Gaussian 09 GINC-KIMIK2024 CBGUSER 000292426 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 348.24599999999975 0 1 AuxInfo=1/0/N:20,25,23,24,21,22,11,14,15,18,19,10,12,13,16,17,8,9,3,2,4,6,7,5,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,14.3,15.3,16.3,20.1,22.1,23.1/rA:47SO1OOOO1O1NNCCCC3CCC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s9;s2s8s12;s1s11;s3s12;s4s6s10;s5s7s9;s5;s18;s1;s19;s19;s21;s22;s23s24;s10;s11;s11;s12;s8;s14;s14;s15;s15;s9;s18;s18;s3;s4;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1047.inp" -scrdir="/scratch/" chk=000292426.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 000292426 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 32 16 16 16 16 16 16 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 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 18 18 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 14 20 13 15 38 16 39 17 18 16 17 10 13 30 12 17 35 11 16 26 14 27 28 13 15 29 31 32 33 34 19 36 37 21 22 40 41 42 23 43 24 44 25 45 25 46 47 1.8145 1.8059 1.2187 1.4291 0.9835 1.3784 0.9964 1.3773 1.4674 1.2032 1.2151 1.4823 1.3965 1.0245 1.4809 1.4029 1.0319 1.5444 1.5274 1.1338 1.52 1.1127 1.1132 1.5432 1.5485 1.1314 1.1119 1.1111 1.1069 1.1074 1.5009 1.1071 1.1071 1.4032 1.4019 1.0987 1.0954 1.0945 1.3966 1.0943 1.3981 1.0889 1.3992 1.0889 1.3984 1.0887 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 14 15 16 17 10 10 13 12 12 17 8 8 8 11 11 16 10 10 10 14 14 27 9 9 9 13 13 15 2 2 8 1 1 1 11 11 31 3 3 3 12 12 33 4 4 6 5 5 7 5 5 5 19 19 36 18 18 21 1 1 1 40 40 41 19 19 23 19 19 24 21 21 25 22 22 25 23 23 24 1 3 4 5 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 20 38 39 18 13 30 30 17 35 35 11 16 26 16 26 26 14 27 28 27 28 28 13 15 29 15 29 29 8 12 12 11 31 32 31 32 32 12 33 34 33 34 34 6 10 10 7 9 9 19 36 37 36 37 37 21 22 22 40 41 42 41 42 42 23 43 43 24 44 44 25 45 45 25 46 46 24 47 47 103.1926 110.3644 112.6949 116.4598 118.6739 114.9337 120.3856 117.4125 115.9184 118.2658 113.4594 108.8898 108.0968 109.9395 108.5747 107.7095 113.322 108.9148 107.9264 110.9908 110.1858 105.1329 108.7 109.2533 109.7597 111.045 109.7094 108.3617 122.5358 122.0979 115.2483 110.0137 110.4532 106.5192 111.5202 111.6934 106.478 111.3298 103.1949 110.137 111.4972 111.0524 109.3571 120.3354 111.1504 128.5029 124.9537 108.4551 126.5375 109.8204 100.3632 108.9024 113.8333 112.849 110.2858 119.7911 120.2937 119.9151 107.6178 111.8187 112.0331 108.1055 108.1629 108.9554 119.955 119.6845 120.3568 119.9051 120.2478 119.8466 120.0983 119.8714 120.0303 120.1282 119.8634 120.0084 119.9954 119.9983 120.0062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 14 14 14 38 38 38 39 39 18 18 17 17 17 13 13 13 30 30 30 10 10 30 30 17 17 17 35 35 35 12 12 35 35 8 8 8 16 16 16 26 26 26 8 8 11 11 26 26 10 10 10 27 27 27 28 28 28 9 9 15 15 29 29 9 9 9 13 13 13 29 29 29 5 5 36 36 37 37 18 18 22 22 18 18 21 21 19 19 43 43 19 19 44 44 21 21 45 45 22 22 46 46 1 1 1 1 1 1 3 3 3 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 14 14 14 20 20 20 15 15 15 16 16 17 17 18 18 18 10 10 10 10 10 10 13 13 13 13 12 12 12 12 12 12 17 17 17 17 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 11 31 32 40 41 42 12 33 34 6 10 7 9 19 36 37 11 16 26 11 16 26 2 12 2 12 13 15 29 13 15 29 5 7 5 7 14 27 28 14 27 28 14 27 28 4 6 4 6 4 6 1 31 32 1 31 32 1 31 32 2 8 2 8 2 8 3 33 34 3 33 34 3 33 34 21 22 21 22 21 22 23 43 23 43 24 44 24 44 25 45 25 45 25 46 25 46 24 47 24 47 23 47 23 47 82.3506 -41.1894 -156.4271 178.1557 59.5776 -63.071 70.8137 -169.4757 -52.8232 -1.025 -179.9008 8.5293 -168.9495 82.6688 -157.1619 -41.3663 74.8421 -162.3781 -45.6307 -78.0344 44.7454 161.4928 12.9859 -170.89 164.3497 -19.5263 129.8769 -108.8044 9.8827 -17.8119 103.5068 -137.8062 -163.6294 18.9425 -16.7114 165.8605 49.9231 173.9851 -72.3809 -72.2757 51.7863 165.4203 170.1254 -65.8126 47.8214 -40.5417 140.6982 84.3289 -94.4312 -157.536 23.7038 166.9629 -70.122 48.891 44.0399 166.9551 -74.0319 -71.9984 50.9168 169.9298 1.9246 -174.2181 -118.2898 65.5675 121.9501 -54.1926 -90.6718 154.6725 32.4429 29.2137 -85.4419 152.3285 149.7741 35.1184 -87.1112 -84.7557 95.355 163.6361 -16.2532 36.9495 -142.9398 -179.3632 1.3313 0.5264 -178.779 179.2867 -0.978 -0.6024 179.1329 -0.0956 179.9106 179.2051 -0.7886 0.2484 -179.8608 -179.488 0.4028 -0.2594 179.8388 179.7343 -0.1674 0.1829 -179.9154 -179.7077 0.194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 282 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 47 47 47 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= 19701 NPrTT= 99380 LenC2= 15225 LenP2D= 45631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 1.00D-03 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00240 0.00267 0.00291 0.00393 0.00481 0.00509 0.00672 0.00753 0.00968 0.01007 0.01047 0.01218 0.01535 0.01577 0.01691 0.01973 0.02064 0.02081 0.02089 0.02104 0.02105 0.02108 0.02112 0.02119 0.02179 0.02519 0.03539 0.03713 0.03997 0.04505 0.04736 0.04863 0.04930 0.05029 0.05074 0.05310 0.05802 0.05818 0.06155 0.06517 0.06711 0.07040 0.07283 0.08497 0.09832 0.10226 0.11247 0.11618 0.11876 0.12511 0.13919 0.13995 0.14014 0.14478 0.15221 0.15908 0.15945 0.15999 0.16000 0.16000 0.16000 0.16005 0.16025 0.16183 0.16334 0.17532 0.17883 0.18163 0.20257 0.21110 0.21509 0.21874 0.22000 0.22011 0.22241 0.22804 0.22973 0.23503 0.23772 0.24552 0.24934 0.24963 0.25068 0.25196 0.25352 0.25521 0.26052 0.27312 0.27750 0.28441 0.29233 0.30157 0.30338 0.30442 0.30981 0.31986 0.32279 0.32321 0.32446 0.32587 0.32744 0.32880 0.32933 0.32951 0.33174 0.33833 0.34047 0.34305 0.34325 0.34449 0.34939 0.34942 0.34959 0.34977 0.36026 0.38456 0.41173 0.41681 0.41777 0.42505 0.43594 0.44010 0.45372 0.45598 0.45879 0.45936 0.46473 0.48294 0.49421 0.50679 0.50793 0.84235 0.96710 1.01604 RFO step: Lambda=-8.19488992D-08. 1 2 3 0.00174835 0.00000231 0.00000000 0.00000104 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 3.57162 3.56881 2.40506 2.76596 1.87506 2.66185 1.87944 2.64986 2.84446 2.35305 2.38746 2.78179 2.58869 1.93242 2.76699 2.59983 1.94338 2.96354 2.87779 2.09211 2.90507 2.08720 2.08558 2.92367 2.93998 2.09713 2.08573 2.08710 2.08459 2.09195 2.85966 2.08082 2.08522 2.68240 2.68000 2.08111 2.08259 2.08092 2.66922 2.07085 2.66976 2.07314 2.67392 2.07065 2.67317 2.07058 2.07100 1.72894 1.88487 1.91814 2.01347 2.11644 2.04791 2.11855 2.11403 2.02568 2.11550 1.96398 1.94234 1.89524 1.92354 1.85953 1.87492 1.98082 1.88878 1.85430 1.92605 1.92825 1.88170 1.85594 1.93736 1.92518 1.94687 1.92168 1.87748 2.14736 2.11961 2.01618 1.96628 1.86727 1.82555 1.94535 1.95324 1.90005 1.94795 1.83837 1.94996 1.93707 1.88866 1.90170 2.13580 1.95979 2.18704 2.18164 1.91750 2.18404 1.94763 1.79210 1.88107 1.95495 1.95038 1.93047 2.10094 2.10227 2.07997 1.85300 1.91263 1.93642 1.92095 1.91412 1.92550 2.10002 2.07799 2.10511 2.10397 2.08583 2.09338 2.09729 2.09203 2.09386 2.09380 2.09429 2.09509 2.09132 2.09653 2.09533 1.28360 -0.86011 -2.87419 2.85669 0.78266 -1.34785 1.01059 3.11427 -1.10670 -0.00505 -3.11259 0.08778 -3.05513 1.54515 -2.64113 -0.60246 1.25499 -2.85936 -0.79913 -1.86106 0.30777 2.36801 0.07152 -3.06063 -3.09664 0.05438 2.83334 -1.32927 0.75002 -0.05923 2.06135 -2.14255 -3.02482 0.11547 -0.14506 2.99522 1.04547 -3.09368 -1.07689 -1.13370 1.01033 3.02712 3.12059 -1.01855 0.99824 -0.20283 2.97400 1.98867 -1.11768 -2.27529 0.90155 -3.01150 -0.91215 1.22032 1.14832 -3.03552 -0.90305 -0.93099 1.16837 -2.98235 0.09868 -3.05218 -2.01581 1.11651 2.18429 -0.96658 -1.11531 3.12298 1.03719 0.95107 -1.09382 3.10357 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0.00001 -0.00006 0.00005 0.00001 -0.00004 -0.00020 -0.00003 0.00011 0.00003 0.00013 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00111 0.00088 0.00093 -0.00092 -0.00092 -0.00093 -0.00017 -0.00033 0.00002 0.00015 -0.00006 0.00024 0.00008 -0.00030 -0.00032 -0.00033 0.00098 0.00094 0.00109 0.00061 0.00056 0.00072 -0.00053 -0.00044 -0.00014 -0.00006 -0.00035 -0.00047 -0.00046 -0.00083 -0.00095 -0.00095 -0.00026 -0.00041 0.00021 0.00005 0.00103 0.00091 0.00089 0.00102 0.00090 0.00089 0.00084 0.00073 0.00071 -0.00076 -0.00097 -0.00081 -0.00103 -0.00074 -0.00095 -0.00067 -0.00043 -0.00042 -0.00069 -0.00044 -0.00044 -0.00055 -0.00031 -0.00030 -0.00081 -0.00090 -0.00070 -0.00079 -0.00073 -0.00082 0.00094 0.00093 0.00091 0.00085 0.00084 0.00083 0.00092 0.00091 0.00090 0.00014 0.00012 0.00027 0.00025 0.00015 0.00014 -0.00005 -0.00008 -0.00003 -0.00007 0.00002 0.00003 0.00001 0.00002 0.00002 0.00003 0.00005 0.00006 0.00003 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00004 -0.00003 -0.00001 0.00000 -0.00008 0.00008 0.00002 -0.00007 0.00001 -0.00003 -0.00001 -0.00012 0.00003 0.00001 0.00001 0.00003 0.00001 -0.00001 0.00006 -0.00001 0.00003 -0.00002 -0.00004 -0.00004 -0.00004 0.00003 -0.00002 -0.00013 0.00003 -0.00001 0.00002 0.00005 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00011 -0.00005 0.00004 0.00003 0.00005 -0.00004 0.00003 0.00012 0.00000 -0.00016 -0.00004 0.00001 0.00006 0.00003 0.00007 0.00001 -0.00016 0.00009 -0.00004 0.00004 -0.00004 0.00002 -0.00006 0.00001 0.00003 -0.00004 0.00004 0.00000 0.00003 0.00014 -0.00022 0.00010 -0.00005 0.00000 0.00001 0.00011 -0.00001 -0.00012 -0.00013 0.00015 0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00004 -0.00009 -0.00002 0.00006 0.00004 0.00003 -0.00003 0.00002 0.00001 -0.00005 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0.00002 -0.00003 -0.00002 -0.00003 -0.00004 -0.00001 -0.00002 3.57155 3.56888 2.40508 2.76589 1.87507 2.66182 1.87943 2.64974 2.84449 2.35306 2.38746 2.78181 2.58871 1.93241 2.76705 2.59982 1.94341 2.96351 2.87775 2.09207 2.90503 2.08723 2.08556 2.92355 2.94001 2.09713 2.08575 2.08715 2.08457 2.09194 2.85964 2.08080 2.08522 2.68239 2.67998 2.08112 2.08261 2.08094 2.66921 2.07085 2.66973 2.07314 2.67391 2.07065 2.67316 2.07058 2.07100 1.72895 1.88490 1.91813 2.01336 2.11639 2.04794 2.11858 2.11408 2.02564 2.11553 1.96410 1.94234 1.89508 1.92351 1.85954 1.87498 1.98086 1.88886 1.85431 1.92590 1.92834 1.88165 1.85598 1.93732 1.92520 1.94681 1.92168 1.87752 2.14732 2.11965 2.01618 1.96631 1.86740 1.82533 1.94545 1.95319 1.90005 1.94796 1.83848 1.94995 1.93695 1.88853 1.90185 2.13584 1.95978 2.18702 2.18166 1.91750 2.18402 1.94759 1.79201 1.88105 1.95501 1.95042 1.93049 2.10092 2.10229 2.07998 1.85294 1.91255 1.93640 1.92097 1.91415 1.92560 2.10002 2.07800 2.10511 2.10396 2.08583 2.09339 2.09728 2.09203 2.09387 2.09381 2.09428 2.09509 2.09132 2.09654 2.09533 1.28542 -0.85852 -2.87255 2.85604 0.78205 -1.34852 1.01038 3.11400 -1.10674 -0.00483 -3.11273 0.08814 -3.05524 1.54489 -2.64139 -0.60274 1.25576 -2.85855 -0.79835 -1.86102 0.30786 2.36806 0.07063 -3.06141 -3.09679 0.05436 2.83268 -1.33000 0.74932 -0.06006 2.06045 -2.14342 -3.02467 0.11514 -0.14474 2.99506 1.04630 -3.09298 -1.07620 -1.13293 1.01098 3.02775 3.12130 -1.01797 0.99880 -0.20329 2.97317 1.98834 -1.11839 -2.27558 0.90088 -3.01195 -0.91234 1.22017 1.14786 -3.03571 -0.90320 -0.93134 1.16827 -2.98241 0.09772 -3.05326 -2.01671 1.11549 2.18338 -0.96761 -1.11420 3.12403 1.03821 0.95217 -1.09279 3.10457 3.06127 1.01631 -1.06951 -1.56735 1.57479 2.71763 -0.42341 0.54022 -2.60082 3.13795 0.00838 -0.00419 -3.13375 -3.13828 0.00066 0.00386 -3.14040 0.00235 3.14002 3.13173 -0.01379 -0.00168 -3.13956 -3.14060 0.00470 -0.00013 3.13840 -3.13779 0.00074 -0.00021 -3.13874 3.13767 -0.00086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000012 0.008172 0.001749 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.815187e-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 R44 R45 R46 R47 1 1 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 18 18 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 14 20 13 15 38 16 39 17 18 16 17 10 13 30 12 17 35 11 16 26 14 27 28 13 15 29 31 32 33 34 19 36 37 21 22 40 41 42 23 43 24 44 25 45 25 46 47 1.89 1.8885 1.2727 1.4637 0.9922 1.4086 0.9946 1.4022 1.5052 1.2452 1.2634 1.4721 1.3699 1.0226 1.4642 1.3758 1.0284 1.5682 1.5229 1.1071 1.5373 1.1045 1.1036 1.5471 1.5558 1.1098 1.1037 1.1044 1.1031 1.107 1.5133 1.1011 1.1034 1.4195 1.4182 1.1013 1.1021 1.1012 1.4125 1.0958 1.4128 1.0971 1.415 1.0957 1.4146 1.0957 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-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 A75 A76 A77 A78 A79 14 15 16 17 10 10 13 12 12 17 8 8 8 11 11 16 10 10 10 14 14 27 9 9 9 13 13 15 2 2 8 1 1 1 11 11 31 3 3 3 12 12 33 4 4 6 5 5 7 5 5 5 19 19 36 18 18 21 1 1 1 40 40 41 19 19 23 19 19 24 21 21 25 22 22 25 23 23 24 1 3 4 5 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 20 38 39 18 13 30 30 17 35 35 11 16 26 16 26 26 14 27 28 27 28 28 13 15 29 15 29 29 8 12 12 11 31 32 31 32 32 12 33 34 33 34 34 6 10 10 7 9 9 19 36 37 36 37 37 21 22 22 40 41 42 41 42 42 23 43 43 24 44 44 25 45 45 25 46 46 24 47 47 99.061 107.9954 109.9016 115.3631 121.2629 117.3366 121.3839 121.1251 116.0627 121.2094 112.5275 111.288 108.5894 110.211 106.5429 107.4251 113.4928 108.2194 106.2437 110.3547 110.4806 107.8133 106.3376 111.0024 110.3046 111.5474 110.1039 107.572 123.0347 121.4446 115.5185 112.6597 106.9865 104.5962 111.4605 111.9123 108.8647 111.6094 105.3309 111.7245 110.986 108.2121 108.9593 122.3725 112.2874 125.3082 124.999 109.8645 125.1364 111.5909 102.6797 107.7772 112.0105 111.7484 110.6076 120.3753 120.4513 119.1734 106.169 109.5854 110.949 110.0621 109.6713 110.323 120.3223 119.0602 120.614 120.5485 119.5095 119.9418 120.1658 119.8643 119.9695 119.9659 119.9938 120.0399 119.8237 120.1225 120.0536 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 14 14 14 38 38 38 39 39 18 18 17 17 17 13 13 13 30 30 30 10 10 30 30 17 17 17 35 35 35 12 12 35 35 8 8 8 16 16 16 26 26 26 8 8 11 11 26 26 10 10 10 27 27 27 28 28 28 9 9 15 15 29 29 9 9 9 13 13 13 29 29 29 5 5 36 36 37 37 18 18 22 22 18 18 21 21 19 19 43 43 19 19 44 44 21 21 45 45 22 22 46 1 1 1 1 1 1 3 3 3 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 14 14 14 20 20 20 15 15 15 16 16 17 17 18 18 18 10 10 10 10 10 10 13 13 13 13 12 12 12 12 12 12 17 17 17 17 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 11 31 32 40 41 42 12 33 34 6 10 7 9 19 36 37 11 16 26 11 16 26 2 12 2 12 13 15 29 13 15 29 5 7 5 7 14 27 28 14 27 28 14 27 28 4 6 4 6 4 6 1 31 32 1 31 32 1 31 32 2 8 2 8 2 8 3 33 34 3 33 34 3 33 34 21 22 21 22 21 22 23 43 23 43 24 44 24 44 25 45 25 45 25 46 25 46 24 47 24 47 23 47 23 73.5446 -49.2806 -164.6789 163.6763 44.8431 -77.2264 57.9023 178.4345 -63.4094 -0.2891 -178.3382 5.0292 -175.0458 88.5306 -151.3258 -34.5186 71.9058 -163.8293 -45.7866 -106.6309 17.6341 135.6767 4.098 -175.3613 -177.4247 3.116 162.3385 -76.1616 42.973 -3.3935 118.1064 -122.759 -173.3092 6.6157 -8.3116 171.6133 59.9009 -177.2548 -61.7012 -64.9564 57.8879 173.4415 178.7969 -58.3588 57.1948 -11.6214 170.3977 113.9422 -64.0386 -130.3643 51.6549 -172.5462 -52.2622 69.9194 65.7937 -173.9223 -51.7407 -53.3415 66.9424 -170.876 5.654 -174.8773 -115.4973 63.9714 125.1504 -55.3809 -63.9028 178.9338 59.4265 54.4922 -62.6711 177.8216 175.335 58.1717 -61.3357 -89.8093 90.2232 155.6967 -24.2707 30.9472 -149.0202 179.7926 0.4798 -0.2396 -179.5523 -179.8101 0.036 0.222 -179.9319 0.134 179.9073 179.4361 -0.7907 -0.0983 -179.8847 -179.9437 0.2699 -0.0077 179.8161 -179.7807 0.0432 -0.0103 -179.8343 179.776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.24599999999975 AuxInfo=1/0/N:20,25,23,24,21,22,11,14,15,18,19,10,12,13,16,17,8,9,3,2,4,6,7,5,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,14.3,15.3,16.3,20.1,22.1,23.1/rA:47SO1OOOO1O1NNCCCC3CCC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s9;s2s8s12;s1s11;s3s12;s4s6s10;s5s7s9;s5;s18;s1;s19;s19;s21;s22;s23s24;s10;s11;s11;s12;s8;s14;s14;s15;s15;s9;s18;s18;s3;s4;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.580556 0.000000 4.442058 3.396181 0.000000 4.643812 4.856883 4.956029 0.000000 9.314104 4.361939 5.380967 8.320226 0.000000 5.364466 5.036127 6.332962 2.241204 8.923894 0.000000 9.040431 4.638569 4.930475 7.248553 2.300244 8.247729 0.000000 4.747131 2.294850 3.130467 2.674391 5.759901 3.534765 5.066135 0.000000 7.151200 2.691449 3.210385 6.298077 2.255758 7.134185 2.339732 3.730939 0.000000 4.147944 2.788986 4.054648 2.398350 6.880409 2.463466 6.445614 1.482311 4.933618 0.000000 2.736947 3.325435 3.839000 3.146600 7.524348 3.326095 7.303772 2.530826 5.473585 1.544386 0.000000 6.209491 2.421833 2.459648 4.902092 3.617302 5.975194 2.852885 2.483976 1.480911 3.856796 4.509070 0.000000 5.329139 1.218717 2.716006 4.069611 4.474628 4.730752 4.145953 1.396540 2.457605 2.476720 3.202834 1.543161 0.000000 1.814537 4.185863 3.315741 3.114711 7.948238 4.116728 7.472257 2.973301 5.742803 2.560136 1.520011 4.636671 3.721981 0.000000 5.648173 3.480452 1.429106 5.024905 4.583605 6.512198 3.676126 3.071868 2.470443 4.371960 4.634914 1.548452 2.548568 4.259965 0.000000 4.628514 4.214577 5.160523 1.378408 8.065798 1.203203 7.324868 2.448673 6.148346 1.527353 2.515310 4.917538 3.737739 3.146839 5.342325 0.000000 8.502987 3.831201 4.448565 7.198902 1.377314 8.027842 1.215109 4.751114 1.402894 6.022603 6.744618 2.464589 3.590855 7.028340 3.437647 7.101837 0.000000 10.739432 5.780957 6.682180 9.531122 1.467424 10.159549 2.751023 7.059569 3.613197 8.227967 8.949258 4.870642 5.839825 9.345913 5.756983 9.331532 2.418969 0.000000 11.163010 6.677556 6.896571 10.287148 2.428925 11.145626 3.308177 7.846783 4.210151 9.093018 9.670948 5.458969 6.628769 9.871206 5.984690 10.223056 3.126989 1.500914 0.000000 1.805911 5.411478 4.071945 5.948966 8.733778 6.632500 8.812111 5.258017 6.718118 4.902328 3.465288 6.102781 5.374803 2.837181 5.470713 5.808772 8.109786 10.157563 10.452853 0.000000 11.171282 7.087266 6.765151 10.132270 3.216798 11.237510 3.103819 7.878373 4.440154 9.237582 9.833165 5.427973 6.797079 9.846982 5.707632 10.256182 3.347163 2.512848 1.403182 10.559945 0.000000 11.796367 7.446512 7.623360 11.357839 3.317104 12.158671 4.628746 8.835928 5.113050 10.003987 10.439243 6.468932 7.544332 10.648699 6.897616 11.231811 4.249317 2.518066 1.401854 10.898304 2.428193 0.000000 11.818651 8.169971 7.390906 11.078911 4.457944 12.327918 4.335059 8.894369 5.490120 10.267693 10.741809 6.419284 7.840162 10.609246 6.416732 11.294079 4.571689 3.796602 2.424150 11.110138 1.396618 2.799696 0.000000 12.411705 8.484581 8.183686 12.209037 4.531981 13.172954 5.528911 9.752505 6.047650 10.962581 11.299886 7.320247 8.496441 11.357442 7.494192 12.186692 5.267990 3.800805 2.423666 11.433347 2.798716 1.398094 2.422769 0.000000 12.424606 8.812922 8.078781 12.082470 4.998554 13.253364 5.410383 9.781133 6.212633 11.085840 11.442882 7.300505 8.631298 11.341274 7.279939 12.217517 5.402963 4.299807 2.798942 11.537033 2.422454 2.423424 1.399207 1.398431 0.000000 4.922758 2.527741 4.726122 3.316733 6.696212 2.657461 6.535732 2.127673 4.994927 1.133846 2.187767 4.167819 2.662524 3.513706 4.981932 2.161481 6.012399 8.029577 9.029005 5.490858 9.329912 9.898843 10.442989 10.954943 11.206513 0.000000 2.808779 4.180997 4.919167 3.499443 8.488331 3.117229 8.335419 3.468393 6.508288 2.176525 1.112677 5.578587 4.204533 2.181784 5.745761 2.680463 7.763359 9.914713 10.691744 3.763318 10.901400 11.437358 11.830057 12.326503 12.512480 2.544004 0.000000 3.045316 2.821087 3.626944 4.154888 6.993558 4.216052 7.094140 2.869700 5.045767 2.163962 1.113219 4.348483 3.034136 2.171973 4.543147 3.453246 6.374678 8.450013 9.153420 3.156842 9.434539 9.808218 10.330949 10.674425 10.920169 2.408882 1.767492 0.000000 6.926682 3.159285 3.357762 4.826536 3.827298 5.969292 2.436712 2.740110 2.146186 4.191353 5.116426 1.131419 2.199796 5.238312 2.186685 4.971727 2.523597 4.862586 5.522319 7.027312 5.346365 6.695276 6.404782 7.566280 7.441596 4.503916 6.140968 5.137892 0.000000 4.694640 3.192363 2.995134 2.282953 6.182391 3.782285 5.155722 1.024462 4.080650 2.127707 2.953016 2.650303 2.108837 2.891173 2.817093 2.616497 5.028599 7.415695 8.075503 5.354578 7.928621 9.117827 8.859612 9.937333 9.822125 3.009978 3.889864 3.475455 2.727511 0.000000 2.437018 3.859740 2.248545 3.533160 7.187571 4.835831 6.667590 2.775518 4.950108 2.920934 2.187884 3.869917 3.252286 1.111938 3.264190 3.731432 6.235229 8.560040 8.974356 2.873915 8.889139 9.741101 9.589688 10.384347 10.316013 3.864781 3.107325 2.478800 4.549213 2.574947 0.000000 2.381928 4.836483 3.893581 2.369962 8.495091 3.738090 7.741421 3.137605 6.272090 2.759395 2.189408 5.000330 4.183540 1.111091 4.594529 2.791103 7.458351 9.838933 10.376755 3.758238 10.243528 11.252222 11.010782 11.954604 11.844047 3.837686 2.642075 3.104871 5.390670 2.780002 1.780955 0.000000 5.585561 4.142992 1.997431 4.469517 5.457750 6.233315 4.167183 3.070268 3.403470 4.372432 4.714323 2.208872 3.031569 4.129837 1.106896 5.052663 4.198591 6.540018 6.764453 5.714053 6.325542 7.765399 6.992592 8.316413 7.968747 5.152085 5.786602 4.876740 2.396444 2.462818 3.193720 4.197677 0.000000 6.482562 4.255568 2.087701 6.094392 4.317651 7.612359 3.428047 4.149655 2.551703 5.459025 5.668967 2.203668 3.468585 5.239669 1.107447 6.446073 3.249069 5.340620 5.311379 6.102867 4.908435 6.169110 5.468309 6.622234 6.309428 6.013231 6.779889 5.480978 2.722453 3.899822 4.186932 5.600177 1.806729 0.000000 6.993327 2.263840 3.431857 6.563023 2.382443 7.144560 3.215333 3.900903 1.031937 4.864463 5.264860 2.143344 2.510718 5.711959 3.098114 6.219541 2.098608 3.847451 4.531891 6.412707 5.019756 5.224641 6.052490 6.224776 6.590735 4.765438 6.233372 4.657889 2.969241 4.446742 5.005622 6.383521 4.101274 3.266526 0.000000 11.220799 6.066178 7.356975 10.125744 1.990833 10.546226 3.725192 7.594517 4.239675 8.637952 9.341351 5.567335 6.328535 9.874751 6.557401 9.790427 3.221952 1.107073 2.195724 10.574182 3.445726 2.681088 4.606783 4.068691 4.855144 8.306261 10.245728 8.762238 5.638622 8.066885 9.150769 10.431839 7.399244 6.213848 4.228880 0.000000 11.050403 6.026460 7.010211 9.366937 2.105131 10.005282 2.462496 7.045171 3.931761 8.258094 9.139365 4.957218 5.955366 9.542194 5.932392 9.220927 2.575142 1.107095 2.183772 10.636051 2.728407 3.381668 4.089210 4.550734 4.833076 8.069779 10.098569 8.757229 4.694933 7.345782 8.789903 9.924676 6.570308 5.588157 4.338051 1.816902 0.000000 4.752503 3.320378 0.983497 5.742782 5.038997 6.901222 5.004926 3.690363 3.031278 4.506668 4.173265 2.739843 2.967212 3.842467 1.996953 5.773985 4.323656 6.369897 6.537878 4.016722 6.551448 7.116358 7.148138 7.669774 7.686830 5.004140 5.213746 3.696185 3.789005 3.770834 2.852698 4.595049 2.839369 2.325152 3.023566 6.958124 6.842534 0.000000 5.272206 5.803161 5.883327 0.996423 9.180376 2.373601 7.991587 3.626211 7.205481 3.293548 4.004168 5.793010 5.019556 3.920467 5.898004 1.988142 8.032763 10.342295 11.111959 6.722812 10.906912 12.223841 11.851572 13.072669 12.902406 4.103427 4.176509 5.055907 5.604310 3.193010 4.409790 3.032722 5.245962 6.939466 7.508887 10.950503 10.109197 6.700577 0.000000 2.381088 6.448323 5.070681 6.877337 9.693548 7.489555 9.844957 6.343908 7.732544 5.914321 4.426320 7.173117 6.463574 3.798866 6.485708 6.742551 9.121250 11.107373 11.346354 1.098716 11.462806 11.712402 11.944824 12.185847 12.300300 6.469430 4.545843 4.125280 8.109820 6.424367 3.913141 4.618984 6.718918 7.048594 7.391670 11.498764 11.631262 4.958562 7.589707 0.000000 2.435481 5.341199 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4.592425 13.349132 5.706693 9.771769 6.267170 10.905696 10.960937 7.483646 8.520463 11.092467 7.422937 12.226938 5.418484 3.845126 2.458439 9.608804 2.828282 1.412774 2.448288 0.000000 11.279740 8.750191 7.030631 12.116672 5.101354 13.473348 5.633679 9.854361 6.499861 11.065545 11.108281 7.529549 8.702758 11.054937 7.211217 12.306676 5.608449 4.353426 2.840162 9.610918 2.450704 2.448141 1.414977 1.414580 0.000000 5.015995 2.629255 5.186909 3.209855 6.976220 2.728068 6.895966 2.105154 4.962558 1.107096 2.161881 4.172112 2.681305 3.512449 5.017799 2.134132 6.244583 8.429712 9.289321 5.288472 9.642924 10.012978 10.644304 10.981801 11.276500 0.000000 3.107043 4.045643 5.484938 3.934447 8.504335 2.837081 8.428280 3.455083 6.407118 2.182293 1.104501 5.571258 4.149749 2.182750 5.836139 2.738800 7.768039 9.986819 10.571661 3.985479 10.804305 11.153799 11.577331 11.905255 12.107049 2.454852 0.000000 2.998106 2.621712 3.996371 4.367463 6.902508 4.072031 7.006029 2.750222 4.877490 2.155379 1.103640 4.248153 2.901411 2.183705 4.522681 3.456648 6.246219 8.382695 8.885085 2.947522 9.152520 9.410802 9.897200 10.137678 10.368007 2.415817 1.784307 0.000000 6.892378 3.207667 3.427114 4.560956 3.969882 6.166239 2.717162 2.737615 2.122088 4.169849 5.134053 1.109755 2.192149 5.430139 2.166669 4.965808 2.689342 5.061638 5.880079 6.353300 5.884878 7.015157 7.008918 7.983100 7.981842 4.465453 6.126129 5.020234 0.000000 5.109405 3.240655 3.676467 2.130897 6.236773 3.814293 5.216276 1.022591 4.020802 2.143636 3.184489 2.622355 2.093148 3.333731 2.927279 2.569923 5.053280 7.498273 8.194952 5.258500 8.145953 9.193991 9.092668 10.043788 9.998807 2.924931 4.094050 3.585690 2.598988 0.000000 2.451378 3.999941 3.165589 3.529597 7.383651 4.319210 6.692908 2.716313 5.180353 2.810858 2.196140 4.069645 3.374560 1.103722 3.540029 3.424050 6.354641 8.703900 9.014839 2.885030 8.876397 9.755591 9.488331 10.316855 10.192201 3.809590 3.106422 2.590038 4.670336 2.791069 0.000000 2.417452 5.097953 4.958143 3.233689 8.967061 3.326526 8.287024 3.580267 6.722511 2.955527 2.202346 5.553306 4.593989 1.104448 5.222224 2.890979 7.947397 10.331976 10.737360 3.813831 10.638430 11.476544 11.279742 12.074685 11.982407 3.920525 2.500813 3.108999 5.995342 3.621059 1.796191 0.000000 5.258645 3.976172 2.052564 4.205013 5.459067 5.984849 4.077410 2.820570 3.445777 4.093575 4.464836 2.206029 2.848921 4.033128 1.103120 4.765168 4.165156 6.519396 6.833511 4.850213 6.473982 7.851971 7.207647 8.468659 8.177892 4.889622 5.546177 4.510463 2.501203 2.378564 2.993249 4.545424 0.000000 6.556180 4.406288 2.137133 5.826962 4.181326 7.564508 2.623375 4.070690 2.720321 5.460852 5.840098 2.173114 3.507354 5.574107 1.107013 6.328326 2.907889 5.008917 5.166912 5.689893 4.696716 6.249140 5.449230 6.834536 6.483852 6.043222 6.942799 5.610259 2.482135 3.824310 4.549163 6.230482 1.798849 0.000000 6.778927 2.125272 3.376042 6.337021 2.430254 7.162569 3.253672 3.784302 1.028395 4.768890 5.199200 2.127139 2.418222 5.849347 3.216545 6.121697 2.101565 3.931552 4.685224 5.656276 5.251291 5.356829 6.305795 6.395357 6.816198 4.663623 6.090000 4.504541 2.876208 4.365868 5.316136 6.768313 4.129160 3.624003 0.000000 10.938084 6.418149 6.774778 10.179522 2.050802 11.267954 3.753733 7.861656 4.301501 8.993955 9.557885 5.646705 6.588706 10.113690 6.395543 10.204604 3.264840 1.101122 2.179775 9.558651 3.436544 2.693639 4.612100 4.090118 4.874591 8.802167 10.442257 8.850186 5.784003 8.179563 9.434440 11.008556 7.414212 5.997945 4.362418 0.000000 10.654352 6.365619 6.200565 9.392180 2.120737 10.798142 2.411669 7.301402 3.882471 8.603354 9.295603 4.939980 6.178159 9.671476 5.522949 9.656747 2.546131 1.103449 2.178305 9.420217 2.714094 3.415828 4.101564 4.597830 4.872102 8.583202 10.266625 8.748416 4.841483 7.399820 8.866918 10.465400 6.440271 4.918155 4.359907 1.812558 0.000000 5.260057 3.470958 0.992238 6.346662 4.104856 7.455820 3.930543 4.078439 2.613463 5.094684 4.924561 2.650012 3.195067 4.799139 2.006055 6.343246 3.376770 5.246028 5.226377 3.888128 5.149370 5.841159 5.695737 6.329705 6.263859 5.543133 5.960497 4.315250 3.663194 4.363182 3.988862 5.753846 2.877658 2.414880 2.876527 6.037896 5.647443 0.000000 6.032250 5.805798 6.496858 0.994554 9.216378 2.416652 8.077015 3.598580 7.050968 3.301301 4.254160 5.676531 4.944158 4.247908 5.861563 1.981670 8.038013 10.446983 11.222193 7.032723 11.123976 12.258337 12.063454 13.118124 13.028674 3.989651 4.528710 5.212600 5.419794 3.080864 4.287527 3.678534 5.028028 6.667312 7.312162 11.081846 10.240299 7.295665 0.000000 2.436737 5.647750 4.274685 7.272643 8.287344 7.401773 8.369476 5.866353 6.667694 5.805027 4.472120 6.300511 5.753494 3.821759 5.609788 6.796711 7.739834 9.519109 9.369797 1.101277 9.327245 9.597917 9.510131 9.776885 9.734153 6.371644 4.932009 4.001056 7.294076 6.299110 3.830307 4.647572 5.669921 6.370292 6.475803 10.148235 10.059251 4.480477 8.016016 0.000000 2.485241 4.301297 2.561061 5.909381 6.889625 6.451895 6.711195 4.304471 5.085683 4.561677 3.551583 4.568418 4.159091 2.888709 3.824241 5.620756 6.167258 8.143603 8.119485 1.102061 8.024337 8.561148 8.373533 8.890599 8.801251 5.231078 4.353701 3.116076 5.530047 4.659898 2.477924 3.851267 3.881295 4.639811 5.049191 8.847188 8.566281 2.958407 6.732707 1.805554 0.000000 2.503239 4.090946 3.819503 6.410172 7.245464 6.334335 7.569081 4.688207 5.559066 4.519445 3.246668 5.272227 4.447272 3.216869 5.010009 5.725253 6.772262 8.606160 8.701133 1.101177 8.880590 8.962455 9.299521 9.378849 9.542337 4.875784 3.727866 2.481333 6.286941 5.347297 3.365091 4.240513 5.197457 5.917945 5.182016 9.123115 9.165212 3.913528 7.238798 1.800513 1.808342 0.000000 10.213994 7.054488 5.526810 9.609303 3.402945 11.263625 2.631883 7.631179 4.435741 9.025841 9.473268 5.182919 6.635652 9.455396 5.019001 10.042550 3.237795 2.739119 2.174139 8.908297 1.095846 3.436406 2.184612 3.924060 3.447365 9.291627 10.539122 8.970553 5.246816 7.556692 8.496554 10.227859 5.877632 4.089953 5.154194 3.760056 2.507163 5.044947 10.444410 9.369301 7.927615 8.912432 0.000000 11.155083 7.379148 7.165352 11.546931 3.421400 12.516258 5.251852 9.056374 5.454224 10.101790 10.308200 6.862154 7.717411 10.734166 7.253423 11.460796 4.651463 2.747854 2.178880 9.507382 3.440842 1.097058 3.921013 2.178677 3.442070 9.973437 11.177711 9.444226 7.316470 9.461910 10.072129 11.735612 8.349022 6.853807 5.355749 2.471519 3.736486 6.249728 12.505157 9.851619 8.877534 9.067332 4.340480 0.000000 10.981134 8.768252 6.528770 11.331710 5.399773 12.977615 4.958204 9.365890 6.343709 10.698654 10.852497 7.034638 8.405486 10.595688 6.449053 11.757288 5.386524 4.720005 3.447777 9.516706 2.176502 3.919693 1.095742 3.441480 2.179870 11.076457 11.921185 10.292593 7.307135 9.288458 9.610948 11.394715 7.245846 5.511133 6.954702 5.567327 4.806779 6.009441 12.165960 9.703012 8.557272 9.654983 2.516220 5.016750 0.000000 11.854737 9.023160 7.959149 13.009868 5.405557 14.071248 6.723909 10.553096 7.087300 11.613359 11.580711 8.344187 9.276397 11.744477 8.303627 12.982842 6.333314 4.721638 3.449619 10.072707 3.923981 2.178117 3.441986 1.095704 2.180237 11.646085 12.480974 10.699589 8.906047 10.889621 11.022769 12.759219 9.359446 7.783681 7.097662 4.787385 5.546422 7.046082 13.969808 10.162831 9.437973 9.789991 5.019756 2.508092 4.347902 0.000000 11.771981 9.625866 7.679895 12.915680 6.162781 14.279520 6.613627 10.688241 7.449938 11.878427 11.826901 8.416916 9.571848 11.680944 7.965100 13.115551 6.620349 5.449349 3.936084 10.075664 3.443748 3.441482 2.181663 2.180566 1.095924 12.135484 12.820541 11.084091 8.903838 10.815525 10.814377 12.603275 8.888068 7.231034 7.761809 5.950565 5.947887 6.940341 13.820008 10.089059 9.287478 10.066020 4.354246 4.347599 2.512334 2.511942 0.000000 0.3605243 0.0753324 0.0676738 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= 278 278 278 279 279 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 19701 NPrTT= 99380 LenC2= 15375 LenP2D= 46175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 1.11D-03 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 277 278 278 279 279 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1579.72419183866 -1579.60596985272 0.118221985944 -1580.08075819939 -0.474788346668 -1580.09763846946 -0.016880270075 -1580.26218268106 -0.164544211595 -1580.26834186043 -0.006159179376 -1580.27041277094 -0.002070910507 -1580.27059622385 -0.000183452912 -1580.27062177702 -0.000025553170 -1580.27075642040 -0.000134643380 -1580.27075735881 -0.000000938404 -1580.27075551043 0.000001848373 -1580.27075921156 -0.000003701124 -1580.27075928138 -0.000000069823 -1580.27075928281 -0.000000001427 -1580.27075928315 -0.000000000347 -1580.27075928319 -0.000000000037 -1580.27075928321 -0.000000000017 -1580.27075928 18 1.574868437339e+03 -8.357798613125e+03 2.879290940905e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295880 IEndB= 295880 NGot= 939524096 MDV= 939336363 LenX= 939336363 LenY= 939244718 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -9.51907554e-01 8.60293878e-01 2.43183095e-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 41 42 43 44 45 46 47 16 8 8 8 8 8 8 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 1 1 1 1 1 0.036365708 0.013882476 0.010113498 -0.002757857 -0.022544997 -0.066499044 0.016750071 0.014999960 -0.016453973 -0.008493903 0.021270122 0.022188510 0.009611805 -0.001357476 -0.015987013 0.043313704 -0.054774641 -0.011245945 -0.011466187 -0.005835191 0.062475002 -0.003622445 0.006709039 -0.010035211 0.003831158 -0.013065989 0.010319696 -0.006556229 -0.022114273 -0.003865495 -0.001297390 -0.007529882 -0.013435886 -0.015384745 0.001716434 0.009324361 0.010955624 0.015217084 0.068164473 -0.013207379 -0.003363528 0.016122335 -0.000906641 -0.002267053 0.019261903 -0.034544958 0.031701963 -0.004311979 0.028269734 0.016290402 -0.056521298 -0.004621752 -0.012001275 -0.004856665 0.000685913 -0.011975793 -0.000859794 -0.014646033 0.007867815 -0.016481842 0.003780730 -0.002148094 0.011190239 -0.000790752 -0.001787262 -0.005394906 0.000270421 0.005415185 0.008142137 -0.004749636 0.003518501 -0.009240159 -0.005948875 0.009018943 0.001099014 0.002936715 0.013408737 0.011825864 -0.002401765 0.001230853 0.003553544 0.000696123 -0.000530599 0.004424929 -0.000126520 0.005911466 -0.013885805 -0.002821865 -0.002760925 0.001592627 0.004461367 -0.001561756 -0.002500879 0.000571718 0.000969416 -0.005721569 -0.004006106 -0.001668819 0.001006878 -0.002108803 -0.005661360 0.003636388 -0.002461407 -0.002239376 0.004300531 -0.006302899 0.001833058 0.004664996 -0.000793410 0.001543003 -0.000955581 -0.001811463 0.001010171 -0.005397763 -0.000557789 -0.001695093 -0.004275805 0.002088009 0.000853369 -0.000464749 -0.004124850 0.002565713 0.002872810 -0.001912029 -0.003521463 -0.004607895 -0.000495644 -0.001118108 -0.000002986 0.000284389 -0.003487699 -0.003940906 -0.000324402 0.002309619 0.004040736 -0.002716771 0.001762694 -0.003674439 -0.002912683 0.004004628 0.000297116 0.068164473 0.015550543 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1580.30547680433 -1580.30550218013 -0.000025375799 -1580.30550028835 0.000001891771 -1580.30550297065 -0.000002682296 -1580.30550302276 -0.000000052110 -1580.30550304280 -0.000000020043 -1580.30550304381 -0.000000001010 -1580.30550304386 -0.000000000050 -1580.30550304385 0.000000000015 -1580.30550304 9 1.573705431817e+03 -8.337363426933e+03 2.869694849081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295880 IEndB= 295880 NGot= 939524096 MDV= 939336363 LenX= 939336363 LenY= 939244718 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 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 O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.068581 -18.843120 -18.802996 -18.795002 -18.775479 -18.760975 -18.752544 -14.053050 -14.037241 -10.066950 -10.051275 -10.026900 -9.983670 -9.973637 -9.964904 -9.959801 -9.926064 -9.920705 -9.916698 -9.913356 -9.913115 -9.912569 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0.971580 0.987101 0.997335 1.003732 1.020625 1.025116 1.028710 1.053265 1.063162 1.073355 1.085283 1.104567 1.109909 1.113623 1.124239 1.132542 1.148008 1.169585 1.181722 1.185546 1.211151 1.234401 1.245178 1.256276 1.272690 1.301554 1.321113 1.346772 1.378074 1.477915 1.483443 1.497429 1.605321 1.648367 1.672240 1.694674 1.709986 1.742594 5.152559 5.164247 5.210871 7.404201 22.294606 22.355344 22.374349 22.411711 22.516536 22.531494 22.547899 22.556334 22.561000 22.590375 22.591224 22.607562 22.645019 22.648732 22.667261 22.769885 31.485885 31.493422 41.427237 41.471477 41.509225 41.520164 41.539698 41.542584 191.640699 121.096401 29.116265 29.116081 29.116765 29.118749 29.117567 29.117634 22.044438 22.044989 15.956676 15.959095 15.956933 15.957929 15.957235 15.959089 15.957969 15.957617 15.955421 15.956984 15.956308 15.954991 15.956086 15.955922 15.954803 15.956739 18.393322 17.453505 17.460734 17.474260 2.508147 2.399057 2.409693 2.851892 2.531465 2.757899 2.081460 2.132503 1.502775 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2.936735 2.723447 2.883257 3.077668 3.781658 2.968573 3.646127 4.849183 4.925210 5.192117 5.150927 4.990993 5.228154 13.859298 13.873335 13.882964 29.711537 57.409210 57.400715 57.404221 57.404586 57.409769 57.401925 57.406480 57.397588 57.394803 57.398073 57.393370 57.390633 57.380142 57.386810 57.395437 57.381199 80.074018 80.073303 105.852723 105.851721 105.842071 105.845999 105.843987 105.844303 495.162008 1.573705431817D+03 PT11918.500S 2018-04-10T02:30:30.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S O O O O O O 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 H H H H H 0.218387 -0.231203 -0.436182 -0.447157 -0.260117 -0.176099 -0.265472 -0.393457 -0.400416 -0.161619 -0.368080 -0.275694 0.234282 -0.803697 -0.347766 0.141557 0.297573 -0.502408 0.484139 -0.874257 -0.367355 -0.410346 -0.240479 -0.227970 -0.237765 0.292888 0.251019 0.255847 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143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74105 1.22735 0.97770 1.00874 1.07377 0.85878 1.79418 1.79914 1.80161 0.21199 0.21146 0.21089 0.64004 0.70039 0.73471 0.50852 0.65847 0.67087 1.13251 0.85920 0.97000 0.86874 1.30220 1.04677 1.03129 0.45695 0.38906 0.22555 1.13234 0.85951 0.94501 0.90749 1.18720 1.20909 1.04374 0.41356 0.45947 0.27806 1.13234 0.85943 0.95032 0.88557 1.18830 1.25766 1.00525 0.42702 0.51302 0.23335 1.13241 0.85929 0.95110 0.89282 0.98271 1.27218 1.15735 0.19885 0.47264 0.35903 1.13255 0.85911 0.98019 0.85233 1.06425 1.01849 1.28865 0.22345 0.34542 0.44003 1.13250 0.85921 0.96909 0.86246 1.26642 1.08539 1.03536 0.42748 0.41577 0.25439 1.15912 0.83113 0.82119 0.72657 0.95271 1.16906 1.00284 0.09419 0.46832 0.17214 1.15910 0.83120 0.81946 0.71539 0.94175 1.18313 1.00582 0.08235 0.48019 0.19131 1.17433 0.81408 0.73440 0.60476 0.77566 0.94219 0.89188 -0.00154 0.13178 0.06478 1.17431 0.81417 0.72700 0.62700 0.94727 0.82404 0.88362 0.19452 -0.00128 0.15644 1.17431 0.81404 0.72760 0.63498 0.80832 0.91457 0.88896 0.07343 0.09901 0.12892 1.17452 0.81408 0.78683 0.25760 0.88779 0.74371 0.85334 0.06492 0.14563 0.02966 1.17433 0.81423 0.71219 0.80657 0.94824 0.82336 0.86840 0.26980 0.11873 0.18860 1.17443 0.81419 0.74436 0.61065 0.98036 0.79283 0.80688 0.26031 0.07602 0.07750 1.17468 0.81385 0.80792 0.26723 0.88244 0.72953 0.80909 0.10735 0.17659 0.09087 1.17451 0.81434 0.80125 0.13885 0.85147 0.78095 0.83909 0.05904 0.15006 0.08926 1.17441 0.81407 0.74276 0.71568 0.67240 0.93206 0.98773 0.05580 0.14579 0.23568 1.17440 0.81404 0.75843 0.36686 0.80648 0.87659 0.90500 0.14411 -0.12426 -0.18607 1.17427 0.81438 0.72021 0.83229 0.81536 0.94211 0.93560 0.15726 0.23433 0.23506 1.17441 0.81403 0.75516 0.56253 0.79029 0.89160 0.92359 0.20794 0.05610 0.19612 1.17441 0.81406 0.75501 0.54567 0.79207 0.90518 0.90788 0.19483 0.14524 0.14866 1.17442 0.81415 0.75601 0.52100 0.78892 0.90280 0.91187 0.17676 0.09745 0.08495 1.17442 0.81416 0.75591 0.52105 0.79590 0.89016 0.91785 0.21334 0.01901 0.12420 1.17443 0.81417 0.75701 0.53211 0.79144 0.91071 0.89593 0.21111 0.14881 -0.00316 0.50398 0.19479 0.50906 0.23821 0.51007 0.21590 0.50692 0.22744 0.48471 0.15896 0.50900 0.22177 0.51141 0.22355 0.51695 0.27932 0.51014 0.23036 0.47121 0.15775 0.51493 0.26161 0.50850 0.24835 0.48238 0.16114 0.46758 0.13557 0.50686 0.24424 0.50326 0.19652 0.50929 0.23650 0.51184 0.21803 0.51565 0.24970 0.51574 0.25554 0.51587 0.25586 0.51572 0.25378 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S O O O O O O 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 H H H H H 0.170347 -0.282263 -0.435479 -0.452250 -0.278362 -0.204475 -0.308073 -0.397286 -0.409706 -0.132325 -0.347118 -0.264165 0.241913 -0.724439 -0.337540 0.140461 0.301193 -0.476382 0.464426 -0.860876 -0.371759 -0.383013 -0.228311 -0.226016 -0.232565 0.301238 0.252738 0.274029 0.265639 0.356325 0.269233 0.265037 0.203725 0.259502 0.371038 0.223458 0.243157 0.356481 0.396845 0.248903 0.300217 0.254208 0.270132 0.234649 0.228728 0.228276 0.230507 0.00000 -8.14521210e-01 -2.68272938e-01 9.20464427e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0703 -0.6819 2.3396 3.1976 -165.9839 -158.5430 -144.1966 -11.0493 24.6940 -4.6075 -9.7427 -2.3018 12.0445 -11.0493 24.6940 -4.6075 -416.6249 -99.7800 4.2827 -157.2157 -34.9766 49.5199 -29.8136 -30.9619 -8.5415 -17.2148 -18089.0692 -2584.7609 -1246.1298 118.8412 396.8573 166.3631 346.5027 -94.2283 339.0651 -3299.5394 -2559.8080 -612.1452 100.0394 -110.3189 -8.0766 0 -1580.305503 5.9E-9 1.546E-5 -7.2434562,-1.7113637,8.9548199,-8.2148989,18.3593818,-3.4255477 C01 [X(C16H22N2O6S1)] -0.8145212 -0.2682729 0.9204644 @ 0.000044285 -0.000018581 0.000019226 -0.000002349 -0.000002323 -0.000028702 -0.000015838 -0.000011335 0.000027462 -0.000013953 -0.000006177 -0.000013374 0.000040884 -0.000015584 0.000017461 0.000008205 -0.000020207 -0.000010160 -0.000006742 -0.000019548 0.000013918 -0.000006019 0.000002254 0.000015655 -0.000019584 -0.000009977 0.000022612 0.000005167 -0.000015880 -0.000009777 0.000010683 -0.000003178 0.000015407 0.000022607 -0.000033356 -0.000000442 -0.000016379 0.000004039 0.000042830 -0.000033642 0.000006838 -0.000029786 0.000028375 0.000042437 -0.000008816 -0.000010459 0.000032686 0.000015386 -0.000047490 0.000028071 -0.000063473 -0.000016294 0.000017945 0.000017562 -0.000002039 0.000005958 -0.000007805 -0.000032175 -0.000007266 -0.000007908 -0.000007562 0.000004581 -0.000000692 0.000003100 0.000013166 0.000003008 -0.000002244 -0.000004141 -0.000003955 0.000005254 -0.000003642 0.000004413 0.000003989 -0.000002899 0.000003105 -0.000012869 0.000005575 0.000010402 0.000004648 0.000014045 -0.000002311 0.000007449 -0.000014831 0.000005862 -0.000005356 0.000000001 -0.000005464 -0.000000912 -0.000002738 -0.000004618 -0.000001086 -0.000005000 0.000006316 0.000019950 0.000016781 -0.000002349 0.000003769 -0.000016385 -0.000008784 -0.000005516 -0.000005840 -0.000010370 0.000003069 0.000006483 -0.000019525 0.000014975 0.000000551 -0.000006188 0.000008534 -0.000001063 -0.000001995 -0.000005464 -0.000003511 -0.000004583 0.000000598 -0.000004111 -0.000003714 0.000006723 0.000001353 0.000010566 0.000002314 0.000008247 0.000011767 0.000011538 0.000005941 0.000000885 0.000002737 0.000002670 -0.000004527 0.000000275 0.000001628 -0.000003093 0.000002093 0.000000519 -0.000000174 0.000000581 0.000003017 -0.000000517 0.000002168 0.000002788 -0.000000741 348.24599999999975 AuxInfo=1/0/N:20,25,23,24,21,22,11,14,15,18,19,10,12,13,16,17,8,9,3,2,4,6,7,5,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,14.3,15.3,16.3,20.1,22.1,23.1/rA:47SO1OOOO1O1NNCCCC3CCC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s9;s2s8s12;s1s11;s3s12;s4s6s10;s5s7s9;s5;s18;s1;s19;s19;s21;s22;s23s24;s10;s11;s11;s12;s8;s14;s14;s15;s15;s9;s18;s18;s3;s4;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000292426 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C16H22N2O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.24599999999975 0 1 AuxInfo=1/0/N:20,25,23,24,21,22,11,14,15,18,19,10,12,13,16,17,8,9,3,2,4,6,7,5,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,14.3,15.3,16.3,20.1,22.1,23.1/rA:47SO1OOOO1O1NNCCCC3CCC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s9;s2s8s12;s1s11;s3s12;s4s6s10;s5s7s9;s5;s18;s1;s19;s19;s21;s22;s23s24;s10;s11;s11;s12;s8;s14;s14;s15;s15;s9;s18;s18;s3;s4;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2096.inp" -scrdir="/scratch/" chk=000292426-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 000292426 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 32 16 16 16 16 16 16 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 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000213 0.000057 0.105044 0.025135 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.179847e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2313.6576939075 302 700 302 98 98 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.24599999999975 AuxInfo=1/0/N:20,25,23,24,21,22,11,14,15,18,19,10,12,13,16,17,8,9,3,2,4,6,7,5,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,14.3,15.3,16.3,20.1,22.1,23.1/rA:47SO1OOOO1O1NNCCCC3CCC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s9;s2s8s12;s1s11;s3s12;s4s6s10;s5s7s9;s5;s18;s1;s19;s19;s21;s22;s23s24;s10;s11;s11;s12;s8;s14;s14;s15;s15;s9;s18;s18;s3;s4;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.330649 0.000000 4.692568 3.518610 0.000000 5.440897 4.836285 5.579896 0.000000 8.934363 4.537988 4.790817 8.285238 0.000000 5.305332 5.212638 6.816879 2.326543 9.396135 0.000000 8.676787 4.898990 4.203143 7.235975 2.365302 8.843754 0.000000 4.770588 2.323187 3.537622 2.606510 5.901671 3.657042 5.278978 0.000000 6.908132 2.645129 2.991003 6.095899 2.273780 7.244017 2.342981 3.668936 0.000000 4.294257 2.835313 4.570652 2.435217 7.063452 2.462020 6.690406 1.472059 4.887540 0.000000 2.859058 3.253744 4.411530 3.489335 7.577768 3.105092 7.391500 2.528881 5.426366 1.568236 0.000000 6.108621 2.463294 2.498002 4.734252 3.660798 6.112392 2.871226 2.469067 1.464228 3.857054 4.536206 0.000000 5.216653 1.272701 2.956274 3.957148 4.616392 4.857954 4.335324 1.369877 2.410828 2.477207 3.188337 1.547142 0.000000 1.890022 4.225151 4.083087 3.579249 8.073727 3.742120 7.575968 3.073932 5.871748 2.597062 1.537297 4.828939 3.838113 0.000000 5.588853 3.516773 1.463680 4.968496 4.424371 6.559258 3.251872 3.064172 2.489433 4.402868 4.733548 1.555768 2.565560 4.524342 0.000000 4.892368 4.291548 5.684724 1.408588 8.300846 1.245182 7.641153 2.472614 6.111990 1.522861 2.535471 4.916600 3.749819 3.106931 5.337330 0.000000 8.143987 3.987815 3.842749 7.126979 1.402243 8.455837 1.263388 4.870220 1.375769 6.168921 6.773511 2.473715 3.706559 7.131636 3.185496 7.298401 0.000000 10.294244 6.034666 5.938144 9.547247 1.505226 10.791524 2.792600 7.269073 3.654245 8.493985 9.040005 4.923758 6.034762 9.459196 5.506089 9.672773 2.457689 0.000000 10.445323 6.789536 5.992497 10.306726 2.496404 11.610945 3.439008 7.997104 4.371798 9.239225 9.588721 5.589392 6.768254 9.828169 5.794315 10.460356 3.253317 1.513266 0.000000 1.888531 4.647806 3.591799 6.253833 7.629044 6.404289 7.650997 4.784810 5.850107 4.713221 3.423217 5.382627 4.718952 2.874539 4.820536 5.750608 7.007425 8.934650 8.940126 0.000000 10.396579 7.247409 5.787224 10.246505 3.347087 11.760409 3.321872 8.104224 4.705419 9.433916 9.762531 5.656757 7.002765 9.790610 5.524805 10.560142 3.566785 2.545037 1.419467 8.945361 0.000000 10.922438 7.420634 6.718737 11.312427 3.350846 12.447698 4.757598 8.886887 5.267935 10.023653 10.221920 6.582010 7.595691 10.501692 6.775687 11.338891 4.353973 2.544909 1.418193 9.280747 2.447187 0.000000 10.820720 8.226224 6.341352 11.188004 4.588019 12.709457 4.576676 9.064380 5.800663 10.364974 10.532594 6.682668 7.994958 10.420425 6.299927 11.507133 4.806894 3.843406 2.456524 9.284037 1.412493 2.823956 0.000000 11.328086 8.380467 7.203136 12.173071 4.592425 13.349132 5.706693 9.771769 6.267170 10.905696 10.960936 7.483646 8.520463 11.092467 7.422936 12.226938 5.418484 3.845126 2.458439 9.608804 2.828282 1.412774 2.448288 0.000000 11.279740 8.750191 7.030631 12.116672 5.101354 13.473349 5.633679 9.854361 6.499862 11.065546 11.108281 7.529550 8.702759 11.054937 7.211217 12.306677 5.608449 4.353426 2.840162 9.610919 2.450704 2.448140 1.414978 1.414579 0.000000 5.015994 2.629255 5.186909 3.209854 6.976220 2.728069 6.895966 2.105153 4.962557 1.107096 2.161880 4.172112 2.681305 3.512449 5.017799 2.134132 6.244583 8.429712 9.289321 5.288472 9.642924 10.012978 10.644304 10.981801 11.276500 0.000000 3.107043 4.045643 5.484938 3.934447 8.504335 2.837081 8.428280 3.455083 6.407118 2.182293 1.104501 5.571258 4.149749 2.182750 5.836139 2.738800 7.768039 9.986820 10.571661 3.985479 10.804305 11.153799 11.577330 11.905254 12.107050 2.454852 0.000000 2.998106 2.621712 3.996371 4.367462 6.902508 4.072031 7.006029 2.750222 4.877490 2.155379 1.103640 4.248153 2.901411 2.183704 4.522681 3.456648 6.246219 8.382696 8.885085 2.947523 9.152520 9.410802 9.897200 10.137679 10.368008 2.415817 1.784306 0.000000 6.892378 3.207667 3.427114 4.560956 3.969882 6.166240 2.717162 2.737615 2.122087 4.169849 5.134053 1.109755 2.192149 5.430138 2.166669 4.965809 2.689342 5.061638 5.880079 6.353300 5.884877 7.015157 7.008917 7.983100 7.981842 4.465453 6.126130 5.020234 0.000000 5.109405 3.240655 3.676468 2.130897 6.236773 3.814293 5.216276 1.022591 4.020801 2.143637 3.184489 2.622355 2.093148 3.333731 2.927280 2.569923 5.053280 7.498273 8.194952 5.258501 8.145953 9.193991 9.092667 10.043788 9.998807 2.924931 4.094051 3.585691 2.598988 0.000000 2.451377 3.999941 3.165589 3.529597 7.383651 4.319211 6.692908 2.716313 5.180352 2.810858 2.196140 4.069645 3.374560 1.103722 3.540029 3.424050 6.354641 8.703901 9.014838 2.885029 8.876397 9.755590 9.488331 10.316855 10.192201 3.809590 3.106423 2.590038 4.670336 2.791070 0.000000 2.417452 5.097953 4.958143 3.233689 8.967061 3.326526 8.287024 3.580267 6.722511 2.955527 2.202346 5.553306 4.593989 1.104448 5.222224 2.890978 7.947397 10.331976 10.737359 3.813830 10.638430 11.476544 11.279742 12.074685 11.982407 3.920525 2.500813 3.108998 5.995342 3.621060 1.796191 0.000000 5.258644 3.976171 2.052564 4.205013 5.459067 5.984849 4.077410 2.820570 3.445777 4.093575 4.464835 2.206029 2.848921 4.033127 1.103120 4.765168 4.165156 6.519396 6.833512 4.850212 6.473983 7.851971 7.207647 8.468659 8.177892 4.889622 5.546176 4.510463 2.501203 2.378565 2.993248 4.545423 0.000000 6.556180 4.406288 2.137133 5.826961 4.181326 7.564508 2.623376 4.070690 2.720321 5.460851 5.840097 2.173114 3.507354 5.574106 1.107013 6.328326 2.907889 5.008918 5.166912 5.689893 4.696716 6.249141 5.449230 6.834536 6.483853 6.043221 6.942799 5.610258 2.482135 3.824309 4.549162 6.230482 1.798849 0.000000 6.778928 2.125272 3.376042 6.337021 2.430254 7.162569 3.253672 3.784303 1.028395 4.768891 5.199201 2.127140 2.418223 5.849347 3.216545 6.121698 2.101565 3.931552 4.685224 5.656276 5.251291 5.356828 6.305795 6.395356 6.816198 4.663623 6.090001 4.504542 2.876208 4.365868 5.316136 6.768314 4.129161 3.624003 0.000000 10.938084 6.418148 6.774778 10.179521 2.050802 11.267954 3.753732 7.861655 4.301501 8.993955 9.557885 5.646705 6.588706 10.113689 6.395542 10.204604 3.264840 1.101122 2.179774 9.558651 3.436544 2.693639 4.612100 4.090119 4.874592 8.802167 10.442257 8.850186 5.784002 8.179562 9.434440 11.008556 7.414212 5.997945 4.362417 0.000000 10.654352 6.365618 6.200565 9.392180 2.120737 10.798142 2.411668 7.301402 3.882471 8.603354 9.295602 4.939980 6.178159 9.671475 5.522948 9.656747 2.546131 1.103449 2.178304 9.420217 2.714093 3.415827 4.101564 4.597830 4.872101 8.583202 10.266625 8.748416 4.841483 7.399819 8.866917 10.465400 6.440271 4.918155 4.359906 1.812558 0.000000 5.260056 3.470958 0.992238 6.346661 4.104856 7.455820 3.930544 4.078439 2.613463 5.094684 4.924560 2.650012 3.195067 4.799138 2.006054 6.343246 3.376770 5.246028 5.226377 3.888128 5.149370 5.841159 5.695737 6.329705 6.263860 5.543133 5.960496 4.315249 3.663193 4.363182 3.988861 5.753846 2.877657 2.414880 2.876527 6.037896 5.647443 0.000000 6.032250 5.805798 6.496858 0.994555 9.216378 2.416652 8.077015 3.598580 7.050968 3.301300 4.254160 5.676531 4.944158 4.247907 5.861564 1.981671 8.038013 10.446984 11.222193 7.032723 11.123976 12.258337 12.063453 13.118124 13.028674 3.989651 4.528710 5.212600 5.419794 3.080864 4.287527 3.678534 5.028027 6.667311 7.312162 11.081846 10.240299 7.295664 0.000000 2.436738 5.647750 4.274685 7.272643 8.287344 7.401774 8.369476 5.866353 6.667694 5.805028 4.472121 6.300511 5.753495 3.821759 5.609789 6.796712 7.739834 9.519109 9.369797 1.101278 9.327245 9.597917 9.510131 9.776885 9.734153 6.371645 4.932010 4.001056 7.294076 6.299111 3.830308 4.647573 5.669921 6.370292 6.475804 10.148235 10.059251 4.480477 8.016016 0.000000 2.485240 4.301296 2.561061 5.909381 6.889625 6.451895 6.711196 4.304471 5.085683 4.561678 3.551582 4.568418 4.159091 2.888709 3.824241 5.620755 6.167258 8.143604 8.119485 1.102061 8.024337 8.561148 8.373533 8.890599 8.801252 5.231078 4.353700 3.116076 5.530047 4.659899 2.477924 3.851267 3.881295 4.639811 5.049191 8.847188 8.566281 2.958407 6.732707 1.805554 0.000000 2.503239 4.090947 3.819503 6.410171 7.245464 6.334336 7.569081 4.688207 5.559067 4.519445 3.246668 5.272227 4.447272 3.216869 5.010009 5.725253 6.772262 8.606161 8.701133 1.101177 8.880591 8.962455 9.299521 9.378849 9.542337 4.875784 3.727866 2.481333 6.286941 5.347298 3.365091 4.240513 5.197457 5.917945 5.182017 9.123115 9.165212 3.913528 7.238798 1.800513 1.808341 0.000000 10.213994 7.054488 5.526811 9.609303 3.402945 11.263626 2.631883 7.631179 4.435742 9.025842 9.473268 5.182920 6.635652 9.455396 5.019001 10.042551 3.237795 2.739119 2.174140 8.908297 1.095846 3.436406 2.184611 3.924060 3.447365 9.291627 10.539122 8.970553 5.246816 7.556692 8.496554 10.227859 5.877632 4.089953 5.154194 3.760056 2.507163 5.044947 10.444410 9.369301 7.927615 8.912433 0.000000 11.155083 7.379148 7.165352 11.546931 3.421400 12.516258 5.251852 9.056374 5.454225 10.101791 10.308200 6.862155 7.717412 10.734165 7.253423 11.460797 4.651463 2.747854 2.178881 9.507382 3.440842 1.097058 3.921013 2.178677 3.442070 9.973437 11.177711 9.444227 7.316470 9.461910 10.072129 11.735612 8.349022 6.853808 5.355749 2.471520 3.736486 6.249729 12.505157 9.851619 8.877534 9.067332 4.340481 0.000000 10.981134 8.768252 6.528770 11.331710 5.399773 12.977616 4.958203 9.365890 6.343710 10.698655 10.852497 7.034638 8.405486 10.595688 6.449053 11.757288 5.386524 4.720005 3.447778 9.516707 2.176502 3.919692 1.095741 3.441480 2.179870 11.076457 11.921185 10.292593 7.307135 9.288458 9.610948 11.394715 7.245846 5.511134 6.954702 5.567327 4.806778 6.009441 12.165960 9.703012 8.557273 9.654983 2.516219 5.016750 0.000000 11.854737 9.023159 7.959149 13.009867 5.405557 14.071248 6.723908 10.553096 7.087300 11.613360 11.580710 8.344187 9.276397 11.744476 8.303626 12.982842 6.333313 4.721638 3.449619 10.072707 3.923980 2.178116 3.441985 1.095704 2.180236 11.646085 12.480974 10.699589 8.906046 10.889621 11.022768 12.759218 9.359445 7.783681 7.097662 4.787386 5.546421 7.046082 13.969808 10.162830 9.437973 9.789991 5.019755 2.508092 4.347902 0.000000 11.771980 9.625865 7.679895 12.915680 6.162780 14.279520 6.613627 10.688240 7.449938 11.878427 11.826900 8.416916 9.571848 11.680943 7.965099 13.115551 6.620348 5.449349 3.936084 10.075664 3.443747 3.441481 2.181663 2.180565 1.095923 12.135483 12.820540 11.084090 8.903837 10.815524 10.814376 12.603274 8.888068 7.231034 7.761808 5.950565 5.947886 6.940341 13.820008 10.089058 9.287478 10.066020 4.354245 4.347598 2.512334 2.511941 0.000000 C16H22N2O6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.24599999999975 AuxInfo=1/0/N:20,25,23,24,21,22,11,14,15,18,19,10,12,13,16,17,8,9,3,2,4,6,7,5,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,14.3,15.3,16.3,20.1,22.1,23.1/rA:47SO1OOOO1O1NNCCCC3CCC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s9;s2s8s12;s1s11;s3s12;s4s6s10;s5s7s9;s5;s18;s1;s19;s19;s21;s22;s23s24;s10;s11;s11;s12;s8;s14;s14;s15;s15;s9;s18;s18;s3;s4;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3605244 0.0753324 0.0676738 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= 19701 NPrTT= 99380 LenC2= 15375 LenP2D= 46175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 1.11D-03 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 279 279 279 280 282 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1579.75272329945 -1579.48717238698 0.265550912468 -1580.08206821393 -0.594895826955 -1579.93102827079 0.151039943139 -1580.25194958879 -0.320921318000 -1580.30043795601 -0.048488367217 -1580.30464589900 -0.004207942991 -1580.30536786404 -0.000721965035 -1580.30546495172 -0.000097087685 -1580.30546979943 -0.000004847708 -1580.30545906448 0.000010734945 -1580.30546072778 -0.000001663297 -1580.30546007785 0.000000649932 -1580.30546165526 -0.000001577413 -1580.30546176080 -0.000000105542 -1580.30546176436 -0.000000003552 -1580.30546176444 -0.000000000087 -1580.30546176455 -0.000000000108 -1580.30546176462 -0.000000000071 -1580.30546176 19 1.573705566846e+03 -8.337363602657e+03 2.869694880139e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296380 IEndB= 296380 NGot= 939524096 MDV= 939335863 LenX= 939335863 LenY= 939244218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523320 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 3.23D+02 6.49D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 1.40D+02 3.12D+00. 141 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 4.42D-01 7.76D-02. 141 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 2.39D-04 1.32D-03. 105 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 3.07D-08 1.18D-05. 9 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 2.80D-12 1.37D-07. 3 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 1.14D-15 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 681 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.025 -31.084 205.827 9.580 -5.601 193.135 376.997 -60.942 346.765 17.876 -26.062 413.317 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6256.200S 2018-04-10T02:56:48.000+02:00 -88.06858 -18.84312 -18.80298 -18.79500 -18.77548 -18.76098 -18.75253 -14.05308 -14.03723 -10.06695 -10.05124 -10.02692 -9.98367 -9.97363 -9.96491 -9.95980 -9.92606 -9.92071 -9.91670 -9.91336 -9.91312 -9.91257 -9.91139 -9.90888 -9.90485 -7.66914 -5.69274 -5.68796 -5.67768 -1.04642 -1.01023 -0.97622 -0.96769 -0.94422 -0.92917 -0.87756 -0.86342 -0.78325 -0.75375 -0.72407 -0.70977 -0.69454 -0.67964 -0.65782 -0.63801 -0.61223 -0.60990 -0.57263 -0.56198 -0.55260 -0.54254 -0.53779 -0.52350 -0.51900 -0.49200 -0.46904 -0.46441 -0.45938 -0.45137 -0.44514 -0.43858 -0.42380 -0.42135 -0.41755 -0.41348 -0.40934 -0.39974 -0.39817 -0.38859 -0.38404 -0.37939 -0.37388 -0.36973 -0.36705 -0.36597 -0.36426 -0.35641 -0.34697 -0.33347 -0.33077 -0.32794 -0.31628 -0.31284 -0.30990 -0.30503 -0.29914 -0.29810 -0.26599 -0.26417 -0.25420 -0.25088 -0.24570 -0.23906 -0.23171 -0.23091 -0.22828 -0.22401 -0.18050 -0.07972 -0.05352 -0.04942 -0.04330 -0.01624 0.00077 0.01626 0.02335 0.02861 0.04617 0.05404 0.08449 0.08947 0.09016 0.09316 0.09692 0.09839 0.10362 0.10697 0.11167 0.11847 0.12488 0.12657 0.13135 0.13423 0.13803 0.14179 0.14837 0.15083 0.15282 0.15952 0.16523 0.16904 0.17579 0.17679 0.17874 0.18215 0.19373 0.19462 0.19599 0.21286 0.21855 0.22257 0.22396 0.23826 0.25246 0.25561 0.25851 0.26371 0.26888 0.27264 0.27482 0.27779 0.27908 0.28414 0.29581 0.30027 0.30574 0.31025 0.31706 0.31970 0.32963 0.33294 0.33953 0.34558 0.34727 0.35318 0.35664 0.35990 0.36415 0.36917 0.37402 0.38130 0.38300 0.39244 0.39440 0.39856 0.40630 0.41065 0.41898 0.42267 0.42689 0.43087 0.44070 0.44710 0.45953 0.46151 0.46395 0.47425 0.49161 0.49868 0.50171 0.50746 0.51297 0.52216 0.55342 0.56947 0.57924 0.58852 0.59794 0.60704 0.60807 0.61364 0.62026 0.62748 0.63632 0.65164 0.65382 0.66689 0.67344 0.68545 0.69593 0.71410 0.71954 0.73539 0.74961 0.75454 0.76098 0.78314 0.78611 0.79682 0.80278 0.80881 0.83214 0.83341 0.84167 0.85706 0.86840 0.87623 0.88153 0.89595 0.90331 0.90955 0.91401 0.92814 0.93523 0.96519 0.97158 0.98710 0.99734 1.00372 1.02064 1.02512 1.02866 1.05325 1.06316 1.07337 1.08527 1.10457 1.10992 1.11363 1.12424 1.13256 1.14801 1.16958 1.18173 1.18556 1.21114 1.23439 1.24517 1.25627 1.27267 1.30155 1.32113 1.34678 1.37810 1.47794 1.48344 1.49741 1.60534 1.64838 1.67224 1.69467 1.71000 1.74263 5.15258 5.16424 5.21087 7.40421 22.29460 22.35536 22.37436 22.41170 22.51654 22.53150 22.54789 22.55633 22.56100 22.59038 22.59123 22.60757 22.64502 22.64873 22.66725 22.76988 31.48589 31.49340 41.42724 41.47147 41.50923 41.52018 41.53969 41.54260 191.64070 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S O O O O O O 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 H H H H H 0.170301 -0.282162 -0.435392 -0.452262 -0.278498 -0.204499 -0.308280 -0.397124 -0.409948 -0.132290 -0.347136 -0.263723 0.241442 -0.724328 -0.337925 0.140523 0.301798 -0.476338 0.464393 -0.860867 -0.371695 -0.383096 -0.228341 -0.225947 -0.232627 0.301200 0.252770 0.274006 0.265537 0.356381 0.269255 0.265013 0.203817 0.259506 0.371024 0.223463 0.243116 0.356471 0.396838 0.248899 0.300215 0.254208 0.270068 0.234692 0.228743 0.228252 0.230545 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O O O O O N N C C C C C C C C C C C C C C C C 0.170301 -0.282162 -0.078921 -0.055424 -0.278498 -0.204499 -0.308280 -0.040743 -0.038923 0.168911 0.179640 0.001814 0.241442 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.9208 11.5752 24.4150 25.7932 42.0113 43.2617 50.4371 57.9073 64.9006 73.9349 88.8172 91.4337 97.8280 110.5676 123.9220 130.9753 151.5681 168.9694 188.6050 212.6878 220.1327 236.9901 264.8155 276.4388 294.4961 307.5412 320.8270 337.8008 377.2421 398.8902 403.8768 440.4571 459.8462 504.6554 534.1329 548.5730 578.5667 603.7919 614.0529 617.3059 618.7571 624.1115 648.1909 672.6740 688.7466 701.3290 705.5583 732.1489 748.1111 749.6457 760.5054 782.8430 816.1435 824.7515 854.5117 858.7487 874.5227 893.3036 916.2943 935.3618 959.0739 963.3989 974.1222 981.5870 986.0103 990.6997 1000.9560 1002.1227 1019.8415 1026.9251 1028.6197 1058.6420 1081.9989 1090.9015 1099.1609 1138.4876 1173.7230 1176.9587 1179.4499 1188.9557 1199.8095 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