Gaussian 09 GINC-KIMIK2032 CBGUSER 000243472 EM64L-G09RevD.01 20-Jan-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 310.26909999999975 0 1 AuxInfo=1/0/N:23,21,22,10,19,20,9,11,17,13,18,8,14,12,15,16,7,4,5,6,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3,11.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2/rA:40SONN2N2N2NCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s8;s9;s2s10;s3s5;s3s4;s4s12;s1s6s14;s5s6s7;s1;s17;s18;s18;s19;s20;s21s22;s8;s9;s9;s10;s10;s11;s11;s13;s17;s17;s7;s7;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11580.inp" -scrdir="/scratch/" chk=000243472.chk nprocshared=4 mem=7GB #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 000243472 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 32 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 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 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 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 14 17 17 17 18 18 19 19 20 20 21 21 22 22 23 15 17 8 11 8 12 13 13 14 12 16 15 16 16 34 35 9 24 10 25 26 11 27 28 29 30 14 31 15 18 32 33 19 20 21 36 22 37 23 38 23 39 40 1.7422 1.8234 1.4269 1.4615 1.4943 1.3957 1.4412 1.3331 1.4062 1.3695 1.3798 1.3475 1.4036 1.3901 1.0097 1.01 1.5373 1.1154 1.5371 1.1051 1.1082 1.5337 1.1054 1.1037 1.1014 1.1015 1.4509 1.0834 1.4089 1.4916 1.109 1.1084 1.4045 1.4045 1.3971 1.089 1.3971 1.0891 1.3986 1.0889 1.3986 1.0889 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 8 8 8 12 13 12 15 16 16 34 2 2 2 3 3 9 8 8 8 10 10 25 9 9 9 11 11 27 2 2 2 10 10 29 3 3 5 3 3 4 4 4 12 1 1 6 5 5 6 1 1 1 18 18 32 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 2 3 3 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 17 11 12 13 13 14 16 16 34 35 35 3 9 24 9 24 24 10 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 5 14 14 4 31 31 12 15 15 6 14 14 6 7 7 18 32 33 32 33 33 19 20 20 21 36 36 22 37 37 23 38 38 23 39 39 22 40 40 103.9453 110.1015 127.4095 126.5771 106.0119 106.0594 113.0642 118.2024 118.2231 118.1311 116.5112 106.3394 107.3627 105.414 112.6334 108.7449 115.6791 105.2078 110.1317 112.6612 111.5387 112.0424 105.3839 105.6768 110.9534 111.2014 111.1643 111.6796 106.2593 107.4291 106.4144 103.6771 113.4747 114.3141 110.6778 129.5369 105.8283 124.6305 112.3858 120.409 127.202 109.7136 133.6856 116.5968 119.539 119.5073 120.9525 126.521 117.3143 116.1119 104.1612 110.4681 110.4524 113.1692 113.155 105.5348 120.1962 120.1953 119.6085 120.0447 120.081 119.8733 120.0451 120.07 119.8839 120.2269 119.8058 119.9671 120.227 119.8064 119.9664 119.8474 120.0762 120.0762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 15 15 15 11 11 11 8 8 8 12 12 12 13 13 13 8 8 13 13 8 8 12 12 14 14 13 13 16 16 12 12 16 16 15 15 34 34 35 35 2 2 2 3 3 3 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 3 3 5 5 4 4 12 12 1 1 32 32 33 33 17 17 20 20 17 17 19 19 18 18 36 36 18 18 37 37 19 19 38 38 20 20 39 39 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 15 15 17 17 17 8 8 8 11 11 11 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 14 14 12 12 16 16 15 15 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 6 14 18 32 33 3 9 24 10 29 30 2 9 24 2 9 24 5 14 5 14 4 31 4 31 3 31 12 15 3 14 6 7 1 14 5 7 5 6 5 6 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 2 29 30 2 29 30 2 29 30 4 15 4 15 1 6 1 6 19 20 19 20 19 20 21 36 21 36 22 37 22 37 23 38 23 38 23 39 23 39 22 40 22 40 21 40 21 40 0.7381 -179.6492 178.6989 56.8757 -59.5031 99.3897 -21.3967 -145.2566 15.1406 -106.7119 136.5093 -171.0974 -53.7644 75.8248 8.3894 125.7225 -104.6884 -0.8569 179.8811 179.5718 0.3099 -179.8466 0.759 -0.2707 -179.665 0.1019 179.4462 0.1017 -179.1159 179.9848 -0.8782 2.1076 -175.1356 -179.5989 0.7942 -2.149 175.1232 -16.7503 165.7168 -166.2263 16.2408 18.8554 -101.4666 141.1956 -97.8701 141.8079 24.4701 136.1996 15.8776 -101.4602 -9.5291 111.0692 -130.8888 109.86 -129.5417 -11.4998 -132.268 -11.6697 106.3722 -2.65 114.6884 -117.0932 -123.1106 -5.7722 122.4462 118.3998 -124.2618 3.9566 -0.2661 179.1012 -179.5743 -0.2071 -0.1736 179.4335 -179.3498 0.2573 89.5976 -90.4458 -150.3847 29.5719 -30.3934 149.5633 179.7526 -0.6046 -0.2043 179.4385 -179.7469 0.6034 0.21 -179.4397 0.0443 179.9011 -179.5992 0.2576 -0.0558 -179.9144 179.5946 -0.2641 0.1109 179.9634 -179.7456 0.1068 -0.1052 -179.9576 179.7533 -0.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 240 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= 15576 NPrTT= 79139 LenC2= 12364 LenP2D= 38167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.06D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00236 0.00305 0.00631 0.00875 0.01005 0.01177 0.01362 0.01569 0.01582 0.01720 0.01781 0.01823 0.01844 0.01874 0.01982 0.02045 0.02076 0.02083 0.02103 0.02108 0.02113 0.02118 0.02119 0.02125 0.02768 0.03113 0.04178 0.04573 0.04977 0.05098 0.05275 0.05528 0.05744 0.06321 0.06513 0.06587 0.06797 0.06817 0.07435 0.08361 0.09683 0.11123 0.11143 0.11489 0.14213 0.15091 0.15902 0.15998 0.16000 0.16001 0.16001 0.16003 0.16015 0.17302 0.19013 0.19547 0.21111 0.21962 0.22005 0.22027 0.23411 0.23538 0.23961 0.24765 0.24999 0.25015 0.25051 0.25069 0.25111 0.25369 0.26822 0.27507 0.28486 0.28757 0.30170 0.32118 0.32713 0.32805 0.32867 0.33094 0.33111 0.33279 0.33411 0.33471 0.33537 0.34005 0.34523 0.34924 0.34930 0.34941 0.34983 0.35075 0.35608 0.35937 0.38129 0.39273 0.41519 0.41629 0.42531 0.43181 0.44261 0.45124 0.45459 0.45655 0.45916 0.45993 0.46201 0.47336 0.47783 0.48520 0.49818 0.53879 0.56118 RFO step: Lambda=-5.33038719D-08. 1 2 3 0.00165073 0.00000144 0.00000000 0.00000089 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 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 3.42575 3.62995 2.75037 2.84009 2.82504 2.64003 2.66940 2.53752 2.66089 2.57159 2.59374 2.56556 2.61493 2.60496 1.91929 1.91904 2.91360 2.08442 2.92988 2.08820 2.07928 2.92082 2.08594 2.08309 2.08542 2.08787 2.70669 2.05211 2.68249 2.85120 2.07932 2.07946 2.68205 2.68212 2.66939 2.07249 2.66897 2.07238 2.67294 2.07072 2.67326 2.07076 2.07076 1.74020 1.89754 2.21546 2.20797 1.85579 1.82017 1.95777 2.07245 2.08253 2.07787 2.12238 1.89743 1.84978 1.87971 1.95167 1.89229 1.98952 1.78231 1.89145 1.95642 1.93377 1.99468 1.90104 1.79675 1.92493 1.95990 1.93562 1.95604 1.89019 1.85421 1.88241 1.86231 1.98203 1.96515 1.91111 2.23894 1.83780 2.20645 1.97680 2.11100 2.19536 1.93406 2.32860 2.02051 2.09743 2.09228 2.09348 2.21567 2.04566 2.02185 1.90245 1.85231 1.85434 1.97510 1.97390 1.89795 2.10580 2.10450 2.07288 2.10627 2.08339 2.09351 2.10620 2.08304 2.09394 2.09611 2.09198 2.09510 2.09628 2.09218 2.09473 2.08862 2.09724 2.09732 -0.00562 3.13390 3.10936 0.97679 -1.04149 1.73269 -0.36785 -2.50360 -0.03633 -2.16719 2.06408 -3.04496 -1.00869 1.19936 0.20551 2.24178 -1.83336 0.07321 -3.06500 3.12367 -0.01454 3.06905 -0.06540 0.01808 -3.11636 -0.01300 3.12104 0.00314 -3.13073 -3.13456 0.00297 -0.00792 3.13503 -3.13963 0.00404 0.00469 -3.13824 -0.02087 3.12192 -3.13265 0.01014 0.61981 -1.42219 2.76245 -1.44508 2.79611 0.69756 2.68402 0.64202 -1.45652 -0.62218 1.44393 -2.72932 1.38911 -2.82797 -0.71803 -2.73860 -0.67249 1.43744 0.41807 2.48428 -1.61440 -1.64053 0.42568 2.61019 2.52785 -1.68913 0.49538 0.00748 -3.14034 -3.13081 0.00456 -0.01400 3.12552 3.13561 -0.00806 1.57883 -1.56291 -2.64774 0.49370 -0.47959 2.66185 3.13712 -0.00769 -0.00432 3.13405 -3.13685 0.00851 0.00459 -3.13323 0.00157 -3.14004 -3.13679 0.00479 -0.00211 3.13967 3.13569 -0.00572 0.00100 -3.14113 -3.14058 0.00048 -0.00073 3.14140 3.14068 -0.00038 -0.00003 -0.00004 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00005 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00020 -0.00001 0.00000 0.00018 0.00017 0.00056 0.00058 -0.00057 -0.00055 -0.00021 -0.00028 -0.00005 -0.00002 -0.00010 0.00014 -0.00020 -0.00027 -0.00003 0.00015 0.00019 0.00026 0.00024 0.00028 0.00035 0.00023 0.00027 0.00035 -0.00008 0.00006 -0.00014 -0.00007 0.00007 -0.00013 -0.00005 0.00009 -0.00010 -0.00006 -0.00006 0.00006 0.00006 -0.00010 -0.00011 -0.00010 -0.00011 -0.00030 -0.00024 -0.00024 -0.00018 -0.00035 -0.00029 0.00000 -0.00002 -0.00006 -0.00008 0.00000 0.00001 0.00006 0.00007 0.00004 0.00002 0.00006 0.00004 -0.00003 0.00000 -0.00004 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00002 -0.00023 -0.00023 0.00016 -0.00006 -0.00010 -0.00005 0.00001 0.00002 0.00001 0.00000 0.00001 0.00014 -0.00002 0.00000 -0.00001 -0.00001 0.00005 0.00000 0.00007 -0.00004 0.00001 -0.00010 0.00000 0.00000 0.00002 0.00003 -0.00006 -0.00001 0.00000 0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00011 -0.00018 0.00020 0.00002 0.00000 -0.00005 -0.00001 0.00001 -0.00003 0.00005 -0.00016 -0.00002 0.00009 0.00006 0.00009 -0.00007 0.00002 0.00006 -0.00016 0.00003 0.00017 -0.00011 -0.00010 -0.00001 0.00016 0.00001 -0.00008 0.00002 -0.00006 0.00008 0.00018 0.00008 -0.00021 -0.00005 -0.00006 0.00001 0.00004 -0.00004 -0.00007 0.00010 0.00000 -0.00005 0.00004 -0.00004 0.00011 -0.00007 0.00005 0.00000 -0.00005 0.00007 0.00014 0.00002 -0.00018 -0.00006 0.00003 0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00026 -0.00025 0.00064 0.00073 0.00063 0.00097 0.00099 0.00104 -0.00122 -0.00132 -0.00141 -0.00177 -0.00186 -0.00184 -0.00229 -0.00238 -0.00237 -0.00053 -0.00039 -0.00007 0.00006 0.00042 0.00066 0.00000 0.00023 -0.00006 -0.00031 0.00010 0.00006 0.00023 0.00006 -0.00017 -0.00040 0.00002 0.00002 0.00014 0.00037 0.00076 0.00055 -0.00056 -0.00076 -0.00039 -0.00045 -0.00025 -0.00021 -0.00028 -0.00008 -0.00032 -0.00039 -0.00019 -0.00039 -0.00044 -0.00032 -0.00030 -0.00035 -0.00023 -0.00030 -0.00035 -0.00023 0.00095 0.00106 0.00088 0.00102 0.00113 0.00095 0.00105 0.00115 0.00098 -0.00010 -0.00007 0.00003 0.00007 -0.00006 -0.00006 -0.00011 -0.00011 -0.00029 -0.00024 -0.00017 -0.00013 -0.00033 -0.00029 -0.00002 -0.00004 -0.00006 -0.00009 0.00002 0.00000 0.00006 0.00004 0.00004 0.00002 0.00006 0.00005 -0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00003 -0.00001 3.42552 3.62972 2.75053 2.84003 2.82494 2.63997 2.66942 2.53754 2.66090 2.57159 2.59375 2.56570 2.61491 2.60496 1.91927 1.91903 2.91365 2.08442 2.92995 2.08816 2.07928 2.92071 2.08595 2.08308 2.08544 2.08790 2.70663 2.05210 2.68250 2.85125 2.07932 2.07946 2.68205 2.68211 2.66940 2.07249 2.66899 2.07238 2.67296 2.07072 2.67325 2.07076 2.07076 1.74018 1.89764 2.21528 2.20817 1.85581 1.82017 1.95771 2.07244 2.08255 2.07784 2.12243 1.89728 1.84975 1.87981 1.95173 1.89238 1.98944 1.78233 1.89151 1.95626 1.93379 1.99485 1.90093 1.79665 1.92492 1.96007 1.93563 1.95596 1.89021 1.85415 1.88249 1.86250 1.98211 1.96494 1.91106 2.23888 1.83781 2.20649 1.97676 2.11093 2.19547 1.93406 2.32855 2.02055 2.09739 2.09239 2.09341 2.21573 2.04566 2.02180 1.90252 1.85245 1.85437 1.97492 1.97384 1.89797 2.10583 2.10447 2.07289 2.10627 2.08339 2.09352 2.10619 2.08307 2.09392 2.09610 2.09198 2.09511 2.09628 2.09217 2.09473 2.08862 2.09725 2.09731 -0.00588 3.13364 3.11000 0.97752 -1.04086 1.73366 -0.36685 -2.50255 -0.03756 -2.16851 2.06267 -3.04673 -1.01055 1.19752 0.20321 2.23939 -1.83573 0.07268 -3.06539 3.12359 -0.01448 3.06947 -0.06474 0.01808 -3.11613 -0.01306 3.12073 0.00324 -3.13068 -3.13434 0.00303 -0.00809 3.13463 -3.13961 0.00406 0.00483 -3.13787 -0.02012 3.12247 -3.13321 0.00938 0.61942 -1.42265 2.76219 -1.44529 2.79582 0.69748 2.68370 0.64163 -1.45671 -0.62257 1.44348 -2.72964 1.38881 -2.82832 -0.71826 -2.73890 -0.67285 1.43722 0.41902 2.48534 -1.61351 -1.63951 0.42680 2.61114 2.52889 -1.68797 0.49636 0.00738 -3.14041 -3.13078 0.00462 -0.01406 3.12547 3.13549 -0.00816 1.57854 -1.56316 -2.64791 0.49357 -0.47992 2.66156 3.13710 -0.00773 -0.00438 3.13397 -3.13683 0.00851 0.00465 -3.13319 0.00160 -3.14001 -3.13673 0.00484 -0.00214 3.13966 3.13568 -0.00570 0.00099 -3.14115 -3.14058 0.00046 -0.00072 3.14142 3.14066 -0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000010 0.006802 0.001651 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.232680e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 14 17 17 17 18 18 19 19 20 20 21 21 22 22 23 15 17 8 11 8 12 13 13 14 12 16 15 16 16 34 35 9 24 10 25 26 11 27 28 29 30 14 31 15 18 32 33 19 20 21 36 22 37 23 38 23 39 40 1.8128 1.9209 1.4554 1.5029 1.4949 1.397 1.4126 1.3428 1.4081 1.3608 1.3725 1.3576 1.3838 1.3785 1.0156 1.0155 1.5418 1.103 1.5504 1.105 1.1003 1.5456 1.1038 1.1023 1.1036 1.1049 1.4323 1.0859 1.4195 1.5088 1.1003 1.1004 1.4193 1.4193 1.4126 1.0967 1.4124 1.0967 1.4145 1.0958 1.4146 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 15 8 8 8 12 13 12 15 16 16 34 2 2 2 3 3 9 8 8 8 10 10 25 9 9 9 11 11 27 2 2 2 10 10 29 3 3 5 3 3 4 4 4 12 1 1 6 5 5 6 1 1 1 18 18 32 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 2 3 3 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 17 11 12 13 13 14 16 16 34 35 35 3 9 24 9 24 24 10 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 5 14 14 4 31 31 12 15 15 6 14 14 6 7 7 18 32 33 32 33 33 19 20 20 21 36 36 22 37 37 23 38 38 23 39 39 22 40 40 99.7064 108.7208 126.9365 126.5073 106.3289 104.2879 112.1717 118.7428 119.3204 119.0533 121.6035 108.7149 105.9843 107.6997 111.8226 108.4204 113.9909 102.1186 108.3718 112.0946 110.7966 114.2866 108.9216 102.9464 110.2903 112.2942 110.9029 112.0731 108.3 106.2386 107.8541 106.7026 113.5621 112.5951 109.4987 128.2817 105.298 126.42 113.2625 120.9511 125.785 110.8134 133.4187 115.7666 120.1737 119.8786 119.9476 126.9488 117.2079 115.8433 109.0024 106.1296 106.2461 113.1648 113.0961 108.7443 120.6535 120.5791 118.7674 120.6806 119.3697 119.9495 120.6764 119.3496 119.9737 120.098 119.8618 120.0401 120.1079 119.8731 120.0189 119.6692 120.1633 120.1675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 17 17 15 15 15 11 11 11 8 8 8 12 12 12 13 13 13 8 8 13 13 8 8 12 12 14 14 13 13 16 16 12 12 16 16 15 15 34 34 35 35 2 2 2 3 3 3 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 3 3 5 5 4 4 12 12 1 1 32 32 33 33 17 17 20 20 17 17 19 19 18 18 36 36 18 18 37 37 19 19 38 38 20 20 39 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 15 15 17 17 17 8 8 8 11 11 11 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 14 14 12 12 16 16 15 15 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 6 14 18 32 33 3 9 24 10 29 30 2 9 24 2 9 24 5 14 5 14 4 31 4 31 3 31 12 15 3 14 6 7 1 14 5 7 5 6 5 6 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 2 29 30 2 29 30 2 29 30 4 15 4 15 1 6 1 6 19 20 19 20 19 20 21 36 21 36 22 37 22 37 23 38 23 38 23 39 23 39 22 40 22 40 21 40 21 -0.3221 179.559 178.1534 55.966 -59.6728 99.2758 -21.0762 -143.4455 -2.0817 -124.1706 118.2632 -174.4632 -57.7937 68.7184 11.7747 128.4443 -105.0436 4.1945 -175.6113 178.9729 -0.8329 175.8434 -3.7469 1.0359 -178.5545 -0.7447 178.8222 0.1799 -179.3777 -179.5973 0.1699 -0.4537 179.6238 -179.8876 0.2313 0.2688 -179.8078 -1.1959 178.8729 -179.4878 0.581 35.5122 -81.4857 158.2765 -82.797 160.205 39.9672 153.7831 36.7851 -83.4527 -35.6481 82.731 -156.3784 79.5902 -162.0307 -41.1401 -156.9102 -38.5311 82.3595 23.9535 142.3386 -92.4982 -93.9956 24.3896 149.5527 144.835 -96.7798 28.3833 0.4286 -179.9282 -179.382 0.2612 -0.8022 179.0793 179.657 -0.4616 90.4603 -89.5484 -151.7041 28.2872 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.26909999999975 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0.51891 0.23850 0.51939 0.25053 0.51940 0.25063 0.51948 0.24792 -2.6363 3.2635 1.9077 4.6086 -109.8235 -131.7278 -138.5770 -1.3416 -8.4246 -5.5552 16.8859 -5.0184 -11.8676 -1.3416 -8.4246 -5.5552 -73.7562 94.8322 12.1956 -26.9156 -42.3407 42.5231 20.2660 0.8644 14.9346 4.5951 -12378.6932 -1359.0091 -639.8746 -277.2860 -359.7941 88.2035 -58.3655 40.0930 -114.1029 -2502.6467 -2270.0395 -427.0868 -160.0097 14.9708 0.8588 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 0 310.26909999999975 AuxInfo=1/0/N:23,21,22,10,19,20,9,11,17,13,18,8,14,12,15,16,7,4,5,6,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3,11.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2/rA:40SONN2N2N2NCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s8;s9;s2s10;s3s5;s3s4;s4s12;s1s6s14;s5s6s7;s1;s17;s18;s18;s19;s20;s21s22;s8;s9;s9;s10;s10;s11;s11;s13;s17;s17;s7;s7;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.308314 0.000000 5.045317 2.397793 0.000000 3.335958 4.156124 2.301474 0.000000 4.675981 4.527557 2.481771 3.650285 0.000000 2.757459 6.471233 4.096096 3.772328 2.466174 0.000000 5.092383 6.845433 4.811135 5.493320 2.348250 2.340519 0.000000 6.515545 1.455434 1.494948 3.734240 3.142117 5.266305 5.426153 0.000000 7.159441 2.394023 2.515092 4.708629 3.260806 5.559626 5.272068 1.541810 0.000000 7.527663 2.438623 3.093121 4.881041 4.343437 6.334085 6.368580 2.405137 1.550424 0.000000 7.941080 1.502913 3.244185 4.874201 5.158820 7.098489 7.389972 2.404401 2.422097 1.545629 0.000000 4.106593 3.749606 1.397042 2.338264 1.360828 2.722279 3.537386 2.587796 3.169566 3.948786 4.473122 0.000000 4.622614 2.824530 1.412587 1.342798 3.581844 4.510919 5.770743 2.596717 3.717250 3.849425 3.630106 2.248733 0.000000 2.804505 4.578635 2.249255 1.408080 2.493549 2.404645 4.109315 3.711485 4.439053 4.920545 5.286436 1.432317 2.172339 0.000000 1.812828 5.948736 3.569603 2.597180 2.863192 1.357634 3.586943 4.957915 5.503256 6.064751 6.608480 2.415416 3.579327 1.419514 0.000000 4.042359 5.835409 3.624525 4.115441 1.372548 1.383764 1.378488 4.486227 4.579359 5.562191 6.441560 2.268369 4.452211 2.731745 2.358977 0.000000 1.920889 8.795133 6.423780 5.094678 5.338564 2.909500 4.856992 7.803186 8.250784 8.776953 9.406000 5.232938 6.289591 4.224698 2.854885 4.269564 0.000000 2.802430 10.056139 7.730287 6.138156 6.824239 4.413948 6.326508 9.156670 9.653506 10.081329 10.648577 6.621981 7.419208 5.487593 4.208328 5.777633 1.508788 0.000000 3.604489 10.782651 8.490262 6.821283 7.664904 5.301264 7.169188 9.909863 10.556870 11.065588 11.514109 7.428879 8.109731 6.269758 5.056823 6.640232 2.544476 1.419282 0.000000 3.593764 10.722625 8.447475 6.801928 7.610108 5.256346 7.113938 9.883799 10.256973 10.516421 11.148774 7.382523 8.085225 6.235440 5.021823 6.587647 2.543567 1.419317 2.442890 0.000000 4.804474 12.031215 9.777968 7.982480 9.047238 6.677877 8.540658 11.220950 11.881410 12.316526 12.733367 8.763722 9.299874 7.549470 6.380496 8.028188 3.844248 2.460834 1.412581 2.823263 0.000000 4.796325 11.977309 9.740691 7.965887 9.000606 6.642005 8.493993 11.197797 11.615280 11.824856 12.403506 8.724269 9.278438 7.520850 6.352606 7.984460 3.843405 2.460618 2.823080 1.412356 2.445968 0.000000 5.304256 12.587842 10.348801 8.500235 9.647224 7.257054 9.132182 11.815532 12.369711 12.668585 13.148566 9.346032 9.835224 8.105077 6.940062 8.623091 4.354881 2.846099 2.449498 2.449570 1.414460 1.414627 0.000000 6.848976 2.076323 2.119822 4.238923 3.283642 5.453328 5.417562 1.103027 2.230873 3.378929 3.271163 2.948287 3.194424 4.109726 5.259110 4.593472 8.042255 9.420166 10.059844 10.273586 11.398963 11.588143 12.107334 0.000000 8.144464 2.805549 3.427344 5.696333 3.971797 6.388338 5.791759 2.161539 1.105028 2.200340 2.830835 4.074705 4.643969 5.411396 6.442557 5.284753 9.167569 10.600792 11.468731 11.250689 12.816515 12.621378 13.351587 2.427237 0.000000 6.682632 3.346680 2.665292 4.697498 2.523699 4.808603 4.305963 2.205462 1.100307 2.240046 3.401973 2.797155 3.968970 4.119784 4.960955 3.736472 7.572699 9.009433 9.966258 9.594199 11.306099 10.978949 11.770139 2.756920 1.794523 0.000000 6.798777 2.986831 2.967264 4.338283 4.150754 5.808668 6.109594 2.836007 2.192993 1.103834 2.196555 3.636360 3.517937 4.382869 5.455397 5.214048 8.058893 9.303483 10.348433 9.640038 11.555968 10.925230 11.822526 3.908129 3.095481 2.478931 0.000000 8.460119 3.346748 4.163131 5.941960 5.123910 7.145032 6.948852 3.374099 2.217125 1.102323 2.210116 4.912152 4.944333 5.920341 6.984249 6.296373 9.618887 10.929229 11.970049 11.296806 13.217786 12.610430 13.516367 4.235086 2.468705 2.763354 1.788208 0.000000 7.856804 2.119810 3.601852 4.736506 5.715369 7.382827 7.965281 3.155721 3.342831 2.229459 1.103559 4.840475 3.574554 5.384408 6.722750 6.909626 9.438853 10.580455 11.450177 10.995075 12.599437 12.186763 12.944318 4.078562 3.895372 4.201580 2.419466 2.841757 0.000000 9.015210 2.105687 4.195226 5.921354 5.994779 8.071709 8.176830 3.103940 2.971326 2.218539 1.104854 5.425635 4.638619 6.323265 7.643895 7.319974 10.460036 11.723678 12.573309 12.242120 13.804735 13.503327 14.241364 3.742991 2.977066 4.025865 3.083144 2.436341 1.803467 0.000000 5.497210 2.523860 2.180025 2.165105 4.569237 5.593236 6.815167 2.874048 4.062805 3.937971 3.302532 3.278568 1.085929 3.232420 4.618719 5.516506 7.250099 8.297662 8.937634 8.924064 10.067923 10.055848 10.586282 3.478465 4.891005 4.557248 3.723698 5.001170 3.045573 4.226661 0.000000 2.464731 8.768027 6.398382 5.312298 5.087115 2.691557 4.389071 7.717988 7.960742 8.451065 9.239639 5.145606 6.416568 4.307877 2.933956 3.944825 1.100328 2.189361 3.434058 2.726654 4.616868 4.116978 4.892223 8.032522 8.875591 7.189249 7.696435 9.205676 9.306662 10.286883 7.417090 0.000000 2.466457 8.814397 6.432752 5.320840 5.144233 2.753620 4.457541 7.736295 8.238115 8.944054 9.554950 5.188503 6.430283 4.336390 2.970814 4.008298 1.100404 2.188583 2.723904 3.435256 4.115428 4.617494 4.891858 7.826347 9.073530 7.547263 8.336858 9.803786 9.692169 10.568434 7.419591 1.788795 0.000000 6.024122 6.753153 4.972450 6.035485 2.525826 3.268940 1.015642 5.306943 4.977339 6.185063 7.256787 3.864996 6.104537 4.713646 4.420891 2.074355 5.870923 7.342106 8.170489 8.117313 9.545323 9.499505 10.146050 5.220089 5.325478 3.996175 6.077438 6.661750 7.946922 7.938142 7.092479 5.390800 5.452322 0.000000 5.087369 7.795429 5.674373 6.071770 3.269757 2.500572 1.015513 6.391912 6.262673 7.303410 8.337642 4.337618 6.515802 4.664017 3.854389 2.071500 4.469270 5.858467 6.680170 6.631335 8.013000 7.971971 8.587400 6.384803 6.801051 5.283444 6.970794 7.874729 8.863936 9.153085 7.584882 3.947669 4.013261 1.773070 0.000000 3.658420 10.485790 8.215460 6.649388 7.375181 5.116667 6.902834 9.586858 10.324809 10.952437 11.338323 7.164976 7.882138 6.072979 4.910476 6.383992 2.747810 2.178058 1.096715 3.436600 2.178302 3.919786 3.442693 9.623626 11.181092 9.765596 10.323982 11.892385 11.339387 12.365667 8.710617 3.754190 2.514629 7.870784 6.449190 0.000000 3.638876 10.375100 8.136009 6.613265 7.273139 5.033195 6.800249 9.538269 9.772188 9.943698 10.668945 7.078688 7.836499 6.009156 4.845591 6.286025 2.745922 2.177823 3.436400 1.096656 3.919907 2.178311 3.442870 10.016323 10.779611 9.078656 9.022482 10.657123 10.507614 11.759489 8.685056 2.519186 3.756183 7.772155 6.358863 4.341913 0.000000 5.594195 12.669685 10.452225 8.645151 9.766103 7.445106 9.265603 11.877710 12.623142 13.110004 13.455251 9.470677 9.945764 8.262560 7.139786 8.767268 4.719694 3.450791 2.176585 3.919035 1.095778 3.440272 2.180193 11.983878 13.531391 12.080476 12.390904 14.043077 13.328950 14.511265 10.678293 5.565672 4.816236 10.253557 8.735397 2.505705 5.015677 0.000000 5.582064 12.578958 10.390552 8.618255 9.689588 7.388195 9.189385 11.839195 12.175323 12.279414 12.896341 9.406085 9.910479 8.216396 7.095792 8.696358 4.718749 3.450709 3.918872 2.176520 3.440120 1.095797 2.180132 12.302539 13.201740 11.532052 11.328690 13.012887 12.628913 13.998488 10.658409 4.818630 5.567078 10.177996 8.668740 5.015577 2.506050 4.347645 0.000000 6.345680 13.596232 11.386496 9.481335 10.737488 8.352276 10.218233 12.860965 13.430108 13.692476 14.146467 10.412518 10.821827 9.149661 8.013303 9.718747 5.450678 3.941897 3.442997 3.443033 2.181531 2.181728 1.095799 13.160077 14.420788 12.843182 12.829272 14.538595 13.903228 15.242005 11.534370 5.968383 5.968094 11.231119 9.655896 4.348407 4.348604 2.513616 2.513512 0.000000 0.6590237 0.0904179 0.0842423 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= 250 250 250 250 250 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 79139 LenC2= 12300 LenP2D= 37930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.16D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 249 249 249 249 249 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1365.25603653240 -1365.30411338876 -0.048076856365 -1365.53098582422 -0.226872435463 -1365.53606203453 -0.005076210302 -1365.59114560287 -0.055083568341 -1365.59486276233 -0.003717159468 -1365.59537487107 -0.000512108737 -1365.59542217317 -0.000047302101 -1365.59542974747 -0.000007574301 -1365.59545481801 -0.000025070533 -1365.59545482691 -0.000000008904 -1365.59545509116 -0.000000264253 -1365.59545534591 -0.000000254749 -1365.59545536209 -0.000000016173 -1365.59545536306 -0.000000000979 -1365.59545536323 -0.000000000166 -1365.59545536323 0.000000000001 -1365.59545536 17 1.360511501279e+03 -7.059094502669e+03 2.403498619357e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.03719111e+00 1.28395186e+00 7.50554213e-01 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 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003355910 -0.034610672 -0.008616170 -0.008196111 -0.001461302 -0.015976366 0.012483003 -0.002978808 0.003365268 0.008279369 -0.004315741 0.000402857 0.001818407 -0.000364632 0.001263829 -0.016412145 0.022214118 0.005523220 0.001049818 -0.007036087 -0.009125271 0.008762699 0.003366807 -0.012992211 0.002883429 0.018716233 0.003107183 -0.004082596 -0.003135268 0.015901757 -0.004560594 -0.011350375 -0.001826534 0.015855412 0.001381699 -0.000632482 -0.007789686 0.018279795 0.002433189 -0.026948885 0.000704869 -0.002127563 -0.013314288 0.006250325 -0.000294724 0.003897009 -0.009682225 0.001073527 0.003887683 0.027846147 0.007259123 0.003921584 0.008400205 0.002276143 -0.001796770 0.001953639 -0.004049070 -0.002584908 0.000179492 0.004104098 0.005407576 -0.000861656 -0.009575600 0.003724752 -0.005059333 0.009091310 0.008723607 -0.004942325 -0.000362380 0.004057204 0.001468834 0.008479819 -0.000535869 -0.002530457 -0.002604037 -0.000938008 -0.002690927 -0.005397897 0.000238811 -0.000752034 -0.001869731 0.000101398 -0.000142907 -0.001266436 -0.002006570 -0.003505731 0.006165664 -0.001140903 -0.003252867 0.006051203 -0.000025132 -0.001540483 -0.000873087 -0.000501948 -0.004815351 -0.002504207 -0.000609566 -0.005061926 -0.000216757 -0.009727090 0.000910040 0.001308461 0.009197841 -0.000313588 0.002532492 -0.002491671 0.002607649 -0.003450660 -0.003122101 0.000952080 0.003720625 0.002586801 -0.000241861 -0.004019875 0.001890994 -0.002045142 0.003899451 0.004661532 -0.002540234 -0.000178161 0.034610672 0.007916016 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1365.61302393894 -1365.61316190780 -0.000137968866 -1365.61316167075 0.000000237053 -1365.61322844331 -0.000066772559 -1365.61322775037 0.000000692935 -1365.61322890112 -0.000001150751 -1365.61322903706 -0.000000135933 -1365.61322909219 -0.000000055138 -1365.61322909285 -0.000000000658 -1365.61322909321 -0.000000000362 -1365.61322909326 -0.000000000043 -1365.61322909 11 1.359930272994e+03 -7.026886638467e+03 2.387740494920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.089366 -18.781415 -14.058194 -14.016079 -14.000599 -13.998942 -13.994217 -10.007960 -10.004480 -9.975450 -9.975320 -9.958828 -9.955398 -9.930247 -9.925672 -9.918960 -9.915807 -9.913670 -9.906559 -9.906327 -9.906135 -9.905618 -9.905582 -7.690186 -5.713350 -5.707958 -5.700117 -0.969833 -0.941492 -0.911385 -0.834567 -0.826319 -0.803752 -0.779549 -0.728204 -0.726586 -0.697814 -0.688446 -0.673768 -0.666843 -0.616842 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22.551782 22.587721 22.601861 22.617957 22.644941 22.666892 22.668433 22.735919 22.775897 31.455494 31.502239 31.536906 31.548866 31.575530 41.530194 191.730719 121.095975 29.117628 22.043931 22.046045 22.046037 22.045642 22.047103 15.958454 15.960680 15.954729 15.953472 15.955201 15.959507 15.951321 15.956071 15.955642 15.957586 15.956268 15.956250 15.955101 15.956558 15.955134 15.955463 18.393038 17.453013 17.461510 17.472539 2.150692 1.977069 1.884708 2.005228 1.962243 2.131755 1.495220 1.709062 1.676254 1.810239 1.676702 1.606225 1.875556 1.637992 1.796167 1.707677 1.775909 1.520857 1.433206 1.582977 1.469171 1.466456 1.688835 1.365084 1.328096 1.136193 1.343710 1.743997 1.378489 1.183170 1.225768 1.340295 1.604484 1.533092 1.390670 1.259208 1.191743 1.273318 1.454905 1.241391 1.305065 1.302845 1.181115 1.209295 1.378176 1.470060 1.370868 1.774199 2.158184 1.945470 1.491974 2.078036 1.734900 1.175538 1.863063 1.477297 1.820161 1.950633 1.724545 1.812998 1.608513 1.396537 1.917043 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2.708159 2.601015 2.793227 2.802563 2.828166 2.811089 2.834471 2.935550 3.042768 2.903474 2.851267 2.971084 2.930411 2.930525 2.761660 2.927155 3.037828 3.067441 2.789487 2.824895 2.828123 2.760343 2.797921 2.885513 2.623170 2.811517 2.556096 2.728397 3.012216 2.715092 2.762283 2.738199 2.892266 2.835705 2.651108 3.405072 2.984054 2.840750 4.048987 3.919077 3.642688 3.308678 4.333991 5.149970 13.837842 13.875389 13.870767 29.783483 57.407043 57.404586 57.408518 57.401810 57.398072 57.410495 57.409050 57.406485 57.394301 57.404079 57.401156 57.373417 57.387671 57.392756 57.394455 57.380680 80.072034 80.072359 80.070897 80.071223 80.068896 105.844781 495.284675 1.359930272994D+03 PT6022.100S 2018-01-20T20:05:12.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.343747 -0.267706 -0.237333 -0.040961 -0.082935 -0.055161 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0.85360 0.87833 0.87971 0.89275 0.91254 0.91452 0.91616 0.92763 0.94323 0.95058 0.96201 0.96918 0.98226 0.99660 1.01600 1.02916 1.03160 1.04947 1.06657 1.08067 1.09750 1.10800 1.11911 1.12421 1.13671 1.15581 1.16593 1.17606 1.18606 1.22200 1.23835 1.24127 1.26095 1.29982 1.32963 1.34635 1.37936 1.42252 1.46116 1.48223 1.48840 1.55350 1.76286 5.13725 5.16238 5.27680 7.47250 22.32636 22.35965 22.44175 22.45094 22.50269 22.52629 22.52779 22.55178 22.58772 22.60186 22.61796 22.64494 22.66689 22.66843 22.73592 22.77590 31.45549 31.50224 31.53691 31.54887 31.57553 41.53019 191.73072 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74110 1.22725 0.97902 1.00652 1.09072 0.85939 1.78832 1.79685 1.80879 0.21240 0.21109 0.20941 0.57041 0.67984 0.82983 0.29045 0.55015 0.87095 1.13242 0.85932 0.94854 0.91306 1.20251 1.10437 1.09511 0.37267 0.30308 0.33623 1.15924 0.83089 0.82995 0.72597 0.97569 0.98665 1.11540 0.09579 0.10333 0.40075 1.15985 0.83023 0.89180 0.77190 0.98670 1.02644 0.88328 0.02503 0.19411 0.27806 1.15964 0.83045 0.87478 0.73080 1.04860 0.97248 0.93910 0.16587 0.06586 0.29890 1.15962 0.83047 0.87051 0.74286 1.07047 0.96199 0.93153 0.17909 -0.00133 0.30956 1.15905 0.83137 0.82126 0.72349 1.00119 0.96427 1.19177 0.17460 0.20377 0.52064 1.17452 0.81406 0.75559 0.55060 0.73324 0.80429 0.97160 0.03619 0.05354 0.15104 1.17428 0.81421 0.72768 0.63897 0.93287 0.89793 0.84238 0.22903 0.12860 0.07960 1.17428 0.81429 0.72668 0.62380 0.92449 0.84764 0.89637 0.22663 0.08578 0.14782 1.17447 0.81419 0.74876 0.60908 0.92090 0.93243 0.71405 0.16756 0.15150 0.06866 1.17428 0.81405 0.76811 0.25095 0.86956 0.88759 0.83496 0.04978 -0.02101 0.19286 1.17443 0.81414 0.77911 0.44814 0.88417 0.85771 0.81892 0.09482 0.13793 0.20978 1.17421 0.81397 0.75142 0.37347 0.91114 0.85214 0.87560 -0.17682 0.11245 0.21761 1.17441 0.81393 0.74670 0.70821 0.90282 0.87526 0.77788 0.06735 0.04876 0.23833 1.17442 0.81431 0.78128 0.23666 0.87390 0.85654 0.79963 0.31080 0.02715 0.17925 1.17433 0.81409 0.71825 0.85837 0.83382 0.84981 0.96242 0.08963 0.15900 0.34355 1.17440 0.81400 0.75277 0.40048 0.87171 0.79952 0.91130 -0.12247 0.11864 -0.19634 1.17441 0.81405 0.75417 0.54906 0.89670 0.79180 0.91706 0.07364 0.23940 0.16841 1.17441 0.81405 0.75408 0.54977 0.90128 0.78620 0.91810 0.10021 0.20576 0.17410 1.17442 0.81415 0.75626 0.51640 0.89758 0.78341 0.92162 0.06548 0.19072 0.10142 1.17442 0.81415 0.75628 0.51615 0.89342 0.78766 0.92163 0.03336 0.22100 0.10334 1.17443 0.81417 0.75607 0.53172 0.91231 0.78740 0.90026 0.15765 0.21670 -0.01397 0.51681 0.20955 0.51241 0.26087 0.50715 0.20528 0.51315 0.24538 0.51213 0.24638 0.51631 0.25747 0.51619 0.26212 0.50867 0.20262 0.50767 0.20652 0.50825 0.20715 0.48988 0.18411 0.48915 0.18210 0.51557 0.24679 0.51561 0.24710 0.51596 0.25726 0.51599 0.25754 0.51585 0.25524 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 S O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.277522 -0.267318 -0.223655 -0.047393 -0.086501 -0.054763 -0.591420 -0.044663 -0.465547 -0.467792 -0.301609 0.178848 -0.219146 0.094814 -0.353662 -0.053938 -0.803263 0.476002 -0.378705 -0.377969 -0.221468 -0.221417 -0.236740 0.273641 0.226722 0.287572 0.241472 0.241492 0.226218 0.221687 0.288714 0.285814 0.284597 0.326016 0.328749 0.237644 0.237285 0.226774 0.226473 0.228915 0.00000 -9.52625714e-01 1.43667812e+00 1.03806485e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4213 3.6517 2.6385 5.1146 -108.4878 -134.6236 -138.1691 -1.5881 -9.6552 -3.6742 18.6057 -7.5301 -11.0756 -1.5881 -9.6552 -3.6742 -43.8790 102.7713 19.4762 -31.7740 -33.0016 54.2809 22.8838 11.3444 27.1335 2.1353 -12747.0319 -1299.4175 -656.0760 -295.8653 -453.6772 74.0892 -17.7263 -2.5798 -106.8453 -2633.6540 -2373.8877 -392.1661 -184.6741 -9.0567 -14.0490 0 -1365.6132291 7.48E-9 2.037E-5 13.8328882,-5.5984151,-8.2344732,-1.1807355,-7.1783937,-2.7316632 C01 [X(C16H17N5O1S1)] -0.9526257 1.4366781 1.0380649 @ 0.000002731 0.000038082 0.000009508 -0.000012670 -0.000031295 0.000006160 -0.000020372 -0.000009605 -0.000018730 0.000028591 -0.000010501 0.000004420 -0.000006805 0.000004535 -0.000002518 -0.000002247 0.000073202 0.000016810 0.000000431 0.000033739 -0.000034689 0.000079471 0.000064057 0.000001340 -0.000034393 0.000006874 -0.000004965 -0.000014026 -0.000024727 0.000011057 0.000020069 0.000000919 -0.000020126 0.000016063 -0.000023201 0.000003063 -0.000015389 -0.000005719 0.000001537 -0.000026431 0.000046485 0.000003193 0.000026766 -0.000087577 -0.000023944 0.000018073 -0.000025789 0.000017439 -0.000067889 -0.000020647 -0.000010209 0.000020503 0.000010569 0.000006720 0.000001060 -0.000004711 0.000003929 -0.000015584 0.000006249 0.000000218 0.000001522 0.000001385 0.000000504 0.000010261 0.000000004 0.000002760 -0.000002355 -0.000000985 0.000011331 -0.000015651 0.000001461 0.000000470 0.000015692 -0.000002279 -0.000000495 0.000003967 0.000010855 -0.000023133 -0.000002838 0.000005271 -0.000006774 -0.000008909 -0.000013364 -0.000010909 -0.000010607 -0.000011936 0.000006561 -0.000007454 0.000005157 0.000012232 -0.000006600 0.000006206 -0.000000271 0.000016775 -0.000006562 0.000007792 0.000008967 -0.000004480 -0.000001496 0.000000377 -0.000012729 0.000003701 0.000000414 -0.000015156 0.000004339 -0.000001471 -0.000002844 0.000000881 0.000000144 -0.000000508 0.000004753 0.000000547 -0.000000221 0.000004633 -0.000001727 0.000000967 0.000006428 0.000000995 -0.000001181 0.000006477 310.26909999999975 AuxInfo=1/0/N:23,21,22,10,19,20,9,11,17,13,18,8,14,12,15,16,7,4,5,6,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3,11.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2/rA:40SONN2N2N2NCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s8;s9;s2s10;s3s5;s3s4;s4s12;s1s6s14;s5s6s7;s1;s17;s18;s18;s19;s20;s21s22;s8;s9;s9;s10;s10;s11;s11;s13;s17;s17;s7;s7;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000243472 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H17N5OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.26909999999975 0 1 AuxInfo=1/0/N:23,21,22,10,19,20,9,11,17,13,18,8,14,12,15,16,7,4,5,6,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3,11.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2/rA:40SONN2N2N2NCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s8;s9;s2s10;s3s5;s3s4;s4s12;s1s6s14;s5s6s7;s1;s17;s18;s18;s19;s20;s21s22;s8;s9;s9;s10;s10;s11;s11;s13;s17;s17;s7;s7;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12460.inp" -scrdir="/scratch/" chk=000243472-Freq.chk nprocshared=4 mem=7GB #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 000243472 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 32 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 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 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 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000231 0.000057 0.081080 0.027293 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.279669e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1913.6026567133 272 632 272 86 86 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 0 310.26909999999975 AuxInfo=1/0/N:23,21,22,10,19,20,9,11,17,13,18,8,14,12,15,16,7,4,5,6,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3,11.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2/rA:40SONN2N2N2NCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s8;s9;s2s10;s3s5;s3s4;s4s12;s1s6s14;s5s6s7;s1;s17;s18;s18;s19;s20;s21s22;s8;s9;s9;s10;s10;s11;s11;s13;s17;s17;s7;s7;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.308314 0.000000 5.045317 2.397792 0.000000 3.335958 4.156124 2.301475 0.000000 4.675981 4.527557 2.481772 3.650286 0.000000 2.757460 6.471233 4.096097 3.772327 2.466173 0.000000 5.092383 6.845434 4.811136 5.493321 2.348250 2.340519 0.000000 6.515545 1.455433 1.494948 3.734241 3.142117 5.266304 5.426153 0.000000 7.159441 2.394023 2.515091 4.708629 3.260806 5.559625 5.272068 1.541810 0.000000 7.527664 2.438622 3.093121 4.881042 4.343437 6.334085 6.368581 2.405136 1.550425 0.000000 7.941080 1.502913 3.244185 4.874201 5.158820 7.098488 7.389973 2.404401 2.422098 1.545628 0.000000 4.106594 3.749606 1.397043 2.338264 1.360828 2.722279 3.537387 2.587796 3.169565 3.948785 4.473122 0.000000 4.622614 2.824530 1.412587 1.342798 3.581844 4.510918 5.770743 2.596717 3.717249 3.849425 3.630106 2.248732 0.000000 2.804505 4.578634 2.249255 1.408080 2.493549 2.404644 4.109315 3.711484 4.439052 4.920545 5.286435 1.432317 2.172339 0.000000 1.812828 5.948735 3.569604 2.597179 2.863192 1.357634 3.586943 4.957915 5.503255 6.064751 6.608479 2.415416 3.579327 1.419514 0.000000 4.042359 5.835409 3.624526 4.115441 1.372548 1.383763 1.378488 4.486226 4.579359 5.562191 6.441560 2.268369 4.452210 2.731744 2.358977 0.000000 1.920889 8.795132 6.423780 5.094678 5.338564 2.909500 4.856992 7.803185 8.250783 8.776953 9.406000 5.232938 6.289590 4.224699 2.854885 4.269564 0.000000 2.802430 10.056139 7.730287 6.138155 6.824240 4.413949 6.326508 9.156670 9.653506 10.081330 10.648577 6.621982 7.419207 5.487593 4.208328 5.777633 1.508788 0.000000 3.604489 10.782651 8.490263 6.821282 7.664904 5.301264 7.169188 9.909864 10.556870 11.065588 11.514109 7.428880 8.109730 6.269759 5.056823 6.640232 2.544476 1.419282 0.000000 3.593764 10.722625 8.447475 6.801928 7.610108 5.256347 7.113938 9.883799 10.256973 10.516421 11.148774 7.382523 8.085224 6.235441 5.021824 6.587647 2.543567 1.419317 2.442890 0.000000 4.804474 12.031215 9.777969 7.982479 9.047238 6.677877 8.540659 11.220950 11.881410 12.316526 12.733367 8.763722 9.299873 7.549471 6.380497 8.028189 3.844248 2.460834 1.412581 2.823264 0.000000 4.796324 11.977308 9.740691 7.965886 9.000606 6.642005 8.493993 11.197796 11.615279 11.824856 12.403505 8.724269 9.278437 7.520850 6.352606 7.984460 3.843404 2.460617 2.823079 1.412356 2.445968 0.000000 5.304256 12.587841 10.348801 8.500235 9.647224 7.257054 9.132182 11.815531 12.369710 12.668585 13.148565 9.346031 9.835223 8.105077 6.940062 8.623091 4.354881 2.846098 2.449498 2.449570 1.414460 1.414628 0.000000 6.848976 2.076322 2.119822 4.238923 3.283642 5.453327 5.417562 1.103027 2.230873 3.378928 3.271163 2.948287 3.194425 4.109726 5.259109 4.593472 8.042255 9.420167 10.059844 10.273586 11.398963 11.588143 12.107334 0.000000 8.144464 2.805550 3.427344 5.696334 3.971797 6.388338 5.791759 2.161539 1.105029 2.200340 2.830835 4.074705 4.643970 5.411396 6.442557 5.284753 9.167569 10.600793 11.468731 11.250690 12.816515 12.621378 13.351587 2.427237 0.000000 6.682632 3.346679 2.665292 4.697498 2.523699 4.808603 4.305964 2.205461 1.100306 2.240045 3.401973 2.797154 3.968970 4.119783 4.960955 3.736473 7.572699 9.009433 9.966258 9.594200 11.306099 10.978949 11.770139 2.756919 1.794523 0.000000 6.798777 2.986831 2.967264 4.338284 4.150754 5.808668 6.109594 2.836007 2.192994 1.103835 2.196555 3.636360 3.517937 4.382868 5.455397 5.214047 8.058893 9.303483 10.348433 9.640038 11.555968 10.925230 11.822526 3.908129 3.095481 2.478931 0.000000 8.460120 3.346748 4.163131 5.941961 5.123910 7.145032 6.948852 3.374099 2.217126 1.102323 2.210115 4.912152 4.944334 5.920341 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5.087115 2.691557 4.389070 7.717987 7.960742 8.451065 9.239638 5.145606 6.416567 4.307876 2.933956 3.944824 1.100328 2.189361 3.434059 2.726654 4.616869 4.116978 4.892223 8.032522 8.875590 7.189249 7.696434 9.205676 9.306661 10.286883 7.417089 0.000000 2.466457 8.814397 6.432752 5.320839 5.144233 2.753620 4.457540 7.736294 8.238114 8.944054 9.554950 5.188503 6.430282 4.336391 2.970815 4.008298 1.100406 2.188584 2.723904 3.435256 4.115429 4.617494 4.891858 7.826347 9.073530 7.547263 8.336858 9.803787 9.692169 10.568435 7.419591 1.788795 0.000000 6.024122 6.753152 4.972451 6.035484 2.525825 3.268939 1.015642 5.306942 4.977338 6.185063 7.256786 3.864996 6.104536 4.713646 4.420891 2.074355 5.870922 7.342106 8.170489 8.117313 9.545323 9.499505 10.146050 5.220089 5.325478 3.996175 6.077438 6.661750 7.946921 7.938142 7.092478 5.390799 5.452322 0.000000 5.087370 7.795428 5.674373 6.071770 3.269757 2.500572 1.015512 6.391912 6.262673 7.303410 8.337641 4.337618 6.515802 4.664016 3.854389 2.071500 4.469271 5.858468 6.680170 6.631336 8.013001 7.971972 8.587401 6.384802 6.801051 5.283444 6.970794 7.874729 8.863936 9.153085 7.584881 3.947669 4.013261 1.773070 0.000000 3.658421 10.485790 8.215461 6.649388 7.375181 5.116668 6.902834 9.586859 10.324809 10.952438 11.338323 7.164976 7.882138 6.072980 4.910477 6.383992 2.747811 2.178059 1.096715 3.436601 2.178302 3.919786 3.442693 9.623627 11.181093 9.765597 10.323982 11.892386 11.339387 12.365668 8.710617 3.754190 2.514629 7.870784 6.449190 0.000000 3.638876 10.375099 8.136009 6.613264 7.273139 5.033195 6.800249 9.538268 9.772187 9.943698 10.668944 7.078688 7.836498 6.009156 4.845591 6.286024 2.745921 2.177822 3.436400 1.096656 3.919908 2.178311 3.442870 10.016323 10.779611 9.078656 9.022481 10.657123 10.507614 11.759490 8.685055 2.519186 3.756183 7.772155 6.358864 4.341913 0.000000 5.594195 12.669685 10.452226 8.645151 9.766103 7.445106 9.265603 11.877710 12.623141 13.110004 13.455251 9.470678 9.945764 8.262560 7.139786 8.767268 4.719694 3.450791 2.176585 3.919035 1.095778 3.440272 2.180193 11.983878 13.531391 12.080476 12.390904 14.043077 13.328951 14.511265 10.678293 5.565672 4.816236 10.253557 8.735398 2.505705 5.015677 0.000000 5.582064 12.578958 10.390553 8.618255 9.689588 7.388196 9.189385 11.839195 12.175323 12.279414 12.896341 9.406085 9.910479 8.216397 7.095792 8.696358 4.718749 3.450708 3.918872 2.176520 3.440121 1.095798 2.180133 12.302540 13.201740 11.532052 11.328690 13.012888 12.628913 13.998489 10.658409 4.818630 5.567078 10.177996 8.668741 5.015578 2.506050 4.347645 0.000000 6.345679 13.596232 11.386496 9.481334 10.737488 8.352277 10.218233 12.860965 13.430108 13.692477 14.146467 10.412518 10.821826 9.149662 8.013303 9.718747 5.450678 3.941897 3.442997 3.443033 2.181532 2.181728 1.095799 13.160077 14.420789 12.843183 12.829272 14.538595 13.903228 15.242005 11.534369 5.968384 5.968094 11.231119 9.655896 4.348407 4.348604 2.513615 2.513513 0.000000 C16H17N5OS 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 0 310.26909999999975 AuxInfo=1/0/N:23,21,22,10,19,20,9,11,17,13,18,8,14,12,15,16,7,4,5,6,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3,11.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2/rA:40SONN2N2N2NCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s8;s9;s2s10;s3s5;s3s4;s4s12;s1s6s14;s5s6s7;s1;s17;s18;s18;s19;s20;s21s22;s8;s9;s9;s10;s10;s11;s11;s13;s17;s17;s7;s7;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6590237 0.0904179 0.0842423 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 79139 LenC2= 12300 LenP2D= 37930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.16D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 248 249 249 249 249 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1365.28433805429 -1365.32122604142 -0.036887987132 -1365.55158548241 -0.230359440983 -1365.55851649088 -0.006931008471 -1365.60915693400 -0.050640443127 -1365.61268044573 -0.003523511726 -1365.61317840405 -0.000497958316 -1365.61321516575 -0.000036761699 -1365.61322129101 -0.000006125269 -1365.61319322875 0.000028062266 -1365.61319358260 -0.000000353848 -1365.61319352411 0.000000058489 -1365.61319377988 -0.000000255771 -1365.61319379503 -0.000000015154 -1365.61319379615 -0.000000001116 -1365.61319379623 -0.000000000079 -1365.61319379630 -0.000000000078 -1365.61319380 17 1.359930372801e+03 -7.026886730140e+03 2.387740506830e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680122. IVT= 244294 IEndB= 244294 NGot= 939524096 MDV= 250017047 LenX= 250017047 LenY= 249942622 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= 37128 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447874. 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= 37128 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= 1.60D-14 1.00D-09 XBig12= 6.70D+02 1.63D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 2.19D+02 3.01D+00. 120 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 8.50D-01 7.98D-02. 120 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 6.32D-04 1.81D-03. 95 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 1.33D-07 4.04D-05. 14 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 2.16D-11 4.99D-07. 3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 3.17D-15 4.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 592 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.667 -8.710 208.765 2.667 1.361 154.869 574.132 -22.440 435.062 14.179 9.839 290.434 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3587.300S 2018-01-20T20:20:23.000+01:00 -88.08936 -18.78143 -14.05819 -14.01608 -14.00060 -13.99895 -13.99421 -10.00797 -10.00448 -9.97545 -9.97532 -9.95882 -9.95540 -9.93024 -9.92567 -9.91895 -9.91580 -9.91366 -9.90656 -9.90632 -9.90613 -9.90561 -9.90558 -7.69018 -5.71334 -5.70795 -5.70011 -0.96984 -0.94149 -0.91139 -0.83457 -0.82632 -0.80375 -0.77955 -0.72820 -0.72659 -0.69781 -0.68845 -0.67376 -0.66684 -0.61684 -0.58735 -0.58152 -0.57802 -0.55075 -0.54594 -0.53046 -0.52315 -0.50435 -0.48287 -0.46904 -0.45978 -0.45790 -0.44196 -0.43334 -0.42114 -0.41698 -0.41320 -0.40909 -0.39547 -0.39052 -0.38299 -0.37766 -0.37325 -0.36435 -0.35915 -0.35421 -0.33535 -0.32909 -0.32182 -0.31581 -0.30782 -0.30276 -0.29719 -0.28928 -0.28807 -0.26959 -0.26651 -0.23522 -0.23344 -0.22615 -0.22590 -0.21860 -0.20586 -0.19919 -0.18129 -0.06283 -0.04820 -0.03672 -0.02712 0.00066 0.00816 0.03972 0.04814 0.06692 0.07728 0.08198 0.09499 0.09658 0.09941 0.10026 0.10247 0.10557 0.11371 0.12058 0.12532 0.13191 0.13438 0.13907 0.14517 0.15169 0.15598 0.16364 0.16648 0.17408 0.17921 0.18716 0.19312 0.19805 0.20712 0.20948 0.21669 0.22217 0.23191 0.23703 0.24022 0.24387 0.25282 0.25499 0.25884 0.26255 0.26700 0.27043 0.28305 0.28612 0.28735 0.29523 0.30752 0.30934 0.31145 0.31720 0.32287 0.33234 0.33448 0.33829 0.34310 0.34476 0.34860 0.35636 0.36153 0.36432 0.36963 0.37315 0.37824 0.38827 0.39358 0.39881 0.39952 0.40403 0.41020 0.41317 0.42399 0.42520 0.42900 0.43625 0.44011 0.45229 0.45502 0.46099 0.47725 0.48166 0.48264 0.48734 0.49740 0.50977 0.51320 0.54007 0.56022 0.56356 0.57340 0.58226 0.59709 0.60911 0.61607 0.62068 0.63273 0.63578 0.64543 0.65575 0.66989 0.67726 0.69545 0.71270 0.72962 0.74020 0.74497 0.75663 0.76582 0.78303 0.79088 0.82521 0.84420 0.85360 0.87834 0.87971 0.89276 0.91254 0.91452 0.91616 0.92762 0.94322 0.95059 0.96202 0.96916 0.98227 0.99659 1.01601 1.02917 1.03156 1.04947 1.06657 1.08067 1.09752 1.10801 1.11912 1.12421 1.13672 1.15581 1.16594 1.17606 1.18607 1.22200 1.23834 1.24127 1.26093 1.29982 1.32963 1.34635 1.37937 1.42252 1.46116 1.48221 1.48839 1.55349 1.76289 5.13723 5.16238 5.27678 7.47251 22.32637 22.35965 22.44175 22.45094 22.50270 22.52630 22.52779 22.55179 22.58772 22.60186 22.61796 22.64494 22.66690 22.66844 22.73592 22.77590 31.45549 31.50224 31.53690 31.54886 31.57553 41.53017 191.73072 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 S O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.277602 -0.267308 -0.223742 -0.047410 -0.086373 -0.054687 -0.591405 -0.044648 -0.465560 -0.467703 -0.301661 0.178793 -0.219043 0.094862 -0.353690 -0.054128 -0.803390 0.476051 -0.378634 -0.378068 -0.221492 -0.221369 -0.236782 0.273708 0.226705 0.287530 0.241422 0.241476 0.226210 0.221693 0.288705 0.285830 0.284613 0.326020 0.328755 0.237615 0.237322 0.226795 0.226444 0.228939 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O N N N N N C C C C C C C C C C C C C C C C 0.277602 -0.267308 -0.223742 -0.047410 -0.086373 -0.054687 0.063370 0.229060 0.048676 0.015195 0.146242 0.178793 0.069663 0.094862 -0.353690 -0.054128 -0.232947 0.476051 -0.141019 -0.140746 0.005303 0.005075 -0.007842 0.00000 -9.58801574e-01 1.58456024e+00 7.86783281e-01 3.62666878e+02 -8.71018464e+00 2.08764542e+02 2.66673565e+00 1.36109438e+00 1.54869091e+02 -7.5917 -2.8772 0.0008 0.0012 0.0016 5.1678 9.7216 18.6618 25.7058 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 8.4897 18.6009 25.6484 36.7757 42.8795 67.8797 91.2482 105.6427 123.1540 141.7510 157.9475 178.4663 195.2101 254.1022 259.3301 292.5991 319.5643 323.1248 346.5562 400.9232 401.5559 416.5115 431.9635 474.1828 505.5472 507.7110 555.3825 584.5845 590.9771 604.1457 616.9980 621.9835 636.4809 660.5757 673.7363 701.3474 713.7265 758.1801 776.2054 782.6911 791.3033 810.3576 828.0136 836.5869 851.0305 867.4721 879.5945 886.6699 893.0351 915.6262 924.9796 934.4284 960.6875 976.1505 989.7057 995.7103 1026.2409 1026.7793 1029.9639 1049.4382 1072.6290 1074.9645 1112.1151 1121.2200 1143.2194 1159.2745 1172.6976 1177.7861 1187.4072 1194.7363 1216.6049 1218.4566 1242.1251 1266.9240 1279.1569 1302.8577 1305.3235 1317.5638 1324.2614 1325.6645 1335.2594 1343.9705 1374.3212 1384.4141 1429.1940 1439.7885 1444.7077 1468.8338 1474.7865 1484.2200 1489.3107 1492.9726 1514.9767 1561.5138 1593.3572 1604.4347 1614.2354 3010.3654 3024.1398 3027.5169 3049.9548 3055.8399 3072.3635 3097.2682 3112.7374 3121.0957 3122.6251 3125.5697 3136.3234 3147.4477 3164.3018 3259.9582 3567.8269 3726.9278 4.8519 3.9438 4.0818 5.4098 4.7390 4.6239 3.5860 6.2965 4.7322 5.9436 4.5993 4.5971 4.2168 5.3215 5.0268 6.6031 3.8748 2.2864 6.0071 3.9073 2.7981 7.9902 1.2064 3.9331 3.0334 1.3013 5.7848 2.8391 8.0434 4.5282 6.3296 4.2855 5.2756 4.8855 5.4231 1.6426 11.9091 4.7686 2.1790 7.8932 7.7267 4.0653 2.3329 1.5579 1.2506 2.5639 4.8029 1.5322 1.8447 2.7300 1.4647 2.5659 4.5068 1.3918 5.6730 1.3470 2.6632 2.4891 2.7408 1.8972 1.4768 2.6410 2.1057 1.0890 1.3845 1.5279 1.0521 1.7832 1.1133 3.3255 1.6940 1.4792 1.6443 1.5207 3.3363 4.9877 1.4260 1.3558 1.2807 2.1024 1.8422 1.7323 4.7656 8.7610 4.2172 2.2053 1.1140 1.0883 1.0973 2.3680 3.1771 1.1084 9.4686 10.1692 6.1030 1.5040 6.1115 1.0578 1.0654 1.0628 1.0579 1.0882 1.1068 1.1043 1.1032 1.0850 1.0942 1.1018 1.0921 1.0965 1.1017 1.0981 1.0440 1.1059 0.0002 0.0008 0.0016 0.0043 0.0051 0.0126 0.0176 0.0414 0.0423 0.0704 0.0676 0.0863 0.0947 0.2024 0.1992 0.3331 0.2331 0.1406 0.4251 0.3700 0.2658 0.8167 0.1326 0.5210 0.4568 0.1976 1.0513 0.5716 1.6551 0.9738 1.4197 0.9768 1.2592 1.2560 1.4504 0.4760 3.5743 1.6150 0.7735 2.8489 2.8505 1.5729 0.9424 0.6424 0.5337 1.1367 2.1894 0.7097 0.8668 1.3485 0.7383 1.3200 2.4506 0.7814 3.2740 0.7868 1.6526 1.5461 1.7131 1.2310 1.0011 1.7981 1.5344 0.8066 1.0661 1.2098 0.8525 1.4574 0.9248 2.7968 1.4773 1.2938 1.4947 1.4382 3.2164 4.9882 1.4315 1.3868 1.3232 2.1769 1.9352 1.8436 5.3032 9.8932 5.0752 2.6935 1.3699 1.3834 1.4062 3.0735 4.1519 1.4557 12.8041 14.6093 9.1289 2.2812 9.3828 5.6478 5.7405 5.7393 5.7983 5.9874 6.1555 6.2417 6.2980 6.2270 6.2864 6.3420 6.3290 6.3998 6.4993 6.8756 7.8300 9.0502 0.3403 0.6201 0.6233 0.5269 1.5534 1.5407 0.6482 0.4062 0.8890 6.6030 4.1056 1.1333 0.5252 1.8085 0.2674 9.8057 11.7860 1.7640 5.8308 0.5081 0.0367 0.9800 290.1052 7.5399 1.7753 1.3670 18.1018 11.9272 0.5492 4.7830 0.1040 20.5243 7.7416 18.2506 10.3858 60.6844 7.1033 39.2138 28.1059 14.0371 4.0785 8.9947 9.2833 21.1165 0.0251 7.3839 125.7232 0.4072 14.1280 13.5792 4.6677 27.8015 2.2452 0.0220 0.4667 0.1409 56.9672 17.4769 94.5859 8.8689 8.7836 39.2213 22.7932 1.7196 14.8390 30.6758 0.0332 69.0561 1.7772 65.7510 18.2222 81.7257 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