Gaussian 09 GINC-KIMIK2025 CBGUSER 000271654 EM64L-G09RevD.01 15-Mar-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 286.2410999999998 0 1 AuxInfo=1/0/N:18,14,13,8,11,21,19,20,16,17,9,10,7,15,12,6,5,3,4,2,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,19.1,20.1/rA:44SO1OO1NCCCCC3CC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s7;s6;s9;s2s5s6;s11;s8;s3s4s7;s10;s10;s13;s16;s17;s19s20;s7;s8;s8;s9;s9;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s18;s18;s19;s20;s5;s5;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17577.inp" -scrdir="/scratch/" chk=000271654.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 000271654 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 32 16 16 16 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 1 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 13 14 14 14 16 16 17 17 18 18 18 19 19 20 20 21 6 7 12 15 44 15 12 41 42 8 10 12 9 15 22 14 23 24 11 25 26 16 17 13 27 28 18 29 30 31 32 33 19 34 20 35 36 37 38 21 39 21 40 43 1.8357 1.8217 1.2222 1.3757 0.9975 1.205 1.3865 1.0113 1.0085 1.532 1.5109 1.5451 1.5274 1.5067 1.1214 1.5214 1.116 1.1149 1.5334 1.1123 1.1126 1.4067 1.4026 1.5356 1.1073 1.1085 1.5265 1.1082 1.1079 1.0955 1.0985 1.0974 1.3958 1.0917 1.3993 1.0913 1.0962 1.096 1.0963 1.3989 1.0893 1.3966 1.0892 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 15 12 12 41 1 1 1 8 8 10 1 1 1 9 9 15 6 6 6 14 14 23 7 7 7 11 11 25 6 6 16 9 9 9 13 13 27 2 2 5 11 11 11 18 18 29 8 8 8 31 31 32 3 3 4 10 10 19 10 10 20 13 13 13 36 36 37 16 16 21 17 17 21 19 19 20 1 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 7 44 41 42 42 8 10 12 10 12 12 9 15 22 15 22 22 14 23 24 23 24 24 11 25 26 25 26 26 16 17 17 13 27 28 27 28 28 5 6 6 18 29 30 29 30 30 31 32 33 32 33 33 4 7 7 19 34 34 20 35 35 36 37 38 37 38 38 21 39 39 21 40 40 20 43 43 107.7345 113.4764 118.6804 123.1611 115.7218 113.2379 105.7381 104.8586 112.3068 108.917 111.5478 106.8116 106.1158 110.7924 111.4842 111.01 110.462 114.6732 107.8474 109.8411 109.5433 110.6741 103.6462 112.2549 110.7471 108.9065 110.371 109.5475 104.7269 119.1529 121.6441 119.1692 111.0377 110.2419 110.38 109.7377 109.5862 105.7202 119.8884 122.5457 117.5286 111.5337 109.9017 110.0472 109.6756 109.6811 105.8427 112.8095 111.5667 110.5904 107.1409 107.4014 107.0505 120.6703 108.2255 131.1015 120.3916 120.4378 119.1693 120.1537 121.2338 118.6085 111.6926 111.7399 111.1196 107.4106 107.3087 107.3287 120.2168 119.7598 120.0233 120.4414 119.5854 119.973 119.607 120.1417 120.2507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 7 7 7 6 6 6 44 44 41 41 42 42 1 1 1 10 10 10 12 12 12 1 1 8 8 12 12 1 1 8 8 10 10 1 1 1 15 15 15 22 22 22 1 1 9 9 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 6 6 17 17 6 6 16 16 9 9 9 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 10 10 34 34 10 10 35 35 16 16 39 39 17 17 40 40 1 1 1 1 1 1 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 6 6 6 7 7 7 15 15 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 10 12 9 15 22 4 7 2 6 2 6 14 23 24 14 23 24 14 23 24 16 17 16 17 16 17 2 5 2 5 2 5 11 25 26 11 25 26 11 25 26 3 4 3 4 3 4 31 32 33 31 32 33 31 32 33 13 27 28 13 27 28 13 27 28 19 34 19 34 20 35 20 35 18 29 30 18 29 30 18 29 30 36 37 38 36 37 38 36 37 38 21 39 21 39 21 40 21 40 20 43 20 43 19 43 19 43 -36.977 -160.3556 81.6395 173.6779 -67.2739 52.6566 7.4508 -172.0139 9.3353 -172.8306 170.8459 -11.32 -61.8583 175.8215 63.508 57.8265 -64.4937 -176.8072 -178.1002 59.5797 -52.7338 -145.0243 37.1069 91.0104 -86.8584 -31.5887 150.5425 -131.5876 50.6401 -10.0923 172.1353 114.4289 -63.3434 -74.888 48.9751 163.6259 169.6098 -66.5271 48.1237 45.9947 169.8578 -75.4914 109.1395 -70.2495 -134.9313 45.6796 -11.006 169.605 57.0164 -63.6489 177.3194 178.413 57.7478 -61.284 -67.9132 171.4215 52.3898 -177.0774 -55.2419 61.1847 58.8502 -179.3144 -62.8878 -55.9589 65.8766 -177.6968 -179.3412 0.2495 -1.419 178.1716 179.4991 0.2385 1.6306 -177.6299 179.9948 -58.1482 58.0302 57.8656 179.7226 -64.099 -57.8048 64.0522 -179.7694 60.1184 -60.2332 179.914 -61.8692 177.7792 57.9264 -177.7059 61.9424 -57.9104 0.2999 -179.8033 -179.2959 0.6009 -0.732 179.4391 178.5478 -1.2811 0.6162 -179.6658 -179.2802 0.4378 -0.4014 179.8809 179.4268 -0.2909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 264 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 44 44 44 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= 77537 LenC2= 13808 LenP2D= 42799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 8.38D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00251 0.00297 0.00345 0.00374 0.00415 0.00451 0.00490 0.00504 0.00655 0.01303 0.01462 0.01701 0.01952 0.02019 0.02057 0.02087 0.02102 0.02108 0.02114 0.02119 0.02129 0.02140 0.02836 0.03384 0.03412 0.03510 0.03529 0.04064 0.04392 0.04664 0.04795 0.04821 0.04845 0.04848 0.05495 0.05498 0.05554 0.05694 0.05813 0.07040 0.07788 0.08225 0.08350 0.08462 0.08590 0.08837 0.09228 0.12142 0.12219 0.12361 0.12669 0.14706 0.15617 0.15879 0.15952 0.16000 0.16000 0.16000 0.16001 0.16001 0.16005 0.16021 0.16034 0.16045 0.16060 0.17224 0.17660 0.19161 0.19398 0.20724 0.21831 0.21902 0.21989 0.22010 0.22050 0.22410 0.23309 0.24012 0.24777 0.25290 0.26238 0.26594 0.28637 0.28930 0.29061 0.29391 0.29692 0.30074 0.30349 0.30805 0.31575 0.31966 0.32105 0.32326 0.32355 0.32766 0.32793 0.32824 0.32875 0.33627 0.33920 0.33996 0.34035 0.34109 0.34124 0.34233 0.34359 0.34849 0.34899 0.34950 0.35070 0.36473 0.40941 0.41955 0.43702 0.45298 0.45672 0.45762 0.45985 0.46319 0.46552 0.48237 0.49068 0.50647 0.86153 0.99408 RFO step: Lambda=-3.05555425D-07. 1 2 3 0.00149776 0.00000126 0.00000000 0.00000084 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3.68963 3.62838 2.39947 2.64841 1.88192 2.36262 2.59784 1.92667 1.93215 2.94334 2.92964 2.95887 2.91892 2.87068 2.08099 2.90822 2.08984 2.08860 2.91833 2.09124 2.09642 2.68756 2.68196 2.92107 2.09792 2.09299 2.91720 2.09547 2.09616 2.09010 2.08613 2.08842 2.66730 2.06963 2.67105 2.06880 2.09059 2.09079 2.08871 2.67141 2.07089 2.66841 2.07096 2.07050 1.83105 1.92360 2.06906 2.10809 2.10377 1.94515 1.85582 1.92348 1.93968 1.90044 1.89865 1.87576 1.90611 1.87193 1.94944 1.94299 1.91527 2.01430 1.84593 1.89621 1.92011 1.93888 1.83813 1.98771 1.90854 1.87341 1.93400 1.90454 1.84956 2.07579 2.14015 2.06498 1.95793 1.90945 1.91747 1.90656 1.91114 1.85860 2.13304 2.10932 2.03922 1.96692 1.90531 1.90850 1.91283 1.91157 1.85536 1.95195 1.94587 1.91568 1.87782 1.88687 1.88325 2.13952 1.92675 2.21692 2.10716 2.08898 2.08702 2.10900 2.09207 2.08211 1.93781 1.93747 1.94507 1.87832 1.88122 1.88118 2.10338 2.08384 2.09597 2.10179 2.08443 2.09696 2.07994 2.10158 2.10167 -0.80161 -2.91786 1.31045 2.96697 -1.19846 0.87606 0.08935 -3.05349 -0.02007 3.06126 3.04961 -0.15224 -1.02979 3.12655 1.16062 1.03684 -1.09000 -3.05593 3.12794 1.00110 -0.96484 -2.71126 0.50393 1.45217 -1.61582 -0.63999 2.57520 -2.69775 0.50323 -0.55918 2.64180 1.55719 -1.52502 -1.22037 0.95371 2.95264 2.97244 -1.13666 0.86227 0.82470 2.99878 -1.28547 1.75106 -1.39185 -2.45972 0.68055 -0.29630 2.84398 1.04973 -1.05357 -3.13930 3.13623 1.03293 -1.05279 -1.11855 3.06133 0.97561 -3.12202 -1.00337 1.03108 1.00079 3.11944 -1.12929 -1.02932 1.08933 3.12378 -3.08431 0.04960 -0.01313 3.12079 3.08612 -0.05288 0.01770 -3.12131 3.12266 -1.03083 0.99229 1.00235 3.13205 -1.12801 -1.02684 1.10285 3.12598 1.04226 -1.04640 3.13967 -1.08318 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0.00002 -0.00005 0.00067 0.00080 0.00055 -0.00036 -0.00065 -0.00044 -0.00179 -0.00145 -0.00003 0.00057 -0.00175 -0.00115 0.00124 0.00122 0.00116 0.00144 0.00142 0.00136 0.00129 0.00127 0.00121 -0.00129 -0.00172 -0.00112 -0.00155 -0.00098 -0.00141 0.00083 0.00023 0.00057 -0.00003 0.00032 -0.00028 -0.00074 -0.00097 -0.00094 -0.00016 -0.00039 -0.00037 -0.00083 -0.00106 -0.00103 -0.00071 -0.00035 -0.00128 -0.00092 -0.00069 -0.00033 0.00035 0.00022 0.00035 0.00038 0.00025 0.00038 0.00020 0.00007 0.00020 -0.00141 -0.00136 -0.00142 -0.00124 -0.00119 -0.00124 -0.00112 -0.00106 -0.00112 -0.00029 -0.00026 0.00014 0.00017 0.00018 0.00062 -0.00023 0.00021 0.00044 0.00038 0.00044 0.00044 0.00038 0.00043 0.00039 0.00033 0.00039 0.00000 -0.00005 -0.00006 0.00003 -0.00002 -0.00003 0.00006 0.00001 0.00000 -0.00008 0.00007 -0.00011 0.00004 0.00026 0.00008 -0.00017 -0.00035 0.00011 -0.00006 -0.00005 -0.00021 -0.00020 -0.00003 -0.00002 0.00015 0.00032 0.00015 -0.00014 -0.00015 -0.00016 -0.00006 0.00021 -0.00002 0.00021 -0.00021 -0.00031 0.00024 0.00003 -0.00024 -0.00012 -0.00003 0.00007 -0.00007 0.00005 0.00003 -0.00004 0.00005 -0.00008 -0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00003 -0.00003 0.00002 -0.00001 0.00006 -0.00001 -0.00002 -0.00002 -0.00002 0.00008 -0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00023 0.00024 -0.00004 -0.00025 -0.00028 0.00021 0.00015 -0.00008 -0.00002 0.00003 -0.00021 -0.00034 0.00011 -0.00009 0.00018 0.00034 -0.00008 0.00008 0.00031 0.00010 -0.00025 -0.00015 -0.00002 -0.00004 0.00018 -0.00010 0.00005 -0.00007 -0.00018 0.00016 0.00005 0.00003 -0.00003 -0.00007 0.00003 0.00001 0.00004 0.00018 -0.00028 0.00018 -0.00004 0.00001 0.00009 -0.00003 -0.00002 0.00000 0.00019 -0.00010 -0.00004 0.00005 -0.00006 -0.00005 0.00006 0.00001 -0.00007 -0.00001 0.00003 -0.00002 -0.00002 0.00011 -0.00009 -0.00003 0.00006 -0.00001 0.00004 -0.00003 -0.00002 -0.00004 0.00010 -0.00006 0.00000 0.00006 -0.00006 0.00002 0.00003 -0.00005 0.00054 0.00068 0.00043 -0.00036 -0.00080 -0.00052 -0.00210 -0.00190 -0.00063 0.00092 -0.00143 0.00011 0.00175 0.00161 0.00161 0.00178 0.00164 0.00164 0.00175 0.00162 0.00162 -0.00072 -0.00117 -0.00046 -0.00092 -0.00040 -0.00086 0.00082 -0.00072 0.00055 -0.00099 0.00046 -0.00108 -0.00027 -0.00045 -0.00046 0.00034 0.00016 0.00015 -0.00017 -0.00035 -0.00035 0.00013 0.00035 -0.00041 -0.00019 0.00000 0.00022 0.00025 0.00012 0.00026 0.00037 0.00024 0.00038 0.00009 -0.00004 0.00011 -0.00121 -0.00118 -0.00119 -0.00106 -0.00103 -0.00104 -0.00095 -0.00092 -0.00093 -0.00028 -0.00036 0.00016 0.00009 0.00021 0.00059 -0.00024 0.00015 0.00050 0.00044 0.00049 0.00049 0.00043 0.00048 0.00043 0.00037 0.00042 0.00006 0.00000 0.00000 0.00010 0.00003 0.00003 0.00013 0.00007 0.00007 -0.00012 0.00008 -0.00004 0.00015 0.00028 0.00009 -0.00011 -0.00030 0.00015 0.00000 -0.00005 -0.00019 -0.00023 -0.00008 -0.00004 0.00011 3.68995 3.62852 2.39934 2.64827 1.88177 2.36255 2.59804 1.92664 1.93236 2.94313 2.92933 2.95912 2.91895 2.87044 2.08087 2.90820 2.08991 2.08853 2.91838 2.09127 2.09638 2.68760 2.68188 2.92102 2.09792 2.09300 2.91720 2.09547 2.09616 2.09012 2.08610 2.08839 2.66732 2.06963 2.67111 2.06879 2.09057 2.09077 2.08869 2.67148 2.07087 2.66839 2.07095 2.07052 1.83103 1.92384 2.06930 2.10805 2.10352 1.94487 1.85603 1.92363 1.93960 1.90042 1.89868 1.87555 1.90576 1.87204 1.94935 1.94317 1.91561 2.01422 1.84601 1.89652 1.92021 1.93863 1.83798 1.98770 1.90849 1.87359 1.93389 1.90460 1.84950 2.07561 2.14031 2.06503 1.95795 1.90942 1.91739 1.90659 1.91115 1.85864 2.13322 2.10904 2.03940 1.96688 1.90532 1.90859 1.91279 1.91155 1.85536 1.95213 1.94578 1.91565 1.87787 1.88681 1.88320 2.13959 1.92675 2.21684 2.10715 2.08901 2.08700 2.10898 2.09219 2.08202 1.93778 1.93753 1.94506 1.87836 1.88120 1.88116 2.10334 2.08394 2.09591 2.10179 2.08449 2.09690 2.07996 2.10160 2.10162 -0.80106 -2.91718 1.31088 2.96661 -1.19926 0.87554 0.08725 -3.05538 -0.02070 3.06218 3.04818 -0.15213 -1.02804 3.12817 1.16223 1.03862 -1.08835 -3.05429 3.12969 1.00272 -0.96322 -2.71198 0.50276 1.45172 -1.61674 -0.64039 2.57434 -2.69693 0.50251 -0.55862 2.64081 1.55764 -1.52610 -1.22065 0.95326 2.95219 2.97278 -1.13650 0.86242 0.82453 2.99843 -1.28582 1.75119 -1.39150 -2.46013 0.68036 -0.29629 2.84420 1.04998 -1.05346 -3.13903 3.13660 1.03317 -1.05241 -1.11845 3.06130 0.97572 -3.12323 -1.00454 1.02990 0.99973 3.11842 -1.13033 -1.03028 1.08841 3.12285 -3.08460 0.04924 -0.01297 3.12087 3.08633 -0.05229 0.01746 -3.12116 3.12315 -1.03039 0.99278 1.00285 3.13248 -1.12753 -1.02642 1.10322 3.12640 1.04233 -1.04640 3.13967 -1.08308 3.11138 1.01425 -3.11216 1.08230 -1.01482 0.00131 -3.14030 -3.13254 0.00903 -0.01034 3.13640 3.12830 -0.00814 0.00614 -3.13810 -3.13544 0.00351 -0.00167 -3.14062 3.13474 -0.00421 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000024 0.008182 0.001498 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.438058e-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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 13 14 14 14 16 16 17 17 18 18 18 19 19 20 20 21 6 7 12 15 44 15 12 41 42 8 10 12 9 15 22 14 23 24 11 25 26 16 17 13 27 28 18 29 30 31 32 33 19 34 20 35 36 37 38 21 39 21 40 43 1.9525 1.9201 1.2697 1.4015 0.9959 1.2502 1.3747 1.0195 1.0224 1.5575 1.5503 1.5658 1.5446 1.5191 1.1012 1.539 1.1059 1.1052 1.5443 1.1066 1.1094 1.4222 1.4192 1.5458 1.1102 1.1076 1.5437 1.1089 1.1092 1.106 1.1039 1.1051 1.4115 1.0952 1.4135 1.0948 1.1063 1.1064 1.1053 1.4136 1.0959 1.4121 1.0959 1.0957 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 6 15 12 12 41 1 1 1 8 8 10 1 1 1 9 9 15 6 6 6 14 14 23 7 7 7 11 11 25 6 6 16 9 9 9 13 13 27 2 2 5 11 11 11 18 18 29 8 8 8 31 31 32 3 3 4 10 10 19 10 10 20 13 13 13 36 36 37 16 16 21 17 17 21 19 19 20 1 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 7 44 41 42 42 8 10 12 10 12 12 9 15 22 15 22 22 14 23 24 23 24 24 11 25 26 25 26 26 16 17 17 13 27 28 27 28 28 5 6 6 18 29 30 29 30 30 31 32 33 32 33 33 4 7 7 19 34 34 20 35 35 36 37 38 37 38 38 21 39 39 21 40 40 20 43 43 104.9116 110.2142 118.5485 120.7847 120.537 111.4491 106.3304 110.207 111.1355 108.8875 108.7845 107.4731 109.212 107.2536 111.6944 111.3251 109.7368 115.4106 105.764 108.6448 110.0145 111.0895 105.3172 113.8876 109.351 107.3386 110.8099 109.1223 105.9722 118.934 122.6213 118.3147 112.1809 109.4034 109.8628 109.2381 109.5005 106.4899 122.2142 120.8554 116.839 112.6964 109.166 109.3489 109.5969 109.5249 106.3045 111.8385 111.4901 109.7606 107.5912 108.11 107.9023 122.5856 110.3944 127.02 120.7314 119.6897 119.5774 120.8369 119.8669 119.2961 111.0283 111.009 111.4443 107.6197 107.7862 107.7839 120.5147 119.395 120.0904 120.4234 119.4289 120.147 119.1718 120.4114 120.4166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 7 7 7 6 6 6 44 44 41 41 42 42 1 1 1 10 10 10 12 12 12 1 1 8 8 12 12 1 1 8 8 10 10 1 1 1 15 15 15 22 22 22 1 1 9 9 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 6 6 17 17 6 6 16 16 9 9 9 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 10 10 34 34 10 10 35 35 16 16 39 39 17 17 40 1 1 1 1 1 1 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 6 6 6 7 7 7 15 15 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 8 10 12 9 15 22 4 7 2 6 2 6 14 23 24 14 23 24 14 23 24 16 17 16 17 16 17 2 5 2 5 2 5 11 25 26 11 25 26 11 25 26 3 4 3 4 3 4 31 32 33 31 32 33 31 32 33 13 27 28 13 27 28 13 27 28 19 34 19 34 20 35 20 35 18 29 30 18 29 30 18 29 30 36 37 38 36 37 38 36 37 38 21 39 21 39 21 40 21 40 20 43 20 43 19 43 19 -45.9288 -167.181 75.0832 169.9951 -68.6669 50.1947 5.1196 -174.9519 -1.15 175.3975 174.7299 -8.7226 -59.0027 179.1384 66.4985 59.4067 -62.4523 -175.0921 179.2177 57.3587 -55.2811 -155.3437 28.8732 83.2035 -92.5796 -36.6688 147.5481 -154.5698 28.8328 -32.0384 151.3641 89.2202 -87.3772 -69.9222 54.6436 169.174 170.3083 -65.1259 49.4045 47.2517 171.8176 -73.6521 100.3281 -79.7474 -140.9317 38.9929 -16.9766 162.948 60.1452 -60.3653 -179.8684 179.693 59.1825 -60.3206 -64.088 175.4015 55.8984 -178.8784 -57.4887 59.0767 57.3413 178.731 -64.7036 -58.9759 62.4139 178.9793 -176.7182 2.842 -0.7522 178.8079 176.8219 -3.03 1.0139 -178.838 178.9152 -59.0622 56.8543 57.4306 179.4533 -64.6303 -58.8338 63.1888 179.1053 59.7173 -59.9541 179.8896 -62.0618 178.2668 58.1105 -178.3211 62.0075 -58.1488 0.0816 -179.9306 -179.479 0.5088 -0.6081 179.6977 179.2446 -0.4495 0.3432 -179.8 -179.6445 0.2124 -0.0828 -179.9397 179.6091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.2410999999998 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6.537632 1.785778 0.000000 6.629962 10.427230 8.269730 7.618162 9.428356 8.314463 6.094410 8.365584 4.761657 8.926832 3.535452 9.405788 2.202806 7.655917 7.286768 10.347222 8.321334 1.105298 11.114755 9.262405 10.633179 6.231647 9.448861 8.239080 4.936777 4.913086 3.811893 3.822333 2.528896 2.528203 6.550767 8.081940 8.032031 10.945702 7.242646 1.786786 1.786846 0.000000 6.209789 4.876324 7.903724 8.636984 5.487250 4.730972 7.768058 5.339000 8.981497 3.449936 9.256951 4.874962 10.633336 5.847888 8.048506 2.170619 3.912732 11.187222 1.095867 3.433227 2.180074 7.785527 4.818792 6.293163 9.061422 9.882217 9.391872 8.502043 10.679800 11.401479 6.568754 5.176317 6.527405 2.489960 5.007361 10.612587 11.342564 12.203056 0.000000 4.959394 6.694523 8.164060 8.317301 6.290299 4.776453 6.750379 5.491933 7.326448 3.449863 6.987969 5.909386 8.011054 5.101018 7.714322 3.914528 2.172800 8.145316 3.433888 1.095903 2.179284 6.874636 5.769071 6.504519 7.314776 8.412634 7.284597 5.943577 7.964003 9.014921 5.140110 4.240868 6.009551 5.009653 2.487625 7.300106 8.440716 9.032896 4.345078 0.000000 4.008385 2.545200 3.826162 3.691621 1.019548 3.442017 4.578700 4.567266 5.754521 4.131468 6.935632 2.066147 8.169656 5.958031 3.768002 4.266350 5.238257 9.409915 5.423576 6.215599 6.302779 5.141203 4.711806 4.535578 5.568392 6.249647 7.334701 6.772620 8.041626 8.508774 6.176709 6.315006 6.735555 3.829836 5.582109 9.337569 9.744277 10.288292 5.865022 7.129275 0.000000 2.487468 3.230331 3.675827 3.070985 1.022448 2.661420 3.420352 4.046948 4.403121 3.352974 5.458298 2.091417 6.639177 5.148083 3.071509 4.024035 4.115591 7.829003 5.153952 5.224894 5.675210 4.172570 4.552916 4.142277 4.106647 5.098672 5.997227 5.185304 6.442661 7.102020 5.105695 5.473430 6.077587 4.036305 4.200836 7.687164 8.250077 8.690841 5.877620 5.987562 1.773187 0.000000 6.391452 6.600702 9.005029 9.421876 6.655606 5.500026 8.183008 6.184387 9.080966 3.951687 9.007150 6.186072 10.192830 6.159390 8.835629 3.446519 3.446387 10.472300 2.183341 2.181968 1.095663 8.254423 6.012845 7.257026 9.084435 10.115403 9.228255 8.053533 10.165305 11.123024 6.601072 5.236717 6.942790 4.345214 4.342231 9.699025 10.704354 11.410733 2.517712 2.517167 7.261154 6.675396 0.000000 4.331761 3.516183 0.995872 2.423456 3.507460 4.151758 3.275244 4.199209 4.428439 5.636549 5.731860 3.412548 6.931651 5.428907 1.980005 6.226168 6.689301 8.239772 7.631582 8.015056 8.434707 3.408822 4.599520 3.326580 4.780745 4.327903 5.748177 6.111312 7.177189 6.857896 5.471870 6.318819 5.762201 5.769692 6.633734 8.552674 8.283926 9.097066 8.223937 8.849355 3.621051 3.873673 9.517002 0.000000 0.3712953 0.1904679 0.1456110 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= 250 250 251 251 251 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 77537 LenC2= 13686 LenP2D= 42132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 8.87D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 44 MxSgA2= 44. 1 Closed 1 0 1 -1300.19644826187 -1300.16237001397 0.034078247901 -1300.55116826113 -0.388798247160 -1300.52686675339 0.024301507736 -1300.71505377323 -0.188187019839 -1300.74026420333 -0.025210430098 -1300.74083008936 -0.000565886035 -1300.74103941779 -0.000209328429 -1300.74106215642 -0.000022738628 -1300.74102735973 0.000034796685 -1300.74102372080 0.000003638938 -1300.74102859743 -0.000004876637 -1300.74102852526 0.000000072176 -1300.74102865682 -0.000000131562 -1300.74102866813 -0.000000011306 -1300.74102866826 -0.000000000133 -1300.74102866831 -0.000000000049 -1300.74102866832 -0.000000000010 -1300.74102867 18 1.296329187625e+03 -6.943659786752e+03 2.400513994411e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.14246914e-01 -8.50579579e-01 -1.54702951e-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 16 8 8 8 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 1 0.010507986 -0.037153774 -0.028512652 -0.010971722 0.049386104 0.045303517 -0.006026388 0.010357986 0.030034287 0.009856177 0.030030834 -0.064815061 0.000596595 -0.003710152 -0.000062230 -0.006599897 0.013917243 0.006438642 0.012603409 0.008868649 0.013189735 -0.001188378 0.012212914 0.015687863 0.008564662 0.000487024 -0.004192464 -0.002449046 0.003173909 -0.001157657 0.000822089 -0.001148496 -0.002929529 -0.002166367 -0.027070758 -0.040988384 0.000597985 0.000450275 -0.000704879 -0.002604023 -0.006167178 0.005101904 -0.000645569 -0.018985477 0.049520486 -0.002334188 0.006920129 0.002016127 0.004383662 -0.008692020 0.000643546 0.004899868 -0.003853480 -0.001945784 -0.009794189 0.002883546 0.000379753 0.002273556 -0.009040580 -0.000983682 -0.007998155 -0.006766865 -0.003028800 0.000073407 0.004478291 -0.012305083 0.003225304 -0.002604010 -0.004339676 -0.004220653 -0.004821911 -0.003501503 -0.001862482 -0.000113393 0.003176628 -0.002225690 -0.001449194 0.001896022 0.001318835 0.001252127 0.001652135 0.000210306 0.000860644 -0.000892673 -0.001183668 0.000205951 -0.000367640 0.000001024 0.000972057 0.001018229 0.005954806 -0.002217623 -0.003648658 -0.002550709 -0.002859985 -0.000384613 0.000816976 0.001797208 0.004904651 0.000592318 0.002976821 -0.000222972 0.002217061 0.002205245 -0.000924334 -0.005373049 -0.003250337 -0.002050677 0.000418200 0.000233480 0.006740584 0.005340806 -0.002663603 -0.002511101 -0.004131694 0.001414339 -0.000313810 0.001026357 -0.004443020 -0.000553545 -0.003538912 0.008530163 0.002029977 0.004161983 -0.010090130 -0.003216399 -0.003678156 -0.003245952 -0.001467745 0.001079564 -0.003266996 -0.003712536 0.064815061 0.012626689 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1300.76702484816 -1300.76707146197 -0.000046613814 -1300.76706913519 0.000002326779 -1300.76707217945 -0.000003044255 -1300.76707223526 -0.000000055812 -1300.76707228167 -0.000000046409 -1300.76707228546 -0.000000003792 -1300.76707228560 -0.000000000136 -1300.76707228563 -0.000000000039 -1300.76707228567 -0.000000000039 -1300.76707229 10 1.295082246835e+03 -6.856350994489e+03 2.357541591045e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 -88.095410 -18.820049 -18.775500 -18.737344 -14.021541 -10.047599 -10.010082 -9.965476 -9.958803 -9.927172 -9.913128 -9.909051 -9.908468 -9.907918 -9.907615 -9.904606 -9.898196 -9.897828 -9.895873 -9.884414 -9.881489 -7.696016 -5.719437 -5.714712 -5.705162 -1.024853 -0.950381 -0.945534 -0.830862 -0.787545 -0.764833 -0.738807 -0.709833 -0.677046 -0.676431 -0.658407 -0.641643 -0.614239 -0.582162 -0.556704 -0.551728 -0.544948 -0.528496 -0.520625 -0.502270 -0.490147 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|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 0.74109 1.22727 0.97896 1.00690 1.07022 0.90983 1.78825 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0.25747 0.48831 0.18060 0.47951 0.17903 0.51581 0.25427 0.47024 0.14480 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 S O O O 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 H 0.119522 -0.265467 -0.418419 -0.217265 -0.598530 -0.355542 -0.470977 -0.395112 -0.403998 0.469512 -0.328886 0.214247 -0.351611 -0.701728 0.231055 -0.377743 -0.368798 -0.696078 -0.239559 -0.245726 -0.240558 0.302348 0.258456 0.250032 0.238972 0.213733 0.184599 0.211345 0.200511 0.195075 0.214340 0.241089 0.219884 0.277236 0.251079 0.212223 0.210512 0.218643 0.227662 0.226491 0.331090 0.341461 0.229921 0.384958 0.00000 4.82298825e-01 -5.82960076e-01 -1.18326217e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2259 -1.4817 -0.3008 1.9465 -127.3505 -129.7513 -136.6819 2.0960 7.7960 -0.3215 3.9107 1.5099 -5.4207 2.0960 7.7960 -0.3215 -79.5278 37.4018 1.3395 -29.0963 -29.8710 -0.0719 -17.1549 6.6269 -16.3583 22.1558 -6204.7401 -2651.9395 -872.3101 112.7184 118.7585 143.8546 11.3672 82.3268 -63.8055 -1614.2778 -1314.3600 -651.7503 39.6868 147.7225 -28.5488 0 -1300.7670723 4.375E-9 4.356E-5 2.9075132,1.1226087,-4.0301219,1.5582891,5.7961438,-0.2390239 C01 [X(C16H23N1O3S1)] 0.4822988 -0.5829601 -0.1183262 @ 0.000050497 -0.000055723 -0.000061555 0.000131100 -0.000072970 -0.000004560 -0.000037580 0.000031892 -0.000087033 -0.000021423 -0.000034164 0.000028645 -0.000024659 0.000109190 0.000037257 -0.000119723 -0.000067156 0.000099130 0.000055274 0.000082526 0.000139566 0.000000117 -0.000000253 -0.000097438 0.000001297 0.000025119 0.000012015 0.000089283 -0.000009367 0.000044466 0.000018242 -0.000037304 -0.000006046 -0.000234657 0.000067967 0.000032537 -0.000019046 0.000020014 -0.000005758 0.000024790 0.000002235 -0.000024350 -0.000015230 -0.000004055 0.000033120 -0.000007841 0.000033629 0.000000990 0.000027601 0.000092432 -0.000023731 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-0.000067856 0.000061359 286.2410999999998 AuxInfo=1/0/N:18,14,13,8,11,21,19,20,16,17,9,10,7,15,12,6,5,3,4,2,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,19.1,20.1/rA:44SO1OO1NCCCCC3CC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s7;s6;s9;s2s5s6;s11;s8;s3s4s7;s10;s10;s13;s16;s17;s19s20;s7;s8;s8;s9;s9;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s18;s18;s19;s20;s5;s5;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000271654 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H23NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2410999999998 0 1 AuxInfo=1/0/N:18,14,13,8,11,21,19,20,16,17,9,10,7,15,12,6,5,3,4,2,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,19.1,20.1/rA:44SO1OO1NCCCCC3CC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s7;s6;s9;s2s5s6;s11;s8;s3s4s7;s10;s10;s13;s16;s17;s19s20;s7;s8;s8;s9;s9;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s18;s18;s19;s20;s5;s5;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7822.inp" -scrdir="/scratch/" chk=000271654-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000271654 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 32 16 16 16 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 1 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 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 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 (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| 0.000356 0.000062 0.118347 0.026050 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.306241e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1902.9600671924 264 608 264 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 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 0 286.2410999999998 AuxInfo=1/0/N:18,14,13,8,11,21,19,20,16,17,9,10,7,15,12,6,5,3,4,2,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,19.1,20.1/rA:44SO1OO1NCCCCC3CC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s7;s6;s9;s2s5s6;s11;s8;s3s4s7;s10;s10;s13;s16;s17;s19s20;s7;s8;s8;s9;s9;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s18;s18;s19;s20;s5;s5;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.063638 0.000000 3.582319 3.450935 0.000000 3.474330 4.716307 2.326924 0.000000 3.018028 2.315846 3.439939 3.386559 0.000000 1.952470 2.470467 3.524691 4.338487 2.507010 0.000000 1.920054 4.523030 2.399090 2.481497 3.779006 3.070523 0.000000 2.908981 2.835725 3.458358 4.953561 3.753523 1.557547 3.301407 0.000000 2.802403 6.030888 3.655341 2.985141 4.988704 4.419962 1.544625 4.696409 0.000000 2.813849 3.267501 5.064141 5.665652 3.272113 1.550298 4.398591 2.563339 5.552475 0.000000 3.334026 6.916053 4.851917 4.511089 6.062193 4.940696 2.588949 5.020613 1.544311 5.828680 0.000000 2.894081 1.269747 3.151362 3.943427 1.374716 1.565768 3.622503 2.540961 5.054352 2.533445 5.936376 0.000000 4.692046 8.386040 6.127339 5.428333 7.343269 6.423960 3.958138 6.565718 2.564514 7.235266 1.545764 7.367992 0.000000 3.350940 4.347502 4.559202 5.905233 5.059537 2.617537 3.763094 1.538966 4.828601 3.112641 4.662065 3.958506 6.144391 0.000000 2.813160 4.082226 1.401481 1.250244 3.240847 3.491202 1.519100 3.843212 2.535406 4.945072 3.921311 3.348890 5.092616 4.749008 0.000000 4.131377 3.158313 5.817239 6.576005 3.662086 2.561143 5.606055 3.327402 6.862185 1.422194 7.222914 2.882420 8.645349 4.038589 5.914151 0.000000 3.036711 4.666477 6.014228 6.340639 4.327776 2.605737 4.808094 3.460179 5.650133 1.419233 5.608563 3.816646 6.875710 3.417783 5.657831 2.439589 0.000000 5.660072 9.411650 7.371092 6.894404 8.520351 7.275976 5.160152 7.280320 3.945664 7.898057 2.571748 8.413093 1.543717 6.550653 6.442801 9.314735 7.329504 0.000000 5.224051 4.494598 7.218920 7.870941 4.886955 3.869389 6.847857 4.566294 7.999033 2.463026 8.213366 4.261140 9.570409 4.985922 7.252016 1.411473 2.816917 10.103901 0.000000 4.411797 5.657418 7.380373 7.676070 5.402932 3.901263 6.214185 4.667654 6.989803 2.463462 6.840829 4.941583 8.011452 4.503346 7.046105 2.818678 1.413458 8.313687 2.436862 0.000000 5.347339 5.596600 7.911342 8.363114 5.645066 4.404510 7.115595 5.130887 8.063574 2.856029 8.057446 5.129551 9.299050 5.192463 7.751077 2.452944 2.452177 9.665502 1.413646 1.412063 0.000000 2.480632 4.521130 2.420091 3.322438 4.335985 3.111716 1.101210 2.799959 2.199015 4.471395 2.772534 3.832600 4.232042 3.076865 2.156425 5.635488 4.922925 5.232804 6.885654 6.319267 7.187000 0.000000 3.862364 2.513555 4.028570 5.703133 4.045231 2.141230 4.322299 1.105894 5.765682 2.764415 6.124435 2.686831 7.669593 2.180921 4.643966 3.031963 3.848413 8.358165 4.224502 4.847239 5.010896 3.818946 0.000000 3.125891 2.896438 2.550683 4.360262 3.816695 2.179039 2.854552 1.105239 4.304346 3.507923 4.816161 2.714717 6.341266 2.194093 3.176232 4.255969 4.427272 7.180729 5.567286 5.702681 6.191635 2.213834 1.757929 0.000000 2.901829 6.291257 4.149628 2.838953 4.857286 4.708174 2.177915 5.300992 1.106638 5.710182 2.196326 5.205865 2.806511 5.548004 2.820946 7.001125 5.740745 4.255936 8.080785 7.018989 8.097242 3.099539 6.343162 5.009420 0.000000 3.781084 6.529413 3.653537 2.991217 5.596872 5.217052 2.153585 5.329041 1.109376 6.476793 2.176710 5.676781 2.794198 5.520269 2.665777 7.732386 6.684279 4.225794 8.933417 8.046082 9.080488 2.596346 6.354803 4.736804 1.769464 0.000000 3.776928 6.946203 4.813212 4.967679 6.455598 5.050596 2.818864 4.782526 2.180945 6.002454 1.110173 6.110814 2.180078 4.248192 4.166864 7.354972 5.859506 2.793887 8.371982 7.098734 8.270458 2.553508 5.850967 4.501421 3.106658 2.522151 0.000000 2.880152 6.720305 5.210112 4.899194 5.830564 4.506843 2.837317 4.730448 2.184922 5.142136 1.107562 5.672817 2.181533 4.248146 4.281494 6.561677 4.721075 2.808031 7.431264 5.873981 7.146750 3.054497 5.819225 4.774723 2.566682 3.095788 1.776854 0.000000 4.737497 8.573445 6.446250 5.365410 7.252903 6.613516 4.246215 7.000687 2.795753 7.337250 2.178181 7.468450 1.108877 6.707197 5.251766 8.738011 6.922409 2.181958 9.616275 8.005330 9.299753 4.762028 8.103082 6.836043 2.581442 3.132819 3.093512 2.529208 0.000000 5.326233 8.745387 6.119243 5.410753 7.754350 6.992874 4.225964 7.036395 2.781226 7.963729 2.180821 7.799737 1.109239 6.712791 5.145689 9.347820 7.746305 2.181299 10.361463 8.946820 10.191772 4.453732 8.126390 6.646417 3.103644 2.550767 2.539322 3.095562 1.775008 0.000000 2.922876 4.950012 4.521206 5.556680 5.220497 2.907421 3.193047 2.204106 3.992292 3.509740 3.624788 4.332335 5.073604 1.106031 4.435883 4.679913 3.531933 5.445564 5.614297 4.705969 5.636116 2.548591 3.113056 2.589532 4.742604 4.726352 3.218226 3.197770 5.663280 5.681404 0.000000 3.753168 4.718088 5.489141 6.683592 5.404844 2.902823 4.585386 2.198146 5.580915 2.804181 5.295011 4.318253 6.717903 1.103932 5.598604 3.613737 2.842025 6.987060 4.301635 3.683547 4.342320 4.044398 2.536211 3.116217 6.184749 6.381670 4.978510 4.682435 7.204616 7.407452 1.783253 0.000000 4.336770 4.881691 4.910837 6.531223 5.900858 3.556511 4.399765 2.177107 5.426836 4.107255 5.192807 4.717992 6.626472 1.105144 5.312105 4.855337 4.458703 6.937113 5.764078 5.439826 6.030363 3.512929 2.518013 2.505984 6.271245 5.963133 4.565701 4.927323 7.319486 7.088133 1.790125 1.786072 0.000000 4.530975 2.397840 5.498710 6.451805 3.416799 2.745364 5.749232 3.350315 7.131348 2.182903 7.661132 2.531048 9.127698 4.366497 5.806500 1.095203 3.435303 9.903170 2.172046 3.913795 3.440700 5.742452 2.815140 4.105121 7.307144 7.895538 7.742568 7.126918 9.252634 9.732564 5.111875 4.139738 5.051425 0.000000 2.564043 5.177818 5.868837 6.021712 4.602305 2.823351 4.276563 3.586092 4.886514 2.181785 4.671378 4.193675 5.866412 3.292918 5.336698 3.436545 1.094760 6.263520 3.911540 2.170419 3.437581 4.428823 4.238204 4.420608 4.981972 5.955653 4.977676 3.717319 5.914860 6.781823 3.059475 2.876765 4.354772 4.347699 0.000000 5.451053 9.316376 7.656127 7.196773 8.404232 7.034909 5.333464 7.127830 4.277225 7.449843 2.837564 8.276739 2.198309 6.302977 6.712191 8.855843 6.714912 1.106293 9.520297 7.574081 8.957771 5.430579 8.181463 7.197533 4.496399 4.799462 3.152720 2.621998 2.548513 3.108067 5.210846 6.573304 6.777845 9.541521 5.627366 0.000000 5.972268 9.475108 7.380313 7.229759 8.842367 7.394297 5.316485 7.162753 4.266849 8.070862 2.839167 8.577955 2.198145 6.308918 6.628055 9.461253 7.566166 1.106399 10.276625 8.568766 9.885981 5.160075 8.204341 7.016082 4.816190 4.438257 2.607307 3.174704 3.108329 2.547024 5.230657 6.796421 6.525819 10.009922 6.537632 1.785778 0.000000 6.629963 10.427230 8.269729 7.618162 9.428357 8.314462 6.094410 8.365583 4.761656 8.926832 3.535451 9.405787 2.202806 7.655917 7.286767 10.347222 8.321334 1.105297 11.114754 9.262405 10.633179 6.231646 9.448861 8.239080 4.936776 4.913086 3.811892 3.822333 2.528895 2.528203 6.550767 8.081941 8.032031 10.945702 7.242646 1.786786 1.786845 0.000000 6.209789 4.876325 7.903724 8.636984 5.487250 4.730972 7.768058 5.339001 8.981497 3.449935 9.256951 4.874963 10.633336 5.847888 8.048507 2.170620 3.912732 11.187222 1.095867 3.433227 2.180074 7.785527 4.818792 6.293163 9.061423 9.882217 9.391873 8.502043 10.679800 11.401479 6.568755 5.176317 6.527406 2.489961 5.007361 10.612587 11.342564 12.203055 0.000000 4.959394 6.694523 8.164060 8.317301 6.290300 4.776453 6.750379 5.491933 7.326447 3.449863 6.987968 5.909385 8.011053 5.101018 7.714322 3.914528 2.172800 8.145317 3.433888 1.095903 2.179284 6.874636 5.769071 6.504519 7.314776 8.412634 7.284597 5.943577 7.964003 9.014921 5.140110 4.240868 6.009552 5.009653 2.487625 7.300105 8.440716 9.032895 4.345078 0.000000 4.008384 2.545201 3.826162 3.691620 1.019547 3.442017 4.578700 4.567266 5.754521 4.131468 6.935632 2.066148 8.169656 5.958031 3.768002 4.266351 5.238257 9.409915 5.423577 6.215600 6.302779 5.141203 4.711806 4.535579 5.568393 6.249647 7.334701 6.772620 8.041626 8.508774 6.176708 6.315006 6.735555 3.829836 5.582109 9.337569 9.744277 10.288292 5.865023 7.129275 0.000000 2.487467 3.230332 3.675827 3.070985 1.022449 2.661420 3.420352 4.046948 4.403122 3.352974 5.458298 2.091418 6.639177 5.148083 3.071509 4.024036 4.115591 7.829004 5.153953 5.224894 5.675210 4.172570 4.552916 4.142278 4.106648 5.098673 5.997228 5.185304 6.442661 7.102020 5.105695 5.473430 6.077587 4.036305 4.200836 7.687164 8.250077 8.690841 5.877620 5.987562 1.773187 0.000000 6.391452 6.600702 9.005029 9.421876 6.655606 5.500026 8.183008 6.184387 9.080965 3.951687 9.007149 6.186072 10.192830 6.159390 8.835629 3.446519 3.446387 10.472300 2.183341 2.181968 1.095663 8.254423 6.012846 7.257027 9.084435 10.115403 9.228256 8.053533 10.165305 11.123024 6.601072 5.236716 6.942790 4.345214 4.342231 9.699025 10.704354 11.410733 2.517712 2.517168 7.261155 6.675397 0.000000 4.331761 3.516183 0.995872 2.423456 3.507460 4.151758 3.275244 4.199209 4.428439 5.636550 5.731860 3.412549 6.931651 5.428907 1.980005 6.226168 6.689301 8.239773 7.631583 8.015056 8.434707 3.408822 4.599519 3.326581 4.780745 4.327903 5.748177 6.111312 7.177189 6.857895 5.471870 6.318820 5.762201 5.769691 6.633734 8.552674 8.283926 9.097066 8.223938 8.849355 3.621051 3.873674 9.517002 0.000000 C16H23NO3S 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 0 286.2410999999998 AuxInfo=1/0/N:18,14,13,8,11,21,19,20,16,17,9,10,7,15,12,6,5,3,4,2,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,19.1,20.1/rA:44SO1OO1NCCCCC3CC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s7;s6;s9;s2s5s6;s11;s8;s3s4s7;s10;s10;s13;s16;s17;s19s20;s7;s8;s8;s9;s9;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s18;s18;s19;s20;s5;s5;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3712953 0.1904679 0.1456110 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= 77537 LenC2= 13686 LenP2D= 42132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 8.87D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 44 MxSgA2= 44. 1 Closed 1 0 1 -1300.22730521322 -1299.90644927038 0.320855942841 -1300.47132264336 -0.564873372974 -1300.39207529321 0.079247350145 -1300.71574759795 -0.323672304735 -1300.75972215728 -0.043974559332 -1300.76528955253 -0.005567395247 -1300.76649827713 -0.001208724605 -1300.76667004402 -0.000171766888 -1300.76667804247 -0.000007998451 -1300.76696201483 -0.000283972361 -1300.76696438317 -0.000002368336 -1300.76696348175 0.000000901414 -1300.76696549960 -0.000002017845 -1300.76696557719 -0.000000077595 -1300.76696558661 -0.000000009413 -1300.76696558702 -0.000000000417 -1300.76696558709 -0.000000000065 -1300.76696558708 0.000000000005 -1300.76696559 19 1.295082833989e+03 -6.856351777439e+03 2.357541910671e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231334 IEndB= 231334 NGot= 402653184 MDV= 402508451 LenX= 402508451 LenY= 402438314 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652476 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= 780000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 3.51D+02 7.51D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 8.79D+01 2.27D+00. 132 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 4.21D-01 6.52D-02. 132 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.85D-04 9.33D-04. 81 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 2.88D-08 1.67D-05. 9 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 3.77D-12 1.31D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 1.31D-15 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 621 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.078 9.125 213.521 -4.252 7.991 154.395 411.537 5.583 381.886 -32.517 43.263 305.355 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6522.800S 2018-03-15T17:07:55.000+01:00 -88.09539 -18.82005 -18.77550 -18.73734 -14.02154 -10.04760 -10.01008 -9.96546 -9.95880 -9.92716 -9.91313 -9.90905 -9.90846 -9.90791 -9.90761 -9.90460 -9.89820 -9.89782 -9.89587 -9.88441 -9.88149 -7.69600 -5.71942 -5.71470 -5.70515 -1.02485 -0.95038 -0.94553 -0.83086 -0.78754 -0.76483 -0.73880 -0.70983 -0.67705 -0.67643 -0.65840 -0.64164 -0.61424 -0.58216 -0.55671 -0.55173 -0.54495 -0.52850 -0.52062 -0.50227 -0.49015 -0.46279 -0.45687 -0.44273 -0.42457 -0.42199 -0.41298 -0.41206 -0.39897 -0.39460 -0.38809 -0.38039 -0.37646 -0.37438 -0.36790 -0.36164 -0.34863 -0.34528 -0.33741 -0.33138 -0.32602 -0.32042 -0.31369 -0.31231 -0.30352 -0.30114 -0.29675 -0.29200 -0.28823 -0.28567 -0.28313 -0.27148 -0.24515 -0.23335 -0.22827 -0.22674 -0.22031 -0.19756 -0.07669 -0.04555 -0.04266 -0.03822 0.00268 0.01295 0.03247 0.06684 0.07752 0.08792 0.08832 0.09244 0.09975 0.10597 0.11007 0.11782 0.12809 0.12875 0.13350 0.13697 0.13797 0.14770 0.14985 0.15223 0.15812 0.16456 0.16632 0.16683 0.17318 0.17661 0.18488 0.18799 0.19243 0.20239 0.20478 0.20878 0.21432 0.21832 0.22151 0.22815 0.23233 0.24284 0.24847 0.25579 0.26027 0.26575 0.27098 0.27236 0.28435 0.28968 0.29613 0.30012 0.30697 0.30902 0.31404 0.32243 0.32697 0.33396 0.34323 0.34491 0.35125 0.35895 0.36071 0.36856 0.37419 0.38272 0.39089 0.39571 0.40193 0.40841 0.41510 0.41553 0.42634 0.43152 0.44177 0.44910 0.45478 0.46493 0.47067 0.47300 0.48486 0.49297 0.49570 0.49679 0.50576 0.51606 0.54299 0.55520 0.55990 0.57550 0.59035 0.59755 0.60334 0.60940 0.62053 0.62099 0.63493 0.64866 0.67181 0.68561 0.69239 0.71942 0.72433 0.74556 0.75335 0.75873 0.80192 0.80594 0.82576 0.84138 0.84602 0.85498 0.87011 0.87910 0.90579 0.91506 0.93142 0.93573 0.94479 0.95830 0.96463 0.97305 0.98184 0.99230 1.00288 1.01169 1.02110 1.03340 1.05467 1.07468 1.08428 1.08491 1.10614 1.11248 1.13033 1.14143 1.14395 1.15274 1.18340 1.18777 1.19150 1.20620 1.22108 1.22971 1.25954 1.28496 1.31758 1.32198 1.38416 1.41950 1.45114 1.48321 1.53954 1.64721 1.72686 1.76693 5.18235 5.26662 5.35612 7.50039 22.31408 22.39880 22.49947 22.51818 22.54510 22.55839 22.58405 22.59301 22.62697 22.63924 22.66005 22.67298 22.67805 22.68649 22.70536 22.78129 31.47617 41.46466 41.54071 41.58608 191.75246 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 S O O O 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 H 0.119461 -0.265477 -0.418444 -0.217277 -0.598533 -0.355243 -0.470901 -0.395285 -0.404015 0.469768 -0.328821 0.214180 -0.351598 -0.701638 0.231058 -0.377802 -0.368953 -0.696091 -0.239576 -0.245737 -0.240556 0.302325 0.258460 0.250019 0.238968 0.213726 0.184577 0.211334 0.200502 0.195065 0.214311 0.241050 0.219871 0.277226 0.251096 0.212223 0.210512 0.218651 0.227669 0.226488 0.331097 0.341444 0.229915 0.384951 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 S O O O N C C C C C C C C C C C C C C C C 0.119461 -0.265477 -0.033492 -0.217277 0.074008 -0.355243 -0.168576 0.113194 0.048679 0.469768 0.067090 0.214180 0.043969 -0.026405 0.231058 -0.100576 -0.117857 -0.054705 -0.011907 -0.019249 -0.010641 0.00000 5.02522269e-01 -5.71725824e-01 -8.33229293e-02 2.52078384e+02 9.12522777e+00 2.13521442e+02 -4.25224464e+00 7.99098921e+00 1.54395320e+02 -15.9317 -9.8359 -7.3384 -0.0026 -0.0023 -0.0019 6.1691 28.0975 31.3068 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.7517 27.2033 31.2451 50.0615 52.0949 59.2720 74.7832 90.4314 95.8351 102.3176 124.7428 127.8109 148.1198 165.4959 187.5804 204.9318 219.4585 225.3447 234.4917 262.3730 275.6982 290.0561 313.5543 329.8456 362.5855 389.9424 401.6955 408.1029 451.4492 484.3347 509.2206 560.0257 573.5249 592.0773 607.3089 613.1049 623.8062 632.7556 646.7283 704.9948 707.9479 715.9455 735.3610 750.1718 772.9290 797.1630 832.0266 859.2163 862.0876 890.0068 914.3240 923.6801 925.4085 957.8548 985.5355 988.8551 995.5563 1000.7021 1030.7016 1040.5645 1051.9885 1062.5309 1080.1217 1082.7062 1083.5603 1094.2970 1104.2724 1112.8012 1116.8694 1174.4946 1182.8424 1189.3538 1203.4081 1213.7843 1236.9004 1263.5118 1265.6986 1286.3307 1291.2428 1317.1972 1322.8334 1328.6146 1336.0007 1348.7466 1358.7973 1373.6097 1388.4188 1390.6147 1431.6109 1457.3716 1467.3265 1468.3651 1473.3685 1477.2104 1478.2150 1480.9328 1487.7335 1489.9589 1557.7397 1585.4672 1607.7744 1620.3803 1658.5069 2962.6069 2969.8285 2974.0711 2979.3934 2982.7136 3006.5943 3010.9305 3028.1192 3049.9439 3057.1920 3070.5323 3074.2716 3076.0030 3077.2697 3088.2983 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