968029 0.000000 2.259399 4.074547 2.287931 4.489772 2.423438 4.042163 0.000000 4.072360 2.259423 4.490841 2.287943 4.042509 2.423416 3.526745 0.000000 2.431247 3.326308 4.189476 4.923633 2.590022 3.376552 2.508307 3.444896 0.000000 3.325746 2.431257 4.924316 4.189414 3.376792 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0.24620 0.51563 0.27329 0.50541 0.22981 0.51563 0.27331 0.51054 0.24619 0.50404 0.24915 0.51310 0.29221 0.51310 0.29221 0.50404 0.24914 0.50893 0.27622 0.50242 0.20684 0.47679 0.16757 0.47679 0.16757 -1.6773 -0.0033 6.7579 6.9629 -135.8098 -128.7683 -117.1564 -0.0136 -3.2958 -0.0084 -8.5649 -1.5235 10.0884 -0.0136 -3.2958 -0.0084 -61.1108 0.1425 -24.1795 14.4929 -0.2999 53.1972 17.3531 0.0470 4.3596 0.1748 -2733.4657 -1768.9427 -1112.5625 -0.7071 -19.4817 -2.2433 -0.4257 -90.9261 -0.2372 -819.7681 -693.9938 -485.9863 0.3304 -48.2518 -0.7185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.16349999999983 AuxInfo=1/0/N:13,14,19,17,18,11,12,15,16,20,21,9,10,7,8,5,6,1,2,3,4/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:8.3,9.3,10.3,11.3,18.1,19.1,20.1,21.1/rA:37O1O1O1O1NNNNCCCCCCC3C3CCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s5s9;s6s10s11;s9;s10;s1s7s9;s2s8s10;s5;s6;s17s18;s3s5s7;s4s6s8;s11;s12;s13;s13;s13;s14;s14;s14;s17;s17;s18;s18;s19;s19;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.242758 0.000000 4.634032 6.054959 0.000000 6.051240 4.634041 4.676800 0.000000 4.173192 5.153620 2.340646 4.319020 0.000000 5.151522 4.173252 4.318308 2.340667 2.816496 0.000000 2.314687 4.162578 2.328802 4.760121 2.383755 4.007729 0.000000 4.159817 2.314704 4.762304 2.328806 4.009322 2.383791 3.687526 0.000000 2.456394 3.367298 4.256109 5.075288 2.599257 3.370615 2.492625 3.498838 0.000000 3.366773 2.456399 5.076148 4.256166 3.371044 2.599409 3.499311 2.492603 1.635350 0.000000 3.808069 4.433525 3.685725 4.584229 1.460925 2.570751 2.838862 3.730800 1.571251 2.250926 0.000000 4.432826 3.808087 4.584118 3.685806 2.570784 1.461013 3.730404 2.838892 2.251040 1.571316 1.588646 0.000000 2.883808 4.235025 5.419751 6.576487 3.733272 4.721965 3.619019 4.902714 1.538800 2.687023 2.608856 3.394405 0.000000 4.235051 2.883445 6.576973 5.420688 4.721698 3.733999 4.903156 3.619500 2.686784 1.538783 3.393626 2.608932 2.966687 0.000000 1.258370 3.314474 3.659227 5.189498 2.922339 4.086115 1.399736 3.555475 1.535335 2.663943 2.629181 3.393411 2.480093 3.840505 0.000000 3.313240 1.258367 5.192106 3.659280 4.087772 2.922434 3.556905 1.399768 2.664014 1.535308 3.393897 2.629213 3.840362 2.480100 2.898199 0.000000 5.656338 6.360876 2.801679 4.477717 1.485466 3.090380 3.744363 4.862460 3.948710 4.456178 2.511965 3.232888 4.978469 5.702577 4.405037 5.193148 0.000000 6.359121 5.656503 4.476187 2.801812 3.090189 1.485534 4.860712 3.744542 4.456051 3.948956 3.233135 2.512160 5.703230 4.979118 5.191733 4.405248 2.607193 0.000000 6.373362 6.374784 3.405596 3.407170 2.526913 2.527277 4.458338 4.459876 4.691648 4.692006 3.330614 3.330678 5.934629 5.934872 5.145017 5.146246 1.547998 1.548009 0.000000 3.665597 5.061420 1.263915 4.375084 1.385386 3.533121 1.425022 3.983867 2.994595 3.886613 2.517683 3.506913 4.194377 5.359822 2.551714 4.170541 2.458067 3.977259 3.246600 0.000000 5.058343 3.665647 4.375481 1.263914 3.533915 1.385392 3.982301 1.425056 3.885908 2.994660 3.507038 2.517739 5.359522 4.195183 4.168384 2.551796 3.978523 2.458191 3.247881 3.751628 0.000000 4.522660 5.315460 4.374716 5.512953 2.097386 3.343108 3.715732 4.762194 2.232100 2.985808 1.106013 2.246149 2.637183 3.753111 3.432344 4.330411 2.731100 3.706104 3.760910 3.300422 4.463183 0.000000 5.315504 4.522243 5.512468 4.374689 3.342812 2.097441 4.761999 3.715476 2.986490 2.232240 2.246240 1.106001 3.754970 2.637375 4.330490 3.432056 3.705184 2.731180 3.760511 4.462866 3.300338 2.405910 0.000000 2.606854 3.936925 6.094355 7.049499 4.631986 5.387018 4.032735 5.114699 2.180724 3.024352 3.552739 4.109755 1.102189 3.029969 2.701336 3.882829 5.959284 6.520656 6.832484 4.886948 5.826994 3.713159 4.500632 0.000000 3.105602 5.129928 5.235822 7.173671 3.752623 5.344806 3.614500 5.658942 2.177906 3.626550 2.934021 4.096231 1.105515 4.058927 2.713585 4.718478 4.956682 6.162815 6.132794 4.113799 6.017813 2.782394 4.485379 1.782647 0.000000 3.943801 4.749052 6.109125 6.886932 4.135357 4.815764 4.523610 5.331828 2.202863 2.895691 2.818982 3.373683 1.102988 2.760877 3.465920 4.274449 5.162165 5.682463 6.071213 4.878849 5.649013 2.512819 3.394082 1.797427 1.785030 0.000000 3.936981 2.606574 7.050114 6.095097 5.386687 4.632520 5.115255 4.033106 3.023825 2.180600 4.108850 3.552727 3.029208 1.102197 3.882973 2.701325 6.519992 5.959785 6.832648 5.827344 4.887567 4.498606 3.713363 2.684333 4.120263 3.003945 0.000000 4.749491 3.943549 6.886446 6.109966 4.814679 4.136015 5.331806 4.523987 2.895434 2.202863 3.372446 2.819014 2.761219 1.102983 4.274590 3.465922 5.680893 5.162759 6.070862 5.648508 4.879540 3.391574 2.513320 3.005301 3.780231 2.159585 1.797411 0.000000 5.129639 3.104758 7.174766 5.237724 5.345074 3.754031 5.659616 3.615477 3.626456 2.177973 4.095811 2.934341 4.059025 1.105510 4.718586 2.713584 6.162724 4.957940 6.133781 6.018612 4.115419 4.483842 2.782431 4.120912 5.141469 3.780144 1.782644 1.785058 0.000000 6.073906 7.141321 2.467382 5.139817 2.104099 4.082392 3.980781 5.646327 4.676868 5.383436 3.375577 4.277516 5.636364 6.682853 4.871809 6.028138 1.102955 3.541781 2.178028 2.584280 4.794401 3.541944 4.795365 6.603599 5.429846 5.919133 7.434515 6.664426 7.199501 0.000000 6.123425 6.810882 3.801133 5.222322 2.099986 3.482732 4.468461 5.484410 4.132277 4.642914 2.589649 3.325495 4.899009 5.667862 4.884198 5.639297 1.107430 2.893633 2.202339 3.319453 4.615691 2.353634 3.482665 5.957786 4.852292 4.864055 6.545564 5.437602 6.134513 1.793378 0.000000 6.810499 6.123320 5.221556 3.800838 3.483281 2.100052 5.483849 4.468329 4.643826 4.132751 3.326662 2.590168 5.669886 4.899593 5.639141 4.884233 2.893896 1.107440 2.202322 4.615355 3.319280 3.484656 2.353906 6.547532 6.136259 5.440488 5.958315 4.864840 4.852954 3.889376 2.741439 0.000000 7.138587 6.073524 5.137487 2.466685 4.081920 2.104013 5.643680 3.980305 5.382998 4.677030 4.277606 3.375801 6.683398 5.637446 6.025946 4.871562 3.541749 1.102962 2.177995 4.792477 2.583778 4.796301 3.542393 7.435032 7.199389 6.666193 6.604449 5.920381 5.431767 4.344742 3.889313 1.793350 0.000000 7.446342 7.447518 4.160753 4.162208 3.461439 3.461635 5.483048 5.484352 5.708230 5.708447 4.264266 4.264202 6.863775 6.863791 6.208238 6.209236 2.170252 2.170142 1.108116 4.191789 4.192841 4.502892 4.502270 7.810021 7.004579 6.912326 7.809995 6.911774 7.005239 2.491393 2.520853 2.520468 2.491375 0.000000 6.254331 6.256562 2.914785 2.917282 2.802650 2.803353 4.206440 4.208819 4.950110 4.950812 3.813066 3.813384 6.322529 6.323366 5.092875 5.094795 2.174481 2.174577 1.104369 3.033193 3.035213 4.454063 4.454030 7.126280 6.514701 6.622588 7.126999 6.622694 6.516591 2.477603 3.101917 3.101958 2.477496 1.778090 0.000000 2.513040 4.570833 2.476535 5.207812 3.279772 4.836994 1.025616 4.196577 3.420513 4.364185 3.862898 4.696199 4.427295 5.738450 2.073050 4.161624 4.519871 5.668011 5.161798 2.066204 4.594377 4.719982 5.751508 4.684395 4.339620 5.406077 5.831425 6.239181 6.475472 4.579197 5.327664 6.378725 6.360571 6.149878 4.734624 0.000000 4.567700 2.513040 5.210657 2.476519 4.838856 3.279795 4.196782 1.025617 4.363691 3.420481 4.696674 3.862929 5.737813 4.427788 4.160161 2.073065 5.670167 4.520037 5.163638 4.596346 2.066227 5.751788 4.719680 5.830568 6.474627 6.239000 4.684812 5.406475 4.340601 6.363870 6.379654 5.327400 4.578565 6.151516 4.737475 4.490879 0.000000 0.4517033 0.3517664 0.2891167 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= 236 236 237 238 238 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 11687 LenP2D= 38920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.60D-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= 235 236 236 237 237 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1023.11413509743 -1022.58504191004 0.529093187396 -1023.40781288427 -0.822770974235 -1023.63857172175 -0.230758837480 -1023.64893586199 -0.010364140234 -1023.65244017836 -0.003504316372 -1023.65297357136 -0.000533392998 -1023.65305355273 -0.000079981380 -1023.65306420705 -0.000010654311 -1023.65330160386 -0.000237396811 -1023.65330307327 -0.000001469411 -1023.65330304494 0.000000028325 -1023.65330361866 -0.000000573717 -1023.65330364441 -0.000000025746 -1023.65330364729 -0.000000002885 -1023.65330364743 -0.000000000144 -1023.65330364744 -0.000000000005 -1023.65330364744 -0.000000000004 -1023.65330365 18 1.019722166748e+03 -6.223703113272e+03 2.263812880803e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 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. -6.59888948e-01 -1.28203170e-03 2.65876757e+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 8 8 8 8 7 7 7 7 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 0.069264819 0.009314645 -0.022131601 0.069338663 -0.008879124 -0.022095841 -0.050838127 0.017432241 -0.040729191 -0.050707855 -0.017798857 -0.040737022 0.003795698 -0.012324078 -0.009359169 0.003725927 0.012346990 -0.009356377 -0.002248520 -0.006357354 0.012937427 -0.002293764 0.006345187 0.012913563 -0.003473697 0.014768568 0.001128679 -0.003347585 -0.014779431 0.001124514 -0.004425495 0.013554821 0.006656804 -0.004325648 -0.013573117 0.006659189 0.014927741 0.003313708 0.004034126 0.014943888 -0.003201290 0.004037464 -0.064302706 -0.002341522 0.006865868 -0.064315571 0.001891192 0.006876840 -0.004435060 0.019390069 -0.003632831 -0.004310309 -0.019441525 -0.003633996 -0.006829588 -0.000013118 -0.011587176 0.041495233 -0.008057393 0.039627096 0.041423530 0.008377318 0.039641228 0.001927440 -0.003606878 -0.006045348 0.001905931 0.003619556 -0.006047235 -0.000633770 -0.000063539 -0.001013214 -0.002653565 0.003283333 -0.000852634 -0.002526844 -0.001729662 0.004227712 -0.000636871 0.000063645 -0.001016873 -0.002536039 0.001716072 0.004222858 -0.002629158 -0.003304394 -0.000849274 0.004652296 -0.007496827 0.003032179 0.002952364 -0.000270555 -0.002105242 0.002950645 0.000287415 -0.002104788 0.004596954 0.007531196 0.003031917 0.001338876 0.000004255 0.003340729 0.001421529 0.000007314 0.007566248 -0.001584763 -0.003030261 0.007688944 -0.001606600 0.003021399 0.007684425 0.069338663 0.018729543 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1023.67440995147 -1023.67486431944 -0.000454367968 -1023.67485790002 0.000006419423 -1023.67486798805 -0.000010088032 -1023.67500008816 -0.000132100113 -1023.67500110454 -0.000001016377 -1023.67500162461 -0.000000520071 -1023.67500235841 -0.000000733800 -1023.67500265805 -0.000000299638 -1023.67500266341 -0.000000005360 -1023.67500266373 -0.000000000325 -1023.67500266368 0.000000000047 -1023.67500266374 -0.000000000059 -1023.67500266 13 1.019061779664e+03 -6.182537258222e+03 2.243547187314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 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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5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13254 0.85911 0.97646 0.86913 1.08819 1.05881 1.22259 0.25302 0.36611 0.38155 1.13254 0.85911 0.97646 0.86911 1.08736 1.05969 1.22254 0.25239 0.36661 0.38166 1.13252 0.85918 0.97285 0.85871 1.15483 1.06428 1.16142 0.33259 0.37373 0.35178 1.13252 0.85918 0.97285 0.85870 1.15562 1.06373 1.16117 0.33344 0.37300 0.35167 1.15914 0.83109 0.81440 0.72299 0.95370 1.15409 0.98931 0.09053 0.36801 0.07565 1.15914 0.83109 0.81439 0.72304 0.95408 1.15360 0.98936 0.09144 0.36712 0.07583 1.15919 0.83101 0.82959 0.73932 0.96717 1.13091 1.02214 0.03292 0.43282 0.24639 1.15919 0.83101 0.82958 0.73935 0.96744 1.13053 1.02222 0.03377 0.43195 0.24650 1.17439 0.81377 0.72587 0.56201 0.86039 0.83395 0.87342 0.00301 0.01945 -0.03615 1.17439 0.81377 0.72587 0.56202 0.86059 0.83369 0.87346 0.00218 0.02021 -0.03594 1.17438 0.81396 0.72986 0.58859 0.83234 0.86093 0.89252 0.04413 0.08914 0.17833 1.17438 0.81396 0.72987 0.58851 0.83279 0.86050 0.89246 0.04430 0.08885 0.17835 1.17421 0.81424 0.72485 0.73661 0.91622 0.91397 0.89369 0.20151 0.20955 0.17971 1.17421 0.81424 0.72485 0.73663 0.91586 0.91444 0.89359 0.20095 0.21018 0.17964 1.17453 0.81389 0.79115 0.25362 0.84313 0.76385 0.87693 0.01745 0.17557 0.16721 1.17453 0.81389 0.79115 0.25360 0.84322 0.76393 0.87675 0.01736 0.17558 0.16721 1.17433 0.81422 0.73454 0.65370 0.77127 0.93603 0.92641 0.06119 0.13905 0.14150 1.17433 0.81422 0.73453 0.65369 0.77065 0.93650 0.92653 0.06064 0.13952 0.14159 1.17428 0.81424 0.72600 0.61696 0.89172 0.83678 0.93785 0.13901 0.01961 0.21804 1.17445 0.81438 0.79202 0.13848 0.84818 0.80452 0.85455 0.08458 0.15226 0.15216 1.17445 0.81438 0.79203 0.13845 0.84799 0.80470 0.85454 0.08501 0.15194 0.15208 0.51741 0.19564 0.51742 0.19567 0.50517 0.22712 0.50817 0.25525 0.51275 0.28236 0.50516 0.22715 0.51275 0.28239 0.50817 0.25523 0.50837 0.23399 0.51503 0.29249 0.51503 0.29248 0.50835 0.23401 0.50987 0.27715 0.50835 0.21613 0.48096 0.15852 0.48096 0.15853 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 O O O O N N N N 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 -0.207504 -0.207467 -0.261874 -0.261886 -0.158924 -0.159097 -0.391450 -0.391548 0.169896 0.169754 -0.204181 -0.203946 -0.764567 -0.764584 0.122670 0.122780 -0.352222 -0.352189 -0.374484 0.184409 0.184435 0.286949 0.286909 0.267713 0.236583 0.204893 0.267692 0.204857 0.236597 0.257640 0.192479 0.192497 0.257637 0.212984 0.275513 0.360520 0.360515 0.00000 -7.95244232e-01 -1.49778256e-03 2.98020645e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0213 -0.0038 7.5749 7.8400 -137.5832 -130.1527 -118.1294 -0.0110 -3.2278 -0.0100 -8.9614 -1.5309 10.4924 -0.0110 -3.2278 -0.0100 -68.5601 0.2269 -18.4841 20.1924 -0.3519 57.9424 15.2305 0.0548 13.5096 0.1634 -2799.2595 -1915.0473 -1106.2368 -0.1739 -13.6779 -2.0611 -0.6939 -87.4922 -0.3408 -866.1947 -704.2210 -512.2984 0.4623 -64.9708 -0.6514 0 -1023.6750027 8.305E-9 2.718E-4 -6.6626095,-1.1382131,7.8008226,-0.0082073,-2.3998222,-0.0074664 C01 [X(C13H16N4O4)] -0.7952442 -0.0014978 2.9802064 @ 0.000163054 0.000429290 0.000144319 0.000165635 -0.000430434 0.000146810 -0.000315797 -0.000487511 -0.000162217 -0.000318742 0.000489299 -0.000163327 -0.000003513 0.000025041 -0.000372459 -0.000004078 -0.000020737 -0.000376570 -0.000062847 -0.000118600 0.000582131 -0.000063086 0.000119373 0.000581956 -0.000157437 -0.000162574 -0.000016183 -0.000165142 0.000162399 -0.000020961 -0.000048779 0.000062792 -0.000095417 -0.000047103 -0.000064863 -0.000093129 0.000293809 0.000244875 0.000078733 0.000295752 -0.000243390 0.000078992 -0.000211614 -0.000877423 -0.000602018 -0.000216602 0.000877191 -0.000603389 -0.000021059 -0.000062896 -0.000133995 -0.000021348 0.000062594 -0.000134617 -0.000014052 0.000001200 -0.000041167 0.000382273 0.000929710 0.000696594 0.000387198 -0.000939171 0.000702503 -0.000043691 -0.000000215 -0.000063782 -0.000044792 0.000000747 -0.000063369 -0.000028052 -0.000037196 -0.000027041 -0.000071546 0.000033049 -0.000026895 -0.000055369 0.000026563 -0.000022495 -0.000027899 0.000035829 -0.000026115 -0.000056539 -0.000027597 -0.000021512 -0.000071905 -0.000034301 -0.000026702 0.000088680 -0.000070483 0.000033199 0.000052508 0.000015330 0.000129790 0.000050112 -0.000013242 0.000131333 0.000088125 0.000073392 0.000034397 0.000040018 0.000001817 0.000012818 -0.000005993 0.000000500 -0.000136353 0.000035447 -0.000012017 -0.000062313 0.000034376 0.000011654 -0.000061551 276.16349999999983 AuxInfo=1/0/N:13,14,19,17,18,11,12,15,16,20,21,9,10,7,8,5,6,1,2,3,4/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:8.3,9.3,10.3,11.3,18.1,19.1,20.1,21.1/rA:37O1O1O1O1NNNNCCCCCCC3C3CCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s5s9;s6s10s11;s9;s10;s1s7s9;s2s8s10;s5;s6;s17s18;s3s5s7;s4s6s8;s11;s12;s13;s13;s13;s14;s14;s14;s17;s17;s18;s18;s19;s19;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000275232 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H16N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.16349999999983 0 1 AuxInfo=1/0/N:13,14,19,17,18,11,12,15,16,20,21,9,10,7,8,5,6,1,2,3,4/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:8.3,9.3,10.3,11.3,18.1,19.1,20.1,21.1/rA:37O1O1O1O1NNNNCCCCCCC3C3CCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s5s9;s6s10s11;s9;s10;s1s7s9;s2s8s10;s5;s6;s17s18;s3s5s7;s4s6s8;s11;s12;s13;s13;s13;s14;s14;s14;s17;s17;s18;s18;s19;s19;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32125.inp" -scrdir="/scratch/" chk=000275232-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 000275232 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 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000947 0.000282 0.016081 0.004050 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.184999e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1896.2533188689 242 568 242 77 77 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 37 37 37 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 0 276.16349999999983 AuxInfo=1/0/N:13,14,19,17,18,11,12,15,16,20,21,9,10,7,8,5,6,1,2,3,4/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:8.3,9.3,10.3,11.3,18.1,19.1,20.1,21.1/rA:37O1O1O1O1NNNNCCCCCCC3C3CCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s5s9;s6s10s11;s9;s10;s1s7s9;s2s8s10;s5;s6;s17s18;s3s5s7;s4s6s8;s11;s12;s13;s13;s13;s14;s14;s14;s17;s17;s18;s18;s19;s19;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.242758 0.000000 4.634032 6.054959 0.000000 6.051239 4.634040 4.676799 0.000000 4.173192 5.153620 2.340645 4.319020 0.000000 5.151522 4.173252 4.318308 2.340667 2.816496 0.000000 2.314687 4.162578 2.328802 4.760121 2.383754 4.007729 0.000000 4.159817 2.314705 4.762304 2.328805 4.009322 2.383792 3.687526 0.000000 2.456394 3.367298 4.256109 5.075287 2.599257 3.370615 2.492626 3.498839 0.000000 3.366773 2.456399 5.076148 4.256166 3.371044 2.599410 3.499312 2.492604 1.635350 0.000000 3.808068 4.433526 3.685725 4.584228 1.460925 2.570751 2.838862 3.730800 1.571251 2.250926 0.000000 4.432826 3.808087 4.584118 3.685806 2.570784 1.461013 3.730404 2.838892 2.251040 1.571316 1.588646 0.000000 2.883807 4.235025 5.419750 6.576486 3.733271 4.721964 3.619018 4.902714 1.538800 2.687023 2.608856 3.394405 0.000000 4.235051 2.883445 6.576973 5.420688 4.721698 3.733999 4.903156 3.619501 2.686784 1.538782 3.393626 2.608932 2.966687 0.000000 1.258370 3.314475 3.659226 5.189498 2.922339 4.086115 1.399735 3.555476 1.535335 2.663944 2.629181 3.393411 2.480093 3.840505 0.000000 3.313240 1.258368 5.192106 3.659279 4.087772 2.922434 3.556905 1.399768 2.664013 1.535308 3.393897 2.629212 3.840361 2.480100 2.898200 0.000000 5.656337 6.360876 2.801679 4.477717 1.485466 3.090380 3.744363 4.862460 3.948711 4.456178 2.511965 3.232888 4.978469 5.702577 4.405036 5.193148 0.000000 6.359120 5.656503 4.476186 2.801812 3.090189 1.485533 4.860711 3.744542 4.456051 3.948956 3.233135 2.512160 5.703230 4.979118 5.191733 4.405247 2.607193 0.000000 6.373362 6.374784 3.405596 3.407170 2.526913 2.527277 4.458338 4.459876 4.691649 4.692006 3.330614 3.330678 5.934629 5.934872 5.145017 5.146246 1.547998 1.548008 0.000000 3.665597 5.061420 1.263915 4.375083 1.385385 3.533121 1.425022 3.983868 2.994596 3.886614 2.517683 3.506913 4.194377 5.359822 2.551714 4.170541 2.458067 3.977258 3.246600 0.000000 5.058342 3.665648 4.375480 1.263913 3.533915 1.385392 3.982301 1.425055 3.885907 2.994661 3.507038 2.517739 5.359521 4.195184 4.168384 2.551796 3.978523 2.458191 3.247881 3.751628 0.000000 4.522660 5.315460 4.374716 5.512953 2.097387 3.343108 3.715732 4.762195 2.232100 2.985809 1.106013 2.246149 2.637182 3.753111 3.432344 4.330410 2.731100 3.706105 3.760910 3.300422 4.463183 0.000000 5.315504 4.522243 5.512468 4.374688 3.342812 2.097441 4.761999 3.715475 2.986489 2.232239 2.246240 1.106001 3.754969 2.637374 4.330490 3.432055 3.705184 2.731180 3.760511 4.462866 3.300338 2.405911 0.000000 2.606854 3.936925 6.094356 7.049499 4.631987 5.387019 4.032735 5.114700 2.180724 3.024352 3.552740 4.109755 1.102189 3.029969 2.701337 3.882830 5.959285 6.520656 6.832485 4.886949 5.826995 3.713159 4.500632 0.000000 3.105602 5.129929 5.235823 7.173670 3.752623 5.344807 3.614500 5.658943 2.177907 3.626551 2.934021 4.096232 1.105515 4.058927 2.713585 4.718478 4.956682 6.162815 6.132795 4.113800 6.017813 2.782394 4.485379 1.782647 0.000000 3.943801 4.749052 6.109125 6.886931 4.135357 4.815764 4.523611 5.331829 2.202864 2.895691 2.818982 3.373683 1.102988 2.760877 3.465921 4.274449 5.162166 5.682463 6.071213 4.878850 5.649013 2.512818 3.394082 1.797427 1.785030 0.000000 3.936981 2.606573 7.050114 6.095096 5.386687 4.632520 5.115255 4.033106 3.023825 2.180599 4.108849 3.552727 3.029208 1.102198 3.882973 2.701325 6.519992 5.959785 6.832648 5.827345 4.887567 4.498606 3.713363 2.684333 4.120263 3.003945 0.000000 4.749491 3.943549 6.886446 6.109965 4.814679 4.136015 5.331806 4.523987 2.895434 2.202862 3.372446 2.819014 2.761220 1.102982 4.274590 3.465922 5.680893 5.162759 6.070862 5.648508 4.879540 3.391574 2.513319 3.005301 3.780232 2.159585 1.797411 0.000000 5.129639 3.104758 7.174766 5.237723 5.345074 3.754031 5.659616 3.615477 3.626455 2.177973 4.095811 2.934341 4.059025 1.105510 4.718586 2.713584 6.162724 4.957940 6.133781 6.018612 4.115418 4.483842 2.782430 4.120912 5.141469 3.780144 1.782644 1.785057 0.000000 6.073905 7.141321 2.467383 5.139816 2.104098 4.082391 3.980780 5.646327 4.676868 5.383436 3.375577 4.277516 5.636363 6.682853 4.871808 6.028137 1.102955 3.541781 2.178028 2.584280 4.794401 3.541944 4.795365 6.603599 5.429846 5.919133 7.434514 6.664426 7.199500 0.000000 6.123425 6.810882 3.801133 5.222322 2.099987 3.482731 4.468461 5.484410 4.132278 4.642914 2.589649 3.325495 4.899008 5.667861 4.884198 5.639296 1.107431 2.893633 2.202339 3.319454 4.615691 2.353634 3.482665 5.957786 4.852292 4.864055 6.545564 5.437602 6.134512 1.793379 0.000000 6.810498 6.123320 5.221556 3.800837 3.483281 2.100052 5.483849 4.468329 4.643826 4.132751 3.326662 2.590168 5.669886 4.899593 5.639141 4.884233 2.893896 1.107440 2.202322 4.615355 3.319280 3.484656 2.353907 6.547532 6.136259 5.440488 5.958315 4.864839 4.852953 3.889376 2.741439 0.000000 7.138586 6.073524 5.137486 2.466685 4.081921 2.104013 5.643680 3.980305 5.382998 4.677030 4.277606 3.375801 6.683398 5.637446 6.025946 4.871561 3.541749 1.102962 2.177995 4.792477 2.583777 4.796302 3.542393 7.435032 7.199389 6.666193 6.604449 5.920380 5.431767 4.344742 3.889313 1.793350 0.000000 7.446342 7.447519 4.160754 4.162208 3.461440 3.461635 5.483048 5.484353 5.708231 5.708448 4.264267 4.264202 6.863775 6.863791 6.208238 6.209236 2.170253 2.170142 1.108116 4.191789 4.192841 4.502893 4.502271 7.810021 7.004579 6.912327 7.809995 6.911774 7.005239 2.491393 2.520854 2.520469 2.491375 0.000000 6.254331 6.256563 2.914785 2.917282 2.802650 2.803352 4.206440 4.208819 4.950110 4.950813 3.813066 3.813384 6.322528 6.323366 5.092875 5.094795 2.174480 2.174577 1.104369 3.033193 3.035213 4.454063 4.454029 7.126280 6.514701 6.622588 7.126999 6.622693 6.516591 2.477603 3.101916 3.101958 2.477496 1.778090 0.000000 2.513040 4.570833 2.476535 5.207812 3.279771 4.836994 1.025616 4.196577 3.420513 4.364186 3.862899 4.696200 4.427295 5.738451 2.073049 4.161624 4.519872 5.668011 5.161798 2.066204 4.594378 4.719983 5.751508 4.684395 4.339620 5.406077 5.831425 6.239181 6.475472 4.579197 5.327664 6.378725 6.360571 6.149879 4.734625 0.000000 4.567700 2.513040 5.210657 2.476519 4.838856 3.279795 4.196783 1.025617 4.363691 3.420482 4.696674 3.862929 5.737812 4.427788 4.160161 2.073065 5.670167 4.520037 5.163638 4.596346 2.066227 5.751788 4.719680 5.830568 6.474628 6.239000 4.684812 5.406475 4.340601 6.363870 6.379654 5.327400 4.578565 6.151516 4.737475 4.490879 0.000000 C13H16N4O4 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 0 276.16349999999983 AuxInfo=1/0/N:13,14,19,17,18,11,12,15,16,20,21,9,10,7,8,5,6,1,2,3,4/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:8.3,9.3,10.3,11.3,18.1,19.1,20.1,21.1/rA:37O1O1O1O1NNNNCCCCCCC3C3CCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s5s9;s6s10s11;s9;s10;s1s7s9;s2s8s10;s5;s6;s17s18;s3s5s7;s4s6s8;s11;s12;s13;s13;s13;s14;s14;s14;s17;s17;s18;s18;s19;s19;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4517033 0.3517664 0.2891167 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= 12561 NPrTT= 64750 LenC2= 11687 LenP2D= 38920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.60D-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= 235 236 237 237 237 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1023.11447776573 -1022.32802573025 0.786452035486 -1023.20126581624 -0.873240085992 -1023.66929018528 -0.468024369035 -1023.66924223375 0.000047951522 -1023.66232174181 0.006920491940 -1023.67455924949 -0.012237507675 -1023.67490946941 -0.000350219926 -1023.67491656501 -0.000007095597 -1023.67503749086 -0.000120925848 -1023.67503958809 -0.000002097236 -1023.67503836364 0.000001224458 -1023.67503988384 -0.000001520206 -1023.67503994830 -0.000000064455 -1023.67503994989 -0.000000001597 -1023.67503995021 -0.000000000318 -1023.67503995025 -0.000000000032 -1023.67503995023 0.000000000016 -1023.67503995 18 1.019061569453e+03 -6.182537275024e+03 2.243547346752e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197620 IEndB= 197620 NGot= 402653184 MDV= 402531011 LenX= 402531011 LenY= 402472006 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652568 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= 860000000 NMat= 114 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 3.52D+02 9.93D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 2.35D+02 2.57D+00. 111 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 3.75D-01 6.65D-02. 111 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 2.98D-04 1.55D-03. 85 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 8.95D-08 2.88D-05. 11 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 1.10D-11 2.97D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 3.43D-15 4.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 543 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.304 0.016 143.248 -1.558 -0.013 153.766 400.595 0.043 229.308 -5.838 -0.044 302.712 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6164.100S 2018-04-26T06:19:40.000+02:00 -18.76352 -18.76351 -18.75269 -18.75268 -14.05837 -14.05836 -14.05798 -14.05797 -10.04920 -10.04918 -10.03083 -10.03079 -9.97849 -9.97845 -9.96635 -9.96633 -9.95590 -9.95589 -9.91737 -9.91280 -9.91278 -0.99434 -0.99013 -0.97306 -0.97008 -0.90763 -0.88348 -0.86223 -0.85479 -0.81259 -0.73071 -0.71516 -0.69353 -0.66556 -0.64043 -0.63234 -0.61890 -0.60914 -0.56761 -0.56337 -0.54776 -0.51902 -0.49343 -0.48274 -0.48090 -0.46564 -0.43776 -0.43325 -0.43153 -0.42517 -0.41965 -0.40644 -0.39907 -0.39377 -0.38637 -0.38573 -0.37376 -0.37354 -0.37237 -0.36345 -0.36213 -0.36004 -0.35299 -0.34056 -0.33616 -0.32949 -0.32406 -0.31320 -0.29997 -0.25766 -0.24861 -0.24655 -0.24462 -0.23081 -0.22960 -0.22036 -0.21976 -0.07660 -0.07652 -0.00682 -0.00160 0.01920 0.04396 0.05367 0.05369 0.06670 0.07089 0.08003 0.08137 0.09045 0.09655 0.09857 0.09869 0.10472 0.11845 0.11887 0.12560 0.12994 0.13505 0.13781 0.14080 0.15114 0.15508 0.16160 0.17228 0.17778 0.18242 0.19065 0.19139 0.19920 0.19974 0.20810 0.21755 0.22061 0.22706 0.23479 0.24504 0.25929 0.26107 0.26472 0.27027 0.27863 0.28363 0.29817 0.30127 0.31061 0.31416 0.32786 0.32866 0.34200 0.35233 0.35908 0.36238 0.36523 0.37602 0.38919 0.39003 0.40605 0.41015 0.41067 0.42279 0.42847 0.43478 0.44107 0.46358 0.46521 0.47658 0.47810 0.48602 0.49355 0.50115 0.51408 0.51810 0.53374 0.54932 0.55771 0.56672 0.57414 0.60261 0.60508 0.61189 0.63679 0.65155 0.65825 0.66714 0.70037 0.71721 0.74307 0.74524 0.75467 0.78301 0.78887 0.80085 0.81071 0.82042 0.83556 0.84055 0.86102 0.86900 0.87792 0.87816 0.89017 0.90959 0.91294 0.91666 0.92830 0.95578 0.95798 0.97243 0.98135 0.99118 1.02335 1.03729 1.04215 1.07760 1.07978 1.10185 1.10754 1.11397 1.11698 1.13825 1.13961 1.15176 1.18832 1.19410 1.23206 1.23988 1.24683 1.28918 1.33678 1.34393 1.41141 1.44431 1.48779 1.54427 1.55599 1.68615 1.69531 1.71205 1.72789 1.81308 22.31538 22.38336 22.39938 22.47094 22.51267 22.52934 22.57045 22.57878 22.61833 22.64189 22.65249 22.67241 22.73672 31.44344 31.47340 31.50470 31.55058 41.53335 41.54825 41.55324 41.59582 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 O O O O N N N N 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 -0.207529 -0.207490 -0.261864 -0.261877 -0.158916 -0.159090 -0.391398 -0.391491 0.169905 0.169746 -0.204236 -0.204032 -0.764592 -0.764611 0.122704 0.122810 -0.352314 -0.352269 -0.374382 0.184421 0.184454 0.286964 0.286935 0.267713 0.236587 0.204902 0.267692 0.204868 0.236603 0.257664 0.192492 0.192505 0.257658 0.212972 0.275500 0.360500 0.360493 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 O O O O N N N N C C C C C C C C C C C C C -0.207529 -0.207490 -0.261864 -0.261877 -0.158916 -0.159090 -0.030897 -0.030998 0.169905 0.169746 0.082728 0.082903 -0.055389 -0.055447 0.122704 0.122810 0.097842 0.097895 0.114090 0.184421 0.184454 0.00000 6.35916720e-01 -1.10987374e-03 3.01831129e+00 2.01304453e+02 1.60746668e-02 1.43247933e+02 -1.55799296e+00 -1.29770846e-02 1.53766259e+02 -12.6765 -0.0008 0.0003 0.0009 9.6608 11.0597 15.1254 53.4373 72.0279 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.3809 53.4161 72.0099 130.3694 146.3777 164.1914 167.4543 185.1747 221.6206 229.6568 246.3334 266.2238 273.5109 293.3857 300.9937 335.3726 336.8851 346.9085 371.5891 379.3728 389.8886 397.9966 442.3253 463.8735 515.6377 526.6842 577.6993 588.8176 607.0608 646.7551 656.1941 682.6324 685.1070 702.7093 704.7516 737.6380 743.4875 770.8967 773.6631 815.8140 837.8873 862.3854 869.7568 881.7442 895.3792 949.5695 952.0960 966.5282 1022.0251 1048.9680 1079.8570 1086.8868 1101.5853 1111.0230 1151.7169 1155.3449 1169.6219 1175.0096 1193.6512 1200.1905 1224.4659 1238.5066 1245.0238 1266.5933 1276.3740 1290.3713 1313.9068 1331.9871 1339.3641 1347.7284 1358.3449 1362.3860 1371.0417 1372.0648 1383.5920 1397.4463 1419.8781 1433.9984 1454.0748 1456.6003 1456.8843 1460.9832 1465.2708 1478.2527 1489.5120 1612.1684 1632.7104 1642.6571 1655.2983 2991.4606 2994.6646 2995.1441 2997.0962 2999.8289 3000.6449 3010.6992 3068.2509 3080.0267 3080.0373 3085.9242 3086.8896 3107.9457 3114.6274 3516.2937 3516.8133 8.1991 10.1889 5.5547 12.0666 9.5582 7.2329 3.4199 3.0520 1.0504 1.6682 3.1126 4.5867 2.0667 2.6639 5.7960 5.2687 1.9125 4.7380 7.2573 2.1714 5.8510 6.3607 7.5463 7.2513 4.5349 2.0981 4.7454 4.5051 5.1912 3.1095 2.6100 3.1185 5.1868 7.0185 7.7427 2.0529 3.0956 3.4729 1.7876 4.3346 1.8219 2.9995 2.6095 2.7442 2.0718 1.8288 2.4920 2.1357 2.3098 2.8662 2.4872 2.2744 1.9807 2.5157 5.4110 2.1593 4.1675 3.2216 2.7850 1.7454 1.4293 2.7350 2.3394 1.4759 2.4341 2.3250 1.7633 2.1176 1.4554 1.8963 1.4651 1.3952 1.6350 1.7278 1.2224 1.2034 2.3804 2.6520 1.1494 1.1398 1.0558 1.0977 1.0721 1.0528 1.0567 10.0643 10.7418 4.9794 5.0660 1.0370 1.0630 1.0382 1.0707 1.0783 1.0663 1.0863 1.0971 1.0996 1.0995 1.1018 1.0969 1.1005 1.1005 1.0764 1.0764 0.0007 0.0171 0.0170 0.1208 0.1207 0.1149 0.0565 0.0617 0.0304 0.0518 0.1113 0.1915 0.0911 0.1351 0.3094 0.3491 0.1279 0.3359 0.5904 0.1841 0.5240 0.5936 0.8699 0.9193 0.7104 0.3429 0.9331 0.9203 1.1271 0.7663 0.6621 0.8562 1.4344 2.0420 2.2658 0.6581 1.0082 1.2160 0.6304 1.6997 0.7536 1.3143 1.1631 1.2570 0.9786 0.9716 1.3309 1.1755 1.4215 1.8581 1.7088 1.5830 1.4161 1.8296 4.2288 1.6982 3.3591 2.6207 2.3379 1.4813 1.2626 2.4717 2.1365 1.3950 2.3364 2.2809 1.7935 2.2136 1.5382 2.0294 1.5927 1.5258 1.8108 1.9164 1.3787 1.3847 2.8275 3.2131 1.4318 1.4248 1.3203 1.3804 1.3562 1.3555 1.3813 15.4118 16.8712 7.9163 8.1785 5.4676 5.6165 5.4876 5.6667 5.7173 5.6568 5.8012 6.0852 6.1459 6.1453 6.1817 6.1582 6.2628 6.2899 7.8418 7.8439 0.3385 0.0455 0.2950 0.1260 10.3802 1.3383 2.2082 3.5696 0.0775 0.0323 1.4122 1.5148 0.8546 2.0600 5.0147 1.9605 4.7984 17.3500 5.9235 17.2373 35.1172 0.1542 0.5873 3.0277 0.4347 5.3648 4.4859 3.5361 3.0446 2.0700 22.2693 1.1015 0.6257 1.7923 16.0790 78.4818 11.5957 91.2816 31.3343 2.4945 0.0070 6.4153 1.5812 5.9092 7.4916 2.3337 6.9058 9.3439 0.0216 2.5118 10.5269 11.0896 3.1707 7.1594 11.2254 4.6139 0.3085 3.6911 6.9052 97.7174 4.0546 3.2824 7.5719 1.3520 343.5480 7.5136 93.8777 83.3743 11.1477 37.2689 18.6709 18.4134 2.1896 1.5367 3.4916 41.1063 27.1299 265.1254 11.4817 94.8625 31.9284 24.7554 4.0818 5.0027 25.6611 85.3179 343.4456 118.7546 681.3555 5.1544 26.8327 10.4134 1.7578 15.7176 48.1560 78.6112 24.4057 9.2836 22.4590 8.7688 15.5870 0.0301 14.2249 24.5770 96.0248 8 8 8 8 7 7 7 7 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 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