Gaussian 09 GINC-KIMIK2121 CBGUSER 000004553 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 296.2144999999998 0 1 AuxInfo=1/0/N:21,14,12,13,10,11,20,18,17,19,9,16,15,7,8,5,6,3,4,2,1/E:(3,4)(5,6)(16,17)(18,19)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:39SOO1O1O1O1NNCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s5s6;s2;s9;s9;s10;s11;s12s13;s2;s7s15;s15;s16;s8s17;s18s19;s1;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s7;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12748.inp" -scrdir="/scratch/" chk=000004553.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000004553 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 32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 20 21 21 21 3 4 7 21 9 15 8 8 16 35 19 10 11 22 12 23 24 13 25 26 14 27 28 14 29 30 31 32 16 17 18 19 33 20 34 20 36 37 38 39 1.4512 1.4494 1.7214 1.7789 1.4236 1.3696 1.2548 1.2548 1.4295 1.0289 1.42 1.5282 1.5278 1.0999 1.5252 1.0979 1.0966 1.5254 1.0956 1.098 1.5269 1.0958 1.097 1.527 1.0969 1.0956 1.0958 1.0971 1.3914 1.3916 1.3948 1.3949 1.0863 1.3948 1.087 1.3949 1.0871 1.091 1.0915 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 9 1 1 16 5 5 6 2 2 2 10 10 11 9 9 9 12 12 23 9 9 9 13 13 25 10 10 10 14 14 27 11 11 11 14 14 29 12 12 12 13 13 31 2 2 16 7 7 15 15 15 19 16 16 20 8 8 17 18 18 19 1 1 1 37 37 38 1 1 1 1 1 1 2 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 4 7 21 7 21 21 15 16 35 35 6 19 19 10 11 22 11 22 22 12 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 14 29 30 29 30 30 13 31 32 31 32 32 16 17 17 15 18 18 19 33 33 20 34 34 17 20 20 19 36 36 37 38 39 38 39 39 120.5506 108.3685 106.8636 110.9887 107.8702 100.1897 116.7278 118.1394 115.0178 113.6492 122.0295 118.9795 118.991 109.6042 109.6131 110.9119 111.6141 106.9642 108.1052 111.5883 109.629 109.8234 109.9561 109.9713 105.7044 111.5906 110.3799 109.5075 109.8118 109.8118 105.5629 111.5895 109.6775 109.4409 109.6661 109.4099 106.9432 111.5828 109.4329 109.6842 109.43 109.6433 106.9549 111.7527 109.6532 109.3557 109.6524 109.3574 106.9483 120.6023 118.9066 120.491 120.8703 119.3728 119.7569 119.7443 119.3117 120.9393 120.0021 120.9018 119.0903 120.0029 119.9923 120.0049 120.0008 117.9749 122.024 109.3549 109.0436 107.8623 111.215 109.5856 109.712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 21 21 3 3 3 4 4 4 7 7 7 15 15 15 9 9 1 1 35 35 5 5 6 6 2 2 2 11 11 11 22 22 22 2 2 2 10 10 10 22 22 22 9 9 9 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 2 2 17 17 2 2 16 16 7 7 15 15 15 15 33 33 16 16 34 34 8 8 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 7 7 7 21 21 21 21 21 21 21 21 21 9 9 9 15 15 16 16 16 16 19 19 19 19 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 16 35 16 35 16 35 37 38 39 37 38 39 37 38 39 10 11 22 16 17 15 18 15 18 17 20 17 20 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 14 29 30 14 29 30 14 29 30 13 31 32 13 31 32 13 31 32 12 31 32 12 31 32 12 31 32 7 18 7 18 19 33 19 33 20 34 20 34 8 20 8 20 19 36 19 36 18 36 18 36 -169.123 52.1474 -34.6131 -173.3427 79.146 -59.5835 -177.833 -56.0298 63.0569 51.1869 172.9901 -67.9232 -64.9376 56.8656 175.9522 118.5874 -118.5913 0.7049 -119.898 59.9972 -109.3702 70.6408 29.8974 -150.0916 179.9983 0.0053 -0.0239 179.9831 176.0209 53.9601 -61.7644 54.3937 -67.6671 176.6085 -63.6624 174.2768 58.5523 -176.0172 61.5803 -54.2209 -54.3952 -176.7977 67.4011 62.9746 -59.4279 -175.2291 -54.2735 -176.0015 66.9701 67.5986 -54.1294 -171.1577 -176.4032 61.8689 -55.1595 54.2774 -66.9816 175.9767 177.0053 55.7463 -61.2954 -67.3429 171.398 54.3564 54.2638 176.0665 -66.9625 175.9984 -62.1989 54.7721 -66.9979 54.8048 171.7758 -54.2602 -176.0634 66.965 67.0005 -54.8027 -171.7742 -175.9832 62.2136 -54.7579 -0.0782 179.9107 -179.9718 0.0171 -179.9007 0.8855 -0.0054 -179.2191 179.973 0.8547 -0.0161 -179.1344 179.9996 -0.0074 -0.7997 179.1933 0.0034 -179.8041 179.1376 -0.6698 -179.9986 -0.1992 0.0084 179.8078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 234 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 39 39 39 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= 13861 NPrTT= 69872 LenC2= 12005 LenP2D= 37632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.26D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00206 0.00511 0.00578 0.00625 0.00694 0.00930 0.01338 0.01949 0.01966 0.01988 0.02000 0.02057 0.02138 0.02157 0.02177 0.02198 0.02261 0.02590 0.02895 0.03377 0.03862 0.04071 0.04186 0.04542 0.04854 0.04909 0.04935 0.05597 0.05609 0.06004 0.06085 0.06145 0.06616 0.06893 0.07498 0.07826 0.07941 0.08041 0.08143 0.08180 0.08236 0.08345 0.09040 0.09481 0.10174 0.11635 0.11974 0.12079 0.12919 0.13905 0.15327 0.15651 0.15890 0.15912 0.15995 0.16061 0.16281 0.16584 0.17578 0.20343 0.21105 0.22116 0.22565 0.23128 0.24713 0.24997 0.25031 0.25146 0.26047 0.26552 0.28192 0.28437 0.28546 0.29524 0.29791 0.29989 0.30164 0.31439 0.33859 0.33949 0.33956 0.34020 0.34034 0.34071 0.34112 0.34155 0.34170 0.34177 0.34285 0.34515 0.34649 0.34792 0.35156 0.35346 0.35421 0.37998 0.39410 0.41686 0.43236 0.43689 0.45033 0.46410 0.47537 0.49385 0.50914 0.52215 0.63578 0.80405 0.81500 0.94698 RFO step: Lambda=-4.78179827D-08. 1 2 3 0.00122530 0.00000170 0.00000000 0.00000164 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 3.08240 3.07510 3.85615 3.59099 2.83071 2.62643 2.44238 2.44770 2.65727 1.97144 2.79404 2.90052 2.91131 2.09846 2.92847 2.09342 2.08826 2.93066 2.08915 2.09343 2.92496 2.08986 2.09663 2.92372 2.09668 2.08996 2.09096 2.09639 2.72879 2.65665 2.68539 2.67102 2.06267 2.65252 2.06506 2.67028 2.06341 2.07329 2.07468 2.07674 2.12000 1.93598 1.88581 1.88587 1.88892 1.70017 2.09943 1.99481 1.76497 1.92018 2.16129 2.06230 2.05959 1.84678 1.93316 1.88327 1.95244 1.91383 1.93138 1.92388 1.89481 1.91549 1.91643 1.93726 1.87487 1.91956 1.94012 1.88933 1.92669 1.91542 1.87168 1.94468 1.90891 1.91025 1.92868 1.90839 1.86100 1.94277 1.91060 1.90919 1.90906 1.92945 1.86091 1.94040 1.92184 1.90722 1.92092 1.90653 1.86530 1.98973 2.19449 2.09896 2.09201 2.10970 2.08114 2.06564 2.15054 2.06690 2.11065 2.06997 2.10254 2.05885 2.07983 2.14451 2.06532 2.12926 2.08860 1.85228 1.85982 1.84469 1.96088 1.97040 1.96437 -1.91303 0.14881 0.45069 2.51253 2.40498 -1.81637 -3.01686 -0.92367 1.16972 0.94046 3.03365 -1.15615 -1.01133 1.08186 -3.10794 2.73074 -1.43323 0.68323 -3.06798 0.07207 1.99230 -1.17709 0.02111 3.13491 -3.13847 0.00542 0.00364 -3.13565 3.10807 1.00829 -1.03618 1.00134 -1.09844 3.14027 -1.14826 3.03515 0.99067 -3.06009 1.08386 -0.96749 -1.00436 3.13959 1.08823 1.13527 -1.00396 -3.05532 -0.96943 -3.10689 1.14339 1.11729 -1.02017 -3.05308 -3.09552 1.05021 -0.98270 0.97583 -1.13683 3.11320 3.12298 1.01031 -1.02285 -1.10085 3.06967 1.03651 0.95644 3.09010 -1.14930 3.08249 -1.06703 0.97675 -1.15747 0.97620 3.01998 -0.96086 -3.09506 1.14528 1.15271 -0.98149 -3.02434 -3.08650 1.06249 -0.98035 -0.04479 3.12415 3.09826 -0.01599 -3.12346 0.00211 0.01650 -3.14111 -3.11069 0.03790 0.00328 -3.13132 3.13928 -0.00471 0.01292 -3.13106 0.00826 -3.13745 -3.14045 -0.00298 3.13143 -0.00614 -0.00774 3.13787 0.00002 -0.00001 -0.00005 0.00003 0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 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0.00004 0.00002 0.00001 0.00003 0.00001 -0.00001 0.00002 0.00000 0.00003 0.00001 0.00001 0.00003 0.00001 0.00000 0.00007 0.00005 0.00005 -0.00003 -0.00001 0.00000 -0.00005 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00005 0.00006 -0.00006 -0.00003 -0.00010 -0.00007 0.00006 -0.00004 0.00006 -0.00004 0.00003 0.00005 0.00000 0.00001 -0.00011 -0.00005 -0.00001 0.00005 0.00008 0.00001 0.00006 0.00000 0.00008 0.00004 -0.00016 0.00013 0.00009 -0.00005 -0.00006 -0.00006 -0.00003 -0.00006 0.00017 -0.00008 0.00001 0.00000 0.00005 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00005 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00010 0.00004 0.00008 -0.00006 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00008 0.00004 0.00002 0.00005 -0.00003 0.00003 0.00000 -0.00008 0.00009 0.00010 0.00006 -0.00003 -0.00003 0.00005 0.00001 -0.00007 0.00002 0.00001 -0.00002 -0.00009 0.00007 0.00003 -0.00003 0.00000 0.00003 -0.00007 0.00001 0.00008 -0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00005 0.00003 0.00001 0.00001 -0.00005 -0.00005 0.00004 0.00001 0.00000 0.00005 0.00002 -0.00004 0.00005 0.00000 0.00001 -0.00003 0.00007 -0.00006 -0.00002 0.00008 -0.00008 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00006 0.00006 -0.00001 -0.00001 0.00003 -0.00003 -0.00002 0.00005 0.00000 -0.00012 0.00004 0.00009 -0.00001 -0.00002 0.00027 0.00041 0.00024 0.00038 0.00022 0.00036 0.00329 0.00334 0.00328 0.00341 0.00346 0.00339 0.00335 0.00340 0.00334 0.00048 0.00054 0.00048 0.00016 0.00017 -0.00021 0.00013 -0.00035 -0.00001 0.00038 0.00040 0.00059 0.00061 0.00019 0.00024 0.00015 0.00013 0.00018 0.00010 0.00013 0.00018 0.00009 -0.00030 -0.00022 -0.00028 -0.00021 -0.00014 -0.00020 -0.00020 -0.00013 -0.00019 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00003 0.00001 0.00003 0.00009 0.00015 0.00009 0.00004 0.00010 0.00004 0.00004 0.00009 0.00004 -0.00003 -0.00004 -0.00008 -0.00002 -0.00004 -0.00008 0.00002 0.00000 -0.00004 -0.00001 0.00003 0.00007 -0.00009 -0.00005 -0.00002 -0.00002 0.00002 0.00005 0.00059 0.00026 0.00058 0.00024 -0.00024 -0.00016 -0.00023 -0.00015 -0.00041 -0.00040 -0.00007 -0.00005 0.00006 0.00004 -0.00002 -0.00003 -0.00011 0.00002 -0.00013 0.00001 0.00011 -0.00002 0.00013 0.00000 3.08248 3.07514 3.85599 3.59112 2.83080 2.62638 2.44231 2.44764 2.65724 1.97138 2.79420 2.90044 2.91131 2.09846 2.92851 2.09342 2.08827 2.93066 2.08914 2.09342 2.92500 2.08985 2.09663 2.92369 2.09667 2.08995 2.09096 2.09640 2.72869 2.65669 2.68547 2.67096 2.06268 2.65250 2.06505 2.67028 2.06341 2.07328 2.07469 2.07674 2.11992 1.93602 1.88584 1.88592 1.88889 1.70019 2.09943 1.99474 1.76506 1.92028 2.16135 2.06227 2.05956 1.84683 1.93317 1.88319 1.95246 1.91384 1.93136 1.92379 1.89488 1.91553 1.91640 1.93727 1.87489 1.91950 1.94013 1.88941 1.92666 1.91543 1.87168 1.94470 1.90889 1.91020 1.92870 1.90840 1.86101 1.94273 1.91055 1.90922 1.90907 1.92946 1.86096 1.94042 1.92180 1.90726 1.92092 1.90654 1.86527 1.98980 2.19443 2.09895 2.09209 2.10962 2.08115 2.06565 2.15051 2.06692 2.11065 2.06991 2.10261 2.05883 2.07981 2.14454 2.06529 2.12924 2.08865 1.85229 1.85971 1.84473 1.96097 1.97039 1.96435 -1.91275 0.14923 0.45093 2.51291 2.40520 -1.81601 -3.01357 -0.92033 1.17300 0.94386 3.03711 -1.15276 -1.00798 1.08526 -3.10461 2.73122 -1.43269 0.68372 -3.06782 0.07225 1.99209 -1.17696 0.02076 3.13490 -3.13809 0.00582 0.00423 -3.13504 3.10826 1.00853 -1.03604 1.00148 -1.09825 3.14037 -1.14812 3.03533 0.99077 -3.06038 1.08364 -0.96777 -1.00458 3.13945 1.08803 1.13507 -1.00409 -3.05550 -0.96942 -3.10691 1.14339 1.11731 -1.02018 -3.05307 -3.09548 1.05021 -0.98267 0.97593 -1.13668 3.11329 3.12302 1.01041 -1.02280 -1.10081 3.06976 1.03655 0.95641 3.09006 -1.14938 3.08246 -1.06708 0.97667 -1.15745 0.97620 3.01994 -0.96087 -3.09502 1.14535 1.15261 -0.98154 -3.02436 -3.08652 1.06251 -0.98030 -0.04419 3.12441 3.09884 -0.01575 -3.12371 0.00195 0.01627 -3.14126 -3.11110 0.03750 0.00321 -3.13137 3.13934 -0.00467 0.01291 -3.13110 0.00815 -3.13742 -3.14058 -0.00297 3.13154 -0.00616 -0.00761 3.13787 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000009 0.006589 0.001225 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.507885e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 20 21 21 21 3 4 7 21 9 15 8 8 16 35 19 10 11 22 12 23 24 13 25 26 14 27 28 14 29 30 31 32 16 17 18 19 33 20 34 20 36 37 38 39 1.6311 1.6273 2.0406 1.9003 1.4979 1.3898 1.2924 1.2953 1.4062 1.0432 1.4785 1.5349 1.5406 1.1105 1.5497 1.1078 1.1051 1.5508 1.1055 1.1078 1.5478 1.1059 1.1095 1.5472 1.1095 1.106 1.1065 1.1094 1.444 1.4058 1.421 1.4134 1.0915 1.4037 1.0928 1.4131 1.0919 1.0971 1.0979 1.099 -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 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 3 3 3 4 4 7 9 1 1 16 5 5 6 2 2 2 10 10 11 9 9 9 12 12 23 9 9 9 13 13 25 10 10 10 14 14 27 11 11 11 14 14 29 12 12 12 13 13 31 2 2 16 7 7 15 15 15 19 16 16 20 8 8 17 18 18 19 1 1 1 37 37 38 1 1 1 1 1 1 2 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 4 7 21 7 21 21 15 16 35 35 6 19 19 10 11 22 11 22 22 12 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 14 29 30 29 30 30 13 31 32 31 32 32 16 17 17 15 18 18 19 33 33 20 34 34 17 20 20 19 36 36 37 38 39 38 39 39 121.467 110.9235 108.0492 108.0522 108.2274 97.4123 120.2887 114.2945 101.1253 110.0184 123.8329 118.1612 118.0059 105.8125 110.7618 107.9032 111.8665 109.6545 110.6598 110.2304 108.5648 109.7498 109.8032 110.997 107.422 109.9829 111.1609 108.2508 110.3912 109.7456 107.2393 111.4221 109.3724 109.4491 110.505 109.3426 106.6274 111.3127 109.4694 109.3884 109.3812 110.5496 106.6222 111.1768 110.1131 109.2756 110.0605 109.2363 106.874 114.003 125.7351 120.2618 119.8635 120.8769 119.2407 118.3524 123.217 118.4244 120.9313 118.6006 120.4669 117.9632 119.1653 122.8714 118.3342 121.9974 119.668 106.1281 106.5601 105.693 112.35 112.8956 112.5503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 21 21 3 3 3 4 4 4 7 7 7 15 15 15 9 9 1 1 35 35 5 5 6 6 2 2 2 11 11 11 22 22 22 2 2 2 10 10 10 22 22 22 9 9 9 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 2 2 17 17 2 2 16 16 7 7 15 15 15 15 33 33 16 16 34 34 8 8 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 7 7 7 7 21 21 21 21 21 21 21 21 21 9 9 9 15 15 16 16 16 16 19 19 19 19 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 16 35 16 35 16 35 37 38 39 37 38 39 37 38 39 10 11 22 16 17 15 18 15 18 17 20 17 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 296.2144999999998 AuxInfo=1/0/N:21,14,12,13,10,11,20,18,17,19,9,16,15,7,8,5,6,3,4,2,1/E:(3,4)(5,6)(16,17)(18,19)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:39SOO1O1O1O1NNCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s5s6;s2;s9;s9;s10;s11;s12s13;s2;s7s15;s15;s16;s8s17;s18s19;s1;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s7;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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5.357616 4.120139 6.559050 4.473188 6.735168 5.852145 0.000000 5.794609 2.121237 5.690324 6.236635 6.018348 4.405559 4.690304 4.757911 1.110456 2.176132 2.194023 2.816951 2.826539 3.388122 2.653858 4.019497 2.686319 5.020613 4.035453 5.043549 7.394992 0.000000 5.621392 2.614609 5.045130 6.767833 8.553939 7.213695 4.591557 7.348040 2.160040 1.107790 2.799833 2.189045 3.381412 2.836932 4.002176 4.825595 4.913002 6.218727 6.268727 6.847040 6.746663 3.081050 0.000000 5.180432 2.645283 4.420199 6.066325 8.083370 6.771778 4.621667 6.904195 2.173325 1.105062 3.501538 2.202249 3.988434 3.523551 3.813606 4.670429 4.592794 5.960746 5.884322 6.489525 6.669177 2.487892 1.783652 0.000000 6.787672 2.788845 7.066911 7.339910 5.876392 4.256520 5.051458 4.654455 2.196656 3.512270 1.105531 3.995850 2.195921 3.518503 3.053086 4.328054 2.879278 5.190695 4.069511 5.103571 7.983842 2.535324 3.804379 4.347799 0.000000 6.556195 2.691816 6.594286 7.475101 7.396975 5.951395 4.848428 6.197540 2.160932 2.791539 1.107794 3.370125 2.189327 2.826810 3.583624 4.624764 4.054174 5.786658 5.334134 6.101513 7.545779 3.091913 2.586146 3.790963 1.781942 0.000000 7.616885 4.596744 6.754476 8.591844 9.836688 8.117880 6.871349 8.569937 3.486410 2.182082 3.983631 1.105904 3.515460 2.194991 5.852857 6.909057 6.385322 8.217945 7.777133 8.611212 8.936517 3.820538 2.507859 2.535677 5.036835 4.185330 0.000000 7.528881 4.164068 6.890557 8.208151 8.515821 6.665901 6.708172 7.250884 2.814494 2.185737 3.411182 1.109487 2.843540 2.182728 5.146267 6.393313 5.329473 7.540558 6.666358 7.672340 9.076109 2.646436 3.101199 2.514126 4.250267 4.066796 1.776564 0.000000 8.268828 4.209411 8.129545 8.812453 7.293603 5.203054 6.886735 6.021952 2.811639 3.404811 2.187040 2.841667 1.109514 2.182670 4.807307 6.229197 4.507797 7.165177 5.749838 6.978325 9.700792 2.652082 4.071470 4.232472 2.516448 3.102217 3.854150 2.682510 0.000000 8.784850 4.671988 8.718622 9.523843 8.090006 6.142790 7.162067 6.856517 3.489944 3.985575 2.183350 3.516099 1.105957 2.195019 5.372564 6.670007 5.264345 7.661443 6.487055 7.599274 9.955552 3.832687 4.201842 5.032802 2.518034 2.514373 4.361949 3.854839 1.776568 0.000000 9.183490 5.376778 8.662465 10.039745 9.677071 7.657678 7.975261 8.388932 3.964243 3.517969 3.517046 2.190420 2.189166 1.106488 6.420839 7.710218 6.547878 8.887909 7.908432 8.990115 10.479797 4.202603 3.850598 4.365891 4.359678 3.841494 2.544782 2.495502 2.496611 2.542404 0.000000 8.181883 4.517380 7.712256 9.229677 9.538619 7.763113 6.865574 8.265285 3.394487 2.844676 2.840305 2.181768 2.180682 1.109364 5.708229 6.824497 6.144898 8.099586 7.533208 8.423656 9.255749 4.082075 2.673435 3.855426 3.842427 2.658841 2.500363 3.094207 3.093922 2.501156 1.779778 0.000000 6.027657 2.823710 6.492090 6.073094 3.934393 2.372900 4.662859 2.649031 2.719008 4.194504 2.978894 4.903306 3.907507 5.052994 2.202052 3.482592 1.091519 3.936879 2.158235 3.449360 7.521971 2.204632 4.847644 4.514892 2.378791 3.827773 5.959388 4.718616 3.606768 4.530593 5.823946 5.662465 0.000000 3.283302 4.543959 4.814973 2.770676 4.854102 5.775756 2.677568 4.662261 5.915402 6.880236 6.572565 8.307771 8.053299 8.812279 3.456275 2.168013 3.939442 1.092781 3.418407 2.172531 3.914344 6.027343 6.952952 6.722022 6.192703 6.648355 9.048093 8.480445 8.213648 8.647887 9.847506 8.965579 5.029649 0.000000 2.464525 2.171042 2.874309 3.680228 6.984840 6.641821 1.043239 6.118228 3.574638 3.910794 4.421201 5.451473 5.830356 6.068131 2.497290 2.017425 3.898083 3.324481 4.667018 4.474819 3.423740 4.221552 3.621284 3.803753 4.672006 4.177494 5.953163 5.961311 6.322674 6.540290 7.158782 5.980897 4.637246 3.690950 0.000000 5.448544 5.324321 6.764390 4.617651 2.439585 3.981631 4.643143 2.695887 6.294700 7.584916 6.741216 8.754819 8.030585 9.097127 3.939781 3.458239 3.458921 2.187865 2.171726 1.091909 6.411238 6.052061 7.938891 7.546538 6.049740 7.128374 9.675431 8.680316 7.905546 8.535856 10.001173 9.477952 4.326115 2.536368 5.458686 0.000000 2.443974 5.704330 3.755806 2.990885 8.144367 8.792300 3.005691 7.815148 7.185346 7.558712 7.970759 9.108228 9.454728 9.771998 5.343480 3.976248 6.433529 4.045275 6.424731 5.397249 1.097135 7.641835 7.241402 7.245359 7.974330 7.680993 9.525745 9.548343 9.891617 10.088598 10.864355 9.631670 7.458034 3.307935 3.705860 5.838044 0.000000 2.450633 5.394205 2.989198 3.760415 9.174662 9.413579 3.055242 8.618982 6.757181 6.781927 7.583011 8.294386 8.964552 9.013117 5.492661 4.395923 6.797301 5.000086 7.152270 6.402027 1.097875 7.375252 6.288046 6.445788 7.829535 7.160196 8.533901 8.865542 9.522471 9.625011 10.087911 8.747130 7.693800 4.579427 3.231278 7.062848 1.823486 0.000000 2.438944 6.381315 3.090151 3.084792 9.318986 9.842821 3.943200 8.932849 7.761803 7.829059 8.775094 9.342965 10.151446 10.231440 6.246516 5.024526 7.411334 5.278830 7.535191 6.607427 1.098963 8.173656 7.526928 7.297450 8.957590 8.524390 9.587026 9.752253 10.563118 10.903544 11.284739 10.106224 8.370078 4.648663 4.368340 7.086623 1.830191 1.827139 0.000000 0.2612195 0.1996311 0.1211383 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= 245 245 245 245 245 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13861 NPrTT= 69872 LenC2= 11774 LenP2D= 36428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.62D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 243 244 244 244 244 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1387.41580941617 -1387.68971780552 -0.273908389353 -1387.96973782986 -0.280020024334 -1383.78856513336 4.181172696497 -1387.69039439024 -3.901829256873 -1388.06763777545 -0.377243385216 -1387.97511216885 0.092525606602 -1388.18528291393 -0.210170745079 -1388.22301057146 -0.037727657535 -1388.22553326127 -0.002522689802 -1388.22616403581 -0.000630774539 -1388.22619596473 -0.000031928926 -1388.22620506627 -0.000009101533 -1388.22657216994 -0.000367103672 -1388.22657170749 0.000000462447 -1388.22657190159 -0.000000194102 -1388.22657230420 -0.000000402611 -1388.22657286798 -0.000000563780 -1388.22657289301 -0.000000025027 -1388.22657289372 -0.000000000706 -1388.22657289381 -0.000000000091 -1388.22657289385 -0.000000000040 -1388.22657289387 -0.000000000025 -1388.22657289 23 1.385112167875e+03 -7.106205034935e+03 2.408802266941e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916597. IVT= 215732 IEndB= 215732 NGot= 2818572288 MDV= 2293946252 LenX= 2293946252 LenY= 2293881295 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.64200854e+00 7.72691310e-01 2.80225216e-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 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.099804007 -0.040994739 0.039668092 -0.015424451 0.030568685 0.013337416 0.015406004 0.157879708 -0.074263206 -0.157746637 -0.078058169 0.021285584 -0.044882637 -0.016640679 -0.018316304 0.042784111 -0.020508810 0.024586285 0.025382570 -0.043523125 -0.027402657 -0.001228789 -0.001833039 -0.000103167 0.036823506 -0.009257065 -0.007414937 -0.003956260 0.006646196 0.000682652 -0.001121336 -0.000181700 0.005524843 0.003080933 0.000684355 -0.002523909 0.003356011 -0.001438029 0.000337321 0.004281463 -0.000429599 -0.000394229 0.003848752 -0.019697105 0.004520553 -0.009294027 0.032885350 -0.012238467 0.006454515 -0.009269620 0.003877243 -0.011449306 -0.006734474 -0.001608019 0.003305437 0.025142812 -0.003641723 -0.018392870 0.003329878 -0.008244301 0.018301203 0.001299051 0.040134598 -0.004938325 -0.006290811 -0.003799158 0.001417838 0.003776126 0.006932511 -0.005566313 0.001119195 -0.006737792 -0.004715986 -0.005837058 0.002345951 0.000103416 0.006764270 0.003095824 0.002183431 0.004968353 -0.004342577 -0.000469170 -0.005311086 -0.005997530 -0.000222763 -0.006584778 -0.004767594 0.003282873 -0.003527747 0.004988277 0.006632488 -0.001422638 -0.002217605 0.001789606 0.005618673 0.004955609 0.001470110 -0.004701345 0.002242312 -0.000551141 0.004439157 -0.001205315 -0.002308472 0.004934544 0.001625922 -0.001063926 -0.006603431 0.000515696 0.001760448 -0.004964471 0.001546949 0.004669496 0.000142815 -0.000527549 -0.002805808 0.003610347 0.003542399 0.157879708 0.028202531 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1388.31995113710 -1388.31996172329 -0.000010586190 -1388.31996046486 0.000001258427 -1388.31996183803 -0.000001373166 -1388.31996183919 -0.000000001161 -1388.31996186505 -0.000000025857 -1388.31996187303 -0.000000007988 -1388.31996187339 -0.000000000354 -1388.31996187350 -0.000000000108 -1388.31996187353 -0.000000000033 -1388.31996187 10 1.382678555742e+03 -6.953459352491e+03 2.335016111127e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916597. IVT= 215732 IEndB= 215732 NGot= 2818572288 MDV= 2293946252 LenX= 2293946252 LenY= 2293881295 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= 32385 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 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 -88.302380 -18.820515 -18.797422 -18.797081 -18.786477 -18.785069 -14.208228 -14.053014 -10.001656 -9.980576 -9.979215 -9.978012 -9.965668 -9.940760 -9.938157 -9.936497 -9.913289 -9.910170 -9.909914 -9.908554 -9.905012 -7.894367 -5.914564 -5.912522 -5.910989 -1.105509 -0.997645 -0.984792 -0.950120 -0.896708 -0.866131 -0.811491 -0.774966 -0.736721 -0.723575 -0.714582 -0.688753 -0.685374 -0.637666 -0.602528 -0.598139 -0.569955 -0.556163 -0.539818 -0.518778 -0.507269 -0.491590 -0.477768 -0.470902 -0.465946 -0.451077 -0.445018 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15.954007 15.952805 15.954391 15.954142 15.956883 15.956736 15.958310 15.958381 15.958439 18.405622 17.467570 17.473893 17.476735 2.491595 2.499450 2.609544 2.816325 2.863371 1.901329 1.691953 1.397432 1.911727 1.835946 1.666518 1.412001 1.624508 2.019789 1.990592 2.157229 1.391460 1.534152 1.865817 1.238982 1.708985 1.562136 1.837884 1.815553 1.693024 1.729559 1.259525 1.705746 1.513158 2.122958 1.258362 1.202982 1.261974 1.161985 2.023246 1.559762 1.536598 1.249856 1.364899 1.351384 1.328318 1.441852 1.160727 1.661353 1.617936 1.478042 1.201533 1.371956 1.993917 1.389426 2.429847 2.215530 2.231714 2.353323 2.361531 1.695087 2.555933 1.980380 2.662960 2.737426 2.975896 1.678786 2.148937 2.422450 2.823388 2.118009 2.390060 1.330287 1.365250 1.716670 1.241401 1.503470 1.263803 1.347169 1.373980 1.725936 1.387544 1.167204 1.244121 1.198325 1.630176 2.113547 1.435387 1.794924 1.621553 1.491390 1.545705 1.463154 1.697966 1.510095 1.285733 1.689133 1.625517 1.256558 1.540452 1.283070 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13.816804 29.677114 57.410621 57.419368 57.394993 57.410926 57.409673 57.407588 57.411941 57.374648 57.391749 57.381380 57.390512 57.398478 57.384515 80.066835 80.067183 105.857748 105.855493 105.851780 105.839861 105.838295 495.224701 1.382678555742D+03 PT17413.900S 2017-04-14T20:02:26.000+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 S O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 1.180360 -0.292805 -0.548988 -0.543018 -0.195956 -0.205490 -0.707981 0.024661 0.018568 -0.442349 -0.441874 -0.408911 -0.407318 -0.397159 0.260181 0.255925 -0.507638 -0.246800 0.435905 -0.417525 -0.785732 0.211150 0.211265 0.198857 0.218175 0.214847 0.216817 0.205426 0.205344 0.216249 0.213926 0.201220 0.301760 0.282397 0.348216 0.295282 0.276671 0.262519 0.293820 0.00000 -18.78507 -14.20823 -14.05301 -10.00166 -9.98058 -9.97922 -9.97801 -9.96567 -9.94076 -9.93816 -9.93650 -9.91329 -9.91017 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-0.539221 0.017498 0.034227 -0.454948 -0.440976 -0.398332 -0.397726 -0.390203 0.363830 0.127863 -0.481490 -0.221964 0.399123 -0.406681 -0.728626 0.208377 0.205285 0.231381 0.233346 0.210752 0.213712 0.200547 0.202000 0.212383 0.209453 0.194019 0.301747 0.259477 0.321899 0.289430 0.281028 0.276738 0.286587 0.00000 1.44791457e+00 1.75648681e+00 1.67223227e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6802 4.4645 4.2504 7.1793 -118.2585 -151.6033 -133.3397 -14.1632 -13.0170 10.3643 16.1420 -17.2028 1.0608 -14.1632 -13.0170 10.3643 15.9672 92.9844 8.1714 -14.3235 13.8887 35.5381 -5.3689 -23.1217 88.8986 -26.4832 -5742.5581 -5265.5010 -581.0801 264.4151 85.0479 -77.0087 6.7532 231.4810 -108.7248 -1714.3234 -1064.8607 -892.9804 26.7618 -56.3033 117.3910 0 -1388.3199619 5.134E-9 1.685E-5 12.0012073,-12.7898695,0.7886622,-10.5299725,-9.6778194,7.7056387 C01 [X(C13H18N2O5S1)] 1.4479146 1.7564868 1.6722323 @ 0.000012693 -0.000078029 0.000023068 -0.000034001 -0.000019016 0.000015137 0.000018857 0.000006290 -0.000002823 0.000010364 0.000016020 0.000002849 0.000015981 0.000017547 0.000001787 -0.000020582 0.000014117 0.000016815 -0.000004847 0.000026213 -0.000032320 -0.000005279 -0.000061227 -0.000021560 0.000031449 0.000011819 -0.000035731 -0.000021540 0.000001560 0.000007521 0.000002871 -0.000001772 0.000004962 0.000008910 -0.000000463 -0.000016657 0.000004832 -0.000009198 -0.000007821 -0.000008672 -0.000013596 0.000007503 0.000012922 0.000033297 0.000000342 0.000028495 0.000031009 0.000006078 -0.000027215 -0.000018905 -0.000004460 -0.000022544 -0.000032208 0.000000315 0.000024535 0.000046600 0.000013559 -0.000003358 0.000005269 0.000013032 -0.000017661 0.000024292 0.000035611 -0.000003763 0.000001591 0.000002283 0.000005339 -0.000005984 -0.000002738 -0.000001551 -0.000002304 -0.000004489 -0.000001781 -0.000002520 -0.000004093 0.000004823 -0.000004834 -0.000002726 -0.000004672 -0.000002645 -0.000003871 -0.000008075 -0.000000954 -0.000003839 -0.000006653 0.000006979 -0.000004107 0.000000499 0.000000191 -0.000003196 -0.000000886 -0.000001022 -0.000007051 0.000005836 -0.000004305 -0.000003588 0.000003185 0.000001988 -0.000001614 0.000005087 0.000009862 0.000005328 -0.000016585 -0.000007225 0.000000399 -0.000001338 0.000003897 0.000005656 0.000008395 0.000000892 0.000005875 0.000009007 0.000011478 -0.000008746 -0.000003080 -0.000004702 0.000003311 296.2144999999998 AuxInfo=1/0/N:21,14,12,13,10,11,20,18,17,19,9,16,15,7,8,5,6,3,4,2,1/E:(3,4)(5,6)(16,17)(18,19)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:39SOO1O1O1O1NNCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s5s6;s2;s9;s9;s10;s11;s12s13;s2;s7s15;s15;s16;s8s17;s18s19;s1;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s7;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000004553 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H18N2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2144999999998 0 1 AuxInfo=1/0/N:21,14,12,13,10,11,20,18,17,19,9,16,15,7,8,5,6,3,4,2,1/E:(3,4)(5,6)(16,17)(18,19)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:39SOO1O1O1O1NNCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s5s6;s2;s9;s9;s10;s11;s12s13;s2;s7s15;s15;s16;s8s17;s18s19;s1;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s7;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29937.inp" -scrdir="/scratch/" chk=000004553-Freq.chk nprocshared=8 mem=21GB #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 000004553 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 32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000200 0.000060 0.098116 0.027241 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.124587e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1847.4447573426 254 588 254 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 39 39 39 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 0 296.2144999999998 AuxInfo=1/0/N:21,14,12,13,10,11,20,18,17,19,9,16,15,7,8,5,6,3,4,2,1/E:(3,4)(5,6)(16,17)(18,19)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:39SOO1O1O1O1NNCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s5s6;s2;s9;s9;s10;s11;s12s13;s2;s7s15;s15;s16;s8s17;s18s19;s1;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s7;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.138322 0.000000 1.631136 4.279289 0.000000 1.627275 4.889443 2.842492 0.000000 7.397077 6.089356 8.456320 6.631667 0.000000 7.611355 5.113991 8.323698 7.210616 2.283045 0.000000 2.040588 2.710600 3.033471 2.978258 6.407447 6.393735 0.000000 6.827079 4.965069 7.733612 6.285824 1.292450 1.295268 5.688946 0.000000 5.494661 1.497946 5.368335 6.196831 6.544592 5.069003 4.203571 5.296592 0.000000 5.713598 2.419240 5.152590 6.645442 7.981918 6.514889 4.767032 6.748274 1.534887 0.000000 6.619252 2.500678 6.654290 7.350320 6.744517 5.104703 5.008109 5.491618 1.540598 2.547689 0.000000 7.230287 3.811267 6.576267 8.100577 8.805882 7.044935 6.297820 7.528926 2.530294 1.549678 2.985017 0.000000 7.966850 3.863114 7.811477 8.688291 7.695203 5.757554 6.483123 6.419799 2.532100 2.984387 1.550840 2.553361 0.000000 8.144311 4.322759 7.686180 9.036898 8.961108 7.067508 6.888560 7.671438 2.966857 2.559176 2.557925 1.547822 1.547164 0.000000 3.965202 1.389847 4.561655 4.302753 4.798858 4.156903 2.466702 3.763578 2.505110 3.704123 3.252169 4.986830 4.658651 5.417449 0.000000 2.915887 2.376898 3.940170 3.197195 5.027867 5.019856 1.406166 4.283376 3.779472 4.731779 4.526413 6.157948 6.000476 6.665172 1.444013 0.000000 5.123402 2.488045 5.778060 5.113528 3.643010 2.751520 3.749387 2.478662 2.971610 4.401234 3.430583 5.393895 4.630936 5.668703 1.405839 2.471367 0.000000 3.472303 3.688745 4.800187 3.121436 4.181289 4.797781 2.459194 3.771231 4.970949 6.049959 5.607669 7.414604 7.056166 7.877253 2.471694 1.421045 2.846823 0.000000 5.411456 3.737833 6.352613 5.021076 2.379130 2.379563 4.210574 1.478540 4.381024 5.783147 4.767827 6.791075 5.944982 7.057060 2.421054 2.804865 1.413443 2.418611 0.000000 4.743979 4.232454 5.961333 4.154544 2.778755 3.654465 3.743602 2.493815 5.228970 6.505825 5.724550 7.701017 7.049433 8.062006 2.848459 2.457672 2.482457 1.403651 1.413052 0.000000 1.900267 5.497661 2.862227 2.862429 8.613640 9.052573 2.962351 8.166994 6.919442 7.085068 7.835387 8.622471 9.251327 9.405063 5.357617 4.120138 6.559049 4.473188 6.735168 5.852145 0.000000 5.794609 2.121237 5.690324 6.236635 6.018348 4.405559 4.690304 4.757911 1.110456 2.176131 2.194023 2.816951 2.826539 3.388122 2.653858 4.019498 2.686320 5.020613 4.035454 5.043549 7.394992 0.000000 5.621392 2.614610 5.045130 6.767833 8.553939 7.213696 4.591557 7.348040 2.160040 1.107791 2.799833 2.189045 3.381412 2.836932 4.002177 4.825595 4.913002 6.218727 6.268728 6.847040 6.746663 3.081051 0.000000 5.180432 2.645283 4.420199 6.066324 8.083370 6.771778 4.621667 6.904195 2.173324 1.105061 3.501537 2.202249 3.988434 3.523551 3.813606 4.670429 4.592794 5.960746 5.884322 6.489524 6.669177 2.487892 1.783652 0.000000 6.787673 2.788846 7.066911 7.339911 5.876392 4.256520 5.051458 4.654454 2.196656 3.512270 1.105531 3.995850 2.195921 3.518502 3.053087 4.328055 2.879278 5.190695 4.069511 5.103571 7.983843 2.535325 3.804380 4.347799 0.000000 6.556196 2.691816 6.594286 7.475101 7.396976 5.951396 4.848428 6.197540 2.160932 2.791539 1.107794 3.370124 2.189327 2.826809 3.583625 4.624765 4.054174 5.786658 5.334135 6.101513 7.545779 3.091913 2.586145 3.790962 1.781942 0.000000 7.616886 4.596745 6.754476 8.591844 9.836689 8.117881 6.871349 8.569938 3.486410 2.182082 3.983631 1.105904 3.515460 2.194992 5.852857 6.909057 6.385323 8.217945 7.777134 8.611212 8.936517 3.820539 2.507859 2.535678 5.036836 4.185329 0.000000 7.528882 4.164068 6.890556 8.208150 8.515820 6.665900 6.708172 7.250883 2.814494 2.185737 3.411181 1.109487 2.843540 2.182727 5.146266 6.393313 5.329473 7.540557 6.666358 7.672339 9.076108 2.646435 3.101199 2.514126 4.250266 4.066795 1.776565 0.000000 8.268829 4.209412 8.129546 8.812453 7.293603 5.203054 6.886736 6.021952 2.811639 3.404811 2.187040 2.841667 1.109513 2.182670 4.807307 6.229198 4.507798 7.165177 5.749838 6.978325 9.700792 2.652083 4.071470 4.232472 2.516448 3.102216 3.854151 2.682509 0.000000 8.784850 4.671988 8.718622 9.523842 8.090005 6.142790 7.162067 6.856516 3.489944 3.985575 2.183349 3.516099 1.105957 2.195019 5.372563 6.670007 5.264345 7.661442 6.487055 7.599273 9.955552 3.832687 4.201842 5.032801 2.518033 2.514373 4.361949 3.854838 1.776568 0.000000 9.183490 5.376778 8.662465 10.039745 9.677071 7.657678 7.975261 8.388932 3.964243 3.517969 3.517046 2.190421 2.189166 1.106488 6.420839 7.710219 6.547878 8.887909 7.908433 8.990114 10.479796 4.202603 3.850598 4.365891 4.359678 3.841494 2.544782 2.495502 2.496611 2.542404 0.000000 8.181884 4.517380 7.712256 9.229677 9.538619 7.763113 6.865574 8.265284 3.394487 2.844677 2.840304 2.181768 2.180682 1.109365 5.708229 6.824498 6.144898 8.099586 7.533208 8.423655 9.255749 4.082075 2.673435 3.855427 3.842426 2.658840 2.500364 3.094207 3.093922 2.501156 1.779778 0.000000 6.027657 2.823709 6.492089 6.073094 3.934393 2.372901 4.662859 2.649030 2.719008 4.194504 2.978895 4.903306 3.907507 5.052994 2.202051 3.482592 1.091519 3.936879 2.158235 3.449359 7.521970 2.204632 4.847644 4.514891 2.378791 3.827773 5.959388 4.718615 3.606769 4.530593 5.823946 5.662465 0.000000 3.283302 4.543958 4.814973 2.770676 4.854102 5.775756 2.677568 4.662261 5.915402 6.880236 6.572565 8.307771 8.053299 8.812279 3.456275 2.168013 3.939441 1.092782 3.418407 2.172531 3.914344 6.027343 6.952952 6.722022 6.192703 6.648355 9.048093 8.480444 8.213649 8.647886 9.847506 8.965578 5.029649 0.000000 2.464525 2.171042 2.874309 3.680228 6.984840 6.641821 1.043239 6.118228 3.574639 3.910794 4.421201 5.451474 5.830356 6.068131 2.497290 2.017425 3.898083 3.324481 4.667018 4.474819 3.423740 4.221553 3.621285 3.803753 4.672007 4.177494 5.953164 5.961311 6.322675 6.540290 7.158783 5.980898 4.637246 3.690950 0.000000 5.448544 5.324321 6.764389 4.617652 2.439585 3.981631 4.643143 2.695887 6.294700 7.584916 6.741216 8.754819 8.030585 9.097127 3.939781 3.458239 3.458921 2.187865 2.171726 1.091909 6.411238 6.052062 7.938892 7.546538 6.049740 7.128375 9.675432 8.680315 7.905547 8.535856 10.001173 9.477952 4.326115 2.536368 5.458685 0.000000 2.443973 5.704330 3.755806 2.990886 8.144368 8.792300 3.005691 7.815148 7.185346 7.558712 7.970760 9.108227 9.454728 9.771998 5.343480 3.976248 6.433529 4.045276 6.424732 5.397249 1.097135 7.641835 7.241402 7.245359 7.974331 7.680993 9.525745 9.548343 9.891617 10.088598 10.864355 9.631670 7.458033 3.307935 3.705860 5.838044 0.000000 2.450632 5.394205 2.989199 3.760415 9.174662 9.413579 3.055242 8.618982 6.757181 6.781927 7.583012 8.294386 8.964553 9.013117 5.492661 4.395923 6.797301 5.000086 7.152271 6.402027 1.097875 7.375252 6.288046 6.445788 7.829535 7.160196 8.533902 8.865542 9.522471 9.625011 10.087912 8.747130 7.693800 4.579426 3.231278 7.062847 1.823486 0.000000 2.438944 6.381314 3.090151 3.084793 9.318986 9.842821 3.943201 8.932849 7.761803 7.829058 8.775094 9.342964 10.151446 10.231439 6.246516 5.024525 7.411334 5.278830 7.535191 6.607427 1.098962 8.173656 7.526928 7.297450 8.957591 8.524390 9.587026 9.752253 10.563118 10.903544 11.284739 10.106224 8.370078 4.648663 4.368339 7.086623 1.830191 1.827139 0.000000 C13H18N2O5S 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 0 296.2144999999998 AuxInfo=1/0/N:21,14,12,13,10,11,20,18,17,19,9,16,15,7,8,5,6,3,4,2,1/E:(3,4)(5,6)(16,17)(18,19)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:39SOO1O1O1O1NNCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s5s6;s2;s9;s9;s10;s11;s12s13;s2;s7s15;s15;s16;s8s17;s18s19;s1;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s7;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2612195 0.1996311 0.1211383 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= 13861 NPrTT= 69872 LenC2= 11774 LenP2D= 36428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.62D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 244 244 244 245 245 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1387.46149146788 -1387.70747824328 -0.245986775395 -1386.87675034328 0.830727899996 -1387.46502955995 -0.588279216667 -1388.19535872479 -0.730329164844 -1385.18600661737 3.009352107425 -1387.97878483628 -2.792778218918 -1388.19354394126 -0.214759104977 -1388.26850370038 -0.074959759118 -1388.31353953254 -0.045035832159 -1388.31842805520 -0.004888522660 -1388.31967213938 -0.001244084180 -1388.31979680286 -0.000124663478 -1388.31981262027 -0.000015817412 -1388.31989968656 -0.000087066295 -1388.31989467727 0.000005009298 -1388.31990023794 -0.000005560672 -1388.31990030090 -0.000000062968 -1388.31990049015 -0.000000189246 -1388.31990059610 -0.000000105953 -1388.31990060471 -0.000000008609 -1388.31990060491 -0.000000000200 -1388.31990060506 -0.000000000150 -1388.31990060519 -0.000000000124 -1388.31990061 24 1.382679079512e+03 -6.953460264945e+03 2.335016527485e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532917017. IVT= 216152 IEndB= 216152 NGot= 2818572288 MDV= 2293945832 LenX= 2293945832 LenY= 2293880875 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 2818571640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532712465. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 1.14D+03 2.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 8.78D+02 8.31D+00. 117 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 3.17D+00 2.08D-01. 117 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 2.06D-03 4.06D-03. 83 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 3.91D-07 7.86D-05. 11 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 3.08D-11 6.23D-07. 3 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 7.24D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 8.42D-15 Solved reduced A of dimension 565 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.659 -46.355 297.962 8.384 -2.011 132.203 595.208 -126.565 746.462 5.035 5.287 278.346 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2745.100S 2017-04-14T20:08:21.000+02:00 -88.30236 -18.82053 -18.79742 -18.79707 -18.78646 -18.78506 -14.20823 -14.05300 -10.00165 -9.98057 -9.97921 -9.97800 -9.96566 -9.94076 -9.93815 -9.93648 -9.91329 -9.91018 -9.90992 -9.90856 -9.90501 -7.89435 -5.91455 -5.91251 -5.91098 -1.10551 -0.99765 -0.98479 -0.95012 -0.89670 -0.86613 -0.81149 -0.77497 -0.73672 -0.72357 -0.71458 -0.68875 -0.68538 -0.63767 -0.60253 -0.59814 -0.56995 -0.55616 -0.53982 -0.51878 -0.50727 -0.49159 -0.47776 -0.47090 -0.46595 -0.45107 -0.44502 -0.44244 -0.43912 -0.43277 -0.41909 -0.41612 -0.40957 -0.40595 -0.39747 -0.39132 -0.38787 -0.37499 -0.36192 -0.35349 -0.35065 -0.34344 -0.31823 -0.31355 -0.30855 -0.29693 -0.29567 -0.28885 -0.28368 -0.27947 -0.26582 -0.26289 -0.26095 -0.25547 -0.25454 -0.23896 -0.23575 -0.21295 -0.14932 -0.12087 -0.06231 -0.05782 -0.03400 -0.02629 0.00253 0.01991 0.05268 0.06382 0.07383 0.08200 0.08452 0.08976 0.09783 0.10072 0.10955 0.11331 0.11692 0.12507 0.12651 0.13589 0.14208 0.14853 0.15089 0.15447 0.15642 0.16808 0.17053 0.17651 0.17938 0.18664 0.19350 0.19953 0.20247 0.20654 0.21063 0.21825 0.21914 0.22626 0.23064 0.24481 0.25025 0.25736 0.26223 0.27244 0.28118 0.29019 0.29396 0.29650 0.30544 0.31748 0.32284 0.33478 0.33893 0.34579 0.35072 0.35660 0.35875 0.37265 0.37512 0.37781 0.38630 0.38883 0.39588 0.41161 0.41438 0.42057 0.43176 0.44955 0.45453 0.46200 0.47064 0.48188 0.48564 0.48991 0.50018 0.51879 0.52738 0.53342 0.55790 0.56217 0.57131 0.58737 0.59031 0.59960 0.62838 0.64412 0.64863 0.65904 0.67059 0.67547 0.69018 0.69323 0.69868 0.72070 0.72439 0.72983 0.74358 0.75385 0.78796 0.80335 0.82368 0.83065 0.83289 0.86253 0.86575 0.87946 0.88797 0.89815 0.92736 0.94094 0.94557 0.95691 0.96559 0.98878 0.99224 1.00722 1.01753 1.03882 1.06337 1.06481 1.07073 1.09522 1.09764 1.10340 1.13673 1.14279 1.16657 1.17949 1.19232 1.19966 1.21453 1.22976 1.30284 1.31398 1.36676 1.36985 1.38364 1.41485 1.43472 1.45003 1.54123 1.56482 1.74409 1.84269 5.04992 5.05244 5.08919 7.24747 22.24368 22.44738 22.49225 22.52510 22.55503 22.56561 22.58920 22.63484 22.64453 22.65402 22.67072 22.68026 22.75305 31.34721 31.49190 41.38936 41.41086 41.45159 41.54681 41.57522 191.46836 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 S O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.973034 -0.324087 -0.524400 -0.518357 -0.206965 -0.219689 -0.539467 0.017488 0.034422 -0.455115 -0.440790 -0.398179 -0.398002 -0.390063 0.363519 0.128190 -0.481307 -0.221899 0.399212 -0.406854 -0.728668 0.208298 0.205330 0.231381 0.233334 0.210683 0.213679 0.200512 0.202031 0.212405 0.209441 0.193994 0.301715 0.259411 0.321946 0.289466 0.281037 0.276734 0.286579 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 O O N N C C C C C C C C C C C C C 0.973034 -0.324087 -0.524400 -0.518357 -0.206965 -0.219689 -0.217522 0.017488 0.242719 -0.018404 0.003227 0.016012 0.016435 0.013372 0.363519 0.128190 -0.179592 0.037512 0.399212 -0.117388 0.115682 0.00000 -2.91235921e-01 -2.24737596e+00 1.68560680e+00 2.82658947e+02 -4.63548399e+01 2.97961867e+02 8.38379626e+00 -2.01112321e+00 1.32202662e+02 -6.7841 -4.6321 -0.0008 0.0008 0.0016 5.9003 21.8183 24.2675 40.0302 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7559 24.2416 40.0135 44.4767 53.0490 59.8014 69.4251 116.9535 130.0502 140.9684 150.4161 158.5154 187.0155 196.0125 219.1553 229.8935 244.5160 272.8984 288.1194 318.5697 320.4709 345.0016 374.7701 385.5542 420.0728 428.3284 449.5475 471.4925 485.8058 513.7352 550.4243 562.0929 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