Gaussian 09 GINC-KIMIK2027 CBGUSER 000250515 EM64L-G09RevD.01 10-Feb-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 180.11589999999995 0 1 AuxInfo=1/0/N:13,11,14,10,8,6,7,12,4,5,9,3,2,1/CRV:8.3,12.1/rA:34OOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s2s4;s4;s1s2;s6;s8;s3s9;s10;s12;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15042.inp" -scrdir="/scratch/" chk=000250515.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000250515 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 (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 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 5 9 7 9 12 5 7 8 15 6 16 10 17 18 19 20 11 21 22 12 23 13 24 25 26 27 28 14 29 30 31 32 33 34 1.4547 1.4255 1.4463 1.4313 1.2056 1.5467 1.5378 1.5347 1.1222 1.5319 1.1155 1.5348 1.1062 1.108 1.1025 1.1049 1.5259 1.1081 1.1098 1.5578 1.106 1.5256 1.1075 1.1107 1.0961 1.0966 1.0968 1.4864 1.0955 1.0961 1.0966 1.1041 1.1039 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 5 5 5 7 7 8 1 1 1 4 4 6 5 5 5 10 10 17 2 2 2 4 4 19 4 4 4 11 11 21 1 1 1 2 2 12 6 6 6 13 13 24 8 8 8 26 26 27 3 3 9 10 10 10 29 29 30 12 12 12 32 32 33 1 2 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 9 7 8 15 8 15 15 4 6 16 6 16 16 10 17 18 17 18 18 4 19 20 19 20 20 11 21 22 21 22 22 2 12 23 12 23 23 13 24 25 24 25 25 26 27 28 27 28 28 9 14 14 29 30 31 30 31 31 32 33 34 33 34 34 115.1872 113.3136 109.5907 113.7087 106.3296 110.8495 107.24 108.8231 107.5801 111.1162 99.8871 115.1982 110.8071 111.1324 111.2584 110.8493 109.4185 109.7998 109.8856 105.4678 109.5476 109.0115 101.8567 113.1028 112.6996 109.9899 112.5357 110.4204 109.072 109.8248 109.2096 105.5285 109.8381 105.2216 111.2696 105.2878 110.8086 114.0985 111.8162 109.9618 109.3405 109.9038 110.0933 105.5335 112.0015 111.7692 111.0512 107.3757 107.1786 107.2022 118.7304 125.9234 115.3462 111.8511 111.7341 110.9995 107.5052 107.3721 107.1334 110.5314 110.4884 112.4504 105.9029 108.6303 108.5978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 5 9 9 9 7 7 7 7 7 7 8 8 8 15 15 15 5 5 5 8 8 8 15 15 15 5 5 5 7 7 7 15 15 15 1 1 1 4 4 4 16 16 16 5 5 5 17 17 17 18 18 18 4 4 4 21 21 21 22 22 22 1 1 2 2 23 23 6 6 6 24 24 24 25 25 25 3 3 3 9 9 9 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 5 5 5 9 9 9 7 7 7 9 9 9 5 5 5 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 4 6 16 2 12 23 4 19 20 1 12 23 1 6 16 1 6 16 1 6 16 2 19 20 2 19 20 2 19 20 11 21 22 11 21 22 11 21 22 10 17 18 10 17 18 10 17 18 13 24 25 13 24 25 13 24 25 26 27 28 26 27 28 26 27 28 3 14 3 14 3 14 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 -57.0363 69.9137 -172.7241 59.0234 171.8946 -64.0494 57.3903 -66.8551 176.9263 -58.1271 -170.9554 65.2166 53.1086 -71.4143 161.3539 177.7822 53.2593 -73.9725 -62.4911 172.986 45.7542 -54.4282 67.394 -167.0631 179.2554 -58.9224 66.6205 60.5909 -177.5869 -52.044 63.3512 -59.7617 -175.2913 -172.654 64.2331 -51.2965 -54.9512 -178.0641 66.4062 55.1786 -67.308 176.7888 177.8313 55.3447 -60.5585 -55.1015 -177.5881 66.5088 -175.8513 61.7681 -53.6642 -52.7613 -175.1418 69.4259 62.8109 -59.5696 -175.0019 -64.3856 56.1575 175.8228 59.0598 179.6029 -60.7318 174.3355 -65.1214 54.5439 120.8377 -59.1539 -123.1235 56.8849 -1.4078 178.6006 -59.518 61.0615 -179.4188 62.8957 -176.5249 -57.0051 178.7271 -60.6934 58.8263 122.2423 -120.8671 0.6514 -57.7668 59.1238 -179.3578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 204 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 7282 LenP2D= 24169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.17D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00229 0.00310 0.00366 0.00415 0.00426 0.00711 0.00882 0.01172 0.01876 0.02653 0.03039 0.03392 0.03531 0.03577 0.03725 0.04496 0.04759 0.04802 0.04816 0.04857 0.05059 0.05469 0.05511 0.05545 0.05567 0.05645 0.06256 0.06681 0.06998 0.07439 0.07757 0.07909 0.08319 0.08439 0.08543 0.09803 0.09930 0.11601 0.12185 0.12223 0.12402 0.12573 0.15106 0.15910 0.15967 0.16000 0.16001 0.16008 0.16029 0.16080 0.16130 0.16556 0.17255 0.19292 0.20356 0.21530 0.22004 0.22062 0.22765 0.23274 0.25433 0.26384 0.27158 0.28319 0.29037 0.29187 0.29734 0.29891 0.30301 0.31399 0.32124 0.32523 0.32667 0.32819 0.32870 0.32979 0.33006 0.33174 0.33211 0.33250 0.33299 0.33318 0.33614 0.33996 0.34049 0.34065 0.34097 0.34152 0.34172 0.34996 0.35799 0.39323 0.40224 0.42576 0.92831 RFO step: Lambda=-5.42092366D-08. 1 2 3 0.00165627 0.00000252 0.00000000 0.00000216 0.00000008 0.00000008 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 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 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 2.84162 2.75336 2.80026 2.76234 2.37283 2.94497 2.92160 2.92714 2.09636 2.91943 2.08773 2.92111 2.09449 2.09506 2.10123 2.08321 2.92057 2.09453 2.09570 2.91714 2.10122 2.91596 2.09595 2.08974 2.08915 2.09002 2.08805 2.85432 2.09166 2.09100 2.08838 2.08909 2.08962 2.07891 1.95869 1.91107 1.92230 1.99341 1.85118 1.93591 1.86068 1.89344 1.88407 1.94864 1.77866 2.02717 1.91242 1.89647 1.97277 1.94264 1.88276 1.91010 1.90030 1.85060 1.93520 1.90975 1.83346 1.94531 1.93934 1.89713 1.98671 1.92128 1.88557 1.91411 1.90019 1.85070 1.94772 1.86679 1.93537 1.88094 1.91395 1.91767 1.96245 1.90315 1.90689 1.91504 1.92191 1.85097 1.95377 1.93677 1.93505 1.87902 1.87489 1.88127 2.08691 2.17287 2.02340 1.94327 1.93893 1.94071 1.87911 1.88090 1.87800 1.90707 1.90374 1.93195 1.85891 1.93073 1.92980 -0.98650 1.26195 -2.99983 1.07940 3.13256 -1.05992 1.01470 -1.13803 3.11120 -1.06686 -3.11148 1.08468 0.92331 -1.27983 2.84679 3.11519 0.91206 -1.24451 -1.08362 2.99643 0.83986 -0.96680 1.16532 -2.99901 3.09222 -1.05885 1.06001 1.03411 -3.11696 -0.99810 1.05323 -1.10384 -3.11733 -3.04524 1.08087 -0.93262 -1.00717 3.11894 1.10545 0.92634 -1.23159 3.02829 3.09662 0.93869 -1.08461 -1.02173 3.10352 1.08022 3.11530 0.98730 -1.02849 -0.99214 -3.12015 1.14726 1.02338 -1.10462 -3.12041 -1.12317 0.97661 3.06669 1.03779 3.13757 -1.05553 3.05558 -1.12784 0.96225 2.03002 -1.10591 -2.15668 0.99058 -0.07203 3.07523 -1.04247 1.05181 -3.14022 1.07877 -3.11014 -1.01898 3.10981 -1.07910 1.01206 2.13100 -2.12649 0.00057 -1.01657 1.00913 3.13619 -0.00005 -0.00001 -0.00005 -0.00005 0.00011 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00003 0.00000 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0.00011 0.00019 0.00020 0.00014 0.00013 0.00014 0.00017 0.00012 0.00014 0.00016 0.00012 0.00013 0.00015 -0.00134 -0.00144 -0.00139 -0.00144 -0.00154 -0.00149 -0.00140 -0.00150 -0.00145 -0.00069 -0.00070 -0.00066 -0.00058 -0.00059 -0.00056 -0.00060 -0.00062 -0.00058 0.00013 0.00012 0.00012 0.00009 0.00007 0.00008 0.00009 0.00008 0.00009 0.00001 -0.00015 0.00006 -0.00009 0.00005 -0.00011 -0.00063 -0.00064 -0.00064 -0.00061 -0.00062 -0.00062 -0.00068 -0.00070 -0.00069 -0.00055 -0.00056 -0.00052 -0.00038 -0.00040 -0.00035 -0.00010 -0.00004 -0.00011 -0.00009 0.00009 -0.00006 0.00001 0.00000 0.00002 0.00008 0.00001 0.00002 -0.00002 0.00001 0.00003 -0.00001 0.00002 0.00002 -0.00001 -0.00009 0.00001 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00009 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00005 -0.00002 -0.00003 -0.00003 -0.00002 0.00001 -0.00016 0.00013 0.00008 -0.00006 0.00029 0.00009 -0.00015 -0.00006 -0.00007 0.00003 0.00007 -0.00019 0.00007 0.00000 0.00001 0.00012 0.00001 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-0.00036 -0.00040 -0.00033 0.00008 0.00005 0.00015 0.00001 -0.00012 0.00008 -0.00029 -0.00042 -0.00022 -0.00019 -0.00031 -0.00011 0.00026 0.00034 0.00019 0.00044 0.00052 0.00036 0.00037 0.00045 0.00030 0.00081 0.00081 0.00079 0.00062 0.00063 0.00060 0.00073 0.00074 0.00071 -0.00212 -0.00240 -0.00228 -0.00218 -0.00246 -0.00234 -0.00239 -0.00267 -0.00255 -0.00145 -0.00145 -0.00145 -0.00118 -0.00118 -0.00118 -0.00116 -0.00115 -0.00115 0.00032 0.00030 0.00031 0.00026 0.00024 0.00026 0.00034 0.00032 0.00034 0.00017 0.00006 0.00020 0.00009 0.00020 0.00009 -0.00090 -0.00093 -0.00091 -0.00088 -0.00092 -0.00089 -0.00096 -0.00100 -0.00097 -0.00120 -0.00127 -0.00108 -0.00108 -0.00115 -0.00096 2.84151 2.75331 2.80018 2.76227 2.37292 2.94496 2.92161 2.92715 2.09636 2.91953 2.08772 2.92112 2.09449 2.09508 2.10127 2.08321 2.92059 2.09453 2.09570 2.91713 2.10126 2.91600 2.09594 2.08971 2.08916 2.09001 2.08804 2.85443 2.09166 2.09101 2.08838 2.08911 2.08961 2.07887 1.95860 1.91103 1.92230 1.99340 1.85120 1.93568 1.86084 1.89352 1.88398 1.94891 1.77878 2.02696 1.91239 1.89646 1.97292 1.94272 1.88247 1.91018 1.90026 1.85060 1.93539 1.90974 1.83346 1.94525 1.93927 1.89708 1.98676 1.92120 1.88554 1.91413 1.90017 1.85077 1.94775 1.86684 1.93537 1.88088 1.91402 1.91758 1.96238 1.90320 1.90699 1.91505 1.92190 1.85090 1.95374 1.93676 1.93503 1.87903 1.87491 1.88130 2.08687 2.17297 2.02333 1.94326 1.93893 1.94069 1.87909 1.88094 1.87803 1.90684 1.90363 1.93196 1.85901 1.93076 1.93000 -0.98683 1.26148 -3.00014 1.07974 3.13288 -1.05968 1.01434 -1.13843 3.11086 -1.06678 -3.11144 1.08483 0.92332 -1.27994 2.84687 3.11490 0.91164 -1.24473 -1.08381 2.99611 0.83975 -0.96654 1.16566 -2.99882 3.09265 -1.05834 1.06037 1.03448 -3.11651 -0.99780 1.05404 -1.10303 -3.11654 -3.04462 1.08149 -0.93202 -1.00644 3.11968 1.10617 0.92422 -1.23399 3.02601 3.09444 0.93623 -1.08695 -1.02413 3.10086 1.07767 3.11385 0.98585 -1.02993 -0.99332 -3.12132 1.14608 1.02223 -1.10577 -3.12156 -1.12285 0.97690 3.06701 1.03805 3.13781 -1.05528 3.05591 -1.12752 0.96258 2.03019 -1.10585 -2.15648 0.99067 -0.07182 3.07533 -1.04337 1.05087 -3.14113 1.07789 -3.11106 -1.01987 3.10885 -1.08010 1.01108 2.12981 -2.12775 -0.00051 -1.01765 1.00798 3.13522 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000013 0.009276 0.001656 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.010619e-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 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 5 9 7 9 12 5 7 8 15 6 16 10 17 18 19 20 11 21 22 12 23 13 24 25 26 27 28 14 29 30 31 32 33 34 1.5037 1.457 1.4818 1.4618 1.2556 1.5584 1.546 1.549 1.1093 1.5449 1.1048 1.5458 1.1084 1.1087 1.1119 1.1024 1.5455 1.1084 1.109 1.5437 1.1119 1.5431 1.1091 1.1058 1.1055 1.106 1.1049 1.5104 1.1069 1.1065 1.1051 1.1055 1.1058 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 7 5 5 5 7 7 8 1 1 1 4 4 6 5 5 5 10 10 17 2 2 2 4 4 19 4 4 4 11 11 21 1 1 1 2 2 12 6 6 6 13 13 24 8 8 8 26 26 27 3 3 9 10 10 10 29 29 30 12 12 12 32 32 33 1 2 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 9 7 8 15 8 15 15 4 6 16 6 16 16 10 17 18 17 18 18 4 19 20 19 20 20 11 21 22 21 22 22 2 12 23 12 23 23 13 24 25 24 25 25 26 27 28 27 28 28 9 14 14 29 30 31 30 31 31 32 33 34 33 34 34 112.2247 109.496 110.1399 114.2138 106.0649 110.9193 106.6091 108.4863 107.9491 111.6487 101.9098 116.1482 109.5738 108.6596 113.0312 111.3049 107.8743 109.4408 108.8791 106.0314 110.8786 109.4208 105.0496 111.4582 111.1158 108.6975 113.8299 110.0811 108.0355 109.6705 108.873 106.037 111.5964 106.9593 110.8885 107.7699 109.6611 109.8745 112.4403 109.0424 109.2568 109.7238 110.1173 106.0527 111.9426 110.9688 110.87 107.66 107.4232 107.7888 119.5709 124.4961 115.9321 111.3413 111.0928 111.1944 107.6652 107.7679 107.6016 109.2673 109.0764 110.6928 106.5076 110.6226 110.5693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 5 5 5 9 9 9 7 7 7 7 7 7 8 8 8 15 15 15 5 5 5 8 8 8 15 15 15 5 5 5 7 7 7 15 15 15 1 1 1 4 4 4 16 16 16 5 5 5 17 17 17 18 18 18 4 4 4 21 21 21 22 22 22 1 1 2 2 23 23 6 6 6 24 24 24 25 25 25 3 3 3 9 9 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 5 5 5 9 9 9 7 7 7 9 9 9 5 5 5 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 4 6 16 2 12 23 4 19 20 1 12 23 1 6 16 1 6 16 1 6 16 2 19 20 2 19 20 2 19 20 11 21 22 11 21 22 11 21 22 10 17 18 10 17 18 10 17 18 13 24 25 13 24 25 13 24 25 26 27 28 26 27 28 26 27 28 3 14 3 14 3 14 29 30 31 29 30 31 29 30 31 32 33 34 32 33 -56.5225 72.3043 -171.8778 61.8449 179.4825 -60.7289 58.1378 -65.2041 178.2585 -61.1264 -178.2748 62.1477 52.9018 -73.3286 163.109 178.4873 52.2569 -71.3054 -62.0869 171.6827 48.1204 -55.3937 66.7676 -171.8305 177.1709 -60.6677 60.7341 59.2499 -178.5887 -57.1869 60.3458 -63.2455 -178.6098 -174.4796 61.929 -53.4353 -57.7065 178.7021 63.3378 53.0753 -70.565 173.5082 177.4234 53.7831 -62.1437 -58.5409 177.8188 61.892 178.4937 56.568 -58.9279 -56.8455 -178.7712 65.7329 58.6355 -63.2902 -178.7861 -64.3526 55.9554 175.7085 59.4613 179.7693 -60.4776 175.0717 -64.6203 55.1328 116.3113 -63.364 -123.5688 56.7559 -4.1268 176.1979 -59.7291 60.2641 -179.9212 61.8089 -178.1979 -58.3832 178.1788 -61.828 57.9867 122.0974 -121.8386 0.0329 -58.2452 57.8187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11589999999995 AuxInfo=1/0/N:13,11,14,10,8,6,7,12,4,5,9,3,2,1/CRV:8.3,12.1/rA:34OOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s2s4;s4;s1s2;s6;s8;s3s9;s10;s12;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337789 0.000000 3.287576 3.307945 0.000000 2.422357 2.438199 5.208961 0.000000 1.454715 2.850170 4.623106 1.546739 0.000000 2.463415 3.659604 5.046133 2.599333 1.531859 0.000000 2.805092 1.446310 4.618939 1.537757 2.520342 3.179428 0.000000 3.816898 3.797085 6.666832 1.534700 2.580046 3.081472 2.529805 0.000000 1.425463 1.431277 2.384455 2.856882 2.431693 3.044472 2.403930 4.285406 0.000000 2.914697 4.651796 5.047967 3.943459 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0.83726 0.06897 0.09714 0.06933 1.17422 0.81434 0.72561 0.67612 0.91406 0.91161 0.89544 0.21055 0.20631 0.18231 1.17414 0.81430 0.72865 0.68983 0.93970 0.92851 0.89429 0.22752 0.21039 0.16940 0.50877 0.25989 0.51579 0.23677 0.51608 0.27562 0.51320 0.26581 0.51804 0.28149 0.51576 0.24913 0.51516 0.27310 0.51343 0.28266 0.51716 0.24425 0.51447 0.28843 0.51030 0.25718 0.51625 0.25995 0.51389 0.26479 0.51418 0.26142 0.51546 0.27490 0.51488 0.27014 0.51466 0.25987 0.50020 0.23347 0.50040 0.23558 0.50817 0.24308 -4.3117 1.9471 0.8662 4.8096 -93.8642 -87.7326 -85.7501 4.9390 6.0108 -0.5701 -4.7486 1.3830 3.3655 4.9390 6.0108 -0.5701 -3.8385 90.9504 23.9902 -5.1227 52.2382 33.9646 9.1260 28.9232 11.0036 -3.4790 -2586.3957 -1532.3022 -509.3819 105.8583 93.7766 30.1989 -183.4510 5.4048 -171.9441 -723.5306 -512.8168 -354.1043 -83.8013 6.9329 6.4000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:13,11,14,10,8,6,7,12,4,5,9,3,2,1/CRV:8.3,12.1/rA:34OOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s2s4;s4;s1s2;s6;s8;s3s9;s10;s12;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.414019 0.000000 3.344207 3.408946 0.000000 2.476724 2.493803 5.289105 0.000000 1.503720 2.927905 4.662507 1.558409 0.000000 2.522286 3.783054 4.993068 2.633888 1.544898 0.000000 2.858670 1.481836 4.668960 1.546045 2.545202 3.249102 0.000000 3.891376 3.861899 6.730512 1.548973 2.609228 3.127846 2.549451 0.000000 1.457016 1.461768 2.423372 2.870152 2.457941 3.097262 2.403837 4.313624 0.000000 2.983619 4.786697 4.970785 4.000273 2.577741 1.545784 4.599457 4.592920 3.702249 0.000000 4.523698 5.081308 7.701412 2.592738 3.152926 3.692838 3.946693 1.545499 5.328300 4.886614 0.000000 2.412048 2.428387 1.255648 4.269747 3.789371 4.452316 3.756297 5.776189 1.543682 4.688363 6.707949 0.000000 4.437532 5.948253 5.904151 5.200944 3.951311 2.567386 5.644534 5.522644 4.901620 1.543060 5.823176 5.858130 0.000000 3.000452 2.955325 2.450782 4.671876 4.395847 5.420535 4.328998 6.217073 2.589143 5.715550 7.001415 1.510439 7.042074 0.000000 2.679245 2.694444 5.513164 1.109347 2.148512 3.531069 2.145086 2.172481 3.212336 4.724815 2.809379 4.355078 6.058344 4.383958 0.000000 2.041418 3.828595 5.355641 2.191524 1.104777 2.167807 3.483924 2.951239 3.329529 2.798348 2.926739 4.449416 4.223690 4.820726 2.394982 0.000000 2.884615 3.483840 4.698988 2.873364 2.204411 1.108358 2.939313 3.376836 2.906977 2.181371 4.299380 4.297248 2.786489 5.449600 3.891885 3.101114 0.000000 3.456953 4.554618 6.089817 2.881993 2.160377 1.108658 3.711152 2.791390 4.093701 2.174308 3.109665 5.507352 2.791922 6.398211 3.804257 2.485919 1.770953 0.000000 3.309255 2.127894 4.777119 2.210065 2.866042 3.003220 1.111923 2.824323 2.694297 4.360669 4.297401 4.105606 5.144232 4.980672 3.090801 3.912775 2.359132 3.419556 0.000000 3.828911 2.063837 5.433180 2.198524 3.510871 4.273502 1.102389 2.815575 3.324732 5.674530 4.230837 4.490745 6.688809 4.844248 2.472181 4.330211 3.949647 4.593184 1.799314 0.000000 4.233837 4.192814 6.843763 2.192438 2.893079 2.832228 2.812913 1.108378 4.509379 4.319218 2.184101 6.043204 4.974558 6.719169 3.095929 3.397655 2.874301 2.311085 2.633013 3.193668 0.000000 4.642263 4.083354 7.256577 2.166303 3.540790 4.142435 2.712547 1.108994 4.857789 5.643425 2.174226 6.260988 6.548199 6.587226 2.501817 3.922359 4.224518 3.844920 3.071318 2.519790 1.771303 0.000000 2.124746 2.113495 2.542943 3.268860 2.733134 2.772930 2.666810 4.488706 1.111920 3.307644 5.587978 2.187778 4.236052 3.527187 3.902513 3.720454 2.262659 3.789066 2.475386 3.654127 4.406764 5.091446 0.000000 3.260303 5.364665 5.599877 4.275844 2.790808 2.176780 5.166804 4.796184 4.307521 1.109129 4.746932 5.207261 2.183205 6.014137 4.824138 2.554550 3.092792 2.519422 5.105605 6.203361 4.681375 5.889203 4.146196 0.000000 2.617919 4.482708 4.022618 4.265101 2.811392 2.177123 4.643124 5.162094 3.184596 1.105843 5.598579 3.881651 2.185799 4.965799 4.882626 3.136877 2.545779 3.086987 4.472299 5.744135 4.993448 6.148119 2.812727 1.769569 0.000000 4.300055 5.346298 7.547947 2.912165 2.885557 3.197939 4.350817 2.210814 5.288488 4.144285 1.105533 6.637360 5.042173 7.022873 3.240477 2.438737 4.006547 2.531744 4.597432 4.865511 2.547558 3.109176 5.471411 3.853996 4.947332 0.000000 4.625271 5.193595 7.849089 2.832988 3.471168 4.363990 4.236412 2.198900 5.517506 5.470487 1.105990 6.757036 6.576088 6.808457 2.597081 3.058864 5.031361 3.966219 4.826365 4.409501 3.109333 2.555153 5.977413 5.213996 6.057997 1.785294 0.000000 5.589856 5.995842 8.711657 3.545450 4.179180 4.498106 4.738938 2.196861 6.321998 5.686024 1.104946 7.742196 6.430807 8.065629 3.800048 3.983091 5.018787 3.729998 4.968332 4.884843 2.537652 2.491700 6.498561 5.552258 6.492528 1.781753 1.786286 0.000000 5.061096 6.499960 6.874875 5.372234 4.269933 2.837266 5.959861 5.381938 5.614788 2.202111 5.514601 6.719848 1.106859 7.846889 6.262665 4.435155 3.144515 2.607844 5.432544 6.935127 4.738578 6.405801 4.987414 2.553273 3.113256 4.690387 6.361452 5.959879 0.000000 4.669548 5.787223 5.651314 5.364747 4.284080 2.837516 5.508795 5.714840 4.799540 2.198709 6.270649 5.743992 1.106510 7.068042 6.309440 4.797984 2.602791 3.164634 4.837317 6.525000 5.051260 6.648426 3.937834 3.110053 2.553762 5.632454 7.077451 6.853593 1.786845 0.000000 5.055928 6.752710 6.225565 6.133415 4.769711 3.530094 6.598900 6.535558 5.571631 2.198947 6.733297 6.316103 1.105126 7.476752 6.912741 4.913675 3.805224 3.805434 6.145662 7.668271 6.043840 7.582960 4.939236 2.528223 2.530142 5.874136 7.421477 7.357759 1.786897 1.784721 0.000000 3.392782 2.606504 3.161797 4.474141 4.577792 5.714173 3.964395 5.965579 2.827607 6.271428 6.843843 2.146050 7.606802 1.105498 4.079222 5.067925 5.671246 6.607913 4.733850 4.244313 6.540398 6.154859 3.813484 6.605169 5.645919 7.039249 6.596257 7.860410 8.329433 7.584520 8.160577 0.000000 2.656048 3.298081 3.158461 4.417681 4.007277 5.177202 4.452754 5.934440 2.821472 5.404037 6.494565 2.143811 6.837376 1.105782 3.994175 4.192900 5.430404 6.092238 5.199776 5.024072 6.532616 6.388037 3.840308 5.506498 4.731962 6.444191 6.205103 7.584773 7.582786 7.035395 7.239409 1.771884 0.000000 3.976471 3.955305 2.610314 5.769476 5.424674 6.368723 5.376504 7.315698 3.531350 6.503775 8.083183 2.160089 7.770192 1.100111 5.470724 5.808386 6.372126 7.383343 5.972255 5.858407 7.799217 7.679628 4.339031 6.791518 5.647243 8.071634 7.866808 9.153687 8.645624 7.770418 8.096548 1.813579 1.813228 0.000000 0.7673089 0.4780559 0.3374057 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= 176 177 177 177 177 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 7259 LenP2D= 24020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.22D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 177 177 177 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -655.608019271431 -655.733451864072 -0.125432592642 -655.882106724304 -0.148654860231 -655.297642276675 0.584464447629 -655.890823128751 -0.593180852077 -655.955480137627 -0.064657008876 -655.955898591012 -0.000418453385 -655.955970531572 -0.000071940560 -655.955974764715 -0.000004233143 -655.956138707686 -0.000163942971 -655.956139653440 -0.000000945754 -655.956139509269 0.000000144172 -655.956139726948 -0.000000217679 -655.956139738924 -0.000000011976 -655.956139739831 -0.000000000907 -655.956139739902 -0.000000000071 -655.956139739926 -0.000000000024 -655.956139740 17 6.533922028322e+02 -3.516016982728e+03 1.214035668597e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.69633676e+00 7.66060089e-01 3.40772283e-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 8 8 8 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 0.012381221 -0.017006316 0.016156297 0.022103035 0.010626963 -0.006373006 0.046252160 -0.048862146 -0.038950884 -0.002193813 0.008676993 0.004721369 -0.010656306 0.003819463 0.008226766 -0.004530851 -0.000940536 0.002018156 0.000909563 0.008030673 0.002726352 -0.000522223 0.004730481 -0.004451839 0.006799180 0.004637786 0.007629114 0.004853637 -0.001920175 0.001175640 -0.006441621 0.000417602 0.002306236 -0.046527902 0.033045028 0.017590011 -0.000333452 -0.006011922 -0.000415134 0.005639143 0.010622254 0.016797829 -0.002409458 -0.002437626 -0.006962245 -0.005858402 0.002899761 -0.008089504 0.000794523 -0.000375285 -0.001017664 0.000105825 -0.001187844 0.001205283 -0.006079392 0.000053664 -0.004248016 -0.008534339 -0.000200710 -0.001152181 0.000401323 0.000133264 -0.000184981 0.000946437 -0.000301685 0.000435946 0.004074832 -0.003363740 -0.003982128 -0.001047371 0.001100350 0.000876424 -0.002639133 0.000950266 -0.000647105 -0.000765226 -0.006025197 0.001090230 0.003543386 0.002695168 0.004334232 -0.005400727 0.001946925 -0.000554674 -0.007131372 0.001738771 -0.000443076 0.003236510 0.002060557 -0.005569562 0.000407157 -0.005961284 0.000719068 -0.001788541 0.000187602 -0.001751004 -0.002315558 -0.000779146 -0.000843609 0.002727756 -0.002999961 -0.002372341 0.048862146 0.011158112 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -655.968364810345 -655.968387895335 -0.000023084990 -655.968387641373 0.000000253962 -655.968387950238 -0.000000308865 -655.968387958010 -0.000000007772 -655.968387959775 -0.000000001766 -655.968387959859 -0.000000000084 -655.968387959841 0.000000000018 -655.968387960 8 6.526968537097e+02 -3.485436529827e+03 1.199195330050e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13242 0.85930 0.94492 0.93104 0.97343 1.29143 1.13675 0.22221 0.46210 0.32104 1.13242 0.85929 0.94766 0.91622 1.05479 1.01213 1.33643 0.31721 0.21281 0.46376 1.13256 0.85912 0.98023 0.86711 1.24794 0.99273 1.11912 0.37785 0.29080 0.33224 1.17431 0.81408 0.72343 0.56778 0.87112 0.86152 0.89291 0.01825 0.04913 0.07800 1.17450 0.81391 0.74183 0.59138 0.69185 0.88869 0.94248 0.02596 0.03645 0.19406 1.17428 0.81422 0.72396 0.62007 0.90492 0.87078 0.89110 0.20619 0.06960 0.15030 1.17442 0.81405 0.74290 0.63929 0.71928 0.94073 0.91962 0.07179 0.22057 0.13950 1.17429 0.81426 0.72114 0.64297 0.85391 0.91421 0.88942 0.07674 0.18301 0.13937 1.17456 0.81389 0.76194 0.57480 0.87900 0.74824 0.86404 0.06325 0.03752 0.13057 1.17429 0.81427 0.72290 0.61656 0.92235 0.84351 0.89034 0.17358 0.05819 0.12666 1.17425 0.81437 0.72367 0.69219 0.90024 0.91847 0.88548 0.19329 0.22927 0.17248 1.17470 0.81381 0.80161 0.35162 0.87271 0.74020 0.81765 0.08244 0.09843 0.07491 1.17426 0.81436 0.72416 0.68707 0.90426 0.90491 0.89171 0.20493 0.20411 0.18660 1.17418 0.81430 0.72892 0.69525 0.93148 0.92764 0.88719 0.21486 0.20751 0.16799 0.51323 0.25104 0.51938 0.23749 0.51481 0.27899 0.51278 0.27347 0.51341 0.29266 0.51622 0.24942 0.51444 0.27470 0.51344 0.28534 0.51390 0.25686 0.51370 0.29365 0.51221 0.25489 0.51257 0.26887 0.51014 0.27112 0.51060 0.26692 0.51101 0.28385 0.51078 0.27740 0.51098 0.26587 0.49984 0.23783 0.49991 0.24005 0.50666 0.24606 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 O O O 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 -0.274639 -0.252719 -0.199701 -0.050513 -0.101126 -0.425412 -0.382167 -0.409294 -0.047809 -0.342636 -0.703705 0.171909 -0.696373 -0.749317 0.235722 0.243130 0.206202 0.213756 0.193933 0.234362 0.210859 0.201225 0.229238 0.192655 0.232896 0.218555 0.218741 0.222477 0.205136 0.211818 0.223153 0.262329 0.260038 0.247276 0.00000 -1.74990832e+00 8.12292810e-01 3.44482731e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4478 2.0646 0.8756 4.9812 -92.3236 -88.1613 -86.5440 4.4630 6.1205 -1.0989 -3.3140 0.8483 2.4657 4.4630 6.1205 -1.0989 -0.1399 89.3245 21.3539 -9.1018 51.3090 35.4946 6.8197 29.3270 10.6499 -5.2754 -2676.1360 -1571.7450 -484.3421 103.3157 96.9347 35.8149 -176.6221 3.3933 -165.6965 -755.8521 -535.9282 -358.6341 -87.2741 9.5743 9.9179 0 -655.968388 9.132E-9 2.617E-5 -2.4638553,0.6306894,1.8331659,3.3181658,4.5504065,-0.8170079 C01 [X(C11H20O3)] -1.7499083 0.8122928 0.3444827 @ -0.000041197 0.000043537 -0.000009230 -0.000030395 -0.000036666 -0.000005251 0.000036205 -0.000077854 -0.000067523 0.000004593 -0.000015318 0.000000328 0.000079324 -0.000021325 0.000012175 -0.000027957 0.000002262 -0.000053229 0.000052925 -0.000019054 0.000023603 0.000013996 0.000016856 -0.000029570 -0.000003227 0.000014598 0.000016201 0.000014712 0.000001979 0.000030929 -0.000019374 0.000011576 0.000011322 -0.000077334 0.000067380 0.000045892 -0.000018130 -0.000017333 -0.000017735 0.000063454 0.000001363 0.000100244 0.000001779 -0.000002816 0.000009831 -0.000019376 0.000006417 0.000001624 -0.000003460 0.000001153 0.000009266 0.000001511 0.000012638 0.000008275 0.000003015 -0.000004521 -0.000008632 0.000012586 -0.000002520 -0.000004688 0.000007698 -0.000002573 -0.000005012 0.000015499 0.000005884 0.000002991 0.000006561 -0.000014689 0.000004816 -0.000011861 0.000005751 -0.000004494 -0.000015362 -0.000001665 -0.000003640 0.000003987 0.000017098 -0.000009025 0.000002911 0.000008096 -0.000016053 0.000014445 0.000010898 -0.000013834 -0.000000324 0.000009986 -0.000001917 -0.000008776 0.000003820 0.000006752 -0.000010970 0.000013863 0.000003974 -0.000002609 -0.000012359 -0.000019512 -0.000021143 -0.000012637 -0.000012595 -0.000023709 -0.000013824 -0.000006286 180.11589999999995 AuxInfo=1/0/N:13,11,14,10,8,6,7,12,4,5,9,3,2,1/CRV:8.3,12.1/rA:34OOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s2s4;s4;s1s2;s6;s8;s3s9;s10;s12;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000250515 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:13,11,14,10,8,6,7,12,4,5,9,3,2,1/CRV:8.3,12.1/rA:34OOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s2s4;s4;s1s2;s6;s8;s3s9;s10;s12;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15647.inp" -scrdir="/scratch/" chk=000250515-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000250515 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 (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| 0.000443 0.000082 0.060032 0.016867 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.025036e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 977.5759726495 180 416 180 55 55 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 34 34 34 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 0 180.11589999999995 AuxInfo=1/0/N:13,11,14,10,8,6,7,12,4,5,9,3,2,1/CRV:8.3,12.1/rA:34OOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s2s4;s4;s1s2;s6;s8;s3s9;s10;s12;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.414018 0.000000 3.344207 3.408947 0.000000 2.476724 2.493803 5.289106 0.000000 1.503720 2.927905 4.662508 1.558409 0.000000 2.522286 3.783054 4.993069 2.633888 1.544898 0.000000 2.858669 1.481835 4.668960 1.546045 2.545201 3.249102 0.000000 3.891376 3.861898 6.730512 1.548973 2.609228 3.127846 2.549450 0.000000 1.457016 1.461768 2.423373 2.870153 2.457941 3.097262 2.403837 4.313624 0.000000 2.983619 4.786697 4.970785 4.000273 2.577741 1.545784 4.599457 4.592920 3.702248 0.000000 4.523699 5.081308 7.701413 2.592738 3.152926 3.692838 3.946693 1.545499 5.328300 4.886614 0.000000 2.412048 2.428387 1.255649 4.269747 3.789370 4.452316 3.756295 5.776189 1.543682 4.688363 6.707949 0.000000 4.437532 5.948253 5.904151 5.200944 3.951311 2.567386 5.644534 5.522643 4.901620 1.543060 5.823176 5.858130 0.000000 3.000452 2.955325 2.450783 4.671877 4.395847 5.420535 4.328997 6.217073 2.589143 5.715550 7.001415 1.510439 7.042073 0.000000 2.679245 2.694443 5.513165 1.109347 2.148512 3.531068 2.145086 2.172480 3.212335 4.724814 2.809379 4.355078 6.058343 4.383958 0.000000 2.041419 3.828595 5.355642 2.191524 1.104778 2.167807 3.483924 2.951239 3.329530 2.798348 2.926738 4.449416 4.223689 4.820726 2.394981 0.000000 2.884615 3.483840 4.698989 2.873365 2.204411 1.108358 2.939313 3.376836 2.906977 2.181370 4.299381 4.297247 2.786489 5.449600 3.891885 3.101114 0.000000 3.456953 4.554618 6.089817 2.881993 2.160377 1.108657 3.711152 2.791390 4.093700 2.174308 3.109665 5.507352 2.791922 6.398211 3.804256 2.485919 1.770953 0.000000 3.309255 2.127895 4.777119 2.210065 2.866042 3.003219 1.111923 2.824322 2.694297 4.360668 4.297401 4.105606 5.144232 4.980672 3.090800 3.912774 2.359131 3.419555 0.000000 3.828910 2.063837 5.433181 2.198523 3.510871 4.273501 1.102389 2.815574 3.324732 5.674529 4.230837 4.490745 6.688808 4.844248 2.472180 4.330210 3.949647 4.593184 1.799314 0.000000 4.233837 4.192813 6.843763 2.192437 2.893079 2.832228 2.812912 1.108378 4.509378 4.319218 2.184101 6.043203 4.974558 6.719169 3.095928 3.397655 2.874301 2.311085 2.633013 3.193667 0.000000 4.642263 4.083354 7.256578 2.166303 3.540790 4.142434 2.712547 1.108994 4.857789 5.643425 2.174227 6.260988 6.548198 6.587226 2.501818 3.922359 4.224518 3.844920 3.071318 2.519790 1.771303 0.000000 2.124746 2.113495 2.542943 3.268861 2.733134 2.772931 2.666809 4.488706 1.111919 3.307644 5.587978 2.187777 4.236052 3.527186 3.902513 3.720455 2.262659 3.789065 2.475386 3.654127 4.406764 5.091446 0.000000 3.260304 5.364666 5.599877 4.275844 2.790808 2.176780 5.166804 4.796184 4.307521 1.109130 4.746933 5.207261 2.183205 6.014137 4.824138 2.554551 3.092792 2.519422 5.105605 6.203361 4.681376 5.889204 4.146197 0.000000 2.617919 4.482709 4.022619 4.265101 2.811392 2.177123 4.643124 5.162093 3.184596 1.105842 5.598579 3.881652 2.185799 4.965799 4.882625 3.136877 2.545779 3.086986 4.472299 5.744135 4.993448 6.148119 2.812727 1.769569 0.000000 4.300056 5.346298 7.547948 2.912164 2.885557 3.197938 4.350816 2.210814 5.288488 4.144285 1.105533 6.637360 5.042173 7.022872 3.240476 2.438736 4.006547 2.531744 4.597431 4.865510 2.547558 3.109176 5.471411 3.853996 4.947331 0.000000 4.625271 5.193595 7.849090 2.832988 3.471168 4.363990 4.236412 2.198900 5.517506 5.470487 1.105990 6.757036 6.576088 6.808457 2.597081 3.058864 5.031362 3.966219 4.826364 4.409501 3.109334 2.555153 5.977413 5.213996 6.057997 1.785295 0.000000 5.589856 5.995842 8.711657 3.545449 4.179179 4.498105 4.738938 2.196861 6.321998 5.686024 1.104945 7.742195 6.430806 8.065629 3.800048 3.983090 5.018787 3.729998 4.968331 4.884842 2.537653 2.491700 6.498561 5.552258 6.492527 1.781752 1.786286 0.000000 5.061097 6.499960 6.874876 5.372234 4.269932 2.837266 5.959860 5.381938 5.614788 2.202112 5.514600 6.719848 1.106860 7.846889 6.262664 4.435155 3.144516 2.607844 5.432543 6.935127 4.738578 6.405800 4.987415 2.553273 3.113256 4.690387 6.361453 5.959879 0.000000 4.669548 5.787223 5.651313 5.364747 4.284080 2.837516 5.508794 5.714840 4.799540 2.198709 6.270649 5.743991 1.106510 7.068041 6.309439 4.797984 2.602791 3.164634 4.837317 6.525000 5.051259 6.648426 3.937834 3.110053 2.553762 5.632454 7.077451 6.853593 1.786845 0.000000 5.055928 6.752710 6.225565 6.133415 4.769710 3.530094 6.598900 6.535558 5.571630 2.198947 6.733297 6.316103 1.105126 7.476751 6.912741 4.913675 3.805224 3.805433 6.145662 7.668270 6.043840 7.582960 4.939236 2.528223 2.530142 5.874135 7.421477 7.357759 1.786898 1.784721 0.000000 3.392782 2.606504 3.161798 4.474141 4.577793 5.714173 3.964394 5.965578 2.827607 6.271428 6.843843 2.146050 7.606802 1.105498 4.079222 5.067925 5.671246 6.607912 4.733850 4.244313 6.540397 6.154859 3.813483 6.605170 5.645919 7.039249 6.596257 7.860409 8.329433 7.584520 8.160577 0.000000 2.656047 3.298081 3.158462 4.417681 4.007277 5.177202 4.452753 5.934440 2.821472 5.404037 6.494565 2.143811 6.837375 1.105782 3.994175 4.192900 5.430404 6.092238 5.199776 5.024072 6.532616 6.388038 3.840307 5.506499 4.731962 6.444191 6.205103 7.584773 7.582786 7.035394 7.239408 1.771884 0.000000 3.976470 3.955305 2.610315 5.769476 5.424674 6.368723 5.376503 7.315697 3.531350 6.503774 8.083183 2.160090 7.770192 1.100111 5.470724 5.808386 6.372126 7.383342 5.972255 5.858407 7.799216 7.679628 4.339031 6.791518 5.647243 8.071633 7.866807 9.153686 8.645624 7.770418 8.096547 1.813579 1.813227 0.000000 C11H20O3 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 0 180.11589999999995 AuxInfo=1/0/N:13,11,14,10,8,6,7,12,4,5,9,3,2,1/CRV:8.3,12.1/rA:34OOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s2s4;s4;s1s2;s6;s8;s3s9;s10;s12;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7673090 0.4780559 0.3374057 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= 7750 NPrTT= 38580 LenC2= 7259 LenP2D= 24020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.22D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -655.633788350154 -655.750806156766 -0.117017806613 -655.861660834045 -0.110854677279 -655.139625275400 0.722035558645 -655.892759567659 -0.753134292259 -655.967402900683 -0.074643333024 -655.968265351882 -0.000862451198 -655.968410581108 -0.000145229226 -655.968421706253 -0.000011125145 -655.968355135543 0.000066570710 -655.968355131535 0.000000004008 -655.968355347216 -0.000000215681 -655.968355501398 -0.000000154182 -655.968355515862 -0.000000014464 -655.968355516386 -0.000000000524 -655.968355516410 -0.000000000024 -655.968355516407 0.000000000003 -655.968355516 17 6.526970129253e+02 -3.485437027853e+03 1.199195686761e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773257. IVT= 118282 IEndB= 118282 NGot= 939524096 MDV= 806715620 LenX= 806715620 LenY= 806682779 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= 16290 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664860. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.88D-15 1.00D-09 XBig12= 1.19D+02 3.32D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.88D-15 1.00D-09 XBig12= 3.74D+01 1.37D+00. 102 vectors produced by pass 2 Test12= 6.88D-15 1.00D-09 XBig12= 5.51D-02 2.51D-02. 102 vectors produced by pass 3 Test12= 6.88D-15 1.00D-09 XBig12= 9.67D-06 2.48D-04. 46 vectors produced by pass 4 Test12= 6.88D-15 1.00D-09 XBig12= 5.12D-10 2.26D-06. 3 vectors produced by pass 5 Test12= 6.88D-15 1.00D-09 XBig12= 3.29D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 457 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.909 -6.118 129.198 0.539 -2.698 105.222 206.112 -15.824 202.576 5.774 -8.769 184.262 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1905.700S 2018-02-10T12:33:34.000+01:00 -18.77691 -18.77469 -18.76280 -9.99800 -9.99377 -9.95913 -9.95356 -9.91626 -9.91033 -9.90259 -9.89673 -9.89341 -9.89095 -9.88383 -0.98082 -0.95451 -0.91365 -0.75845 -0.71457 -0.69370 -0.66676 -0.64500 -0.62099 -0.59317 -0.55714 -0.53202 -0.51007 -0.49342 -0.45237 -0.44746 -0.43589 -0.41068 -0.40853 -0.40548 -0.39297 -0.38290 -0.38080 -0.36585 -0.36434 -0.35545 -0.34875 -0.34358 -0.33459 -0.32988 -0.31382 -0.31292 -0.31196 -0.29920 -0.28978 -0.28591 -0.28398 -0.27020 -0.22634 -0.21918 -0.20418 -0.07438 0.04557 0.05759 0.06967 0.07115 0.07697 0.10034 0.10532 0.11366 0.12099 0.12283 0.12762 0.13322 0.14027 0.14495 0.14608 0.15224 0.15638 0.16257 0.16738 0.17237 0.17760 0.18037 0.18484 0.19078 0.19507 0.20146 0.20839 0.21182 0.21258 0.22596 0.22666 0.23028 0.25362 0.25981 0.26723 0.27018 0.27173 0.27788 0.28390 0.29628 0.30506 0.31064 0.31954 0.32504 0.34161 0.35316 0.36226 0.37801 0.39161 0.40067 0.40686 0.41328 0.42813 0.43233 0.43898 0.46428 0.46910 0.47562 0.48895 0.51200 0.52045 0.54247 0.54884 0.57445 0.58764 0.62606 0.66703 0.67926 0.70110 0.71658 0.82126 0.82620 0.83622 0.86430 0.87845 0.89191 0.90106 0.90476 0.91642 0.94306 0.95797 0.98278 1.00313 1.01954 1.02341 1.04114 1.05953 1.06834 1.07447 1.08482 1.09618 1.10166 1.10893 1.12300 1.13018 1.14641 1.15847 1.17630 1.19700 1.23261 1.24444 1.28585 1.29408 1.31571 1.34236 1.44141 1.50010 1.64072 1.75520 1.80575 22.40536 22.47611 22.52887 22.55594 22.58416 22.59974 22.62423 22.63811 22.64890 22.67535 22.67688 41.52192 41.54030 41.56387 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 O O O 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 -0.274668 -0.252745 -0.199691 -0.049966 -0.101337 -0.425661 -0.382360 -0.409202 -0.047661 -0.342585 -0.703807 0.171724 -0.696373 -0.749208 0.235587 0.243114 0.206287 0.213819 0.193983 0.234368 0.210846 0.201188 0.229322 0.192661 0.232883 0.218551 0.218738 0.222492 0.205133 0.211821 0.223162 0.262305 0.260019 0.247261 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 O O O C C C C C C C C C C C -0.274668 -0.252745 -0.199691 0.185622 0.141777 -0.005554 0.045991 0.002831 0.181661 0.082960 -0.044027 0.171724 -0.056258 0.020377 0.00000 1.81396126e+00 -7.31123362e-01 1.24088673e-01 1.40908756e+02 -6.11766546e+00 1.29197503e+02 5.38578828e-01 -2.69791406e+00 1.05221942e+02 -13.4577 -5.7822 -0.0012 -0.0011 -0.0008 8.4682 36.6829 49.7111 58.1629 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.6193 49.5894 58.1134 64.6357 102.6864 109.9681 130.6050 149.1669 162.3653 191.0974 205.8741 232.3636 240.5134 256.1517 284.3677 330.9956 347.8438 406.8950 434.6961 485.7703 495.8065 546.1674 561.0169 576.0977 626.8771 739.6237 765.5836 803.9422 822.1775 866.4325 875.4090 888.8699 909.6570 921.4143 931.9785 976.2944 1000.2146 1018.4284 1020.0639 1029.6777 1037.1195 1058.6010 1068.5139 1106.5925 1127.1631 1141.9131 1176.9283 1204.1197 1226.5711 1248.3803 1251.1803 1263.0169 1280.9097 1292.3472 1302.6847 1311.3382 1327.9581 1330.1690 1344.9012 1353.1269 1355.5434 1365.1660 1367.8188 1391.5258 1391.9108 1435.3983 1445.3883 1460.4266 1467.3267 1474.6392 1476.1549 1478.6855 1479.2656 1486.0541 1487.9632 1654.7306 2953.5887 2958.8428 2970.6863 2971.8517 2974.4921 2978.2604 2981.3556 2985.8229 2991.9341 3014.2020 3022.2339 3034.1344 3045.2080 3070.8276 3072.2866 3074.3883 3076.6103 3077.6790 3078.5122 3132.6728 4.2609 3.5041 3.3860 1.6597 2.8745 3.2707 1.1132 2.3525 2.8425 2.5800 1.8822 1.3985 1.6113 2.4682 2.8377 3.2547 3.9307 3.6564 4.4163 2.9714 3.5189 2.9126 3.0365 3.6754 3.2957 1.2418 1.3949 1.8892 3.0530 3.4808 2.9555 1.6728 1.8416 4.0352 2.1124 2.0646 2.6292 1.7141 2.0907 2.0027 2.2033 2.3343 2.4459 2.2409 2.1477 2.1891 2.5382 1.2251 1.3726 1.6791 1.6419 1.2300 1.1642 1.1117 1.3341 1.1596 1.6417 1.3160 1.3915 1.5354 1.3126 1.3125 1.4056 1.2151 1.2079 1.0490 1.0757 1.0800 1.0820 1.0513 1.0590 1.0429 1.0468 1.0725 1.0793 8.2840 1.0676 1.0818 1.0477 1.0517 1.0602 1.0365 1.0635 1.0822 1.0358 1.0944 1.0990 1.0897 1.0985 1.1009 1.1004 1.0988 1.0951 1.0992 1.0974 1.1021 0.0034 0.0051 0.0067 0.0041 0.0179 0.0233 0.0112 0.0308 0.0442 0.0555 0.0470 0.0445 0.0549 0.0954 0.1352 0.2101 0.2802 0.3567 0.4917 0.4131 0.5097 0.5119 0.5631 0.7187 0.7631 0.4002 0.4817 0.7194 1.2159 1.5396 1.3345 0.7787 0.8978 2.0185 1.0810 1.1594 1.5497 1.0475 1.2817 1.2510 1.3963 1.5413 1.6453 1.6168 1.6077 1.6818 2.0715 1.0466 1.2167 1.5418 1.5144 1.1561 1.1254 1.0939 1.3338 1.1748 1.7058 1.3719 1.4829 1.6563 1.4210 1.4412 1.5494 1.3863 1.3789 1.2735 1.3241 1.3572 1.3725 1.3470 1.3596 1.3436 1.3496 1.3954 1.4080 13.3642 5.4871 5.5802 5.4474 5.4725 5.5267 5.4168 5.5697 5.6843 5.4627 5.8583 5.9143 5.9105 6.0016 6.1164 6.1197 6.1189 6.1071 6.1342 6.1278 6.3724 5.2268 0.9324 1.1317 0.1154 0.4638 0.7394 0.2638 0.6975 2.0135 2.4960 0.4905 1.1384 1.7651 0.6417 3.3127 1.2408 7.6620 1.1333 9.9076 2.5064 10.2454 6.7082 4.0672 4.6760 13.9062 6.3450 8.0332 12.1635 9.6710 62.2943 70.9153 1.1399 15.8735 35.5548 5.0435 15.5167 9.4449 26.0118 32.1855 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