Gaussian 09 GINC-KIMIK2072 CBGUSER 000271806 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.1772999999999 0 1 AuxInfo=1/0/N:7,8,17,18,15,16,6,4,10,13,11,12,9,5,14,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:35O1NCCC3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s3;s5;s5;s1s6s10;s9;s2s9;s2s12;s12;s14;s15;s16s17;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s10;s13;s2;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20703.inp" -scrdir="/scratch/" chk=000271806.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 000271806 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 14 15 15 16 16 17 17 18 11 13 14 31 4 5 7 8 6 19 20 9 10 11 21 22 23 24 25 26 27 28 12 13 11 29 14 15 30 16 17 32 18 33 18 34 35 1.2143 1.4065 1.4065 1.0007 1.5525 1.5328 1.5391 1.538 1.5262 1.1089 1.1063 1.4622 1.3452 1.5167 1.1092 1.1097 1.0952 1.0953 1.0962 1.0958 1.0967 1.0947 1.447 1.3904 1.4762 1.0934 1.4347 1.4082 1.0775 1.4099 1.3836 1.0892 1.3832 1.0844 1.4206 1.0887 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 4 4 4 5 5 7 3 3 3 6 6 19 3 3 9 4 4 4 11 11 21 3 3 3 23 23 24 3 3 3 26 26 27 5 5 12 5 5 11 1 1 6 9 9 14 2 2 9 2 2 12 12 12 17 14 14 18 15 15 18 16 16 17 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 14 31 31 5 7 8 7 8 8 6 19 20 19 20 20 9 10 10 11 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 12 13 13 11 29 29 6 10 10 14 15 15 9 30 30 12 16 16 17 32 32 18 33 33 18 34 34 17 35 35 108.4567 125.6778 125.8435 109.6094 110.3601 107.9244 108.2656 110.5848 110.0998 112.9665 109.1914 109.645 109.2659 109.7743 105.74 118.2209 121.974 119.8033 111.972 110.635 111.0393 109.5589 108.3904 104.9877 111.7347 111.1609 111.465 107.3036 107.4451 107.5053 111.924 111.4659 111.4998 106.6697 107.2433 107.7742 125.2171 127.436 107.3364 123.9777 121.6773 114.3434 120.9529 122.209 116.828 107.0468 133.8447 119.1067 109.5501 121.7432 128.7039 107.6097 130.3383 122.0519 118.6737 119.7374 121.5886 117.0793 121.0487 121.872 121.4644 120.0434 118.4921 121.6239 119.8875 118.4886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 31 31 13 13 31 31 5 5 5 7 7 7 8 8 8 4 4 7 7 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 7 7 7 3 3 3 19 19 19 20 20 20 3 3 10 10 3 3 9 9 4 4 21 21 22 22 5 5 13 13 5 5 12 12 5 5 29 29 9 9 15 15 9 9 14 14 2 2 12 12 12 12 32 32 14 14 33 33 15 15 34 34 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 9 30 9 30 12 16 12 16 6 19 20 6 19 20 6 19 20 9 10 9 10 9 10 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 11 21 22 11 21 22 11 21 22 12 13 12 13 11 29 11 29 1 10 1 10 1 10 14 15 14 15 2 30 2 30 1 6 1 6 2 16 2 16 17 32 17 32 18 33 18 33 18 34 18 34 17 35 17 35 16 35 16 35 0.003 179.4469 -178.3692 1.0747 -0.1177 179.7337 178.2511 -1.8975 50.0368 -71.7629 172.8179 -69.1136 169.0867 53.6675 170.5355 48.7358 -66.6834 156.4679 -24.0263 -83.0995 96.4063 37.5997 -142.8945 -176.7296 -56.884 63.0358 63.3069 -176.8475 -56.9276 -57.6933 62.1523 -177.9279 174.6088 -66.0158 54.4779 -65.5059 53.8695 174.3632 54.0946 173.47 -66.0363 -53.1571 -175.6826 68.1543 68.6007 -53.9248 -170.0879 -175.8662 61.6083 -54.5547 -128.2258 53.101 52.2573 -126.4158 0.3457 -179.1645 179.8438 0.3336 -152.6847 28.4448 -29.549 151.5805 84.4886 -94.3818 -179.0779 1.4425 -0.1815 -179.6612 178.9762 -0.4177 0.1118 -179.2822 178.9472 -2.1977 -1.5103 177.3448 0.1835 -179.6828 179.754 -0.1124 179.5716 -0.6121 0.141 179.9573 -179.823 0.2313 0.0098 -179.9358 -0.0737 179.8055 -179.8864 -0.0073 0.0617 -179.9013 -179.9931 0.0439 -0.031 179.9325 -179.9119 0.0515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 9336 LenP2D= 31049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.77D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00261 0.00501 0.00574 0.00868 0.01313 0.01528 0.01579 0.01678 0.01757 0.01805 0.01838 0.01975 0.01999 0.02028 0.02075 0.02137 0.02150 0.02192 0.02225 0.02761 0.03005 0.03310 0.04179 0.04880 0.04898 0.05284 0.05305 0.05511 0.05599 0.05607 0.05875 0.07076 0.08574 0.08847 0.09347 0.11628 0.14247 0.15242 0.15670 0.15976 0.15987 0.15996 0.15998 0.16000 0.16000 0.16008 0.16018 0.16087 0.16116 0.16249 0.16580 0.19788 0.21976 0.22444 0.22917 0.23057 0.24346 0.24807 0.24923 0.25023 0.26600 0.27845 0.28668 0.28827 0.29086 0.30112 0.32534 0.32692 0.32719 0.32970 0.33050 0.33467 0.34065 0.34135 0.34210 0.34321 0.34447 0.34559 0.34859 0.34949 0.34994 0.35214 0.35548 0.36143 0.36306 0.37980 0.38965 0.41420 0.41630 0.42694 0.43431 0.44016 0.45901 0.47145 0.47601 0.48671 0.54231 0.81894 RFO step: Lambda=-8.51364680D-07. 1 2 3 0.00150624 0.00000127 0.00000000 0.00000081 0.00000044 0.00000044 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 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 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 2.40609 2.63217 2.64977 1.92327 2.95228 2.93173 2.95022 2.93703 2.91021 2.09486 2.09330 2.78479 2.61566 2.88676 2.08771 2.09617 2.08626 2.09060 2.08626 2.08218 2.08873 2.09076 2.77683 2.65686 2.77834 2.07038 2.71799 2.68569 2.05418 2.66731 2.66140 2.06717 2.66209 2.07051 2.69353 2.06988 2.07009 1.91151 2.18446 2.18713 1.90568 1.90930 1.86112 1.91454 1.95651 1.91562 1.99297 1.88849 1.89328 1.89842 1.92092 1.86533 2.11225 2.09729 2.07358 1.94691 1.94916 1.93676 1.89331 1.88074 1.85308 1.95453 1.91678 1.94518 1.87983 1.87356 1.89150 1.97026 1.93446 1.90980 1.87677 1.88401 1.88595 2.21594 2.22129 1.84572 2.18557 2.09749 1.99764 2.12058 2.11686 2.04539 1.87561 2.34382 2.06247 1.92138 2.09793 2.26234 1.87034 2.26385 2.14880 2.07991 2.10970 2.09351 2.04686 2.12338 2.11293 2.11843 2.08464 2.08011 2.10954 2.08742 2.08618 0.02007 3.10770 -3.10811 -0.02048 -0.01316 3.10776 3.11499 -0.04727 0.89533 -1.22122 3.04437 -1.20001 2.96663 0.94903 3.01264 0.89609 -1.12150 2.72530 -0.42891 -1.46578 1.66320 0.66698 -2.48723 -3.11524 -1.02754 1.06879 1.07804 -3.11744 -1.02111 -1.07890 1.00881 3.10514 3.03429 -1.14231 0.93585 -1.16426 0.94232 3.02048 0.96788 3.07447 -1.13056 -0.91368 -3.03566 1.18363 1.19737 -0.92461 -2.98850 -3.04768 1.11353 -0.95036 -2.58134 0.58700 0.57270 -2.54214 -0.01496 -3.07643 3.11429 0.05282 -2.73073 0.43942 -0.57670 2.59345 1.42250 -1.69054 -3.10966 0.08954 0.00982 -3.07417 3.10123 0.02019 -0.01816 -3.09920 -3.09636 0.01675 -0.03085 3.08225 0.00184 -3.12077 3.09667 -0.02594 3.10238 -0.02683 0.02312 -3.10609 -3.11011 0.02458 0.00790 -3.14059 -0.00377 3.13880 3.12555 -0.01506 0.01255 -3.13873 -3.12218 0.00972 -0.01487 3.13641 3.12575 -0.00616 0.00033 -0.00002 -0.00002 0.00004 0.00001 0.00011 0.00001 0.00006 -0.00004 -0.00001 0.00000 -0.00001 0.00004 0.00001 0.00000 -0.00001 0.00008 0.00003 -0.00001 -0.00006 0.00000 0.00003 -0.00004 0.00001 -0.00003 0.00003 -0.00001 -0.00002 0.00002 -0.00003 0.00002 0.00001 0.00004 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00004 0.00010 -0.00008 -0.00006 0.00013 -0.00003 0.00004 -0.00002 0.00000 0.00000 -0.00003 0.00002 0.00020 0.00002 -0.00021 0.00002 0.00000 0.00001 -0.00001 -0.00004 0.00001 -0.00006 -0.00004 0.00003 0.00004 0.00001 0.00002 0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00012 0.00012 0.00001 -0.00002 -0.00004 0.00006 0.00000 -0.00001 0.00001 0.00001 -0.00007 0.00005 -0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00002 -0.00004 0.00000 0.00004 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00005 -0.00004 -0.00003 -0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00004 -0.00004 -0.00005 0.00001 0.00001 0.00000 0.00004 0.00004 0.00003 0.00003 0.00002 0.00008 0.00007 0.00008 0.00007 0.00001 0.00000 0.00002 0.00004 0.00003 0.00005 -0.00005 -0.00006 -0.00004 0.00001 0.00004 0.00002 -0.00002 0.00001 -0.00001 -0.00004 -0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00006 0.00000 0.00006 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00006 -0.00005 0.00001 0.00000 0.00007 0.00005 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 0.00012 -0.00002 -0.00008 -0.00006 -0.00007 0.00001 0.00018 0.00004 0.00002 -0.00003 0.00000 -0.00001 -0.00021 -0.00005 -0.00001 -0.00008 -0.00008 -0.00004 -0.00009 -0.00005 -0.00006 -0.00001 -0.00008 -0.00021 -0.00005 0.00004 -0.00013 -0.00006 -0.00004 -0.00003 -0.00001 -0.00001 -0.00006 -0.00009 -0.00002 -0.00002 -0.00003 -0.00004 0.00006 0.00018 0.00007 -0.00024 -0.00001 0.00013 -0.00012 -0.00004 0.00003 0.00008 -0.00004 0.00005 -0.00006 0.00016 0.00017 -0.00033 -0.00035 0.00006 -0.00008 0.00012 0.00011 0.00016 -0.00021 -0.00008 0.00018 0.00002 0.00011 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00007 -0.00007 -0.00032 0.00028 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0.00008 0.00003 -0.00004 0.00023 -0.00024 0.00003 0.00014 -0.00013 0.00019 -0.00008 0.00005 -0.00020 -0.00001 0.00018 0.00020 0.00029 0.00005 -0.00014 -0.00016 -0.00005 0.00004 0.00001 0.00009 0.00028 0.00006 -0.00003 0.00028 0.00019 0.00005 0.00004 0.00008 0.00015 -0.00004 0.00010 0.00017 0.00013 -0.00006 0.00015 0.00015 0.00000 0.00009 0.00003 0.00010 0.00012 0.00010 0.00005 0.00004 0.00013 -0.00002 -0.00010 -0.00020 0.00041 -0.00017 -0.00018 0.00024 -0.00009 0.00055 -0.00029 -0.00009 -0.00017 -0.00021 0.00019 0.00007 0.00005 -0.00014 0.00048 -0.00010 0.00029 -0.00027 -0.00043 -0.00001 -0.00002 -0.00006 -0.00010 0.00010 -0.00012 0.00022 0.00004 0.00005 -0.00021 0.00019 -0.00011 0.00004 0.00008 -0.00011 0.00002 0.00012 -0.00020 0.00002 0.00013 -0.00013 0.00000 0.00001 -0.00007 0.00004 -0.00007 0.00010 0.00005 -0.00005 -0.00003 0.00009 -0.00012 -0.00002 0.00014 -0.00006 0.00003 0.00003 0.00007 0.00001 -0.00008 -0.00002 0.00004 -0.00003 -0.00114 0.00007 -0.00159 -0.00039 0.00036 0.00066 0.00081 0.00112 -0.00034 -0.00027 -0.00029 -0.00024 -0.00018 -0.00020 -0.00026 -0.00019 -0.00021 0.00085 -0.00080 0.00113 -0.00053 0.00105 -0.00061 -0.00231 -0.00224 -0.00207 -0.00221 -0.00214 -0.00197 -0.00233 -0.00226 -0.00209 -0.00273 -0.00242 -0.00247 -0.00294 -0.00263 -0.00269 -0.00307 -0.00276 -0.00282 0.00167 0.00174 0.00163 0.00154 0.00161 0.00150 0.00155 0.00163 0.00152 -0.00258 -0.00173 -0.00095 -0.00010 0.00067 0.00158 -0.00096 -0.00004 -0.00210 -0.00207 -0.00209 -0.00207 -0.00246 -0.00244 -0.00046 0.00000 -0.00116 -0.00070 0.00070 -0.00065 0.00141 0.00005 0.00098 0.00096 0.00010 0.00008 0.00051 0.00023 0.00013 -0.00015 -0.00055 -0.00028 -0.00005 0.00022 -0.00012 -0.00024 0.00022 0.00011 0.00017 0.00029 -0.00010 0.00002 -0.00010 -0.00029 0.00001 -0.00017 -0.00009 0.00009 -0.00021 -0.00003 0.00026 -0.00008 -0.00003 0.00010 0.00014 0.00022 0.00006 0.00005 -0.00012 -0.00003 0.00001 0.00001 0.00008 0.00006 0.00000 -0.00004 0.00020 0.00011 0.00000 -0.00006 0.00003 0.00009 -0.00005 0.00003 -0.00004 0.00008 -0.00002 0.00002 0.00009 -0.00004 0.00006 0.00002 0.00009 0.00006 0.00002 0.00003 0.00002 0.00009 -0.00006 -0.00004 -0.00002 0.00048 -0.00041 -0.00019 0.00037 -0.00022 0.00051 -0.00027 -0.00002 -0.00021 -0.00016 0.00012 0.00023 0.00023 -0.00047 0.00013 -0.00004 0.00021 -0.00015 -0.00032 0.00015 -0.00023 -0.00015 0.00008 0.00012 -0.00001 0.00021 0.00005 0.00005 -0.00021 0.00019 -0.00004 -0.00003 -0.00024 0.00017 0.00004 0.00000 -0.00025 0.00020 0.00003 -0.00009 0.00004 0.00001 -0.00016 0.00013 -0.00006 0.00000 0.00011 -0.00005 0.00008 -0.00002 -0.00013 -0.00003 0.00016 -0.00004 0.00011 -0.00008 0.00003 -0.00001 -0.00002 0.00003 -0.00005 0.00003 -0.00169 -0.00085 -0.00124 -0.00040 0.00047 0.00095 0.00002 0.00050 -0.00109 -0.00097 -0.00096 -0.00114 -0.00101 -0.00101 -0.00091 -0.00078 -0.00078 0.00200 0.00105 0.00246 0.00151 0.00230 0.00135 -0.00089 -0.00100 -0.00077 -0.00105 -0.00115 -0.00093 -0.00124 -0.00134 -0.00112 -0.00167 -0.00136 -0.00150 -0.00175 -0.00143 -0.00158 -0.00189 -0.00158 -0.00172 0.00070 0.00083 0.00052 0.00055 0.00067 0.00037 0.00048 0.00061 0.00030 -0.00099 0.00074 -0.00006 0.00168 -0.00056 0.00027 -0.00149 -0.00066 -0.00084 -0.00035 -0.00090 -0.00041 -0.00096 -0.00047 -0.00039 -0.00011 -0.00182 -0.00154 0.00071 -0.00023 0.00215 0.00121 0.00070 0.00021 -0.00011 -0.00060 0.00085 0.00041 0.00061 0.00017 -0.00057 -0.00038 -0.00027 -0.00008 -0.00051 -0.00043 0.00003 0.00012 0.00017 0.00024 -0.00002 0.00005 -0.00014 -0.00006 -0.00023 -0.00014 0.00005 -0.00003 -0.00002 -0.00010 2.40636 2.63209 2.64974 1.92336 2.95242 2.93195 2.95028 2.93708 2.91009 2.09482 2.09331 2.78479 2.61574 2.88682 2.08771 2.09614 2.08646 2.09071 2.08626 2.08212 2.08876 2.09084 2.77678 2.65689 2.77830 2.07046 2.71797 2.68571 2.05427 2.66727 2.66147 2.06720 2.66218 2.07057 2.69355 2.06991 2.07011 1.91160 2.18441 2.18708 1.90565 1.90978 1.86071 1.91435 1.95688 1.91540 1.99348 1.88823 1.89326 1.89821 1.92076 1.86546 2.11248 2.09751 2.07311 1.94704 1.94913 1.93697 1.89316 1.88042 1.85324 1.95430 1.91664 1.94527 1.87994 1.87354 1.89171 1.97031 1.93451 1.90959 1.87696 1.88397 1.88592 2.21570 2.22145 1.84576 2.18557 2.09724 1.99783 2.12061 2.11677 2.04543 1.87562 2.34366 2.06261 1.92133 2.09793 2.26244 1.87029 2.26393 2.14878 2.07979 2.10967 2.09366 2.04682 2.12349 2.11285 2.11846 2.08463 2.08009 2.10957 2.08737 2.08621 0.01837 3.10685 -3.10935 -0.02088 -0.01269 3.10871 3.11501 -0.04677 0.89423 -1.22219 3.04341 -1.20115 2.96561 0.94802 3.01173 0.89531 -1.12228 2.72730 -0.42787 -1.46331 1.66471 0.66929 -2.48588 -3.11614 -1.02854 1.06802 1.07700 -3.11859 -1.02203 -1.08014 1.00747 3.10402 3.03262 -1.14367 0.93435 -1.16601 0.94089 3.01891 0.96600 3.07289 -1.13228 -0.91298 -3.03483 1.18416 1.19791 -0.92394 -2.98813 -3.04720 1.11414 -0.95006 -2.58234 0.58774 0.57264 -2.54047 -0.01553 -3.07616 3.11280 0.05217 -2.73156 0.43907 -0.57760 2.59304 1.42154 -1.69101 -3.11005 0.08942 0.00799 -3.07572 3.10194 0.01996 -0.01601 -3.09799 -3.09566 0.01696 -0.03096 3.08165 0.00269 -3.12036 3.09728 -0.02577 3.10180 -0.02721 0.02285 -3.10616 -3.11062 0.02416 0.00794 -3.14047 -0.00361 3.13903 3.12553 -0.01502 0.01241 -3.13879 -3.12241 0.00958 -0.01482 3.13637 3.12573 -0.00627 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000330 0.000046 0.006471 0.001506 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.225334e-06 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 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 14 15 15 16 16 17 17 18 11 13 14 31 4 5 7 8 6 19 20 9 10 11 21 22 23 24 25 26 27 28 12 13 11 29 14 15 30 16 17 32 18 33 18 34 35 1.2732 1.3929 1.4022 1.0177 1.5623 1.5514 1.5612 1.5542 1.54 1.1086 1.1077 1.4736 1.3841 1.5276 1.1048 1.1092 1.104 1.1063 1.104 1.1018 1.1053 1.1064 1.4694 1.406 1.4702 1.0956 1.4383 1.4212 1.087 1.4115 1.4084 1.0939 1.4087 1.0957 1.4254 1.0953 1.0954 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 13 13 14 4 4 4 5 5 7 3 3 3 6 6 19 3 3 9 4 4 4 11 11 21 3 3 3 23 23 24 3 3 3 26 26 27 5 5 12 5 5 11 1 1 6 9 9 14 2 2 9 2 2 12 12 12 17 14 14 18 15 15 18 16 16 17 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 14 31 31 5 7 8 7 8 8 6 19 20 19 20 20 9 10 10 11 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 12 13 13 11 29 29 6 10 10 14 15 15 9 30 30 12 16 16 17 32 32 18 33 33 18 34 34 17 35 35 109.5215 125.1606 125.3131 109.1873 109.395 106.6343 109.695 112.0996 109.7568 114.189 108.2028 108.4769 108.7715 110.0605 106.8757 121.0232 120.1657 118.8073 111.5497 111.6787 110.9684 108.4787 107.7586 106.1739 111.9864 109.8236 111.4508 107.7061 107.3469 108.375 112.8878 110.8364 109.4237 107.531 107.9459 108.0572 126.9639 127.2703 105.7522 125.2238 120.1772 114.4563 121.5001 121.2869 117.1923 107.4644 134.2911 118.1709 110.0872 120.2025 129.6224 107.1627 129.7093 123.1173 119.1703 120.8768 119.9491 117.2764 121.6604 121.062 121.3772 119.4411 119.1816 120.868 119.6003 119.5294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 14 14 31 31 13 13 31 31 5 5 5 7 7 7 8 8 8 4 4 7 7 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 7 7 7 3 3 3 19 19 19 20 20 20 3 3 10 10 3 3 9 9 4 4 21 21 22 22 5 5 13 13 5 5 12 12 5 5 29 29 9 9 15 15 9 9 14 14 2 2 12 12 12 12 32 32 14 14 33 33 15 15 34 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 13 13 13 13 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 9 30 9 30 12 16 12 16 6 19 20 6 19 20 6 19 20 9 10 9 10 9 10 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 11 21 22 11 21 22 11 21 22 12 13 12 13 11 29 11 29 1 10 1 10 1 10 14 15 14 15 2 30 2 30 1 6 1 6 2 16 2 16 17 32 17 32 18 33 18 33 18 34 18 34 17 35 17 35 16 35 16 1.1497 178.058 -178.0816 -1.1733 -0.754 178.0616 178.4758 -2.7085 51.2985 -69.9708 174.4297 -68.7556 169.9752 54.3757 172.6113 51.342 -64.2575 156.1479 -24.575 -83.9828 95.2943 38.2153 -142.5077 -178.4904 -58.8737 61.2371 61.7673 -178.616 -58.5052 -61.8163 57.8004 177.9112 173.852 -65.4496 53.6202 -66.7072 53.9911 173.061 55.4557 176.154 -64.7761 -52.3502 -173.9305 67.8173 68.604 -52.9763 -171.2285 -174.619 63.8006 -54.4516 -147.8999 33.6327 32.8134 -145.6539 -0.8573 -176.2664 178.4357 3.0265 -156.4592 25.1768 -33.0424 148.5936 81.5033 -96.8607 -178.1704 5.13 0.5624 -176.1373 177.6873 1.1567 -1.0403 -177.5709 -177.4082 0.9595 -1.7676 176.6002 0.1054 -178.8068 177.426 -1.4862 177.7531 -1.5373 1.3247 -177.9657 -178.196 1.4086 0.4528 -179.9425 -0.2162 179.8397 179.0809 -0.8632 0.7192 -179.836 -178.888 0.5569 -0.852 179.7028 179.0922 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 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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 1.13244 0.85922 0.97330 0.83941 1.29036 1.07588 1.03895 0.40615 0.23288 0.34324 1.15912 0.83115 0.82621 0.72409 0.98368 1.01903 1.12107 0.13794 0.20893 0.40114 1.17433 0.81389 0.72306 0.53806 0.86763 0.86133 0.85978 -0.00142 -0.01849 -0.00618 1.17429 0.81416 0.72157 0.64391 0.88001 0.89702 0.88617 0.12853 0.17365 0.14147 1.17442 0.81363 0.76009 0.42375 0.89651 0.90286 0.77758 -0.13744 -0.12059 0.09145 1.17422 0.81412 0.72362 0.64854 0.89831 0.90364 0.89423 0.17130 0.15564 0.16600 1.17422 0.81420 0.72477 0.71364 0.91750 0.89597 0.90840 0.21951 0.19450 0.20354 1.17422 0.81419 0.72445 0.71860 0.91319 0.91525 0.89474 0.19117 0.23420 0.18976 1.17421 0.81383 0.74233 0.45079 0.91234 0.89145 0.85239 -0.19494 -0.04173 0.17321 1.17434 0.81384 0.74568 0.61570 0.89984 0.91468 0.82903 0.19006 0.15997 0.23621 1.17455 0.81385 0.79277 0.32211 0.91322 0.84395 0.74296 0.05819 0.06106 0.12574 1.17429 0.81379 0.75025 0.45462 0.88985 0.91101 0.83469 -0.11349 0.00167 0.15810 1.17433 0.81408 0.75042 0.52813 0.80060 0.94391 0.85984 0.11455 0.19636 0.23562 1.17433 0.81392 0.75853 0.32278 0.95774 0.80840 0.82717 -0.07325 0.04346 0.17291 1.17433 0.81398 0.75096 0.54658 0.94709 0.89456 0.79667 0.12749 0.12349 0.21399 1.17430 0.81411 0.74717 0.51965 0.91752 0.90959 0.82377 0.11958 0.11296 0.22703 1.17436 0.81413 0.75212 0.51577 0.91218 0.91060 0.80378 -0.03427 0.18009 0.23256 1.17438 0.81414 0.75425 0.51908 0.93479 0.89059 0.79508 0.10961 0.03110 0.19056 0.51308 0.26843 0.51497 0.27741 0.50770 0.24783 0.50862 0.25657 0.51965 0.26306 0.51468 0.25823 0.51561 0.24654 0.51529 0.24583 0.51387 0.25734 0.51558 0.26695 0.51277 0.20677 0.52019 0.21055 0.50096 0.19540 0.51748 0.22441 0.51976 0.24482 0.51908 0.25277 0.51876 0.25427 2.8362 5.4874 -0.4339 6.1922 -101.2601 -106.3157 -106.6257 -8.0487 9.1004 9.4527 3.4737 -1.5819 -1.8918 -8.0487 9.1004 9.4527 68.8438 36.5321 38.7341 56.0816 53.5002 11.9801 -4.9961 5.8852 10.2861 9.0007 -4110.3574 -1490.1483 -595.5591 -3.1039 -57.8656 28.1651 90.6355 -162.6144 19.5866 -1012.3620 -833.4621 -326.7565 100.2121 -11.8379 56.2906 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:7,8,17,18,15,16,6,4,10,13,11,12,9,5,14,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:35O1NCCC3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s3;s5;s5;s1s6s10;s9;s2s9;s2s12;s12;s14;s15;s16s17;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s10;s13;s2;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.040237 0.000000 4.287624 4.541407 0.000000 3.700132 5.987711 1.562278 0.000000 3.674822 3.723234 1.551402 2.537854 0.000000 2.446894 6.672708 2.604613 1.540015 2.975479 0.000000 4.906342 4.882838 1.561190 2.549101 2.544932 3.161696 0.000000 5.644214 4.419476 1.554208 2.499284 2.576176 3.911577 2.548189 0.000000 4.849932 2.293903 2.633447 3.893225 1.473645 4.448384 3.378596 3.032398 0.000000 2.393130 4.690362 2.545748 2.831497 1.384148 2.558878 3.406929 3.776065 2.460338 0.000000 1.273249 6.110568 3.015044 2.536421 2.534746 1.527605 3.725939 4.386145 3.855806 1.470234 0.000000 5.300361 2.285851 3.969395 5.023624 2.633452 5.445906 4.833293 4.228560 1.469436 3.098672 4.551261 0.000000 6.092494 1.392882 3.210241 4.707773 2.580249 5.428832 3.496107 3.242266 1.405951 3.730392 5.047729 2.292959 0.000000 6.671958 1.402200 4.923039 6.173574 3.777121 6.715683 5.563996 4.923347 2.344465 4.434129 5.902382 1.438299 2.282889 0.000000 5.068005 3.617171 4.770216 5.483373 3.353251 5.704600 5.823458 5.115668 2.663777 3.299695 4.589311 1.421207 3.701160 2.453285 0.000000 7.646187 2.547037 6.281140 7.456218 5.077159 7.948421 6.972106 6.219766 3.701450 5.562329 7.013567 2.505857 3.663560 1.411479 2.881464 0.000000 6.265547 4.169097 6.137134 6.870647 4.738268 7.089319 7.160885 6.349882 3.876080 4.673143 5.920907 2.440171 4.654595 2.787085 1.408353 2.465054 0.000000 7.447986 3.761779 6.780982 7.739269 5.447562 8.090209 7.654963 6.826027 4.280677 5.636948 6.999227 2.843304 4.644037 2.408160 2.470928 1.408716 1.425355 0.000000 3.888990 6.149825 2.179816 1.108551 2.836861 2.167777 3.496000 2.627969 4.054448 3.053497 2.841354 4.957270 4.997038 6.159282 5.216904 7.339993 6.542012 7.487115 0.000000 4.577868 6.694469 2.182817 1.107728 3.490980 2.183806 2.717273 2.742941 4.759729 3.901634 3.492988 5.979682 5.368356 7.033782 6.527966 8.349715 7.906498 8.717618 1.780140 0.000000 2.614653 7.683148 3.562819 2.202072 3.964769 1.104767 4.170378 4.691482 5.427256 3.412873 2.150324 6.319142 6.465231 7.643117 6.408619 8.822477 7.752530 8.850519 2.483995 2.571648 0.000000 2.891823 6.942966 2.937789 2.196516 3.426156 1.109246 2.907129 4.345625 4.844240 3.097841 2.144217 5.964823 5.646238 7.138772 6.371757 8.423246 7.761268 8.676559 3.095863 2.504095 1.770212 0.000000 5.642777 4.189350 2.224114 3.528771 2.829057 4.166745 1.104001 2.832399 3.170037 3.868464 4.488693 4.611630 2.865449 5.076365 5.786862 6.477676 7.029818 7.325009 4.362774 3.742286 5.214525 3.909985 0.000000 5.611012 5.739214 2.198326 2.774337 3.507668 3.535957 1.106297 2.767745 4.357113 4.348957 4.446158 5.817349 4.364683 6.505530 6.803047 7.915169 8.143726 8.630315 3.732791 2.477969 4.379127 3.193932 1.784832 0.000000 4.341169 5.397323 2.217373 2.817632 2.794662 2.846834 1.104000 3.521490 3.773532 3.234608 3.312635 5.140785 4.058755 5.964915 6.013074 7.342733 7.361901 7.938166 3.859223 3.076172 3.860706 2.292781 1.778885 1.792411 0.000000 6.367935 3.687457 2.227484 3.492469 2.920461 4.796345 2.792891 1.101840 2.867659 4.272821 5.114628 4.044247 2.601303 4.426179 5.145659 5.719244 6.271188 6.518611 3.691955 3.731343 5.667103 5.111736 2.629511 3.078823 3.831175 0.000000 5.675650 4.557081 2.204397 2.785122 2.791678 4.181672 3.518637 1.105307 3.138711 3.840154 4.490950 4.024940 3.585901 4.794626 4.691365 5.962509 5.853530 6.407080 2.450956 3.185437 4.825867 4.846483 3.830901 3.804418 4.385041 1.780296 0.000000 6.209943 5.407866 2.187078 2.662790 3.523009 4.160337 2.818277 1.106380 4.114862 4.613550 4.961249 5.334823 4.222105 5.999023 6.193638 7.289070 7.429860 7.912453 2.845563 2.439663 4.801499 4.502884 3.232964 2.583756 3.816010 1.785877 1.789941 0.000000 2.586832 4.647909 3.549619 3.915612 2.154250 3.524290 4.324002 4.665593 2.667915 1.095599 2.166945 2.807584 3.961244 4.134922 2.715341 5.081426 3.971333 4.989891 4.034365 4.993817 4.272967 4.008961 4.615937 5.331249 4.082109 5.025688 4.634071 5.586112 0.000000 6.518598 2.155250 3.161914 4.724087 3.010389 5.525981 3.027559 3.116471 2.260000 4.253110 5.401605 3.362708 1.087026 3.303146 4.755900 4.635355 5.741228 5.696290 5.179517 5.190476 6.587220 5.581233 2.169483 3.750390 3.697247 2.320052 3.746624 3.904399 4.658690 0.000000 8.005029 1.017748 5.328432 6.827176 4.654493 7.561655 5.495989 5.081188 3.269958 5.662845 7.063596 3.269852 2.146775 2.156806 4.543617 2.903884 4.921988 4.268468 7.029541 7.452011 8.591696 7.763527 4.666190 6.270641 6.045648 4.205643 5.284926 5.981591 5.625812 2.528157 0.000000 4.216078 4.478472 4.577599 4.990239 3.198984 5.047684 5.742060 5.089415 3.010940 2.789537 3.862376 2.193657 4.279521 3.457255 1.093901 3.975002 2.172166 3.457956 4.642172 6.072926 5.627021 5.806608 5.909416 6.687982 5.839075 5.348339 4.612983 6.103862 2.203796 5.254678 5.455513 0.000000 8.678581 2.886239 7.080473 8.344221 5.971149 8.898241 7.651670 6.909710 4.534701 6.552312 8.016061 3.500581 4.202986 2.194594 3.977089 1.095668 3.463052 2.185804 8.265617 9.183441 9.806235 9.319861 7.038184 8.556238 8.064713 6.275452 6.707332 7.939262 6.100770 5.040087 2.853040 5.070549 0.000000 6.458641 5.263188 6.882687 7.433506 5.483717 7.537221 7.982605 7.143112 4.807551 5.208602 6.295950 3.432788 5.696320 3.882263 2.167880 3.447190 1.095336 2.180334 7.011711 8.493298 8.081960 8.272502 7.945914 8.957076 8.124449 7.171714 6.561664 8.195047 4.434937 6.779418 6.012664 2.492899 4.356170 0.000000 8.373464 4.692802 7.869990 8.803080 6.536075 9.133590 8.747607 7.875359 5.374377 6.673091 8.002523 3.938512 5.679476 3.407869 3.453771 2.170018 2.184210 1.095446 8.509528 9.785905 9.862044 9.735208 8.398078 9.721330 9.023227 7.548308 7.413875 8.952044 5.970670 6.710666 5.060071 4.348511 2.515190 2.499340 0.000000 0.7384929 0.2837316 0.2242378 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= 211 211 211 211 211 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 9285 LenP2D= 30772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.20D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 210 210 210 210 211 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -748.511611503615 -748.555688991413 -0.044077487798 -748.756679749637 -0.200990758224 -745.971980044363 2.784699705274 -748.580754642672 -2.608774598310 -748.852009214106 -0.271254571433 -748.865635105213 -0.013625891107 -748.867855295150 -0.002220189938 -748.868303592366 -0.000448297215 -748.868319580823 -0.000015988458 -748.868312633672 0.000006947152 -748.868311940232 0.000000693440 -748.868313146019 -0.000001205787 -748.868313330623 -0.000000184604 -748.868313402067 -0.000000071445 -748.868313408936 -0.000000006869 -748.868313409097 -0.000000000161 -748.868313409108 -0.000000000011 -748.868313409094 0.000000000014 -748.868313409 19 7.458281372909e+02 -4.291294419790e+03 1.521816086303e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.11584749e+00 2.15889424e+00 -1.70690981e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024984886 -0.072996809 0.028926341 -0.014260511 -0.016180156 -0.009087751 -0.003068620 -0.002372733 -0.005972915 -0.000187392 0.003046748 -0.004150481 0.006408774 0.021609088 -0.007179733 -0.011680749 0.003148271 -0.005000661 -0.003721321 0.003019161 0.003771369 0.004774228 0.002872139 -0.001002855 0.000228466 -0.001964167 0.002816881 -0.010187274 -0.025586824 0.005043977 0.020947491 0.059341639 -0.023539017 0.004172719 0.008225219 0.006935847 0.012236745 0.001238591 -0.001702672 0.000304189 0.005420070 0.002301022 -0.014361635 0.001149975 -0.001318410 -0.005611409 0.015953901 0.006823745 0.012221493 -0.008760359 -0.003162578 0.006070631 -0.015689008 -0.006478493 0.001605250 -0.000468362 0.001320884 0.000297800 0.002279557 0.000094275 0.002629991 -0.001410862 0.002554493 0.001540137 0.000377607 0.000810629 0.002799336 0.003209367 0.001755091 -0.003531462 0.004455792 -0.004828307 -0.002543523 -0.001994336 0.004341267 0.003412890 0.002816852 0.002146731 0.001680803 -0.004617690 -0.003432470 -0.006522879 0.003233832 -0.003506844 0.002295212 -0.000275921 0.001784694 -0.000701356 0.005654743 0.003909324 0.008860884 0.010637923 0.006568203 -0.002403472 -0.003042753 -0.001593900 0.006868600 0.003138004 0.002109871 0.000327816 -0.004246806 -0.001981787 0.004083036 -0.001221694 -0.000075768 0.072996809 0.012196895 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -748.879929349673 -748.880033750016 -0.000104400343 -748.880032244480 0.000001505536 -748.880045582085 -0.000013337605 -748.880045604926 -0.000000022840 -748.880045748715 -0.000000143790 -748.880046105384 -0.000000356669 -748.880046143307 -0.000000037923 -748.880046144775 -0.000000001468 -748.880046145003 -0.000000000228 -748.880046145011 -0.000000000008 -748.880046144996 0.000000000015 -748.880046145 12 7.450229479337e+02 -4.258178244981e+03 1.505720726962e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.729208 -14.060328 -9.965884 -9.949545 -9.948929 -9.932691 -9.929118 -9.917172 -9.915545 -9.914797 -9.908697 -9.906374 -9.903326 -9.898467 -9.894394 -9.894110 -9.893634 -9.887943 -0.920253 -0.913597 -0.779680 -0.770497 -0.730371 -0.693006 -0.681595 -0.677194 -0.658929 -0.625430 -0.593870 -0.578346 -0.569971 -0.547369 -0.525412 -0.498590 -0.493310 -0.450543 -0.442605 -0.432874 -0.417745 -0.412314 -0.399117 -0.394170 -0.387364 -0.384780 -0.383958 -0.367940 -0.360725 -0.359093 -0.348820 -0.343665 -0.324543 -0.322004 -0.321588 -0.312011 -0.309837 -0.304269 -0.287209 -0.282092 -0.273690 -0.265872 -0.228527 -0.211715 -0.185769 -0.178589 -0.087540 -0.051265 -0.019531 0.008347 0.034399 0.040947 0.069125 0.092800 0.096741 0.101886 0.106841 0.110823 0.121750 0.124418 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1.338189 1.352529 1.366076 1.448087 1.464056 1.483087 1.712299 22.305002 22.466847 22.516252 22.562514 22.570421 22.575020 22.618171 22.627678 22.635681 22.664007 22.677124 22.684628 22.705142 22.733634 22.775166 22.789800 31.489450 41.578400 29.117387 22.044928 15.956429 15.954774 15.953856 15.954724 15.959793 15.953333 15.952747 15.955151 15.956451 15.954519 15.956065 15.957244 15.952281 15.956181 15.955423 15.955997 2.611268 1.831753 1.452397 1.515586 1.552490 1.515160 1.551805 1.674023 1.648917 1.330678 1.605737 1.413333 1.509402 1.502671 1.383750 1.302918 1.640607 1.421600 1.144644 1.229579 1.247416 1.223583 1.303012 1.241582 1.141535 1.457620 1.123607 1.340955 1.278048 1.183236 1.356730 1.254610 1.385997 1.675636 1.232904 1.285788 1.409700 1.116873 1.453695 1.404486 1.409072 1.306956 1.340323 1.266792 1.449710 2.336008 1.762783 1.454141 1.578510 1.716166 1.324875 1.478459 1.216944 1.196709 1.243444 1.146535 1.244329 1.557655 1.147308 1.254773 1.283306 1.218352 1.208304 1.178287 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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 1 O 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 1.13255 0.85915 0.97570 0.86915 1.30616 1.04850 1.00595 0.43616 0.24875 0.35862 1.15913 0.83113 0.82658 0.73116 0.99087 0.99854 1.13246 0.14492 0.17236 0.43022 1.17438 0.81392 0.72076 0.55580 0.85825 0.85402 0.85311 0.02175 -0.01622 -0.01514 1.17431 0.81416 0.72144 0.65185 0.87744 0.89009 0.88594 0.13421 0.14803 0.14888 1.17449 0.81367 0.75854 0.46853 0.88765 0.90997 0.74618 -0.14657 -0.15108 0.13525 1.17424 0.81414 0.72351 0.65289 0.89634 0.89103 0.89971 0.17078 0.13145 0.18308 1.17426 0.81423 0.72341 0.72546 0.91021 0.89657 0.89358 0.22168 0.20864 0.18295 1.17426 0.81422 0.72362 0.72712 0.91441 0.90088 0.88887 0.19330 0.21929 0.19581 1.17426 0.81386 0.74055 0.49060 0.90394 0.88480 0.84420 -0.18332 -0.11662 0.21999 1.17436 0.81387 0.74421 0.63347 0.90278 0.91457 0.80864 0.17476 0.13114 0.24722 1.17463 0.81387 0.78905 0.35627 0.91219 0.83834 0.71178 0.05650 0.04766 0.15238 1.17431 0.81382 0.74771 0.47835 0.88321 0.91819 0.81829 -0.10312 -0.03787 0.18775 1.17435 0.81408 0.75255 0.53369 0.80394 0.96053 0.83020 0.11738 0.17995 0.24165 1.17433 0.81392 0.75891 0.32552 0.95643 0.80470 0.83224 -0.08297 0.01301 0.19576 1.17437 0.81399 0.75063 0.56886 0.93689 0.90283 0.77682 0.11956 0.08826 0.23170 1.17433 0.81414 0.74571 0.53796 0.91089 0.91523 0.80649 0.11679 0.09893 0.24685 1.17440 0.81414 0.75190 0.53193 0.90204 0.92268 0.78308 -0.01921 0.16716 0.23913 1.17441 0.81417 0.75437 0.53161 0.92951 0.89649 0.77568 0.10839 0.00900 0.22065 0.51297 0.26968 0.51412 0.28351 0.50862 0.24638 0.50850 0.25808 0.51519 0.26818 0.51065 0.27050 0.51217 0.25025 0.51464 0.25315 0.51019 0.26273 0.51100 0.27879 0.51236 0.22009 0.51598 0.21560 0.49279 0.19656 0.51509 0.23013 0.51461 0.25452 0.51570 0.25791 0.51575 0.25857 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 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.240686 -0.417358 0.179361 -0.446348 0.403381 -0.537165 -0.750998 -0.751764 0.227742 -0.545002 0.147342 0.119359 -0.408323 0.208167 -0.363899 -0.367338 -0.267245 -0.214276 0.217355 0.202370 0.245000 0.233425 0.216627 0.218851 0.237580 0.232209 0.227079 0.210207 0.267548 0.268417 0.310655 0.254782 0.230871 0.226390 0.225685 0.00000 1.34213396e+00 2.45651161e+00 -1.76698221e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4114 6.2438 -0.4491 7.1291 -99.2744 -106.2510 -108.6415 -8.5797 8.0073 7.0346 5.4479 -1.5287 -3.9192 -8.5797 8.0073 7.0346 64.7939 51.3353 45.1370 65.8516 58.4409 19.5930 -13.8414 5.3137 13.9949 7.6090 -4192.6539 -1676.6028 -510.5094 58.5351 -125.4052 58.3529 113.9957 -245.4918 52.0535 -1050.5039 -855.5251 -364.7377 82.9164 -40.6624 78.8961 0 -748.8800461 4.339E-9 6.106E-5 4.0503682,-1.1365426,-2.9138256,-6.3787628,5.9532368,5.230041 C01 [X(C16H17N1O1)] 1.342134 2.4565116 -0.1766982 @ -0.000095776 -0.000296409 0.000098447 -0.000059505 -0.000066652 -0.000039856 0.000008670 0.000046046 -0.000038439 0.000006576 -0.000034037 -0.000011758 -0.000030554 0.000013631 0.000004717 -0.000053531 0.000077401 -0.000091900 -0.000027483 -0.000018623 0.000052579 0.000020217 0.000051369 -0.000039857 0.000026615 0.000011985 -0.000098034 -0.000011051 -0.000113274 -0.000002250 0.000105932 0.000347145 -0.000086880 0.000015909 -0.000029484 0.000067769 0.000023317 -0.000039962 0.000130907 0.000040675 0.000032103 -0.000022139 -0.000076737 -0.000028562 0.000015258 -0.000053998 0.000051274 0.000020003 0.000032506 0.000026024 0.000008623 -0.000011621 -0.000056547 -0.000021122 0.000018581 0.000006500 0.000016659 -0.000011292 0.000001827 0.000021925 0.000026178 -0.000010701 -0.000024871 0.000025422 -0.000034995 0.000012165 0.000086735 0.000005103 0.000031621 -0.000008362 0.000016862 -0.000039338 0.000012962 0.000003949 0.000007521 -0.000062594 -0.000002146 -0.000026590 -0.000006389 0.000006921 -0.000007829 -0.000022697 0.000013304 -0.000005543 0.000057261 0.000000340 -0.000014249 -0.000002682 0.000003884 0.000077674 0.000023553 0.000029020 0.000000209 -0.000024400 0.000008370 0.000004236 0.000023076 -0.000016972 0.000011725 -0.000000183 -0.000006491 -0.000016156 0.000004670 0.000001794 0.000004773 222.1772999999999 AuxInfo=1/0/N:7,8,17,18,15,16,6,4,10,13,11,12,9,5,14,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:35O1NCCC3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s3;s5;s5;s1s6s10;s9;s2s9;s2s12;s12;s14;s15;s16s17;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s10;s13;s2;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000271806 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:7,8,17,18,15,16,6,4,10,13,11,12,9,5,14,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:35O1NCCC3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s3;s5;s5;s1s6s10;s9;s2s9;s2s12;s12;s14;s15;s16s17;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s10;s13;s2;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21346.inp" -scrdir="/scratch/" chk=000271806-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 000271806 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000438 0.000096 0.066881 0.020566 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.611689e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1258.5545326685 214 500 214 64 64 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 35 35 35 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 0 222.1772999999999 AuxInfo=1/0/N:7,8,17,18,15,16,6,4,10,13,11,12,9,5,14,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:35O1NCCC3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s3;s5;s5;s1s6s10;s9;s2s9;s2s12;s12;s14;s15;s16s17;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s10;s13;s2;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.040238 0.000000 4.287624 4.541408 0.000000 3.700132 5.987711 1.562277 0.000000 3.674823 3.723234 1.551403 2.537855 0.000000 2.446894 6.672709 2.604613 1.540016 2.975479 0.000000 4.906342 4.882839 1.561189 2.549100 2.544932 3.161696 0.000000 5.644214 4.419477 1.554208 2.499284 2.576176 3.911577 2.548188 0.000000 4.849932 2.293903 2.633447 3.893225 1.473645 4.448385 3.378596 3.032397 0.000000 2.393130 4.690363 2.545748 2.831498 1.384148 2.558878 3.406929 3.776065 2.460338 0.000000 1.273250 6.110568 3.015044 2.536422 2.534746 1.527605 3.725939 4.386145 3.855806 1.470233 0.000000 5.300361 2.285851 3.969395 5.023623 2.633452 5.445906 4.833292 4.228559 1.469436 3.098672 4.551261 0.000000 6.092494 1.392882 3.210242 4.707773 2.580249 5.428833 3.496107 3.242266 1.405950 3.730393 5.047729 2.292958 0.000000 6.671959 1.402200 4.923039 6.173573 3.777121 6.715683 5.563996 4.923346 2.344465 4.434129 5.902382 1.438298 2.282888 0.000000 5.068005 3.617171 4.770216 5.483372 3.353250 5.704600 5.823457 5.115667 2.663777 3.299695 4.589311 1.421207 3.701159 2.453284 0.000000 7.646187 2.547037 6.281140 7.456217 5.077158 7.948421 6.972106 6.219766 3.701450 5.562329 7.013567 2.505857 3.663560 1.411479 2.881463 0.000000 6.265547 4.169097 6.137135 6.870647 4.738268 7.089320 7.160885 6.349882 3.876080 4.673143 5.920907 2.440172 4.654595 2.787085 1.408353 2.465054 0.000000 7.447986 3.761778 6.780982 7.739269 5.447561 8.090209 7.654962 6.826027 4.280677 5.636948 6.999226 2.843304 4.644037 2.408159 2.470927 1.408716 1.425354 0.000000 3.888990 6.149825 2.179816 1.108550 2.836861 2.167778 3.495999 2.627969 4.054447 3.053497 2.841354 4.957270 4.997038 6.159282 5.216904 7.339993 6.542012 7.487115 0.000000 4.577869 6.694469 2.182817 1.107728 3.490981 2.183807 2.717273 2.742940 4.759729 3.901634 3.492988 5.979682 5.368357 7.033782 6.527966 8.349715 7.906498 8.717618 1.780140 0.000000 2.614653 7.683148 3.562818 2.202073 3.964769 1.104767 4.170378 4.691481 5.427255 3.412872 2.150324 6.319142 6.465231 7.643117 6.408619 8.822476 7.752530 8.850518 2.483995 2.571648 0.000000 2.891824 6.942967 2.937788 2.196517 3.426156 1.109246 2.907129 4.345624 4.844240 3.097842 2.144218 5.964823 5.646238 7.138772 6.371757 8.423246 7.761269 8.676559 3.095863 2.504096 1.770212 0.000000 5.642778 4.189350 2.224114 3.528771 2.829058 4.166746 1.104002 2.832399 3.170037 3.868465 4.488693 4.611630 2.865449 5.076366 5.786862 6.477676 7.029818 7.325009 4.362774 3.742287 5.214525 3.909985 0.000000 5.611012 5.739214 2.198326 2.774337 3.507668 3.535957 1.106297 2.767745 4.357113 4.348957 4.446158 5.817349 4.364683 6.505530 6.803047 7.915169 8.143726 8.630314 3.732790 2.477969 4.379126 3.193931 1.784832 0.000000 4.341170 5.397324 2.217373 2.817632 2.794662 2.846834 1.104000 3.521490 3.773532 3.234608 3.312635 5.140785 4.058755 5.964915 6.013073 7.342733 7.361901 7.938166 3.859223 3.076172 3.860705 2.292781 1.778886 1.792411 0.000000 6.367936 3.687458 2.227484 3.492468 2.920461 4.796345 2.792891 1.101840 2.867659 4.272821 5.114627 4.044247 2.601304 4.426179 5.145658 5.719244 6.271188 6.518611 3.691954 3.731342 5.667103 5.111736 2.629511 3.078822 3.831175 0.000000 5.675651 4.557082 2.204397 2.785123 2.791679 4.181673 3.518637 1.105307 3.138712 3.840155 4.490951 4.024940 3.585901 4.794625 4.691365 5.962509 5.853530 6.407080 2.450956 3.185437 4.825867 4.846483 3.830902 3.804418 4.385041 1.780295 0.000000 6.209944 5.407867 2.187078 2.662790 3.523010 4.160338 2.818277 1.106381 4.114863 4.613551 4.961250 5.334823 4.222106 5.999023 6.193638 7.289071 7.429860 7.912453 2.845562 2.439663 4.801499 4.502884 3.232965 2.583756 3.816011 1.785877 1.789941 0.000000 2.586832 4.647909 3.549619 3.915612 2.154249 3.524290 4.324001 4.665593 2.667915 1.095599 2.166945 2.807584 3.961244 4.134922 2.715341 5.081426 3.971333 4.989891 4.034365 4.993818 4.272966 4.008961 4.615937 5.331249 4.082108 5.025688 4.634072 5.586112 0.000000 6.518598 2.155251 3.161914 4.724086 3.010390 5.525981 3.027559 3.116470 2.259999 4.253110 5.401605 3.362708 1.087027 3.303147 4.755899 4.635356 5.741228 5.696291 5.179516 5.190476 6.587219 5.581233 2.169483 3.750390 3.697247 2.320052 3.746623 3.904399 4.658690 0.000000 8.005030 1.017748 5.328433 6.827177 4.654494 7.561656 5.495989 5.081189 3.269958 5.662846 7.063597 3.269852 2.146775 2.156807 4.543617 2.903884 4.921988 4.268468 7.029541 7.452012 8.591696 7.763528 4.666190 6.270641 6.045649 4.205644 5.284926 5.981592 5.625812 2.528158 0.000000 4.216079 4.478472 4.577599 4.990238 3.198984 5.047684 5.742059 5.089415 3.010940 2.789537 3.862376 2.193657 4.279520 3.457254 1.093901 3.975002 2.172166 3.457955 4.642171 6.072925 5.627020 5.806608 5.909416 6.687982 5.839075 5.348339 4.612983 6.103862 2.203796 5.254678 5.455513 0.000000 8.678581 2.886238 7.080473 8.344220 5.971148 8.898241 7.651669 6.909710 4.534701 6.552312 8.016061 3.500581 4.202985 2.194594 3.977088 1.095669 3.463052 2.185804 8.265617 9.183442 9.806235 9.319861 7.038184 8.556238 8.064713 6.275453 6.707332 7.939262 6.100770 5.040088 2.853040 5.070549 0.000000 6.458642 5.263188 6.882688 7.433506 5.483717 7.537221 7.982604 7.143112 4.807551 5.208603 6.295951 3.432789 5.696320 3.882263 2.167880 3.447190 1.095336 2.180333 7.011711 8.493299 8.081960 8.272503 7.945914 8.957076 8.124449 7.171714 6.561665 8.195047 4.434937 6.779418 6.012665 2.492900 4.356170 0.000000 8.373465 4.692802 7.869991 8.803080 6.536074 9.133590 8.747607 7.875359 5.374377 6.673091 8.002523 3.938512 5.679475 3.407869 3.453771 2.170017 2.184210 1.095447 8.509528 9.785905 9.862043 9.735208 8.398078 9.721330 9.023227 7.548308 7.413875 8.952044 5.970670 6.710666 5.060071 4.348512 2.515190 2.499340 0.000000 C16H17NO 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 0 222.1772999999999 AuxInfo=1/0/N:7,8,17,18,15,16,6,4,10,13,11,12,9,5,14,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:35O1NCCC3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s3;s5;s5;s1s6s10;s9;s2s9;s2s12;s12;s14;s15;s16s17;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s10;s13;s2;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7384929 0.2837316 0.2242378 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= 10153 NPrTT= 51789 LenC2= 9285 LenP2D= 30772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.20D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 212 212 212 212 212 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -748.533886949419 -748.547179978807 -0.013293029388 -747.971502828984 0.575677149823 -748.748993281125 -0.777490452141 -748.721278882932 0.027714398194 -748.847536722384 -0.126257839453 -748.876901355379 -0.029364632994 -748.878725792221 -0.001824436842 -748.879653273432 -0.000927481211 -748.879834770998 -0.000181497566 -748.879902481647 -0.000067710648 -748.879911848094 -0.000009366448 -748.880051198180 -0.000139350086 -748.880051378962 -0.000000180783 -748.880051354742 0.000000024221 -748.880051717880 -0.000000363138 -748.880051774143 -0.000000056263 -748.880051775215 -0.000000001073 -748.880051775403 -0.000000000188 -748.880051775418 -0.000000000015 -748.880051775434 -0.000000000016 -748.880051775 21 7.450228980508e+02 -4.258178221652e+03 1.505720739157e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 402653184 MDV= 137867738 LenX= 137867738 LenY= 137821501 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= 23005 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605916. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.60D-15 1.00D-09 XBig12= 6.11D+02 1.70D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.60D-15 1.00D-09 XBig12= 1.80D+02 1.76D+00. 105 vectors produced by pass 2 Test12= 9.60D-15 1.00D-09 XBig12= 8.83D-01 9.18D-02. 105 vectors produced by pass 3 Test12= 9.60D-15 1.00D-09 XBig12= 2.60D-04 1.26D-03. 64 vectors produced by pass 4 Test12= 9.60D-15 1.00D-09 XBig12= 4.72D-08 3.30D-05. 8 vectors produced by pass 5 Test12= 9.60D-15 1.00D-09 XBig12= 5.33D-12 1.82D-07. 2 vectors produced by pass 6 Test12= 9.60D-15 1.00D-09 XBig12= 1.76D-15 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 494 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.742 -11.218 203.042 4.948 9.912 107.594 454.897 -76.815 504.987 12.668 31.839 182.351 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2653S 2018-03-15T11:37:50.000+01:00 -18.72921 -14.06033 -9.96588 -9.94954 -9.94893 -9.93269 -9.92914 -9.91717 -9.91555 -9.91479 -9.90870 -9.90637 -9.90332 -9.89847 -9.89439 -9.89411 -9.89363 -9.88796 -0.92025 -0.91360 -0.77968 -0.77049 -0.73037 -0.69301 -0.68159 -0.67720 -0.65893 -0.62544 -0.59387 -0.57835 -0.56997 -0.54737 -0.52541 -0.49859 -0.49331 -0.45054 -0.44260 -0.43287 -0.41775 -0.41232 -0.39912 -0.39417 -0.38737 -0.38478 -0.38396 -0.36794 -0.36072 -0.35909 -0.34882 -0.34367 -0.32454 -0.32200 -0.32159 -0.31201 -0.30984 -0.30427 -0.28721 -0.28209 -0.27369 -0.26587 -0.22853 -0.21172 -0.18577 -0.17859 -0.08754 -0.05127 -0.01954 0.00834 0.03440 0.04095 0.06913 0.09280 0.09675 0.10189 0.10684 0.11082 0.12175 0.12442 0.13113 0.13490 0.14039 0.14629 0.15052 0.15440 0.16117 0.16599 0.16815 0.17593 0.17875 0.18301 0.19243 0.19635 0.20591 0.21138 0.21543 0.22223 0.22573 0.23636 0.24305 0.25138 0.25786 0.26620 0.27761 0.28415 0.28717 0.30244 0.30499 0.31984 0.32256 0.32982 0.33339 0.34151 0.34214 0.34814 0.35650 0.36386 0.36783 0.37038 0.37678 0.37870 0.38622 0.39354 0.40069 0.40404 0.40681 0.41633 0.41925 0.43341 0.43932 0.44682 0.45021 0.45870 0.46660 0.48046 0.48758 0.50511 0.51649 0.51921 0.53794 0.55216 0.56245 0.57471 0.58413 0.59073 0.60497 0.61341 0.62114 0.62753 0.64837 0.66661 0.66988 0.69751 0.71068 0.72995 0.74631 0.79202 0.79668 0.81726 0.83437 0.84200 0.85450 0.88263 0.89639 0.91302 0.92758 0.93726 0.95133 0.97547 0.97794 0.99310 1.00426 1.01618 1.05234 1.06400 1.08028 1.08355 1.11313 1.12053 1.13788 1.15515 1.16788 1.17943 1.19742 1.20387 1.20831 1.24239 1.26531 1.28159 1.31890 1.33817 1.35252 1.36605 1.44807 1.46405 1.48307 1.71233 22.30500 22.46685 22.51626 22.56252 22.57042 22.57502 22.61817 22.62768 22.63567 22.66401 22.67713 22.68463 22.70513 22.73363 22.77517 22.78980 31.48945 41.57840 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 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.240699 -0.417411 0.178824 -0.446236 0.403689 -0.537100 -0.750991 -0.751773 0.227584 -0.544950 0.147256 0.119552 -0.408260 0.208273 -0.363948 -0.367457 -0.267294 -0.214295 0.217329 0.202395 0.244998 0.233414 0.216637 0.218884 0.237580 0.232245 0.227108 0.210259 0.267524 0.268467 0.310656 0.254775 0.230877 0.226407 0.225677 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 O N C C C C C C C C C C C C C C C C -0.240699 -0.106754 0.178824 -0.026512 0.403689 -0.058688 -0.077891 -0.082161 0.227584 -0.277426 0.147256 0.119552 -0.139793 0.208273 -0.109172 -0.136580 -0.040887 0.011382 0.00000 1.05542082e+00 -2.59046037e+00 2.10211577e-01 2.60742378e+02 -1.12176482e+01 2.03041979e+02 4.94777571e+00 9.91177925e+00 1.07594057e+02 -8.6300 -3.4445 -0.0003 -0.0003 0.0005 9.7689 39.8927 68.9628 75.4354 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.8000 68.8162 75.4326 85.9960 168.6108 180.0681 201.6577 213.1094 219.8869 240.8166 251.8686 263.3939 310.2187 351.5663 360.3152 386.1940 425.9061 438.7821 453.8861 497.1126 521.3302 538.0783 557.3999 573.3566 600.6632 619.5501 630.3822 687.3785 695.5314 753.9024 755.7258 764.8229 766.9185 799.8284 808.1195 856.3982 865.5021 890.5021 899.3428 920.0565 927.6656 941.9548 946.7548 979.8001 987.5192 1016.5412 1019.1849 1045.6896 1086.8289 1112.6309 1119.8242 1144.5663 1161.3438 1170.8676 1200.1445 1213.1803 1240.0973 1244.8749 1260.9285 1280.5785 1297.2811 1302.4459 1324.1019 1345.4993 1353.2200 1379.0659 1389.4969 1398.9577 1419.5584 1444.7367 1455.9931 1457.4548 1469.9438 1471.6975 1475.5947 1482.4747 1490.4829 1520.0214 1570.4733 1579.8275 1588.2214 1629.7311 2975.6765 2979.3446 2981.4383 2984.4386 3033.0495 3057.7313 3070.3559 3076.1199 3085.3135 3098.3044 3128.7636 3139.6002 3145.3904 3156.0529 3169.7006 3236.1991 3608.2715 4.4670 3.1944 4.7650 5.8004 1.2937 3.2966 2.8219 2.0035 2.2165 1.9227 2.2797 4.6813 2.7911 5.3354 2.3921 3.0405 2.9386 3.9849 4.1294 3.1309 2.5272 1.4779 4.5195 2.7778 4.3536 3.4253 5.0369 3.6551 3.9066 1.5950 2.5657 3.9603 2.5199 2.4960 1.9744 1.4518 4.8423 2.0690 1.7211 1.6608 1.9736 1.3657 1.8137 1.3032 1.5199 1.6142 2.0169 1.7951 3.1060 1.6681 1.6545 1.3516 2.1758 1.1210 2.1271 2.1816 1.8451 1.7073 2.2300 2.0785 2.1329 2.4329 1.5410 1.8057 1.9979 1.1898 4.0197 1.2446 2.6230 1.0788 3.0745 1.0956 1.0516 1.0806 1.0578 2.9145 1.0708 5.2090 9.2544 6.6163 6.7635 6.9012 1.0576 1.0488 1.0517 1.0402 1.1009 1.0959 1.0993 1.0983 1.0991 1.0974 1.0857 1.0897 1.0909 1.0947 1.0994 1.0973 1.0810 0.0042 0.0089 0.0160 0.0253 0.0217 0.0630 0.0676 0.0536 0.0631 0.0657 0.0852 0.1914 0.1583 0.3885 0.1830 0.2672 0.3141 0.4520 0.5012 0.4559 0.4047 0.2521 0.8273 0.5380 0.9255 0.7747 1.1793 1.0175 1.1135 0.5341 0.8634 1.3649 0.8732 0.9408 0.7597 0.6274 2.1372 0.9667 0.8202 0.8283 1.0007 0.7140 0.9578 0.7371 0.8733 0.9828 1.2343 1.1565 2.1616 1.2167 1.2224 1.0432 1.7290 0.9055 1.8051 1.8918 1.6718 1.5589 2.0890 2.0082 2.1148 2.4316 1.5918 1.9260 2.1556 1.3332 4.5725 1.4351 3.1143 1.3266 3.8401 1.3712 1.3388 1.3789 1.3570 3.7739 1.4016 7.0909 13.4481 9.7293 10.0518 10.7996 5.5175 5.4851 5.5079 5.4585 5.9671 6.0370 6.1060 6.1234 6.1645 6.2069 6.2620 6.3288 6.3587 6.4245 6.5079 6.7711 8.2921 0.9011 1.8982 0.3914 1.4093 0.3028 2.4999 0.8540 0.7407 5.4122 1.7707 5.0325 1.3924 0.4616 2.9919 1.4915 4.5174 12.0796 16.9290 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