Gaussian 09 GINC-KIMIK2069 CBGUSER 000206511 EM64L-G09RevD.01 14-Nov-2017 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 242.1686999999999 0 1 AuxInfo=1/0/N:10,11,7,8,19,17,18,15,16,12,6,14,13,9,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,18.1,19.1/rA:40O1O1NNNCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s1s4s6;s7;s8;s5;s2s4s12;s5;s14;s14;s15;s16;s17s18;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s4;s12;s12;s5;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12968.inp" -scrdir="/scratch/" chk=000206511.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 000206511 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 18 19 9 13 6 7 8 9 13 32 12 14 35 9 20 21 10 22 23 11 24 25 26 27 28 29 30 31 13 33 34 15 16 17 36 18 37 19 38 19 39 40 1.2063 1.2058 1.4932 1.5011 1.5042 1.4271 1.423 1.0341 1.4771 1.4303 1.0311 1.5333 1.1144 1.1166 1.5283 1.1148 1.1116 1.5279 1.1144 1.1115 1.0962 1.0976 1.0964 1.0964 1.0976 1.0963 1.538 1.114 1.119 1.4085 1.4131 1.396 1.0866 1.3931 1.0874 1.3972 1.0896 1.4003 1.0901 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 9 9 13 12 12 14 3 3 3 9 9 20 3 3 3 10 10 22 3 3 3 11 11 24 1 1 4 7 7 7 26 26 27 8 8 8 29 29 30 5 5 5 13 13 33 2 2 4 5 5 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 7 8 8 13 32 32 14 35 35 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 4 6 6 26 27 28 27 28 28 29 30 31 30 31 31 13 33 34 33 34 34 4 12 12 15 16 16 17 36 36 18 37 37 19 38 38 19 39 39 18 40 40 111.3889 110.3991 111.7357 126.1122 115.4311 118.2407 118.0077 110.7242 113.3974 111.1075 114.1697 110.092 107.9509 107.4544 105.7238 110.3337 107.6963 112.7105 109.1493 110.2737 106.52 109.8976 108.3742 112.6849 109.0594 110.2835 106.4109 123.5767 121.6969 114.6808 110.8364 111.2385 112.2664 107.5975 107.5016 107.1757 110.7518 111.2746 112.2228 107.5851 107.687 107.1012 111.8083 110.4619 107.5226 112.4879 108.2715 105.9687 124.0018 122.6263 113.3373 121.7474 118.19 119.8087 119.6146 120.4384 119.9415 119.605 120.4234 119.9715 120.7086 119.4721 119.8192 120.6722 119.5656 119.7616 119.5876 120.2909 120.1215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 13 13 32 32 9 9 32 32 14 14 14 35 35 35 12 12 35 35 3 3 20 20 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 5 5 33 33 34 34 5 5 16 16 5 5 15 15 14 14 36 36 14 14 37 37 15 15 38 38 16 16 39 39 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 13 13 13 13 12 12 12 12 12 12 14 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 9 20 21 9 20 21 10 22 23 10 22 23 11 24 25 11 24 25 1 6 1 6 2 12 2 12 13 33 34 13 33 34 15 16 15 16 1 4 1 4 1 4 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 2 4 2 4 2 4 17 36 17 36 18 37 18 37 19 38 19 38 19 39 19 39 18 40 18 40 17 40 17 40 -155.7206 81.9118 -36.8028 79.5303 -42.8372 -161.5519 72.3557 -168.6026 -51.4025 -163.648 -44.6063 72.5938 -161.2483 -42.1598 75.3243 74.201 -166.7106 -49.2264 0.4817 178.0578 175.0158 -7.4081 -2.3271 179.7681 -176.7235 5.3717 87.1497 -38.9377 -154.135 -45.8611 -171.9486 72.8541 32.9931 -152.8095 164.8181 -20.9844 -146.5543 35.8192 -20.6521 161.7214 92.9562 -84.6704 172.9996 53.3316 -66.7663 54.8456 -64.8224 175.0797 -61.8438 178.4882 58.3903 172.3412 52.7213 -67.2766 53.6737 -65.9462 174.0559 -62.8366 177.5436 57.5457 25.3785 -156.6839 150.3497 -31.7128 -92.8911 85.0464 173.5619 -5.5811 -0.5436 -179.6867 -173.615 6.2715 0.6986 -179.4148 0.1917 -179.7598 179.3391 -0.6124 -0.5035 179.799 179.6094 -0.0881 0.0072 179.9417 179.9586 -0.107 0.1511 -179.7835 179.848 -0.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 240 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 40 40 40 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= 12246 NPrTT= 61887 LenC2= 10678 LenP2D= 33524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 8.58D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00210 0.00249 0.00301 0.00383 0.00496 0.00549 0.00712 0.01005 0.01220 0.01325 0.01352 0.01881 0.01974 0.02007 0.02053 0.02093 0.02115 0.02128 0.02138 0.02143 0.02200 0.03242 0.03573 0.04290 0.04419 0.04623 0.05188 0.05351 0.05401 0.05442 0.05475 0.05638 0.05650 0.06110 0.06462 0.07621 0.09302 0.09442 0.09689 0.10007 0.12559 0.12870 0.13111 0.14835 0.15360 0.15614 0.15762 0.15924 0.15998 0.16001 0.16005 0.16008 0.16033 0.16065 0.16095 0.16262 0.17239 0.18612 0.19418 0.20967 0.21449 0.21988 0.22027 0.22604 0.23471 0.23869 0.24388 0.24477 0.24992 0.25090 0.25902 0.27119 0.28916 0.29642 0.29806 0.30509 0.31674 0.31930 0.32114 0.32157 0.32237 0.32432 0.32629 0.32806 0.33035 0.33510 0.33929 0.33954 0.34082 0.34118 0.34308 0.34408 0.34811 0.34877 0.35044 0.35262 0.35343 0.35673 0.37510 0.38976 0.40772 0.41314 0.41425 0.42022 0.43063 0.43821 0.45464 0.45869 0.46223 0.48109 0.71726 0.98143 4.73443 RFO step: Lambda=-1.21642515D-06. 1 2 3 0.00211691 0.00000265 0.00000000 0.00000141 0.00000090 0.00000090 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.36492 2.37387 2.81134 2.82654 2.83513 2.66380 2.64636 1.97766 2.72780 2.63419 1.93527 2.92954 2.09759 2.08931 2.90881 2.08607 2.10851 2.90773 2.09071 2.10811 2.08844 2.08671 2.08831 2.08805 2.08843 2.08667 2.91678 2.10809 2.10713 2.69739 2.69931 2.66817 2.06989 2.65890 2.07336 2.66977 2.07231 2.67855 2.07184 2.06885 1.97932 1.93831 1.97578 2.26138 1.90289 2.11860 2.16632 2.00888 2.10799 1.95946 1.98252 1.91552 1.87634 1.85882 1.86470 1.97215 1.87482 1.93216 1.89713 1.92190 1.86138 1.97867 1.86963 1.92905 1.89866 1.92251 1.86054 2.21827 2.14088 1.92365 1.92057 1.93072 1.96141 1.89042 1.87279 1.88558 1.91827 1.93323 1.96332 1.88653 1.87473 1.88519 1.90239 1.95911 1.96096 1.89318 1.89219 1.85364 2.18663 2.13005 1.96648 2.12673 2.08910 2.06736 2.09929 2.10051 2.08339 2.10366 2.08289 2.09664 2.11307 2.07839 2.09173 2.11033 2.07984 2.09301 2.07267 2.10597 2.10455 -2.53060 1.61904 -0.46691 1.50446 -0.62908 -2.71503 1.27195 -2.91898 -0.89303 -2.78244 -0.69019 1.33577 -2.76174 -0.66714 1.35322 1.27143 -2.91716 -0.89680 -0.00468 3.10738 3.10956 -0.06157 0.00173 3.13534 -3.10957 0.02404 3.13444 1.03671 -1.05109 -0.00801 -2.10575 2.08964 0.00644 -3.13356 -3.13424 0.00894 -2.86560 0.30397 -0.67287 2.49670 1.32067 -1.79295 3.11981 1.03161 -1.07753 1.04041 -1.04779 3.12626 -0.99278 -3.08098 1.09307 3.08370 1.00022 -1.11151 1.00570 -1.07778 3.09368 -1.02771 -3.11119 1.06027 0.01128 -3.12262 2.14919 -0.98471 -2.12828 1.02101 -3.13949 0.00333 0.00054 -3.13983 3.13987 -0.00137 -0.00018 -3.14143 -0.00035 3.14130 3.14003 -0.00151 -0.00037 3.14145 3.14087 -0.00049 -0.00021 3.14104 3.14133 -0.00061 0.00057 -3.14068 -3.14126 0.00068 0.00074 0.00016 0.00014 -0.00005 0.00009 -0.00017 0.00002 0.00022 0.00018 -0.00017 0.00011 0.00046 0.00016 -0.00017 -0.00002 0.00002 -0.00001 -0.00001 -0.00005 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00003 0.00004 -0.00022 0.00000 -0.00003 -0.00011 0.00002 0.00001 0.00010 -0.00006 0.00004 0.00005 0.00002 0.00005 0.00002 0.00001 0.00006 0.00006 -0.00010 -0.00005 -0.00004 0.00009 -0.00023 0.00013 0.00010 0.00035 -0.00032 0.00010 0.00007 -0.00021 0.00000 0.00000 0.00005 -0.00007 -0.00008 0.00007 0.00002 0.00006 0.00004 -0.00004 -0.00004 -0.00003 0.00001 -0.00030 -0.00008 0.00039 -0.00003 -0.00006 0.00003 0.00004 0.00001 0.00002 -0.00004 -0.00006 0.00001 0.00003 0.00001 0.00005 -0.00029 0.00006 0.00000 0.00006 0.00016 0.00002 -0.00006 -0.00002 0.00009 -0.00010 0.00003 0.00007 -0.00003 -0.00002 0.00005 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00012 0.00000 0.00014 0.00016 0.00003 0.00018 0.00005 -0.00001 0.00001 0.00010 0.00004 0.00006 -0.00001 0.00000 0.00002 -0.00006 -0.00005 -0.00003 0.00008 0.00000 0.00017 0.00009 -0.00011 0.00019 -0.00021 0.00009 -0.00003 0.00005 -0.00003 -0.00003 0.00005 -0.00002 -0.00003 -0.00004 -0.00004 -0.00005 0.00015 0.00023 0.00003 0.00011 -0.00004 0.00004 0.00002 0.00003 0.00003 0.00001 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00004 0.00001 -0.00003 -0.00001 -0.00004 -0.00001 0.00001 -0.00002 0.00013 -0.00016 0.00007 -0.00022 0.00021 -0.00008 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00006 0.00006 -0.00012 -0.00005 -0.00003 -0.00013 -0.00015 0.00017 0.00004 -0.00009 -0.00004 -0.00004 -0.00002 -0.00001 0.00000 0.00009 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00010 -0.00004 0.00006 -0.00010 -0.00005 0.00006 0.00003 0.00002 0.00002 0.00002 0.00001 0.00005 0.00000 0.00001 0.00000 0.00025 0.00007 -0.00005 0.00020 -0.00014 0.00019 0.00013 -0.00032 0.00005 -0.00007 -0.00013 -0.00004 0.00002 0.00019 0.00002 0.00003 -0.00007 0.00012 -0.00009 0.00001 -0.00006 0.00006 0.00007 0.00004 -0.00010 0.00000 0.00002 -0.00009 0.00007 0.00003 0.00000 -0.00011 0.00000 0.00006 0.00002 0.00010 -0.00010 -0.00013 0.00010 0.00004 -0.00001 -0.00010 0.00004 0.00002 0.00002 -0.00003 0.00006 -0.00001 -0.00009 0.00010 -0.00010 0.00001 0.00009 -0.00002 0.00009 -0.00007 -0.00005 0.00002 0.00003 -0.00003 0.00001 0.00002 0.00000 -0.00003 0.00004 0.00001 -0.00003 0.00002 0.00048 0.00055 0.00044 0.00016 0.00024 0.00013 0.00014 0.00032 0.00030 0.00056 0.00073 0.00072 0.00006 0.00011 0.00019 -0.00022 -0.00017 -0.00009 -0.00028 -0.00028 0.00016 0.00016 0.00046 0.00105 -0.00004 0.00055 0.00310 0.00312 0.00301 -0.00256 -0.00254 -0.00266 -0.00318 -0.00298 0.00280 0.00299 0.00007 0.00007 -0.00002 -0.00002 0.00019 0.00019 -0.00049 -0.00052 -0.00047 -0.00062 -0.00064 -0.00059 -0.00065 -0.00067 -0.00062 -0.00058 -0.00071 -0.00054 -0.00065 -0.00078 -0.00061 -0.00062 -0.00074 -0.00057 0.00328 0.00271 0.00328 0.00271 0.00334 0.00277 0.00020 -0.00021 0.00001 -0.00041 -0.00025 -0.00025 -0.00006 -0.00006 0.00001 0.00001 0.00042 0.00042 0.00009 0.00003 0.00009 0.00003 0.00002 0.00006 0.00002 0.00006 -0.00007 -0.00011 -0.00001 -0.00005 0.00005 -0.00001 -0.00006 -0.00004 -0.00009 -0.00004 0.00004 0.00000 0.00008 0.00000 0.00001 0.00006 0.00003 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00007 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00001 -0.00002 0.00011 0.00001 0.00001 -0.00009 0.00005 -0.00003 0.00001 -0.00006 0.00001 0.00001 0.00002 0.00003 0.00001 -0.00004 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00005 -0.00002 0.00000 0.00001 -0.00008 0.00000 0.00003 0.00000 0.00001 0.00004 0.00001 0.00007 -0.00003 0.00000 -0.00006 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00002 -0.00002 -0.00004 0.00006 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00002 0.00001 -0.00002 0.00094 0.00095 0.00101 0.00089 0.00091 0.00096 -0.00024 -0.00031 -0.00031 -0.00020 -0.00026 -0.00026 -0.00001 -0.00003 0.00000 -0.00009 -0.00011 -0.00008 -0.00016 -0.00006 -0.00002 0.00009 -0.00036 0.00001 -0.00052 -0.00015 -0.00001 -0.00006 -0.00010 -0.00035 -0.00040 -0.00044 0.00014 0.00024 0.00051 0.00061 -0.00041 -0.00051 -0.00044 -0.00054 -0.00054 -0.00064 -0.00015 -0.00010 -0.00015 -0.00011 -0.00005 -0.00010 -0.00009 -0.00004 -0.00008 0.00020 0.00025 0.00018 0.00017 0.00022 0.00015 0.00021 0.00026 0.00019 -0.00006 -0.00041 0.00003 -0.00033 0.00001 -0.00034 0.00012 0.00013 0.00002 0.00003 -0.00009 -0.00002 0.00000 0.00007 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 0.00005 -0.00011 -0.00003 -0.00003 0.00000 -0.00002 0.00001 0.00006 0.00003 -0.00003 -0.00006 0.00003 -0.00001 0.00000 0.00001 -0.00021 -0.00010 0.00001 -0.00013 -0.00007 0.00017 0.00005 -0.00004 -0.00001 -0.00006 -0.00002 -0.00001 0.00001 0.00011 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00014 -0.00007 0.00007 -0.00012 -0.00004 0.00006 0.00004 0.00002 0.00001 0.00003 0.00000 0.00003 0.00000 0.00001 0.00007 0.00025 0.00006 -0.00003 0.00018 -0.00013 0.00015 0.00015 -0.00033 0.00003 -0.00009 -0.00002 -0.00004 0.00002 0.00010 0.00007 0.00000 -0.00006 0.00006 -0.00008 0.00001 -0.00004 0.00010 0.00008 0.00000 -0.00013 0.00001 0.00002 -0.00008 0.00006 -0.00001 0.00000 -0.00006 -0.00002 0.00006 0.00003 0.00002 -0.00009 -0.00009 0.00010 0.00005 0.00002 -0.00009 0.00011 -0.00001 0.00002 -0.00009 0.00007 -0.00001 -0.00008 0.00010 -0.00013 0.00002 0.00011 -0.00003 0.00005 -0.00001 -0.00005 0.00003 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00003 -0.00002 -0.00001 0.00142 0.00151 0.00145 0.00106 0.00115 0.00109 -0.00010 0.00001 -0.00001 0.00036 0.00047 0.00045 0.00005 0.00009 0.00019 -0.00032 -0.00028 -0.00018 -0.00045 -0.00034 0.00014 0.00025 0.00010 0.00106 -0.00056 0.00040 0.00310 0.00307 0.00291 -0.00291 -0.00294 -0.00310 -0.00303 -0.00274 0.00330 0.00360 -0.00034 -0.00044 -0.00046 -0.00056 -0.00035 -0.00045 -0.00065 -0.00062 -0.00061 -0.00073 -0.00070 -0.00070 -0.00073 -0.00070 -0.00070 -0.00038 -0.00046 -0.00036 -0.00048 -0.00056 -0.00046 -0.00041 -0.00049 -0.00039 0.00322 0.00229 0.00331 0.00238 0.00335 0.00243 0.00032 -0.00008 0.00003 -0.00037 -0.00034 -0.00027 -0.00006 0.00002 0.00001 -0.00001 0.00041 0.00039 0.00005 0.00008 -0.00002 0.00000 -0.00002 0.00005 0.00000 0.00007 -0.00001 -0.00008 -0.00004 -0.00011 2.36495 2.37386 2.81134 2.82656 2.83492 2.66370 2.64637 1.97753 2.72773 2.63435 1.93532 2.92950 2.09758 2.08925 2.90880 2.08607 2.10853 2.90783 2.09070 2.10813 2.08846 2.08672 2.08830 2.08803 2.08843 2.08670 2.91691 2.10801 2.10720 2.69727 2.69927 2.66823 2.06992 2.65892 2.07337 2.66981 2.07231 2.67857 2.07184 2.06886 1.97939 1.93855 1.97584 2.26135 1.90306 2.11846 2.16647 2.00903 2.10766 1.95949 1.98243 1.91550 1.87630 1.85884 1.86481 1.97222 1.87482 1.93210 1.89719 1.92183 1.86139 1.97863 1.86973 1.92913 1.89865 1.92238 1.86055 2.21829 2.14080 1.92371 1.92056 1.93072 1.96135 1.89040 1.87284 1.88561 1.91829 1.93313 1.96322 1.88663 1.87478 1.88521 1.90230 1.95922 1.96094 1.89320 1.89209 1.85371 2.18662 2.12997 1.96658 2.12659 2.08912 2.06747 2.09926 2.10055 2.08338 2.10361 2.08292 2.09666 2.11303 2.07840 2.09175 2.11031 2.07984 2.09304 2.07269 2.10595 2.10454 -2.52918 1.62055 -0.46546 1.50552 -0.62794 -2.71394 1.27184 -2.91897 -0.89304 -2.78208 -0.68972 1.33622 -2.76169 -0.66705 1.35340 1.27111 -2.91743 -0.89698 -0.00513 3.10704 3.10970 -0.06132 0.00184 3.13640 -3.11012 0.02444 3.13754 1.03977 -1.04818 -0.01093 -2.10869 2.08654 0.00341 -3.13629 -3.13094 0.01254 -2.86594 0.30353 -0.67333 2.49614 1.32032 -1.79340 3.11917 1.03100 -1.07814 1.03969 -1.04849 3.12556 -0.99351 -3.08168 1.09237 3.08331 0.99975 -1.11187 1.00522 -1.07834 3.09322 -1.02812 -3.11168 1.05989 0.01449 -3.12033 2.15250 -0.98232 -2.12493 1.02344 -3.13917 0.00325 0.00056 -3.14020 3.13953 -0.00164 -0.00024 -3.14141 -0.00034 3.14129 3.14044 -0.00112 -0.00032 3.14153 3.14085 -0.00049 -0.00023 3.14109 3.14133 -0.00054 0.00056 -3.14076 -3.14130 0.00057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000737 0.000112 0.008430 0.002117 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.172896e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 18 19 9 13 6 7 8 9 13 32 12 14 35 9 20 21 10 22 23 11 24 25 26 27 28 29 30 31 13 33 34 15 16 17 36 18 37 19 38 19 39 40 1.2515 1.2562 1.4877 1.4957 1.5003 1.4096 1.4004 1.0465 1.4435 1.394 1.0241 1.5502 1.11 1.1056 1.5393 1.1039 1.1158 1.5387 1.1064 1.1156 1.1052 1.1042 1.1051 1.105 1.1051 1.1042 1.5435 1.1156 1.115 1.4274 1.4284 1.4119 1.0953 1.407 1.0972 1.4128 1.0966 1.4174 1.0964 1.0948 -DE/DX = 0.0007|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 6 6 7 9 9 13 12 12 14 3 3 3 9 9 20 3 3 3 10 10 22 3 3 3 11 11 24 1 1 4 7 7 7 26 26 27 8 8 8 29 29 30 5 5 5 13 13 33 2 2 4 5 5 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 7 8 8 13 32 32 14 35 35 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 4 6 6 26 27 28 27 28 28 29 30 31 30 31 31 13 33 34 33 34 34 4 12 12 15 16 16 17 36 36 18 37 37 19 38 38 19 39 39 18 40 40 113.4067 111.0569 113.2038 129.5677 109.0274 121.3866 124.1208 115.1002 120.7789 112.2688 113.5898 109.7515 107.5064 106.5027 106.8397 112.9959 107.4195 110.7047 108.6978 110.117 106.6493 113.3694 107.1219 110.5265 108.7851 110.1518 106.6012 127.0973 122.6636 110.2169 110.0403 110.6221 112.3803 108.3132 107.3027 108.0359 109.9087 110.7658 112.4897 108.09 107.4141 108.0134 108.9989 112.2488 112.3545 108.4712 108.4142 106.2058 125.2844 122.0431 112.6709 121.8524 119.6965 118.451 120.2805 120.3501 119.3694 120.5306 119.3409 120.1286 121.0699 119.0827 119.8474 120.913 119.1662 119.9208 118.755 120.6631 120.5819 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-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 = 0.0|-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 = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 13 13 32 32 9 9 32 32 14 14 14 35 35 35 12 12 35 35 3 3 20 20 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 5 5 33 33 34 34 5 5 16 16 5 5 15 15 14 14 36 36 14 14 37 37 15 15 38 38 16 16 39 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 13 13 13 13 12 12 12 12 12 12 14 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 9 20 21 9 20 21 10 22 23 10 22 23 11 24 25 11 24 25 1 6 1 6 2 12 2 12 13 33 34 13 33 34 15 16 15 16 1 4 1 4 1 4 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 2 4 2 4 2 4 17 36 17 36 18 37 18 37 19 38 19 38 19 39 19 39 18 40 18 40 17 40 17 -144.9926 92.7642 -26.7518 86.1993 -36.0439 -155.5599 72.8773 -167.2454 -51.1667 -159.4221 -39.5448 76.5339 -158.236 -38.2242 77.5335 72.8475 -167.1407 -51.383 -0.2683 178.0398 178.1644 -3.5275 0.0993 179.6415 -178.165 1.3772 179.5901 59.3989 -60.2229 -0.4592 -120.6504 119.7278 0.3692 -179.5397 -179.5788 0.5122 -164.1867 17.4162 -38.5528 143.0502 75.6686 -102.7285 178.7522 59.107 -61.7377 59.6113 -60.0339 179.1215 -56.882 -176.5272 62.6281 176.6828 57.3081 -63.6846 57.6222 -61.7525 177.2548 -58.8833 -178.2581 60.7493 0.6462 -178.913 123.1397 -56.4195 -121.9413 58.4995 -179.8792 0.191 0.0308 -179.8989 179.9015 -0.0786 -0.0105 -179.9907 -0.0198 179.9833 179.9106 -0.0863 -0.0214 179.9919 179.9586 -0.0281 -0.012 179.9682 179.9849 -0.0348 0.0326 -179.9477 -179.9808 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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5.206466 6.390580 6.569138 7.532515 7.626416 3.283683 2.914989 3.554236 3.976085 2.713769 3.742714 4.449723 3.021765 3.486857 4.094944 2.718264 3.772397 0.000000 4.889526 3.171170 4.245143 2.685946 2.132491 4.793295 5.297616 4.384076 4.042476 5.492012 4.051504 1.115551 2.172067 2.862774 2.967778 4.197763 4.316501 5.230403 5.296155 5.592326 5.441148 5.367817 6.287889 4.145709 5.495714 6.456932 4.772143 5.769785 4.605272 3.028443 4.710089 2.545000 0.000000 4.901670 3.163853 4.406838 2.700367 2.133386 4.797097 5.179119 5.092311 4.057939 4.865161 4.989590 1.115046 2.170947 2.869324 2.974974 4.206690 4.326509 5.241560 5.307883 5.797358 5.094093 5.421440 6.206475 5.050336 6.178361 5.782812 4.003886 4.974970 5.798981 4.064486 5.415254 2.586071 1.783841 0.000000 5.169714 2.192433 6.302179 3.828668 1.024103 6.243258 7.449515 6.671654 4.930492 7.362355 6.721789 2.094429 2.439147 2.110194 3.393155 2.650366 4.570073 4.050549 4.848863 6.995665 6.701787 7.803084 8.344274 6.158414 7.740257 8.380004 6.669764 7.258701 7.226363 5.793487 7.465977 4.385119 2.862476 2.858544 0.000000 7.093217 5.021784 6.046463 4.802726 2.726966 6.806393 6.687114 6.324524 6.207945 6.505760 5.620260 2.637561 4.174120 2.194818 1.095337 3.453657 2.170320 3.918740 3.443654 7.732654 7.243625 6.545468 7.786513 6.347457 7.405943 7.247380 5.512437 6.915613 6.187993 4.533900 5.913797 4.477100 2.447612 2.449400 3.746834 0.000000 7.574924 4.560922 8.577973 6.220270 2.668761 8.647776 9.647578 8.858769 7.366333 9.473986 8.653330 4.112077 4.854459 2.186330 3.448483 1.097175 3.917257 2.175610 3.449864 9.412178 9.092259 9.874598 10.609553 8.369497 9.949003 10.420329 8.648667 9.442001 9.053523 7.626143 9.336349 6.653752 4.641872 4.649633 2.437877 4.364149 0.000000 9.539284 7.238429 8.419378 7.278869 4.630120 9.266355 8.922083 8.600035 8.686245 8.666587 7.671137 5.013011 6.552815 3.449811 2.168258 3.916677 1.096617 3.432873 2.177305 10.187510 9.681256 8.628397 10.033024 8.661657 9.641118 9.257979 7.614201 9.152174 8.092174 6.609474 7.826905 6.945406 4.822064 4.831462 5.525225 2.482167 5.013852 0.000000 9.909620 6.936389 10.386766 8.286276 4.603009 10.693792 11.308652 10.602628 9.552882 11.065848 10.102971 5.925909 7.011576 3.449481 3.919873 2.164565 3.432391 1.096372 2.182070 11.516727 11.133464 11.357750 12.350011 10.237415 11.707067 11.901277 10.113995 11.181995 10.444763 9.012523 10.646096 8.513266 6.230390 6.241984 4.747803 5.015105 2.492072 4.344320 0.000000 10.751784 8.021101 10.346694 8.733295 5.349416 10.976224 11.030709 10.519773 10.119206 10.753402 9.720104 6.288777 7.697944 3.955668 3.451965 3.449100 2.184519 2.187844 1.094790 11.868628 11.405533 10.860764 12.131000 10.383070 11.601611 11.433152 9.712098 11.085452 10.063544 8.623643 10.040096 8.654593 6.322917 6.335559 5.927375 4.346003 4.353583 2.516909 2.521306 0.000000 0.6010541 0.1472077 0.1298651 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= 226 226 226 226 226 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12246 NPrTT= 61887 LenC2= 10372 LenP2D= 32460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 8.83D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 224 225 225 225 225 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -859.203045498328 -859.072482138699 0.130563359629 -859.514939620345 -0.442457481647 -859.589501243890 -0.074561623544 -859.623945369765 -0.034444125875 -859.653244758965 -0.029299389199 -859.654945868345 -0.001701109380 -859.655060506696 -0.000114638352 -859.655067956123 -0.000007449426 -859.654872761590 0.000195194532 -859.654872222024 0.000000539566 -859.654873241007 -0.000001018982 -859.654873314425 -0.000000073418 -859.654873373214 -0.000000058789 -859.654873375237 -0.000000002024 -859.654873375291 -0.000000000054 -859.654873375321 -0.000000000030 -859.654873375 17 8.559745082651e+02 -4.824009037992e+03 1.697951871040e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 402653184 MDV= 37200393 LenX= 37200393 LenY= 37146128 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.76980577e+00 -1.09554884e+00 1.34930622e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014650905 0.047404275 -0.053232063 0.035550013 0.038274156 -0.050233708 -0.012264558 0.006697157 -0.005682857 -0.001853512 -0.004065371 0.006379718 -0.011554239 0.008657727 0.003476440 -0.002587394 -0.007981156 0.004866890 0.007568229 -0.002198760 0.008665920 0.010444063 -0.003778322 -0.002584354 -0.008750279 -0.040877808 0.040971207 -0.001943545 -0.003845107 0.001165479 0.001583903 0.002462333 0.004265217 0.008408881 -0.017276985 0.004031291 -0.041041496 -0.032344507 0.045230548 0.001466915 -0.014605795 -0.016952178 -0.003454443 -0.002019292 -0.000923918 -0.000349837 -0.000993077 -0.001650387 -0.005377770 0.000731980 0.008370427 0.008212825 0.006424116 -0.001705726 0.004730306 0.006535117 0.008489818 0.002802770 0.000343359 0.001534906 0.003741429 0.003455907 0.004467883 0.000715467 -0.000212632 -0.006877112 -0.001024862 0.003042926 -0.001930262 -0.003194190 -0.004148238 0.000995162 -0.003247223 -0.000387615 -0.001999793 -0.005374842 -0.002883141 0.001173763 0.004073214 -0.000309994 0.002923608 -0.001422008 -0.000714286 -0.005460175 0.000158848 0.005032827 0.003221148 0.004103254 -0.001913757 -0.002316750 -0.004160563 -0.001467122 0.003254114 -0.003314999 0.005528896 -0.002906703 0.002704070 0.001316105 -0.008585604 -0.002649662 0.005611621 0.001456985 0.000701031 -0.001459362 0.002882822 -0.003166730 -0.002550355 0.003264576 0.001917705 -0.001213788 -0.005833476 -0.002201923 0.000005000 0.004035859 0.003222000 0.002384925 -0.000841510 0.002178248 0.003338040 0.004592792 0.053232063 0.013416066 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -859.677208992264 -859.677231207265 -0.000022215001 -859.677231267657 -0.000000060392 -859.677231272868 -0.000000005210 -859.677231320195 -0.000000047327 -859.677231322783 -0.000000002588 -859.677231322874 -0.000000000091 -859.677231322884 -0.000000000010 -859.677231323 8 8.553975623157e+02 -4.755525132694e+03 1.663825040047e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 402653184 MDV= 37200393 LenX= 37200393 LenY= 37146128 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13255 0.85912 0.98143 0.85150 1.32630 0.99661 1.04541 0.42410 0.34198 0.21753 1.13255 0.85914 0.97954 0.85884 1.24933 0.99808 1.12112 0.38746 0.35144 0.26307 1.15943 0.83089 0.82612 0.77476 1.16527 0.92041 0.91259 0.42437 0.08468 0.09191 1.15919 0.83102 0.82989 0.73248 0.97451 1.11251 1.03022 0.08003 0.45638 0.19989 1.15901 0.83130 0.80799 0.72957 0.93241 1.21194 0.99980 0.09282 0.46423 0.19683 1.17430 0.81410 0.72984 0.67999 0.90143 0.95998 0.78995 0.16140 0.23952 0.02896 1.17435 0.81426 0.73380 0.61898 0.87040 0.83105 0.92057 0.14219 0.03791 0.17198 1.17436 0.81424 0.73331 0.62150 0.93041 0.79484 0.89381 0.19308 0.08172 0.09104 1.17459 0.81411 0.79541 0.24830 0.88251 0.73342 0.85058 0.08536 0.15121 0.05843 1.17425 0.81435 0.72584 0.68355 0.91591 0.87068 0.92231 0.20779 0.13297 0.21976 1.17424 0.81435 0.72609 0.68136 0.91447 0.92360 0.87072 0.20651 0.22624 0.12960 1.17423 0.81422 0.72627 0.68219 0.81290 0.94624 0.90776 0.08702 0.19569 0.15382 1.17456 0.81407 0.79059 0.25918 0.85063 0.73061 0.88978 0.07507 0.14963 0.05437 1.17442 0.81415 0.76983 0.28696 0.89032 0.79648 0.87900 -0.11323 0.15846 -0.11757 1.17431 0.81419 0.74539 0.52290 0.92556 0.82189 0.88945 0.13551 0.27885 0.05594 1.17433 0.81416 0.74584 0.53584 0.89280 0.81562 0.92180 0.07073 0.25986 0.19254 1.17443 0.81412 0.75472 0.52999 0.91236 0.76556 0.92091 -0.03042 0.23750 0.14443 1.17444 0.81416 0.75749 0.51109 0.92956 0.76444 0.90438 0.12490 0.23158 -0.01860 1.17437 0.81423 0.74965 0.52325 0.91237 0.79775 0.90679 0.08118 0.24080 0.07507 0.50744 0.24179 0.50909 0.24052 0.51721 0.27108 0.51304 0.28302 0.51585 0.25336 0.51241 0.27809 0.50844 0.26849 0.50922 0.26968 0.51187 0.27298 0.50817 0.26400 0.50958 0.27807 0.51194 0.27334 0.46463 0.16048 0.50690 0.26157 0.50687 0.25466 0.48340 0.17969 0.51936 0.25451 0.51516 0.26306 0.51715 0.26766 0.51665 0.26406 0.51623 0.26033 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 O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.176533 -0.200572 -0.190432 -0.406125 -0.425900 -0.479484 -0.315482 -0.328323 0.206078 -0.667404 -0.667186 -0.500338 0.211519 0.461183 -0.363984 -0.423503 -0.223588 -0.193425 -0.275450 0.250772 0.250389 0.211716 0.203940 0.230786 0.209503 0.223065 0.221100 0.215146 0.227824 0.212354 0.214724 0.374895 0.231532 0.238465 0.336915 0.226127 0.221774 0.215188 0.219290 0.223440 0.00000 -2.29717123e+00 -6.15508846e-01 1.90000920e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8388 -1.5645 4.8293 7.7371 -94.8175 -114.2696 -139.4640 5.4208 -6.8180 3.4969 21.3662 1.9141 -23.2803 5.4208 -6.8180 3.4969 8.6208 51.4828 290.4641 -4.8374 16.3525 40.4076 67.8362 -7.6044 45.0092 -16.6934 -7655.9486 -752.5709 -2823.4950 -96.6823 -873.6966 -231.6550 23.5104 -1052.8346 70.0038 -1536.3360 -1764.4563 -516.6423 0.7806 -322.2951 -64.2304 0 -859.6772313 8.369E-9 1.867E-4 15.8852182,1.4230992,-17.3083173,4.0302239,-5.0690425,2.5998453 C01 [X(C14H21N3O2)] -2.2971712 -0.6155088 1.9000092 @ 0.000177130 0.000154417 -0.000706276 0.000111584 -0.000296592 -0.000232727 -0.000383827 0.000181121 -0.000129087 0.000218654 -0.000100176 -0.000519313 0.000258773 0.000021611 -0.000125014 0.000004074 -0.000434255 0.000044116 0.000098400 -0.000032284 0.000103986 0.000056218 0.000037686 0.000045161 0.000206794 -0.000161190 0.000856619 0.000026742 -0.000032673 -0.000012277 -0.000034794 -0.000022518 0.000072981 -0.000439430 -0.000486611 0.000131392 0.000047160 0.000893197 0.000517550 -0.000148157 0.000009601 0.000077875 0.000028299 0.000025033 -0.000105717 0.000042660 -0.000061209 0.000063763 0.000002340 0.000015785 0.000000480 -0.000001795 0.000010117 -0.000093363 -0.000007881 0.000029641 0.000012555 -0.000174674 0.000087158 0.000042867 -0.000035614 0.000211858 -0.000040718 0.000015917 -0.000031676 0.000028606 0.000037853 0.000032333 -0.000052078 -0.000021831 0.000015069 0.000079984 -0.000018599 -0.000018951 0.000009879 -0.000031413 0.000011428 -0.000005714 0.000005458 0.000037889 0.000025562 0.000025195 0.000013326 0.000026495 -0.000014997 0.000004189 -0.000023674 0.000040777 0.000012456 -0.000050448 -0.000053685 -0.000002660 0.000023865 -0.000126620 -0.000256457 0.000113199 0.000031823 0.000077758 -0.000045052 0.000105927 0.000012627 -0.000017567 0.000036181 0.000078664 -0.000086066 -0.000102819 -0.000007267 -0.000005327 0.000007257 -0.000001076 -0.000044996 -0.000014609 -0.000020371 0.000013696 0.000011480 0.000021806 0.000000750 0.000014048 -0.000028804 0.000004035 242.1686999999999 AuxInfo=1/0/N:10,11,7,8,19,17,18,15,16,12,6,14,13,9,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,18.1,19.1/rA:40O1O1NNNCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s1s4s6;s7;s8;s5;s2s4s12;s5;s14;s14;s15;s16;s17s18;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s4;s12;s12;s5;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000206511 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H21N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.1686999999999 0 1 AuxInfo=1/0/N:10,11,7,8,19,17,18,15,16,12,6,14,13,9,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,18.1,19.1/rA:40O1O1NNNCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s1s4s6;s7;s8;s5;s2s4s12;s5;s14;s14;s15;s16;s17s18;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s4;s12;s12;s5;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14555.inp" -scrdir="/scratch/" chk=000206511-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 000206511 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000974 0.000200 0.118683 0.027414 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.555463e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1376.6253020468 232 540 232 71 71 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 40 40 40 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 0 242.1686999999999 AuxInfo=1/0/N:10,11,7,8,19,17,18,15,16,12,6,14,13,9,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,18.1,19.1/rA:40O1O1NNNCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s1s4s6;s7;s8;s5;s2s4s12;s5;s14;s14;s15;s16;s17s18;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s4;s12;s12;s5;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.019524 0.000000 3.684757 4.976177 0.000000 2.383541 2.360397 2.633594 0.000000 5.439011 2.696683 5.928623 3.684836 0.000000 2.462425 4.508946 1.487699 2.429119 6.101236 0.000000 4.890758 6.244951 1.495742 3.893845 6.980645 2.493681 0.000000 4.270786 5.448816 1.500285 3.321323 6.288960 2.463327 2.501282 0.000000 1.251460 3.024555 2.522788 1.409620 4.962756 1.550243 3.780702 3.253651 0.000000 5.233171 6.297764 2.530914 4.113123 6.871696 3.155691 1.539278 3.846302 4.161963 0.000000 5.483366 5.974793 2.539649 3.991365 6.153893 3.816006 3.166926 1.538702 4.388405 4.356051 0.000000 4.548190 2.453127 4.509003 2.451471 1.443490 4.791906 5.539948 4.942861 3.830818 5.492923 4.868756 0.000000 3.057587 1.256200 3.975733 1.400395 2.432425 3.804126 5.195612 4.498880 2.542243 5.259961 4.897579 1.543491 0.000000 6.815141 4.079966 6.942387 4.931982 1.393951 7.298489 7.873580 7.238226 6.269200 7.700797 6.849225 2.506823 3.777724 0.000000 7.503341 5.078599 6.909337 5.349332 2.465898 7.533285 7.648505 7.170573 6.753586 7.446830 6.528380 2.957010 4.466794 1.427398 0.000000 7.773971 4.838963 8.287949 6.125202 2.440553 8.538548 9.264185 8.555035 7.389043 9.069071 8.189726 3.795889 4.848221 1.428411 2.453677 0.000000 8.913055 6.422246 8.202449 6.755485 3.747200 8.902335 8.852329 8.411526 8.161620 8.609371 7.625437 4.368404 5.870781 2.462413 1.411934 2.820085 0.000000 9.136546 6.232380 9.381858 7.377302 3.728302 9.758115 10.267830 9.607764 8.687349 10.032942 9.076164 4.967893 6.160555 2.462125 2.823530 1.407030 2.435516 0.000000 9.660657 6.928721 9.360959 7.665467 4.254650 9.936811 10.100450 9.560434 9.044418 9.843983 8.841906 5.216205 6.608674 2.860879 2.459358 2.457230 1.412784 1.417426 0.000000 2.652844 5.136168 2.183354 3.275878 6.929121 1.109999 3.071611 2.607197 2.161160 3.983595 4.127847 5.669526 4.584383 8.158261 8.440744 9.360145 9.812319 10.604286 10.824200 0.000000 2.851493 4.964082 2.132448 3.003437 6.570097 1.105614 2.538825 3.384905 2.144617 2.734212 4.654814 5.280035 4.308300 7.755806 7.977788 8.988095 9.333962 10.201221 10.372738 1.779192 0.000000 5.758867 6.827943 2.108183 4.487495 7.222143 3.409003 1.103902 2.571836 4.592919 2.162736 2.702817 5.789595 5.692587 7.970750 7.569752 9.389343 8.677756 10.289894 9.987698 3.912672 3.614374 0.000000 5.151212 6.951902 2.159234 4.634223 7.948160 2.706053 1.115776 2.911621 4.204344 2.189921 3.811244 6.514405 6.002623 8.904888 8.734914 10.278872 9.954484 11.320879 11.191027 2.924649 2.612257 1.780268 0.000000 3.673736 4.821818 2.110027 2.993733 5.907781 2.512196 3.416998 1.106355 2.840531 4.632323 2.165180 4.675159 4.038915 6.946360 7.068527 8.175398 8.350862 9.296714 9.391014 2.499623 3.593550 3.637837 3.784170 0.000000 4.818511 6.399334 2.160796 4.286576 7.391236 2.877171 2.709775 1.115561 3.943332 4.218247 2.189702 6.048620 5.521526 8.351792 8.269962 9.662387 9.491495 10.714960 10.654319 2.643961 3.685411 2.738624 2.693704 1.781501 0.000000 6.269462 7.384393 3.477612 5.216265 7.846173 4.129850 2.180975 4.649522 5.234329 1.105157 5.039149 6.486152 6.341042 8.590397 8.223762 9.963638 9.302027 10.857274 10.574530 4.836106 3.621901 2.496876 2.507003 5.538064 4.854032 0.000000 5.391099 5.893741 2.795615 3.837612 6.088162 3.581951 2.187698 4.050435 4.253294 1.104241 4.268599 4.752130 4.782595 6.801112 6.460760 8.174063 7.579598 9.071543 8.825000 4.555126 3.322824 2.507945 3.110065 4.773277 4.653306 1.790983 0.000000 4.711952 6.000978 2.842781 3.980268 6.899371 2.913777 2.210416 4.300953 3.807486 1.105087 5.072303 5.580826 5.114289 7.842172 7.765093 9.147041 8.986183 10.192531 10.136916 3.749345 2.160840 3.102986 2.578919 4.906521 4.664579 1.780187 1.787791 0.000000 6.073163 6.536425 3.483287 4.760560 6.693464 4.603329 4.149993 2.178630 5.095994 5.424525 1.104951 5.525582 5.555913 7.335561 7.027903 8.605822 8.054989 9.451385 9.219743 4.716725 5.528531 3.646571 4.641913 2.483845 2.517595 6.069338 5.371414 6.125179 0.000000 5.371693 5.311376 2.793921 3.517664 5.155848 4.017412 3.574703 2.189697 4.251158 4.462721 1.105148 3.917527 4.186129 5.774977 5.427419 7.119797 6.529299 7.979696 7.738208 4.536966 4.837627 3.198196 4.424435 2.523855 3.112321 5.237497 4.113637 5.141965 1.789028 0.000000 6.252040 6.801752 2.868082 4.697495 6.812825 4.298523 2.941279 2.210599 5.094205 4.067185 1.104220 5.494631 5.653311 7.405030 6.909859 8.786236 7.919901 9.587432 9.216478 4.660494 4.954038 2.137363 3.574800 3.105304 2.567961 4.539797 4.002085 4.954666 1.780594 1.787568 0.000000 3.198057 3.288699 1.945693 1.046532 4.004766 2.334583 3.095759 2.717899 2.011008 3.371235 3.196335 2.595369 2.140769 5.074162 5.206466 6.390580 6.569138 7.532515 7.626416 3.283684 2.914989 3.554235 3.976085 2.713770 3.742713 4.449723 3.021765 3.486857 4.094944 2.718265 3.772397 0.000000 4.889526 3.171170 4.245143 2.685946 2.132492 4.793295 5.297616 4.384076 4.042476 5.492011 4.051504 1.115551 2.172068 2.862774 2.967779 4.197764 4.316501 5.230404 5.296156 5.592326 5.441147 5.367817 6.287888 4.145709 5.495713 6.456932 4.772143 5.769785 4.605272 3.028443 4.710088 2.545000 0.000000 4.901670 3.163852 4.406839 2.700367 2.133386 4.797097 5.179119 5.092311 4.057938 4.865161 4.989590 1.115046 2.170947 2.869324 2.974974 4.206689 4.326509 5.241560 5.307883 5.797359 5.094092 5.421441 6.206476 5.050336 6.178361 5.782812 4.003886 4.974970 5.798982 4.064486 5.415255 2.586071 1.783842 0.000000 5.169714 2.192432 6.302179 3.828668 1.024103 6.243258 7.449515 6.671655 4.930492 7.362355 6.721789 2.094429 2.439147 2.110194 3.393156 2.650366 4.570072 4.050549 4.848863 6.995666 6.701787 7.803083 8.344274 6.158414 7.740257 8.380004 6.669764 7.258701 7.226364 5.793488 7.465977 4.385119 2.862477 2.858544 0.000000 7.093217 5.021784 6.046463 4.802726 2.726965 6.806394 6.687114 6.324524 6.207944 6.505759 5.620260 2.637562 4.174121 2.194818 1.095337 3.453657 2.170320 3.918740 3.443654 7.732655 7.243625 6.545467 7.786513 6.347457 7.405942 7.247380 5.512437 6.915613 6.187993 4.533900 5.913797 4.477100 2.447612 2.449400 3.746834 0.000000 7.574924 4.560921 8.577973 6.220270 2.668760 8.647776 9.647578 8.858769 7.366333 9.473986 8.653330 4.112077 4.854459 2.186329 3.448483 1.097174 3.917257 2.175610 3.449864 9.412178 9.092258 9.874598 10.609553 8.369496 9.949002 10.420329 8.648666 9.442000 9.053523 7.626143 9.336349 6.653751 4.641872 4.649632 2.437876 4.364149 0.000000 9.539284 7.238428 8.419379 7.278869 4.630120 9.266355 8.922083 8.600035 8.686244 8.666587 7.671136 5.013011 6.552815 3.449811 2.168258 3.916677 1.096617 3.432874 2.177305 10.187510 9.681255 8.628397 10.033024 8.661657 9.641117 9.257979 7.614201 9.152174 8.092174 6.609474 7.826905 6.945406 4.822064 4.831462 5.525225 2.482167 5.013851 0.000000 9.909620 6.936388 10.386766 8.286276 4.603009 10.693792 11.308651 10.602628 9.552881 11.065847 10.102971 5.925909 7.011576 3.449480 3.919872 2.164565 3.432389 1.096371 2.182070 11.516727 11.133463 11.357749 12.350011 10.237415 11.707066 11.901276 10.113995 11.181995 10.444762 9.012522 10.646095 8.513265 6.230390 6.241983 4.747803 5.015105 2.492072 4.344320 0.000000 10.751785 8.021101 10.346695 8.733295 5.349416 10.976224 11.030709 10.519774 10.119206 10.753402 9.720104 6.288777 7.697944 3.955668 3.451965 3.449100 2.184518 2.187844 1.094789 11.868629 11.405533 10.860764 12.131000 10.383070 11.601611 11.433152 9.712097 11.085452 10.063544 8.623643 10.040096 8.654592 6.322917 6.335559 5.927375 4.346003 4.353583 2.516909 2.521306 0.000000 C14H21N3O2 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 0 242.1686999999999 AuxInfo=1/0/N:10,11,7,8,19,17,18,15,16,12,6,14,13,9,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,18.1,19.1/rA:40O1O1NNNCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s1s4s6;s7;s8;s5;s2s4s12;s5;s14;s14;s15;s16;s17s18;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s4;s12;s12;s5;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6010541 0.1472077 0.1298651 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= 12246 NPrTT= 61887 LenC2= 10372 LenP2D= 32460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 8.83D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 224 224 225 225 225 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -859.228857452462 -859.036965251218 0.191892201245 -859.523740065635 -0.486774814417 -859.639555133021 -0.115815067385 -859.649997909177 -0.010442776157 -859.676303017093 -0.026305107916 -859.677202216473 -0.000899199380 -859.677259164761 -0.000056948288 -859.677263999487 -0.000004834726 -859.677215566654 0.000048432833 -859.677213352663 0.000002213990 -859.677216134297 -0.000002781634 -859.677216108768 0.000000025530 -859.677216148669 -0.000000039901 -859.677216152154 -0.000000003485 -859.677216152253 -0.000000000099 -859.677216152280 -0.000000000026 -859.677216152 17 8.553976184846e+02 -4.755525350586e+03 1.663825213902e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777732. IVT= 183274 IEndB= 183274 NGot= 402653184 MDV= 37200005 LenX= 37200005 LenY= 37145740 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606228. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 3.84D+02 7.88D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.05D+02 1.84D+00. 120 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 3.59D-01 8.73D-02. 120 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 1.34D-04 9.65D-04. 69 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 1.90D-08 1.46D-05. 5 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 1.99D-12 1.29D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 6.40D-16 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 556 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.928 9.296 187.863 3.420 -4.796 115.972 388.112 18.387 373.351 5.391 -17.353 174.103 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2768.800S 2017-11-14T19:28:11.000+01:00 -18.76531 -18.75837 -14.04851 -14.03023 -14.00653 -10.03029 -10.02296 -9.95625 -9.95200 -9.94778 -9.94709 -9.94112 -9.90896 -9.90765 -9.89550 -9.89465 -9.89143 -9.89063 -9.88507 -0.98398 -0.96282 -0.87884 -0.85624 -0.85402 -0.75572 -0.71446 -0.71297 -0.68965 -0.66342 -0.65447 -0.63290 -0.58794 -0.58759 -0.54711 -0.54550 -0.52683 -0.51450 -0.48620 -0.47066 -0.45689 -0.45056 -0.43713 -0.43380 -0.42516 -0.41948 -0.41281 -0.40304 -0.40071 -0.38166 -0.37558 -0.37345 -0.36486 -0.36337 -0.36237 -0.35542 -0.35308 -0.34297 -0.34052 -0.33148 -0.32158 -0.31776 -0.31477 -0.30600 -0.28944 -0.25921 -0.25180 -0.24467 -0.21592 -0.21376 -0.20239 -0.16225 -0.08204 -0.02569 -0.01307 -0.00587 0.03772 0.05768 0.06392 0.07528 0.08054 0.08285 0.09215 0.09606 0.10175 0.10285 0.11500 0.11672 0.12278 0.12643 0.13549 0.14210 0.14398 0.14822 0.14951 0.15372 0.15750 0.16434 0.16648 0.16896 0.17361 0.17806 0.18797 0.19198 0.19451 0.20315 0.20722 0.22158 0.22850 0.23923 0.24001 0.24592 0.26144 0.26410 0.27059 0.27209 0.27728 0.28098 0.28730 0.29020 0.29755 0.30500 0.31073 0.31643 0.31876 0.33126 0.34271 0.34701 0.34798 0.35291 0.36018 0.36953 0.37769 0.38530 0.38893 0.40350 0.40519 0.40839 0.41543 0.41787 0.42710 0.43670 0.43839 0.44731 0.45275 0.45432 0.46636 0.47554 0.48081 0.49033 0.50738 0.52592 0.53917 0.54786 0.57880 0.60748 0.60848 0.61567 0.62803 0.64266 0.65017 0.65900 0.66442 0.71241 0.71793 0.72832 0.74443 0.76976 0.79092 0.79945 0.82003 0.84600 0.84669 0.86336 0.87272 0.88297 0.89569 0.91501 0.93085 0.93384 0.94056 0.95176 0.97475 0.97622 0.98994 1.00123 1.00953 1.01488 1.03417 1.03852 1.04931 1.06440 1.06663 1.08752 1.09820 1.12066 1.14008 1.14482 1.15311 1.17858 1.18804 1.20712 1.25560 1.28325 1.29508 1.33183 1.33929 1.38847 1.39164 1.48902 1.49588 1.53226 1.64121 1.67927 22.29558 22.40340 22.42343 22.48307 22.53120 22.55801 22.56779 22.58681 22.59831 22.61761 22.62961 22.64666 22.68804 22.78259 31.47234 31.51053 31.54932 41.51978 41.53523 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 O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.176441 -0.200607 -0.190386 -0.406127 -0.425852 -0.479466 -0.315653 -0.328320 0.205763 -0.667389 -0.667180 -0.500399 0.211733 0.461183 -0.363937 -0.423505 -0.223571 -0.193429 -0.275460 0.250777 0.250427 0.211755 0.203949 0.230787 0.209512 0.223069 0.221099 0.215165 0.227827 0.212351 0.214727 0.374912 0.231540 0.238476 0.336906 0.226090 0.221755 0.215187 0.219300 0.223436 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 O O N N N C C C C C C C C C C C C C C -0.176441 -0.200607 -0.190386 -0.031216 -0.088946 0.021739 0.100050 0.111979 0.205763 -0.008057 -0.012275 -0.030384 0.211733 0.461183 -0.137847 -0.201750 -0.008384 0.025871 -0.052024 0.00000 1.77822308e+00 -2.47000667e+00 5.49236355e-02 2.48927845e+02 9.29575766e+00 1.87862849e+02 3.42009666e+00 -4.79611308e+00 1.15972122e+02 -7.7862 -5.4426 -2.2068 -0.0006 -0.0004 -0.0003 19.4902 23.2571 32.0828 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3086 23.1734 32.0358 42.2533 54.5763 66.6870 74.3045 87.3315 103.3015 128.1308 165.3196 176.3491 192.2855 205.6207 225.5153 246.2546 277.1803 279.8602 292.1112 346.7102 397.6114 410.3034 445.3428 472.1474 506.1068 507.2110 527.2981 530.4838 555.5963 577.0194 604.8982 614.6436 692.0121 720.9104 755.1803 758.4035 795.1056 802.8727 814.1750 840.0624 869.3470 888.6977 892.9589 934.7573 953.7221 960.3782 973.0445 977.0582 986.1015 996.8683 1000.9631 1023.3944 1061.9582 1073.9572 1082.8536 1088.2483 1106.9534 1138.1344 1157.5576 1166.5952 1169.7494 1186.1715 1194.5217 1198.9061 1200.4944 1245.1748 1273.5678 1280.5301 1287.3161 1325.2358 1327.0004 1343.3404 1364.3178 1369.7613 1387.3282 1393.0302 1395.4023 1430.3721 1446.5089 1454.7098 1466.8711 1469.4920 1470.6087 1475.4348 1479.6357 1484.2769 1485.2034 1492.9417 1517.1384 1584.9416 1628.3391 1635.0002 1682.8948 2892.2119 2903.8520 2909.5967 2919.4999 2966.5657 2986.2181 2987.7816 3026.4043 3048.1125 3049.9882 3081.7406 3084.4664 3088.2778 3090.6164 3115.8203 3121.2294 3137.7990 3145.9182 3164.4113 3165.4762 3508.9044 3.9090 3.4213 4.0538 3.9794 4.6327 2.5815 8.0943 1.9314 2.5369 3.0032 3.9500 2.7582 2.6976 1.4962 4.3662 1.9186 3.8728 3.9195 2.1919 2.7782 3.4875 2.9141 2.7535 3.9608 3.0017 3.0583 2.1847 2.4824 1.9750 5.4531 2.9515 6.4002 1.8182 4.5496 1.8188 2.4295 1.1505 1.3138 1.2626 4.2710 1.5407 3.3802 2.5012 3.8739 1.3622 1.2194 1.2973 5.8701 1.8890 2.3909 1.9715 2.1836 2.5556 1.8901 1.6301 2.1397 2.0559 4.0542 1.8423 1.9508 1.2426 1.2550 1.6940 1.9434 1.2965 1.3745 1.6173 1.1995 1.1882 1.3833 1.3691 1.8297 1.3416 1.3577 4.5757 1.2304 1.2312 2.2637 1.0934 1.9580 1.0703 1.1109 1.2593 1.0693 1.0617 1.0991 1.3637 1.1076 2.9251 5.6065 6.3018 5.2690 10.4871 1.0575 1.0713 1.0700 1.0993 1.0649 1.0361 1.0363 1.0911 1.0919 1.0932 1.0983 1.0996 1.0989 1.1005 1.0856 1.0862 1.0925 1.0947 1.0786 1.1002 1.0765 0.0009 0.0011 0.0025 0.0042 0.0081 0.0068 0.0263 0.0087 0.0160 0.0290 0.0636 0.0505 0.0588 0.0373 0.1308 0.0686 0.1753 0.1809 0.1102 0.1968 0.3248 0.2890 0.3218 0.5202 0.4530 0.4636 0.3579 0.4116 0.3592 1.0697 0.6363 1.4246 0.5130 1.3931 0.6111 0.8233 0.4285 0.4990 0.4931 1.7758 0.6860 1.5729 1.1751 1.9943 0.7300 0.6627 0.7237 3.3017 1.0823 1.3999 1.1638 1.3474 1.6981 1.2844 1.1261 1.4930 1.4843 3.0941 1.4544 1.5642 1.0018 1.0404 1.4241 1.6458 1.1008 1.2557 1.5456 1.1588 1.1601 1.4313 1.4204 1.9453 1.4713 1.5008 5.1888 1.4067 1.4124 2.7287 1.3480 2.4413 1.3569 1.4133 1.6046 1.3715 1.3695 1.4266 1.7723 1.4545 3.9668 8.2979 9.8447 8.2988 17.4993 5.2116 5.3224 5.3368 5.5203 5.5214 5.4436 5.4502 5.8882 5.9771 5.9917 6.1456 6.1637 6.1749 6.1933 6.2099 6.2347 6.3377 6.3830 6.3635 6.4954 7.8094 0.0830 0.1097 0.7925 0.2144 3.8054 2.3733 0.6869 0.7767 2.5668 7.7066 0.6330 0.9775 6.4831 1.7287 0.0250 0.9878 2.0400 10.1117 4.7250 6.0939 0.9505 0.0344 6.9202 21.9996 10.4949 20.1036 41.8389 30.1345 28.2459 4.1195 12.3280 0.0968 45.1418 2.1304 83.9974 23.9915 4.1177 2.5145 0.5812 0.1328 11.3273 14.0284 2.2778 34.8761 0.3984 46.3094 1.0782 5.2193 14.5702 11.8489 0.3016 6.2799 27.8317 24.8415 8.4047 7.6138 19.6704 16.5011 19.7709 36.7091 16.3396 58.4946 35.6692 27.0892 15.5977 20.6514 2.8461 4.6542 20.9728 6.5600 1.6529 35.5823 20.1527 65.7218 47.5655 15.8001 21.0408 223.8885 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