Gaussian 09 GINC-KIMIK2068 CBGUSER 000295667 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.18459999999993 0 1 AuxInfo=1/0/N:14,17,18,7,10,15,16,6,4,3,13,5,8,9,11,12,2,1/CRV:2.3,3.3,5.3,6.3,7.3,11.3,13.3,14.3,15.3,16.3/rA:38NNCCCCCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s5;s6;s7s8;s9;s2s11;s2s9;s8;s11;s12;s15;s16s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s13;s14;s14;s14;s2;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22794.inp" -scrdir="/scratch/" chk=000295667.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000295667 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 13 14 14 14 15 15 16 16 17 17 18 3 4 5 12 13 34 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 10 14 11 13 29 12 15 16 30 31 32 33 17 35 18 36 18 37 38 1.5004 1.4995 1.5013 1.4025 1.4132 0.9994 1.5425 1.1108 1.1125 1.5388 1.1109 1.1108 1.5108 1.1143 1.116 1.4845 1.1092 1.1114 1.4973 1.1124 1.1063 1.3396 1.4969 1.4457 1.3868 1.0857 1.4368 1.4071 1.4106 1.075 1.0978 1.0976 1.0992 1.3843 1.0874 1.3831 1.084 1.4203 1.0876 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 12 12 13 1 1 1 6 6 19 1 1 1 7 7 21 1 1 1 8 8 23 3 3 3 9 9 25 4 4 4 10 10 27 5 5 10 6 6 11 7 7 8 9 9 12 2 2 11 2 2 9 8 8 8 31 31 32 11 11 17 12 12 18 15 15 18 16 16 17 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 5 5 13 34 34 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 10 14 14 11 13 13 8 29 29 12 15 15 11 16 16 9 30 30 31 32 33 32 33 33 17 35 35 18 36 36 18 37 37 17 38 38 110.4621 110.7302 111.5488 108.3814 126.1077 125.5095 109.2783 113.5719 108.6311 110.0203 108.7681 106.4338 108.9309 108.1005 112.9552 109.6306 109.8542 107.3098 113.4511 112.6663 105.9194 108.6292 109.0095 106.8835 110.6255 110.462 109.2284 110.023 111.1106 105.2657 111.526 109.4923 109.6657 108.6254 110.8911 106.4992 122.9109 114.4393 122.6491 125.8237 126.7293 107.4466 121.6684 115.7796 122.538 107.0554 133.9314 119.0131 107.6411 130.376 121.9829 109.4755 121.3886 129.1359 112.3975 111.7733 110.9366 107.011 106.9294 107.5118 118.8475 119.7355 121.417 117.139 120.9892 121.8718 121.3665 120.1401 118.4934 121.6509 119.8673 118.4817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 13 13 34 34 12 12 34 34 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 1 1 23 23 24 24 3 3 25 25 26 26 4 4 27 27 28 28 5 5 14 14 5 5 5 10 10 10 6 6 13 13 6 6 11 11 9 9 15 15 9 9 12 12 2 2 11 11 11 11 35 35 12 12 36 36 15 15 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 12 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 19 20 6 19 20 7 21 22 7 21 22 8 23 24 8 23 24 11 16 11 16 9 30 9 30 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 10 14 10 14 10 14 11 13 11 13 11 13 8 29 8 29 8 29 7 29 7 29 31 32 33 31 32 33 12 15 12 15 2 30 2 30 2 16 2 16 17 35 17 35 18 36 18 36 18 37 18 37 17 38 17 38 16 38 16 38 -160.9887 75.7598 -42.4583 74.9287 -48.3228 -166.5409 174.0834 55.021 -63.5594 -62.306 178.6316 60.0512 164.3791 40.4262 -76.0868 40.9205 -83.0323 160.4546 -0.0049 -179.9527 -179.5947 0.4575 -0.0312 -179.9616 179.5618 -0.3687 171.9847 -65.9474 49.3791 -62.6807 59.3872 174.7137 53.5398 175.6077 -69.0658 52.1378 -68.115 175.3702 170.2405 49.9878 -66.5271 -72.0714 167.6758 51.1609 -10.1819 170.0981 115.9411 -63.7789 -127.9359 52.3441 78.6989 -101.0593 -43.6261 136.6157 -159.7997 20.442 -22.7409 158.5853 98.0202 -80.6535 -145.2729 36.0534 1.4268 -179.9899 -178.876 -0.2926 172.8365 52.4822 -67.5009 -6.8842 -127.2386 112.7783 -179.8529 0.2394 -0.056 -179.9637 179.8485 -0.228 0.054 179.9775 0.0372 179.9903 179.9611 -0.0858 179.9884 0.0626 0.0894 -179.8365 179.9662 -0.0617 0.0249 179.997 -0.037 -179.9888 179.8875 -0.0642 0.0303 179.9952 -179.9415 0.0234 -0.025 -179.9904 179.9275 -0.0379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 228 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9640 LenP2D= 31108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.02D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00264 0.00387 0.00518 0.00730 0.00835 0.01182 0.01276 0.01456 0.01569 0.01643 0.01701 0.01766 0.01803 0.01973 0.01978 0.02006 0.02029 0.02077 0.02136 0.02157 0.02195 0.03407 0.04079 0.04246 0.04268 0.04366 0.04568 0.05374 0.05432 0.05548 0.05963 0.06480 0.07133 0.07212 0.08405 0.08988 0.09144 0.09244 0.09535 0.10134 0.10530 0.12003 0.12826 0.12909 0.14828 0.15845 0.15992 0.15998 0.16000 0.16000 0.16000 0.16002 0.16012 0.16074 0.16701 0.18084 0.20403 0.21967 0.22044 0.22559 0.22961 0.23128 0.24316 0.24425 0.24605 0.24902 0.25116 0.27934 0.28079 0.29094 0.30448 0.31514 0.32020 0.32191 0.32307 0.32326 0.32383 0.32461 0.32502 0.32555 0.32642 0.32767 0.32985 0.33113 0.33806 0.33928 0.34097 0.34260 0.34912 0.35097 0.35177 0.35216 0.35406 0.35511 0.35998 0.36794 0.37478 0.41417 0.41575 0.42253 0.43487 0.44301 0.46504 0.47101 0.47825 0.49093 0.55082 RFO step: Lambda=-4.00616466D-08. 1 2 0.00095453 0.00000047 0.00000030 0.00000009 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 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 2.79916 2.80399 2.80031 2.64438 2.65533 1.92212 2.93418 2.12004 2.09025 2.91159 2.08953 2.11904 2.87571 2.12998 2.09360 2.85189 2.09348 2.08983 2.86515 2.09566 2.09487 2.56863 2.86425 2.75125 2.63569 2.07682 2.72371 2.68559 2.66975 2.05765 2.08574 2.09515 2.09472 2.66116 2.07129 2.66413 2.07122 2.69700 2.07077 2.07087 1.96278 1.96322 1.94838 1.90451 2.19005 2.18851 1.96911 1.94936 1.88313 1.90599 1.88735 1.86482 1.92493 1.88846 1.94798 1.92371 1.90421 1.87392 1.98615 1.93960 1.89901 1.89297 1.89131 1.84930 1.96749 1.91342 1.87863 1.90712 1.92957 1.86467 1.93197 1.91139 1.91200 1.92010 1.92329 1.86385 2.11772 2.01601 2.14944 2.21575 2.21098 1.85642 2.13842 2.05748 2.08727 1.87791 2.33232 2.07290 1.86809 2.27765 2.13743 1.91784 2.11231 2.25302 1.94603 1.94188 1.94314 1.88350 1.88483 1.86091 2.07824 2.10385 2.10109 2.04949 2.12423 2.10947 2.11357 2.09100 2.07861 2.11474 2.08479 2.08365 -2.90741 1.22086 -0.82363 1.15793 -0.99699 -3.04148 2.94566 0.84029 -1.21780 -1.11178 3.06603 1.00795 2.98145 0.83851 -1.19119 0.75595 -1.38700 2.86649 -0.00205 3.13385 -3.12832 0.00758 0.00219 -3.13408 3.12848 -0.00779 3.03040 -1.12421 0.89787 -1.07403 1.05455 3.07662 0.94906 3.07764 -1.18347 0.85842 -1.26159 2.98283 2.94253 0.82252 -1.21625 -1.28711 2.87606 0.83729 -0.18571 2.94994 1.98259 -1.16495 -2.30055 0.83510 1.27384 -1.85847 -0.85829 2.29259 -2.90576 0.24512 -0.30493 2.83233 1.80994 -1.33599 -2.42269 0.71457 -0.03225 3.11376 3.11575 -0.02143 3.08712 0.98340 -1.08977 -0.06053 -2.16426 2.04576 -3.13371 0.01961 0.00012 -3.12974 3.13247 -0.01500 -0.00139 3.13433 0.00118 -3.13528 3.13309 -0.00337 3.12975 -0.00899 0.00091 -3.13782 -3.13278 0.00716 0.00236 -3.14089 0.00240 -3.14018 3.14114 -0.00144 0.00105 3.14121 -3.13891 0.00126 -0.00347 3.13955 3.13911 -0.00106 0.00000 0.00003 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 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0.00009 0.00026 0.00022 0.00024 0.00028 0.00001 0.00050 0.00024 0.00013 -0.00002 -0.00010 -0.00025 -0.00072 -0.00030 -0.00050 -0.00009 0.00035 0.00018 0.00007 -0.00011 0.00060 0.00037 0.00007 -0.00016 -0.00004 -0.00007 0.00014 0.00011 -0.00004 -0.00011 0.00019 0.00012 0.00002 0.00010 0.00005 0.00013 0.00008 0.00011 0.00006 0.00002 -0.00006 0.00000 -0.00006 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00006 -0.00003 -0.00006 0.00004 0.00005 0.00000 0.00004 0.00000 -0.00001 0.00000 -0.00004 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00009 0.00000 -0.00002 0.00002 0.00002 0.00007 -0.00020 -0.00004 0.00000 0.00009 0.00009 0.00006 -0.00001 -0.00005 -0.00001 -0.00004 0.00008 0.00004 -0.00001 -0.00003 0.00001 0.00002 -0.00009 0.00011 -0.00020 -0.00029 0.00029 0.00009 -0.00003 0.00016 0.00009 -0.00003 -0.00006 0.00007 -0.00005 -0.00002 -0.00008 0.00030 -0.00023 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00005 -0.00005 -0.00005 0.00011 0.00006 -0.00001 -0.00002 0.00006 -0.00004 0.00000 0.00004 -0.00004 0.00002 -0.00004 0.00001 -0.00001 -0.00002 0.00004 -0.00109 -0.00105 -0.00113 -0.00111 -0.00107 -0.00115 -0.00033 -0.00029 -0.00035 -0.00031 -0.00027 -0.00032 -0.00052 -0.00042 -0.00044 -0.00053 -0.00043 -0.00044 0.00061 0.00017 0.00006 -0.00039 -0.00028 -0.00017 0.00027 0.00039 -0.00017 -0.00017 -0.00006 -0.00022 -0.00023 -0.00011 -0.00011 -0.00011 0.00000 0.00088 0.00109 0.00090 0.00076 0.00097 0.00078 0.00094 0.00115 0.00096 0.00075 0.00082 0.00064 0.00071 0.00071 0.00078 -0.00027 -0.00042 -0.00023 -0.00038 -0.00032 -0.00047 -0.00074 -0.00110 -0.00117 -0.00153 -0.00094 -0.00130 -0.00009 0.00028 -0.00016 0.00020 -0.00017 -0.00024 -0.00016 -0.00009 -0.00017 -0.00009 0.00042 0.00012 0.00054 0.00024 -0.00005 -0.00017 -0.00017 -0.00030 -0.00071 -0.00031 -0.00046 -0.00006 0.00038 0.00021 0.00005 -0.00012 0.00055 0.00033 0.00005 -0.00018 -0.00004 -0.00009 0.00014 0.00009 -0.00003 -0.00009 0.00019 0.00013 0.00003 0.00009 0.00008 0.00013 2.79924 2.80410 2.80037 2.64440 2.65527 1.92212 2.93412 2.12005 2.09024 2.91160 2.08951 2.11901 2.87570 2.12998 2.09360 2.85188 2.09346 2.08983 2.86520 2.09563 2.09481 2.56867 2.86430 2.75125 2.63573 2.07682 2.72371 2.68559 2.66971 2.05765 2.08571 2.09515 2.09472 2.66116 2.07128 2.66416 2.07122 2.69699 2.07078 2.07086 1.96277 1.96323 1.94839 1.90452 2.19006 2.18850 1.96902 1.94936 1.88311 1.90602 1.88737 1.86489 1.92474 1.88842 1.94799 1.92380 1.90430 1.87398 1.98614 1.93955 1.89900 1.89293 1.89139 1.84934 1.96749 1.91339 1.87864 1.90714 1.92947 1.86478 1.93177 1.91109 1.91229 1.92019 1.92326 1.86400 2.11781 2.01598 2.14938 2.21582 2.21093 1.85641 2.13834 2.05779 2.08705 1.87792 2.33231 2.07290 1.86808 2.27765 2.13744 1.91785 2.11228 2.25304 1.94599 1.94183 1.94309 1.88361 1.88489 1.86090 2.07822 2.10391 2.10105 2.04949 2.12427 2.10943 2.11359 2.09097 2.07862 2.11472 2.08477 2.08369 -2.90850 1.21981 -0.82476 1.15682 -0.99806 -3.04262 2.94533 0.84000 -1.21814 -1.11209 3.06576 1.00762 2.98093 0.83809 -1.19162 0.75542 -1.38743 2.86605 -0.00143 3.13402 -3.12826 0.00720 0.00191 -3.13424 3.12875 -0.00741 3.03023 -1.12438 0.89781 -1.07426 1.05432 3.07651 0.94895 3.07753 -1.18347 0.85930 -1.26051 2.98373 2.94329 0.82348 -1.21547 -1.28617 2.87721 0.83826 -0.18496 2.95076 1.98323 -1.16423 -2.29984 0.83588 1.27357 -1.85889 -0.85853 2.29220 -2.90609 0.24464 -0.30566 2.83123 1.80877 -1.33752 -2.42363 0.71327 -0.03233 3.11403 3.11559 -0.02123 3.08696 0.98316 -1.08993 -0.06063 -2.16442 2.04567 -3.13329 0.01973 0.00066 -3.12950 3.13242 -0.01517 -0.00156 3.13403 0.00047 -3.13559 3.13263 -0.00343 3.13013 -0.00878 0.00096 -3.13795 -3.13223 0.00749 0.00241 -3.14106 0.00236 -3.14027 3.14128 -0.00135 0.00101 3.14112 -3.13872 0.00139 -0.00344 3.13963 3.13918 -0.00093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000008 0.004150 0.000955 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.214928e-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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 13 14 14 14 15 15 16 16 17 17 18 3 4 5 12 13 34 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 10 14 11 13 29 12 15 16 30 31 32 33 17 35 18 36 18 37 38 1.4812 1.4838 1.4819 1.3993 1.4051 1.0171 1.5527 1.1219 1.1061 1.5407 1.1057 1.1213 1.5218 1.1271 1.1079 1.5092 1.1078 1.1059 1.5162 1.109 1.1086 1.3593 1.5157 1.4559 1.3947 1.099 1.4413 1.4212 1.4128 1.0889 1.1037 1.1087 1.1085 1.4082 1.0961 1.4098 1.096 1.4272 1.0958 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 12 12 13 1 1 1 6 6 19 1 1 1 7 7 21 1 1 1 8 8 23 3 3 3 9 9 25 4 4 4 10 10 27 5 5 10 6 6 11 7 7 8 9 9 12 2 2 11 2 2 9 8 8 8 31 31 32 11 11 17 12 12 18 15 15 18 16 16 17 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 5 5 13 34 34 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 10 14 14 11 13 13 8 29 29 12 15 15 11 16 16 9 30 30 31 32 33 32 33 33 17 35 35 18 36 36 18 37 37 17 38 38 112.4589 112.484 111.6337 109.1202 125.4808 125.3927 112.8218 111.69 107.8953 109.2054 108.1371 106.8462 110.2906 108.2007 111.6113 110.2206 109.1032 107.3675 113.7982 111.1307 108.805 108.4591 108.3639 105.957 112.729 109.6309 107.6378 109.2701 110.5562 106.8377 110.694 109.5145 109.5498 110.0137 110.1962 106.7905 121.3363 115.509 123.1538 126.9531 126.6801 106.3652 122.5225 117.8851 119.5919 107.5963 133.6321 118.7685 107.0339 130.4998 122.4655 109.8842 121.0264 129.0885 111.4996 111.2614 111.3337 107.9167 107.9929 106.6225 119.0743 120.5418 120.3837 117.427 121.7093 120.8636 121.0988 119.8057 119.0955 121.1655 119.4499 119.3846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 13 13 34 34 12 12 34 34 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 1 1 23 23 24 24 3 3 25 25 26 26 4 4 27 27 28 28 5 5 14 14 5 5 5 10 10 10 6 6 13 13 6 6 11 11 9 9 15 15 9 9 12 12 2 2 11 11 11 11 35 35 12 12 36 36 15 15 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 12 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 19 20 6 19 20 7 21 22 7 21 22 8 23 24 8 23 24 11 16 11 16 9 30 9 30 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 10 14 10 14 10 14 11 13 11 13 11 13 8 29 8 29 8 29 7 29 7 29 31 32 33 31 32 33 12 15 12 15 2 30 2 30 2 16 2 16 17 35 17 35 18 36 18 36 18 37 18 37 17 38 17 38 16 38 16 -166.5824 69.95 -47.1905 66.3443 -57.1233 -174.2638 168.774 48.1452 -69.7745 -63.7003 175.6708 57.7511 170.8248 48.043 -68.2499 43.3126 -79.4692 164.2379 -0.1173 179.5565 -179.2393 0.4345 0.1255 -179.5694 179.2485 -0.4465 173.629 -64.4123 51.4439 -61.5376 60.4211 176.2773 54.3772 176.3358 -67.808 49.1839 -72.284 170.9033 168.5946 47.1267 -69.686 -73.746 164.7861 47.9734 -10.6403 169.0192 113.594 -66.7465 -131.812 47.8475 72.9854 -106.4825 -49.1767 131.3554 -166.4879 14.0442 -17.4711 162.2803 103.702 -76.5466 -138.8097 40.9417 -1.8476 178.405 178.5195 -1.2279 176.8791 56.3446 -62.4393 -3.4683 -124.0029 117.2132 -179.5485 1.1237 0.0067 -179.3211 179.4773 -0.8595 -0.0796 179.5837 0.0677 -179.6382 179.5127 -0.1933 179.3212 -0.5151 0.0522 -179.7841 -179.4951 0.4101 0.1352 -179.9597 0.1376 -179.9193 179.9741 -0.0827 0.0599 179.9783 -179.8461 0.0722 -0.1989 179.8827 179.8575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.18459999999993 AuxInfo=1/0/N:14,17,18,7,10,15,16,6,4,3,13,5,8,9,11,12,2,1/CRV:2.3,3.3,5.3,6.3,7.3,11.3,13.3,14.3,15.3,16.3/rA:38NNCCCCCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s5;s6;s7s8;s9;s2s11;s2s9;s8;s11;s12;s15;s16s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s13;s14;s14;s14;s2;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.918861 0.000000 1.500428 4.542500 0.000000 1.499535 6.826639 2.464345 0.000000 1.501281 6.711015 2.469777 2.481163 0.000000 2.481725 3.728298 1.542532 3.792451 3.079865 0.000000 2.472634 8.177380 3.812179 1.538845 2.946663 4.914647 0.000000 2.518251 8.180231 3.817383 2.825750 1.510787 4.519724 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0.09974 0.25732 0.13492 1.17425 0.81419 0.72582 0.62820 0.87429 0.89837 0.91019 0.07643 0.15164 0.18086 1.17439 0.81405 0.75409 0.34657 0.89260 0.88269 0.80876 -0.17568 -0.05145 0.13562 1.17427 0.81394 0.74555 0.36697 0.91021 0.88774 0.83120 -0.19187 -0.14173 0.17749 1.17437 0.81407 0.74619 0.51872 0.93060 0.87179 0.81436 0.18563 0.12270 0.22304 1.17428 0.81379 0.74917 0.47131 0.89077 0.92403 0.82365 -0.12284 -0.03817 0.20143 1.17433 0.81394 0.75920 0.31086 0.95345 0.80717 0.83245 -0.05045 0.01363 0.17549 1.17434 0.81413 0.75092 0.52742 0.79399 0.96712 0.84255 0.11879 0.20610 0.26410 1.17417 0.81428 0.72447 0.73079 0.92797 0.89908 0.91805 0.24719 0.17912 0.22261 1.17433 0.81399 0.75042 0.53619 0.93661 0.91413 0.78802 0.17858 0.09432 0.23297 1.17430 0.81412 0.74712 0.51455 0.91885 0.92256 0.80866 0.14196 0.08106 0.23638 1.17436 0.81413 0.75152 0.51147 0.90385 0.92910 0.79479 -0.02853 0.17468 0.23962 1.17438 0.81416 0.75366 0.51343 0.92099 0.91130 0.78942 0.09027 0.01086 0.23794 0.51549 0.28263 0.51388 0.26422 0.51568 0.27240 0.51478 0.29678 0.51152 0.29983 0.51116 0.26678 0.51417 0.26298 0.50893 0.26510 0.50766 0.27153 0.51310 0.29223 0.52204 0.24352 0.52089 0.20200 0.51328 0.25402 0.51261 0.26899 0.51129 0.26377 0.50276 0.19981 0.52035 0.24317 0.52045 0.24777 0.52032 0.25704 0.51943 0.25737 0.7521 -1.3035 -0.2880 1.5322 -96.7521 -96.5376 -111.5834 -10.6036 0.6946 -0.4368 4.8723 5.0868 -9.9590 -10.6036 0.6946 -0.4368 88.3873 -23.1261 6.9263 42.8853 -36.8905 -14.2031 -2.2557 -3.6454 3.1735 -20.6292 -7030.3090 -1170.6142 -465.5077 -110.8750 -0.4932 12.7972 -46.2249 38.8129 7.3191 -1338.9149 -1421.6872 -291.7861 -10.9709 9.5067 28.0299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:14,17,18,7,10,15,16,6,4,3,13,5,8,9,11,12,2,1/CRV:2.3,3.3,5.3,6.3,7.3,11.3,13.3,14.3,15.3,16.3/rA:38NNCCCCCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s5;s6;s7s8;s9;s2s11;s2s9;s8;s11;s12;s15;s16s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s13;s14;s14;s14;s2;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.010447 0.000000 1.481249 4.635347 0.000000 1.483808 6.964919 2.464765 0.000000 1.481862 6.751508 2.463507 2.453338 0.000000 2.527668 3.755696 1.552699 3.843262 3.061690 0.000000 2.482176 8.291819 3.810521 1.540747 2.966177 4.971881 0.000000 2.516260 8.228322 3.829201 2.834003 1.521762 4.507179 2.522367 0.000000 3.863263 2.291920 2.549348 4.991229 4.471867 1.509157 6.271044 5.957884 0.000000 2.842861 8.838341 4.295566 2.514692 2.512928 5.217340 1.516170 1.359261 6.648702 0.000000 4.761689 2.284129 3.366832 5.777494 5.174404 2.653095 7.168169 6.695718 1.455900 7.482809 0.000000 5.999657 1.399345 4.559426 6.943079 6.549359 3.806499 8.355897 8.067826 2.337907 8.790569 1.441326 0.000000 4.840176 1.405141 3.587178 5.871776 5.636524 2.595685 7.098860 7.061336 1.394749 7.628469 2.282379 2.284885 0.000000 3.877849 9.151455 5.032168 4.330376 2.568993 5.438433 3.938001 1.515697 6.861921 2.529497 7.486675 8.895789 8.025882 0.000000 5.016774 3.619758 3.756458 5.951924 5.126420 3.348548 7.344927 6.598704 2.644751 7.494084 1.421151 2.463475 3.688891 7.230776 0.000000 7.186298 2.553806 5.736890 8.055315 7.644004 5.098968 9.515222 9.160758 3.691030 9.924473 2.501885 1.412769 3.671708 9.918437 2.884152 0.000000 6.364071 4.176816 5.093531 7.196692 6.440542 4.736744 8.621486 7.874782 3.858946 8.776227 2.438809 2.799327 4.650622 8.434474 1.408223 2.471221 0.000000 7.320855 3.766634 5.936339 8.146086 7.575361 5.454558 9.613755 9.054705 4.262621 9.897586 2.836060 2.412114 4.643737 9.692671 2.469041 1.409798 1.427193 0.000000 2.163572 4.794943 1.121877 2.837590 2.734254 2.194430 4.282245 4.108777 2.815773 4.670536 3.124483 4.396802 4.012073 5.196647 3.124290 5.376892 4.364642 5.340150 0.000000 2.103447 4.430967 1.106112 2.594037 3.398901 2.168783 3.979579 4.605441 2.736611 4.802979 3.618524 4.553019 3.414263 5.931391 4.235251 5.748539 5.475257 6.119177 1.789228 0.000000 2.109325 6.655560 2.606651 1.105730 3.395493 3.997928 2.185000 3.895840 4.929507 3.466801 5.766135 6.766428 5.600376 5.403861 6.120175 7.892071 7.325295 8.119763 3.075152 2.247219 0.000000 2.164425 7.291775 2.835274 1.121347 2.724083 4.314968 2.182243 3.078329 5.337821 2.874701 5.863682 7.067751 6.342603 4.435351 5.793906 8.038919 6.922653 7.954564 2.753745 3.056365 1.794515 0.000000 2.161156 6.771782 2.660794 2.899663 1.127135 3.331619 3.641490 2.161567 4.529889 3.188984 4.915313 6.339900 5.828404 2.875313 4.573580 7.281231 5.779628 7.020173 2.445258 3.662322 3.830712 2.732077 0.000000 2.117013 6.469528 2.774079 3.388169 1.107886 2.762080 3.836083 2.146038 4.194928 3.275012 4.968084 6.320707 5.326266 2.722965 5.007477 7.450643 6.348108 7.440470 3.175252 3.772980 4.205984 3.783146 1.784499 0.000000 2.822989 4.362620 2.189501 4.245458 2.778015 1.107821 5.246972 4.218540 2.146702 5.174027 2.901535 4.187364 3.350123 4.876613 3.236386 5.353024 4.614542 5.503807 2.526247 3.087409 4.648466 4.600151 2.912683 2.209228 0.000000 2.691474 4.094686 2.162043 4.008196 3.337349 1.105889 4.900610 4.589955 2.161614 5.177559 3.529363 4.472841 2.744519 5.540820 4.388960 5.842505 5.753594 6.361057 3.091081 2.522115 4.090099 4.719721 3.916521 2.908736 1.777639 0.000000 2.833450 8.298870 4.110188 2.178362 3.518558 5.087504 1.108976 3.140629 6.379605 2.163215 7.445382 8.544890 7.030579 4.498222 7.812854 9.788011 9.137789 10.034467 4.808550 4.128543 2.439860 3.089165 4.385372 4.170556 5.470719 4.779885 0.000000 3.433089 9.087144 4.631122 2.178505 3.901898 5.922967 1.108555 3.332526 7.140509 2.165221 7.954166 9.114428 7.953538 4.625217 8.064613 10.215679 9.272881 10.267795 4.958876 4.677536 2.584019 2.433997 4.396084 4.852406 6.232509 5.914614 1.780163 0.000000 3.936500 9.921896 5.394069 3.509590 3.512882 6.280573 2.250606 2.128562 7.728865 1.099007 8.566773 9.882702 8.694493 2.748902 8.543619 11.012932 9.809812 10.959936 5.751286 5.877430 4.387145 3.785939 4.123426 4.174868 6.189471 6.186171 2.713879 2.514209 0.000000 5.020066 2.176525 3.966391 6.013992 5.928656 3.005096 7.098253 7.246383 2.246345 7.697575 3.351773 3.311389 1.088860 8.258662 4.740027 4.654422 5.738287 5.703435 4.620198 3.657140 5.655543 6.645690 6.306750 5.588745 3.841774 2.736948 6.860309 7.968979 8.724271 0.000000 4.687134 10.189247 5.953905 4.888906 3.520081 6.453481 4.180505 2.177561 7.900349 2.666686 8.555290 9.961956 9.033957 1.103725 8.297100 10.991976 9.488100 10.758512 6.136069 6.777091 5.950327 4.975887 3.846858 3.764117 5.947844 6.489167 4.710274 4.686692 2.421190 9.213912 0.000000 4.253871 9.189414 5.197571 4.721381 2.828739 5.605770 4.583864 2.178375 6.917535 3.280117 7.332140 8.767549 8.180542 1.108707 6.872379 9.669032 7.966467 9.292780 5.131236 6.172176 5.815970 4.589324 2.687009 3.009556 4.929236 5.905765 5.296433 5.190504 3.560443 8.550246 1.788952 0.000000 4.176241 8.997938 5.233590 4.910956 2.875273 5.326858 4.571738 2.179107 6.745455 3.244029 7.440505 8.812636 7.846262 1.108478 7.277450 9.871699 8.506720 9.715109 5.520131 6.168914 5.921182 5.179260 3.326930 2.582865 4.664979 5.305776 4.931415 5.393228 3.487259 8.025120 1.789632 1.777944 0.000000 6.903540 1.017143 5.552469 7.811538 7.706696 4.685595 9.116241 9.164537 3.267546 9.726878 3.268842 2.155235 2.159758 10.108870 4.548866 2.917641 4.935208 4.281088 5.755249 5.241236 7.417068 8.175372 7.767492 7.412301 5.321467 4.897279 9.053421 9.894829 10.804029 2.557601 11.137254 10.178928 9.929469 0.000000 4.424222 4.475949 3.378624 5.357656 4.302086 3.168792 6.674055 5.714794 2.984781 6.675254 2.191848 3.465735 4.255542 6.261980 1.096080 3.980170 2.178503 3.462274 2.627610 4.081733 5.701804 5.120361 3.624284 4.237275 2.827663 4.252888 7.235867 7.389051 7.690091 5.220753 7.317248 5.836382 6.364350 5.455216 0.000000 8.130941 2.900654 6.667621 8.972001 8.663002 6.001560 10.433994 10.181776 4.531730 10.908684 3.499675 2.196585 4.223288 10.967633 3.980181 1.096041 3.467286 2.184994 6.369948 6.572273 8.725735 8.990372 8.342677 8.454472 6.321092 6.648223 10.651381 11.123299 12.002387 5.076780 12.040770 10.744988 10.897617 2.877576 5.076177 0.000000 6.844518 5.271631 5.697836 7.603330 6.747948 5.478865 8.988413 8.092905 4.792875 9.036134 3.434676 3.894897 5.692739 8.528132 2.172083 3.452015 1.095806 2.181432 4.839168 6.171502 7.831559 7.192403 5.943386 6.710392 5.219837 6.536784 9.607935 9.583713 10.022809 6.775305 9.549451 7.931389 8.660399 6.026349 2.507294 4.357582 0.000000 8.351107 4.698400 6.979719 9.125698 8.564749 6.542532 10.603235 10.021735 5.356868 10.875363 3.931711 3.410693 5.681371 10.612725 3.452089 2.169703 2.184628 1.095858 6.322445 7.150628 9.098338 8.864411 7.943726 8.448348 6.556087 7.455714 11.061824 11.217857 11.926241 6.721894 11.670065 10.146932 10.654738 5.074624 4.354378 2.510891 2.497753 0.000000 0.9473281 0.1679309 0.1558465 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= 214 214 215 215 215 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9611 LenP2D= 30958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.59D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 214 214 214 214 215 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -729.848738936443 -729.942017866186 -0.093278929743 -730.120838107279 -0.178820241093 -729.731471115842 0.389366991437 -730.132913213261 -0.401442097419 -730.177649719920 -0.044736506659 -730.177939819584 -0.000290099664 -730.177960083705 -0.000020264121 -730.177968016204 -0.000007932498 -730.177964227559 0.000003788644 -730.177964360212 -0.000000132652 -730.177964433634 -0.000000073423 -730.177964545668 -0.000000112034 -730.177964554949 -0.000000009280 -730.177964555314 -0.000000000365 -730.177964555347 -0.000000000033 -730.177964555338 0.000000000009 -730.177964555 17 7.268273046020e+02 -4.149162171545e+03 1.465752274429e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.95900254e-01 -5.12828282e-01 -1.13289226e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004600524 0.006684890 -0.019172977 -0.017488652 0.014369071 -0.000120958 -0.011822140 -0.009391944 0.010121550 -0.001419583 -0.006227163 0.009213948 0.002993505 -0.016076198 0.008579288 -0.005416404 -0.000597002 0.005934239 0.001595965 -0.011373627 -0.004774247 0.006367275 0.012655816 0.005143020 0.004906186 0.001346345 0.004588013 -0.004312268 -0.012355396 -0.007464430 0.005303365 -0.013044794 0.001513334 0.001974239 -0.004938690 0.000373315 0.011743037 0.005340874 -0.003980838 -0.005829286 0.005134795 0.003078889 -0.012441483 -0.002560916 0.003636752 -0.002953083 -0.017803314 0.005315016 0.009566516 0.010120663 -0.004520275 0.002721428 0.017462138 -0.005096803 -0.001090117 0.004494314 -0.002274967 -0.001898808 0.002427149 0.003438432 0.000235171 0.002925601 0.001492948 0.000444906 0.004319862 -0.002720617 0.003052223 0.002064384 -0.003346381 -0.002099621 0.003522673 -0.003984081 0.000030365 0.000349597 -0.002179143 -0.000238084 0.001128968 -0.005272027 0.001461885 -0.000476761 -0.002404325 -0.000658185 0.000027864 -0.001154774 -0.007538055 0.005656893 0.003045854 -0.002749606 -0.008817262 0.003378263 -0.004322729 -0.000684033 -0.001316194 0.004498199 0.005340371 -0.001225145 0.002435064 0.001236362 0.005884160 0.011943168 -0.011051893 0.000034980 -0.004765058 0.004198970 0.000066227 0.007722581 -0.002819768 -0.001114141 -0.000548300 0.005515280 -0.001256606 0.003995860 0.001895880 -0.001459298 0.019172977 0.006588287 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -730.185127369788 -730.185155265525 -0.000027895737 -730.185155148345 0.000000117180 -730.185155423016 -0.000000274671 -730.185155429451 -0.000000006435 -730.185155434288 -0.000000004837 -730.185155434569 -0.000000000281 -730.185155434545 0.000000000024 -730.185155435 8 7.263327471262e+02 -4.132158811634e+03 1.457503203021e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.15939 0.83087 0.82984 0.75843 0.91423 1.05300 1.04425 0.08496 0.19130 0.21160 1.15912 0.83117 0.82537 0.72269 0.99143 1.00435 1.12713 0.14762 0.18824 0.41007 1.17437 0.81413 0.73381 0.63062 0.78647 0.94262 0.88813 0.03189 0.24763 0.10637 1.17435 0.81422 0.73205 0.62385 0.86533 0.93109 0.82800 0.06680 0.22378 0.11570 1.17431 0.81412 0.72959 0.67242 0.89747 0.82508 0.92275 0.10359 0.10999 0.19071 1.17423 0.81413 0.71932 0.69125 0.86588 0.93495 0.88247 0.10667 0.24343 0.14089 1.17427 0.81420 0.72596 0.63342 0.87039 0.90005 0.90413 0.07060 0.16422 0.16872 1.17443 0.81407 0.75408 0.36753 0.88462 0.86187 0.81281 -0.16424 -0.01348 0.11511 1.17430 0.81398 0.74360 0.38881 0.90022 0.87718 0.83496 -0.18681 -0.11513 0.15351 1.17442 0.81411 0.74590 0.53279 0.92100 0.85170 0.81897 0.17865 0.13755 0.20806 1.17431 0.81382 0.74779 0.49411 0.88720 0.91041 0.82720 -0.12489 -0.02458 0.18834 1.17433 0.81395 0.75948 0.31092 0.95290 0.80886 0.83082 -0.06361 0.02521 0.16299 1.17435 0.81415 0.75101 0.53186 0.79607 0.95147 0.84880 0.11813 0.20666 0.26147 1.17421 0.81431 0.72315 0.73782 0.92273 0.89459 0.90793 0.24411 0.18719 0.21522 1.17437 0.81402 0.74946 0.55718 0.92925 0.89627 0.78928 0.17185 0.10282 0.22628 1.17433 0.81416 0.74553 0.53164 0.91384 0.90474 0.81218 0.13567 0.09557 0.22739 1.17440 0.81416 0.75128 0.52402 0.89741 0.91256 0.79826 -0.02582 0.17411 0.24125 1.17441 0.81418 0.75343 0.52658 0.91817 0.89096 0.79232 0.08694 0.03139 0.23041 0.51181 0.30107 0.51624 0.26006 0.51741 0.26928 0.51109 0.30549 0.50665 0.31537 0.51475 0.26077 0.51431 0.26575 0.51129 0.26694 0.50950 0.27012 0.51154 0.29308 0.51643 0.26378 0.51506 0.21512 0.51065 0.26028 0.50794 0.27440 0.50790 0.27042 0.49441 0.20300 0.51636 0.25394 0.51512 0.25979 0.51647 0.26512 0.51629 0.26390 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 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.077884 -0.407186 -0.356033 -0.375174 -0.440035 -0.573231 -0.425953 0.393199 0.415371 -0.383149 0.106304 0.224153 -0.453973 -0.821267 -0.410762 -0.355044 -0.261623 -0.218800 0.187116 0.223703 0.213309 0.183412 0.177973 0.224478 0.219946 0.221777 0.220377 0.195380 0.219785 0.269817 0.229075 0.217664 0.221683 0.302585 0.229697 0.225092 0.218408 0.219811 0.00000 3.46768160e-01 -5.26268377e-01 4.21154999e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8814 -1.3376 0.1070 1.6055 -96.7023 -97.6732 -110.5604 -10.9939 2.0992 -2.0580 4.9430 3.9721 -8.9151 -10.9939 2.0992 -2.0580 94.9939 -21.7036 7.5773 41.6357 -37.9404 -6.8272 -1.8732 -4.6456 5.5023 -28.6701 -7178.5729 -1089.8858 -581.0399 -113.2519 31.9442 27.5555 -36.4283 52.6902 26.9202 -1365.5636 -1451.9407 -280.3323 -24.7579 20.8938 30.4520 0 -730.1851554 9.466E-9 1.477E-5 3.6749814,2.9531597,-6.6281411,-8.1737078,1.5606826,-1.5300377 C01 [X(C16H20N2)] 0.3467682 -0.5262684 0.0421155 @ -0.000000222 0.000026914 0.000028663 -0.000002127 -0.000017950 0.000043564 0.000013067 -0.000010503 -0.000004775 -0.000003984 0.000007080 -0.000025603 -0.000001074 -0.000011233 0.000010777 -0.000022324 0.000010501 -0.000001421 -0.000032092 -0.000017971 -0.000023855 0.000017762 -0.000014175 -0.000002134 -0.000006196 0.000010995 -0.000022881 -0.000026206 -0.000021694 -0.000007282 0.000004496 0.000009895 0.000017188 0.000016006 0.000009840 -0.000054731 0.000011484 -0.000019562 -0.000022301 -0.000023047 0.000026533 0.000012034 -0.000011488 -0.000005495 0.000018891 -0.000012694 -0.000032468 0.000001284 0.000020508 -0.000015194 0.000001365 -0.000015157 0.000025139 -0.000005523 0.000004911 0.000001254 0.000000557 0.000002104 -0.000000736 -0.000000135 -0.000000864 0.000008772 -0.000006898 -0.000000037 -0.000000833 0.000007831 -0.000000841 0.000009241 0.000005862 0.000010842 -0.000006061 0.000007485 0.000000771 -0.000002133 -0.000003141 0.000005807 -0.000011284 -0.000002112 0.000030421 0.000009809 0.000000929 -0.000009782 0.000010385 0.000020628 0.000011582 0.000035064 0.000009658 0.000004091 0.000004358 -0.000003291 0.000014533 -0.000007223 0.000006099 0.000007579 -0.000010754 0.000012074 0.000003488 -0.000004843 -0.000000985 -0.000012721 0.000004169 -0.000015995 0.000012629 0.000001207 -0.000004063 -0.000004955 0.000009058 -0.000006688 -0.000005298 -0.000002090 0.000004014 -0.000000975 -0.000008007 0.000004910 220.18459999999993 AuxInfo=1/0/N:14,17,18,7,10,15,16,6,4,3,13,5,8,9,11,12,2,1/CRV:2.3,3.3,5.3,6.3,7.3,11.3,13.3,14.3,15.3,16.3/rA:38NNCCCCCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s5;s6;s7s8;s9;s2s11;s2s9;s8;s11;s12;s15;s16s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s13;s14;s14;s14;s2;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000295667 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H20N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.18459999999993 0 1 AuxInfo=1/0/N:14,17,18,7,10,15,16,6,4,3,13,5,8,9,11,12,2,1/CRV:2.3,3.3,5.3,6.3,7.3,11.3,13.3,14.3,15.3,16.3/rA:38NNCCCCCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s5;s6;s7s8;s9;s2s11;s2s9;s8;s11;s12;s15;s16s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s13;s14;s14;s14;s2;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23451.inp" -scrdir="/scratch/" chk=000295667-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 000295667 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000113 0.000028 0.077094 0.028017 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.247077e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1218.1377142945 220 512 220 65 65 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 38 38 38 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 0 220.18459999999993 AuxInfo=1/0/N:14,17,18,7,10,15,16,6,4,3,13,5,8,9,11,12,2,1/CRV:2.3,3.3,5.3,6.3,7.3,11.3,13.3,14.3,15.3,16.3/rA:38NNCCCCCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s5;s6;s7s8;s9;s2s11;s2s9;s8;s11;s12;s15;s16s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s13;s14;s14;s14;s2;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.010448 0.000000 1.481250 4.635347 0.000000 1.483808 6.964919 2.464765 0.000000 1.481861 6.751508 2.463506 2.453339 0.000000 2.527668 3.755696 1.552699 3.843262 3.061689 0.000000 2.482176 8.291819 3.810522 1.540748 2.966177 4.971881 0.000000 2.516259 8.228322 3.829201 2.834003 1.521762 4.507178 2.522367 0.000000 3.863263 2.291920 2.549347 4.991229 4.471867 1.509156 6.271044 5.957883 0.000000 2.842861 8.838341 4.295567 2.514693 2.512929 5.217340 1.516170 1.359261 6.648702 0.000000 4.761689 2.284129 3.366831 5.777493 5.174404 2.653095 7.168169 6.695718 1.455900 7.482809 0.000000 5.999657 1.399345 4.559425 6.943079 6.549358 3.806499 8.355897 8.067826 2.337907 8.790569 1.441326 0.000000 4.840176 1.405141 3.587177 5.871776 5.636523 2.595685 7.098860 7.061336 1.394748 7.628469 2.282378 2.284885 0.000000 3.877849 9.151455 5.032167 4.330377 2.568993 5.438433 3.938000 1.515697 6.861921 2.529497 7.486674 8.895789 8.025882 0.000000 5.016774 3.619757 3.756457 5.951924 5.126420 3.348548 7.344927 6.598704 2.644752 7.494085 1.421151 2.463474 3.688890 7.230776 0.000000 7.186298 2.553805 5.736889 8.055315 7.644003 5.098968 9.515221 9.160758 3.691030 9.924473 2.501885 1.412768 3.671707 9.918436 2.884152 0.000000 6.364071 4.176815 5.093531 7.196692 6.440541 4.736744 8.621486 7.874782 3.858946 8.776227 2.438810 2.799326 4.650621 8.434473 1.408222 2.471222 0.000000 7.320855 3.766634 5.936339 8.146086 7.575360 5.454558 9.613754 9.054705 4.262621 9.897587 2.836061 2.412114 4.643737 9.692671 2.469041 1.409799 1.427193 0.000000 2.163573 4.794943 1.121877 2.837590 2.734254 2.194430 4.282245 4.108777 2.815772 4.670537 3.124482 4.396802 4.012072 5.196647 3.124290 5.376891 4.364642 5.340150 0.000000 2.103447 4.430968 1.106113 2.594037 3.398900 2.168784 3.979579 4.605441 2.736611 4.802979 3.618523 4.553019 3.414263 5.931391 4.235251 5.748539 5.475257 6.119177 1.789228 0.000000 2.109325 6.655560 2.606652 1.105729 3.395493 3.997928 2.185000 3.895840 4.929507 3.466801 5.766135 6.766428 5.600376 5.403860 6.120176 7.892071 7.325295 8.119763 3.075153 2.247219 0.000000 2.164425 7.291775 2.835275 1.121348 2.724084 4.314968 2.182243 3.078329 5.337821 2.874702 5.863682 7.067751 6.342603 4.435351 5.793906 8.038919 6.922653 7.954564 2.753746 3.056365 1.794515 0.000000 2.161155 6.771781 2.660794 2.899663 1.127136 3.331618 3.641490 2.161567 4.529889 3.188985 4.915312 6.339899 5.828403 2.875313 4.573580 7.281230 5.779627 7.020173 2.445258 3.662321 3.830712 2.732077 0.000000 2.117014 6.469529 2.774079 3.388170 1.107885 2.762080 3.836083 2.146038 4.194928 3.275012 4.968084 6.320707 5.326266 2.722965 5.007477 7.450643 6.348109 7.440471 3.175252 3.772980 4.205985 3.783146 1.784500 0.000000 2.822990 4.362620 2.189501 4.245458 2.778015 1.107820 5.246971 4.218540 2.146702 5.174027 2.901535 4.187364 3.350123 4.876612 3.236387 5.353024 4.614542 5.503808 2.526246 3.087409 4.648467 4.600151 2.912683 2.209228 0.000000 2.691474 4.094687 2.162043 4.008196 3.337348 1.105889 4.900610 4.589954 2.161614 5.177559 3.529363 4.472841 2.744520 5.540819 4.388960 5.842505 5.753594 6.361058 3.091081 2.522115 4.090099 4.719721 3.916520 2.908736 1.777638 0.000000 2.833449 8.298871 4.110188 2.178362 3.518558 5.087503 1.108976 3.140629 6.379604 2.163215 7.445382 8.544889 7.030579 4.498222 7.812854 9.788010 9.137789 10.034466 4.808550 4.128543 2.439860 3.089165 4.385372 4.170556 5.470718 4.779885 0.000000 3.433089 9.087145 4.631122 2.178505 3.901899 5.922967 1.108555 3.332527 7.140509 2.165221 7.954166 9.114428 7.953539 4.625217 8.064614 10.215679 9.272881 10.267796 4.958877 4.677536 2.584019 2.433998 4.396085 4.852406 6.232509 5.914614 1.780163 0.000000 3.936500 9.921896 5.394068 3.509590 3.512882 6.280573 2.250605 2.128562 7.728864 1.099006 8.566772 9.882701 8.694493 2.748902 8.543619 11.012931 9.809811 10.959935 5.751286 5.877429 4.387144 3.785939 4.123426 4.174868 6.189471 6.186171 2.713879 2.514208 0.000000 5.020066 2.176526 3.966391 6.013992 5.928655 3.005096 7.098253 7.246383 2.246345 7.697575 3.351772 3.311389 1.088861 8.258662 4.740027 4.654422 5.738287 5.703436 4.620198 3.657141 5.655543 6.645690 6.306749 5.588745 3.841773 2.736949 6.860308 7.968979 8.724270 0.000000 4.687134 10.189247 5.953905 4.888907 3.520081 6.453481 4.180505 2.177561 7.900349 2.666686 8.555290 9.961956 9.033957 1.103726 8.297101 10.991976 9.488100 10.758512 6.136069 6.777091 5.950327 4.975887 3.846859 3.764117 5.947845 6.489167 4.710274 4.686693 2.421190 9.213912 0.000000 4.253871 9.189414 5.197571 4.721382 2.828740 5.605770 4.583864 2.178375 6.917535 3.280118 7.332140 8.767549 8.180542 1.108707 6.872380 9.669032 7.966467 9.292780 5.131237 6.172176 5.815971 4.589325 2.687010 3.009556 4.929236 5.905765 5.296433 5.190504 3.560444 8.550246 1.788952 0.000000 4.176241 8.997939 5.233590 4.910957 2.875273 5.326858 4.571738 2.179107 6.745455 3.244029 7.440504 8.812636 7.846262 1.108478 7.277450 9.871699 8.506720 9.715110 5.520131 6.168914 5.921182 5.179260 3.326931 2.582865 4.664979 5.305775 4.931415 5.393228 3.487260 8.025120 1.789632 1.777944 0.000000 6.903540 1.017143 5.552469 7.811538 7.706696 4.685596 9.116241 9.164537 3.267546 9.726878 3.268842 2.155235 2.159758 10.108870 4.548866 2.917640 4.935209 4.281088 5.755248 5.241236 7.417069 8.175373 7.767492 7.412301 5.321467 4.897280 9.053421 9.894829 10.804028 2.557602 11.137255 10.178928 9.929469 0.000000 4.424222 4.475950 3.378624 5.357656 4.302086 3.168793 6.674054 5.714794 2.984782 6.675254 2.191848 3.465735 4.255542 6.261980 1.096080 3.980170 2.178503 3.462274 2.627609 4.081733 5.701805 5.120361 3.624283 4.237275 2.827664 4.252889 7.235867 7.389052 7.690090 5.220754 7.317248 5.836382 6.364350 5.455217 0.000000 8.130941 2.900653 6.667620 8.972001 8.663001 6.001560 10.433993 10.181776 4.531731 10.908684 3.499675 2.196585 4.223287 10.967632 3.980181 1.096041 3.467287 2.184994 6.369947 6.572273 8.725735 8.990372 8.342676 8.454472 6.321091 6.648223 10.651381 11.123300 12.002387 5.076780 12.040770 10.744988 10.897617 2.877576 5.076177 0.000000 6.844518 5.271631 5.697836 7.603329 6.747947 5.478865 8.988412 8.092905 4.792875 9.036134 3.434676 3.894896 5.692738 8.528132 2.172083 3.452015 1.095806 2.181432 4.839167 6.171502 7.831560 7.192403 5.943385 6.710393 5.219837 6.536784 9.607935 9.583713 10.022808 6.775306 9.549450 7.931389 8.660398 6.026349 2.507294 4.357582 0.000000 8.351108 4.698400 6.979719 9.125698 8.564749 6.542532 10.603235 10.021735 5.356869 10.875364 3.931711 3.410693 5.681371 10.612725 3.452089 2.169704 2.184628 1.095858 6.322445 7.150628 9.098338 8.864411 7.943726 8.448349 6.556088 7.455714 11.061824 11.217857 11.926241 6.721895 11.670065 10.146933 10.654738 5.074624 4.354379 2.510892 2.497753 0.000000 C16H20N2 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 0 220.18459999999993 AuxInfo=1/0/N:14,17,18,7,10,15,16,6,4,3,13,5,8,9,11,12,2,1/CRV:2.3,3.3,5.3,6.3,7.3,11.3,13.3,14.3,15.3,16.3/rA:38NNCCCCCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s5;s6;s7s8;s9;s2s11;s2s9;s8;s11;s12;s15;s16s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s13;s14;s14;s14;s2;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9473281 0.1679309 0.1558465 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= 11026 NPrTT= 55716 LenC2= 9611 LenP2D= 30958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.59D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 215 215 215 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -729.873599359197 -729.961692426934 -0.088093067738 -730.131769357500 -0.170076930565 -729.760958144052 0.370811213448 -730.141846380605 -0.380888236554 -730.184571795040 -0.042725414434 -730.184806039306 -0.000234244266 -730.184824251235 -0.000018211929 -730.184832278158 -0.000008026923 -730.185159840587 -0.000327562429 -730.185160126990 -0.000000286403 -730.185160129433 -0.000000002444 -730.185160338637 -0.000000209204 -730.185160352355 -0.000000013719 -730.185160353109 -0.000000000754 -730.185160353202 -0.000000000093 -730.185160353182 0.000000000020 -730.185160353 17 7.263326748718e+02 -4.132158686122e+03 1.457503136602e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 402653184 MDV= 106986146 LenX= 106986146 LenY= 106937305 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908189. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 3.98D+02 1.06D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 1.01D+02 2.14D+00. 114 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 5.51D-01 6.49D-02. 114 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 1.65D-04 1.01D-03. 60 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 1.80D-08 1.29D-05. 5 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 1.32D-12 9.34D-08. 2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 7.08D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 523 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.300 -10.339 189.874 -7.800 9.114 126.740 369.672 -21.149 394.100 -13.911 36.376 218.440 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2583.100S 2018-04-18T07:14:55.000+02:00 -14.03817 -13.97942 -9.93247 -9.92592 -9.91378 -9.91016 -9.91008 -9.90130 -9.89862 -9.89666 -9.89600 -9.89564 -9.89515 -9.89179 -9.89166 -9.88799 -9.88490 -9.88430 -0.89135 -0.83478 -0.75648 -0.73056 -0.71677 -0.68621 -0.66481 -0.66060 -0.63908 -0.61691 -0.58456 -0.55947 -0.54788 -0.53012 -0.52230 -0.49515 -0.47943 -0.44715 -0.43305 -0.43006 -0.41729 -0.40430 -0.39775 -0.39552 -0.37939 -0.37672 -0.37490 -0.36856 -0.36322 -0.35282 -0.34471 -0.33663 -0.33393 -0.32653 -0.31828 -0.31364 -0.30468 -0.29251 -0.28954 -0.28531 -0.28019 -0.27053 -0.23597 -0.19536 -0.19472 -0.17464 -0.15423 -0.03933 -0.00573 -0.00127 0.02940 0.05303 0.08216 0.09250 0.09824 0.10409 0.11073 0.11458 0.11634 0.12793 0.13039 0.13402 0.13780 0.14463 0.14790 0.15419 0.15746 0.15825 0.16748 0.17262 0.17942 0.18654 0.18814 0.19080 0.19243 0.19935 0.20462 0.20636 0.21170 0.22274 0.22466 0.22744 0.24240 0.24522 0.25911 0.26395 0.27034 0.27497 0.27938 0.28509 0.28761 0.29424 0.31035 0.31579 0.32383 0.32978 0.33277 0.34524 0.35039 0.35465 0.35703 0.36185 0.37211 0.37414 0.37881 0.38538 0.38728 0.39520 0.40079 0.40717 0.40994 0.41894 0.42242 0.42937 0.43129 0.43491 0.44501 0.45200 0.46299 0.47829 0.49594 0.50561 0.50852 0.51644 0.53005 0.54473 0.55394 0.56253 0.57986 0.58862 0.59093 0.59907 0.60867 0.62557 0.63062 0.64958 0.67444 0.69775 0.71090 0.72664 0.76021 0.78971 0.80921 0.82638 0.83350 0.86680 0.87056 0.88597 0.90723 0.91787 0.92299 0.93996 0.94932 0.96611 0.98384 0.98998 1.00102 1.01030 1.01425 1.04497 1.06195 1.07088 1.08893 1.09576 1.10500 1.11413 1.12604 1.14569 1.15369 1.17849 1.20079 1.22624 1.23962 1.26230 1.27025 1.28752 1.29428 1.31748 1.35525 1.42656 1.45085 1.46215 1.49526 1.59428 22.32738 22.42476 22.51667 22.56786 22.58020 22.58606 22.60641 22.61783 22.65184 22.66194 22.66960 22.68981 22.70134 22.74632 22.75319 22.80111 31.50110 31.56599 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 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.077787 -0.407228 -0.355935 -0.375212 -0.440219 -0.573331 -0.425951 0.393157 0.415411 -0.383036 0.106461 0.224200 -0.454037 -0.821243 -0.410809 -0.355085 -0.261639 -0.218821 0.187096 0.223687 0.213299 0.183427 0.177974 0.224504 0.219951 0.221801 0.220377 0.195380 0.219777 0.269823 0.229068 0.217657 0.221676 0.302588 0.229689 0.225099 0.218414 0.219821 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 N N C C C C C C C C C C C C C C C C -0.077787 -0.104640 0.054848 0.021513 -0.037742 -0.131579 -0.010195 0.393157 0.415411 -0.163259 0.106461 0.224200 -0.184214 -0.152842 -0.181121 -0.129987 -0.043225 0.001000 0.00000 -3.62361337e-01 -5.17023785e-01 -1.48842948e-02 2.33299792e+02 -1.03387673e+01 1.89873929e+02 -7.80027310e+00 9.11381521e+00 1.26739994e+02 -4.1906 -0.0002 -0.0001 0.0007 1.6817 12.3092 21.2333 32.7098 50.3668 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.2867 32.0390 50.3664 79.1491 106.2673 142.5547 160.3006 173.5224 207.7528 218.4483 226.7560 261.0826 293.2841 325.1552 369.7337 413.3989 419.0120 423.3647 455.2992 464.1774 493.3363 501.0955 539.2186 575.6592 583.7172 619.3586 641.6900 730.6237 747.3326 747.5061 760.4396 776.0322 787.8639 804.5007 826.8163 848.4446 863.0101 868.7281 915.2860 929.2906 933.1142 968.5084 970.9839 1005.6493 1010.1069 1021.3694 1034.0931 1047.9846 1058.1715 1072.2567 1081.9998 1093.7583 1126.6218 1131.8677 1145.1490 1166.4043 1178.2321 1196.8815 1201.3227 1232.9715 1238.2896 1249.1845 1264.5520 1293.3751 1295.2960 1305.7075 1319.8733 1336.3382 1347.3931 1352.1033 1373.7253 1389.8580 1392.2870 1394.7221 1420.9990 1449.3054 1458.6205 1458.7214 1461.7259 1462.1467 1472.6213 1474.0932 1481.9027 1484.4039 1564.2159 1586.8080 1631.1866 1705.3887 2776.0777 2834.2996 2849.3072 2956.8226 2968.8333 2979.3790 2991.7688 3017.3161 3020.9345 3026.3940 3030.8938 3049.6251 3079.7361 3102.3423 3120.2828 3127.5607 3141.8647 3160.5467 3218.9757 3614.2213 3.8744 3.9679 4.0609 3.1758 2.9493 2.4317 1.2150 3.6010 2.0147 3.9214 2.8520 2.0901 2.9524 3.1745 2.5825 3.1178 2.4595 2.8503 3.6128 3.6230 3.3523 1.3871 5.9800 3.0973 4.6122 2.8631 2.9374 3.4928 1.5302 2.6353 2.7016 2.1038 1.4205 1.5148 1.6388 1.4895 3.2407 4.3216 2.1218 1.3829 2.2932 1.2985 1.5866 1.8291 2.0943 2.0194 3.0714 1.7019 1.9333 2.8126 2.0768 1.5486 1.7257 1.5125 2.2828 1.1144 1.8770 1.3409 1.5161 1.4398 2.2053 1.4073 1.4278 1.7214 1.3205 1.3877 1.4956 1.5125 1.7416 1.5408 1.8112 3.1031 1.7683 1.2590 2.3434 1.0920 1.7043 1.4949 1.2017 1.0598 1.0650 1.0953 2.9085 1.1154 6.2811 6.2160 6.8948 6.7394 1.0713 1.0705 1.0705 1.0377 1.0600 1.0646 1.0799 1.0979 1.0883 1.0967 1.0895 1.1003 1.0977 1.0917 1.0848 1.0889 1.0952 1.1001 1.0983 1.0808 0.0008 0.0024 0.0061 0.0117 0.0196 0.0291 0.0184 0.0639 0.0512 0.1103 0.0864 0.0839 0.1496 0.1977 0.2080 0.3139 0.2544 0.3010 0.4413 0.4599 0.4807 0.2052 1.0244 0.6047 0.9259 0.6471 0.7126 1.0985 0.5035 0.8676 0.9205 0.7465 0.5195 0.5776 0.6601 0.6318 1.4221 1.9216 1.0473 0.7036 1.1764 0.7176 0.8813 1.0899 1.2590 1.2412 1.9351 1.1013 1.2754 1.9053 1.4325 1.0915 1.2905 1.1416 1.7638 0.8933 1.5353 1.1318 1.2891 1.2896 1.9923 1.2939 1.3452 1.6966 1.3053 1.3939 1.5351 1.5914 1.8629 1.6596 2.0138 3.5317 2.0196 1.4429 2.7879 1.3514 2.1363 1.8742 1.5128 1.3350 1.3607 1.4022 3.7632 1.4481 9.0548 9.2217 10.8088 11.5483 4.8641 5.0668 5.1206 5.3455 5.5046 5.5678 5.6950 5.8890 5.8519 5.9181 5.8966 6.0292 6.1344 6.1903 6.2229 6.2757 6.3695 6.4745 6.7050 8.3184 0.3446 0.6034 0.7411 0.1673 0.6520 0.3540 1.0020 1.4170 1.6280 8.0868 0.4098 6.4903 1.3844 1.0446 3.8087 1.1664 4.7585 11.6530 3.4661 1.2612 10.7179 86.7643 0.8106 7.9734 7.3991 2.3801 0.9021 2.0941 86.9280 25.4930 4.1380 15.6388 4.6464 10.7057 21.2431 0.1844 2.6684 4.7471 1.0362 2.0282 8.6764 0.2760 8.5452 0.5731 11.3888 5.4093 12.7391 10.2958 16.6067 2.0966 29.3765 41.1357 26.2470 6.7865 7.0787 0.8987 11.2547 12.1211 11.6405 13.2479 13.4136 6.5898 2.9614 1.4449 3.0640 3.9046 5.8825 7.2385 11.2549 32.4307 2.0634 23.1851 13.5543 11.0496 2.9769 7.4034 2.2115 21.1509 6.3924 11.3885 13.7235 2.3468 3.6709 14.3379 1.9212 0.2074 2.2450 3.4982 79.5116 50.7384 162.9360 45.0280 48.3123 21.1364 45.4398 34.1971 13.4389 29.7448 50.2432 36.5167 28.0478 46.5995 3.5559 4.2298 42.8780 30.0812 1.3809 59.5725 7 7 6 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