Gaussian 09 GINC-KIMIK2062 CBGUSER 000015297 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 124.09570000000001 0 1 AuxInfo=1/0/N:10,8,9,7,6,4,3,5,2,1/E:(2,3)/rA:30OCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2;s2;s5;s5;s6;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17219.inp" -scrdir="/scratch/" chk=000015297.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000015297 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 16 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 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 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 30 3 6 7 4 11 12 5 13 14 8 9 15 10 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.4348 0.9725 1.5453 1.5434 1.5346 1.5368 1.0965 1.0956 1.5413 1.0961 1.097 1.5308 1.5294 1.0974 1.5216 1.0964 1.0987 1.096 1.0963 1.0942 1.0953 1.0939 1.0961 1.095 1.0953 1.0951 1.0951 1.0937 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 6 2 2 2 4 4 11 3 3 3 5 5 13 4 4 4 8 8 9 2 2 2 10 10 16 2 2 2 18 18 19 5 5 5 21 21 22 5 5 5 24 24 25 6 6 6 27 27 28 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 30 3 6 7 6 7 7 4 11 12 11 12 12 5 13 14 13 14 14 8 9 15 9 15 15 10 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 108.0555 107.3893 107.3767 106.9553 114.1475 109.3197 111.3118 114.3046 110.4221 106.6668 109.4088 108.7826 106.9581 113.2908 109.5596 109.798 107.949 109.2474 106.7747 109.7969 112.4519 108.7009 109.6989 108.2759 107.8053 115.4381 110.1044 108.8243 109.5207 108.0958 104.2411 110.9015 110.7139 112.165 106.2032 108.5308 108.0984 111.5843 111.8461 110.5581 108.6996 107.656 106.2661 110.5772 111.2036 110.9706 107.9963 107.8179 108.1458 109.8099 111.4753 111.708 107.5954 107.4226 108.6602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 1 1 1 6 6 6 7 7 7 1 1 1 3 3 3 7 7 7 1 1 1 3 3 3 6 6 6 2 2 2 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 4 4 4 9 9 9 15 15 15 4 4 4 8 8 8 15 15 15 2 2 2 16 16 16 17 17 17 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 6 7 4 11 12 4 11 12 4 11 12 10 16 17 10 16 17 10 16 17 18 19 20 18 19 20 18 19 20 5 13 14 5 13 14 5 13 14 8 9 15 8 9 15 8 9 15 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 -177.0347 59.7913 -59.7819 -60.6685 175.4672 59.5957 58.2372 -65.6271 178.5014 -176.366 59.7696 -56.1019 -176.7487 58.6311 -55.0441 64.3384 -60.2818 -173.957 -59.9997 175.3801 61.7049 64.4375 -53.1922 -174.034 -179.5879 62.7824 -58.0594 -52.5684 -170.1981 68.9602 176.5311 -62.8715 54.0919 -59.063 61.5343 178.4978 57.454 178.0514 -64.9851 -57.3519 -179.7893 60.9238 -178.8575 58.705 -60.5819 65.3927 -57.0448 -176.3317 -51.368 70.6416 -171.1519 72.6881 -165.3022 -47.0957 -169.9064 -47.8968 70.3097 -58.2601 61.7145 -177.8587 179.247 -60.7783 59.6485 61.5478 -178.4775 -58.0507 -179.0247 -59.8817 61.9006 -54.1016 65.0415 -173.1763 58.88 178.023 -60.1947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 180 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 30 30 30 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= 5050 NPrTT= 24580 LenC2= 4847 LenP2D= 16611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.03D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00246 0.00283 0.00299 0.00344 0.00392 0.00466 0.00601 0.01223 0.03267 0.03351 0.03475 0.03705 0.03722 0.04665 0.04722 0.04759 0.04888 0.04965 0.05304 0.05423 0.05459 0.05489 0.05565 0.05580 0.05584 0.05633 0.06386 0.06930 0.08524 0.08723 0.08823 0.12289 0.12520 0.12686 0.14679 0.15602 0.15995 0.16000 0.16000 0.16000 0.16000 0.16004 0.16007 0.16028 0.16040 0.16092 0.16284 0.16429 0.16945 0.17314 0.17430 0.21916 0.22609 0.23206 0.26822 0.28207 0.28525 0.28849 0.29404 0.29524 0.29926 0.30953 0.33030 0.33680 0.33942 0.34016 0.34084 0.34117 0.34124 0.34137 0.34185 0.34195 0.34211 0.34226 0.34238 0.34263 0.34353 0.34383 0.34455 0.34501 0.34683 0.38064 0.52054 RFO step: Lambda=-1.64994237D-08. 1 2 0.00036658 0.00000009 0.00000005 0.00000001 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 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 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 2.82542 1.87454 2.92661 2.93707 2.92041 2.91798 2.09532 2.09111 2.93610 2.09691 2.09298 2.92623 2.92467 2.10213 2.91946 2.09010 2.10054 2.09332 2.08696 2.08849 2.09221 2.08796 2.09065 2.09096 2.09268 2.09050 2.08875 2.08848 2.08832 1.88814 1.81475 1.88400 1.89479 1.98832 1.92528 1.94928 2.00977 1.89734 1.85820 1.91574 1.91270 1.86401 1.98995 1.91119 1.89829 1.88640 1.91059 1.86329 1.96002 1.92346 1.88410 1.92381 1.88541 1.88467 2.01541 1.88414 1.88444 1.91648 1.90148 1.85511 1.93874 1.91552 1.94948 1.88913 1.88072 1.88842 1.92644 1.95769 1.93499 1.88048 1.88327 1.87825 1.94338 1.92869 1.94363 1.88031 1.88461 1.88069 1.92924 1.94312 1.95096 1.87746 1.87637 1.88366 -3.13622 1.02949 -1.08639 -1.10007 3.02586 1.02348 0.94621 -1.21104 3.06976 -3.12863 0.99730 -1.00508 3.05173 0.89986 -1.09896 1.04592 -1.10594 -3.10476 -1.14982 2.98150 0.98268 1.13726 -0.95116 -3.04555 3.11520 1.02678 -1.06761 -0.93798 -3.02640 1.16239 3.06347 -1.10405 0.92613 -1.07223 1.04344 3.07361 0.96967 3.08533 -1.16768 -1.16141 2.96964 0.91513 2.99240 0.84027 -1.21424 0.96918 -1.18295 3.04573 -1.03578 1.06138 -3.12158 1.11616 -3.06987 -0.96965 -3.11155 -1.01439 1.08583 -1.01919 1.06983 -3.12371 3.09090 -1.10327 0.98638 1.03497 3.12398 -1.06955 -3.13844 -1.05282 1.05536 -1.00374 1.08188 -3.09313 1.02137 3.10700 -1.06801 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00006 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00004 0.00004 0.00000 0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00004 -0.00002 -0.00001 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00006 0.00006 0.00006 -0.00006 -0.00008 -0.00008 -0.00005 -0.00007 -0.00008 -0.00009 -0.00011 -0.00012 -0.00018 -0.00020 -0.00022 -0.00019 -0.00021 -0.00023 -0.00015 -0.00016 -0.00019 -0.00003 -0.00007 -0.00006 -0.00001 -0.00005 -0.00003 -0.00005 -0.00009 -0.00007 0.00011 0.00012 0.00013 0.00012 0.00013 0.00013 0.00013 0.00015 0.00015 0.00022 0.00022 0.00023 0.00019 0.00019 0.00020 0.00019 0.00019 0.00019 0.00045 0.00043 0.00045 0.00043 0.00041 0.00042 0.00044 0.00042 0.00043 0.00024 0.00021 0.00022 0.00024 0.00021 0.00022 0.00023 0.00021 0.00021 0.00004 0.00003 0.00001 0.00005 0.00004 0.00003 0.00010 0.00009 0.00008 -0.00004 0.00001 0.00002 0.00003 0.00003 -0.00003 -0.00003 0.00002 0.00002 -0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00005 -0.00005 0.00002 0.00000 -0.00001 -0.00005 -0.00002 0.00001 -0.00003 -0.00003 -0.00001 0.00000 0.00008 0.00003 0.00002 0.00011 -0.00012 0.00001 -0.00003 -0.00005 -0.00003 -0.00001 0.00004 0.00005 0.00000 -0.00009 0.00008 -0.00006 0.00009 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0.00003 0.00004 -0.00005 0.00000 0.00003 0.00002 -0.00002 0.00002 -0.00004 0.00003 0.00000 -0.00003 -0.00002 -0.00001 -0.00004 -0.00004 0.00002 0.00002 0.00000 -0.00004 -0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00008 0.00004 0.00002 0.00014 -0.00013 -0.00001 -0.00004 -0.00006 -0.00004 -0.00001 0.00007 0.00004 0.00001 -0.00010 0.00010 -0.00008 0.00009 -0.00002 0.00002 -0.00011 -0.00002 0.00000 0.00009 0.00000 0.00005 -0.00002 -0.00015 -0.00004 0.00004 0.00003 0.00014 -0.00007 0.00003 -0.00011 0.00010 0.00001 0.00005 0.00000 -0.00007 0.00001 -0.00008 0.00003 0.00010 -0.00005 -0.00005 0.00005 0.00003 0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00011 0.00007 -0.00035 -0.00036 -0.00035 -0.00037 -0.00038 -0.00037 -0.00053 -0.00054 -0.00053 -0.00011 -0.00004 -0.00011 -0.00010 -0.00003 -0.00010 0.00005 0.00012 0.00005 -0.00026 -0.00036 -0.00037 -0.00013 -0.00024 -0.00025 -0.00034 -0.00045 -0.00046 -0.00032 -0.00020 -0.00017 -0.00037 -0.00024 -0.00021 -0.00029 -0.00017 -0.00014 0.00033 0.00031 0.00027 0.00020 0.00018 0.00013 0.00014 0.00012 0.00007 -0.00001 -0.00016 -0.00006 -0.00005 -0.00019 -0.00010 0.00005 -0.00009 0.00000 -0.00004 -0.00006 -0.00008 0.00005 0.00003 0.00001 -0.00002 -0.00004 -0.00007 0.00015 0.00016 0.00013 -0.00002 -0.00001 -0.00004 0.00019 0.00020 0.00016 2.82531 1.87456 2.92663 2.93710 2.92046 2.91793 2.09531 2.09114 2.93611 2.09689 2.09300 2.92619 2.92469 2.10213 2.91943 2.09009 2.10053 2.09328 2.08691 2.08852 2.09222 2.08796 2.09060 2.09094 2.09270 2.09049 2.08873 2.08849 2.08833 1.88822 1.81479 1.88402 1.89493 1.98819 1.92527 1.94924 2.00971 1.89730 1.85819 1.91580 1.91274 1.86402 1.98985 1.91130 1.89820 1.88649 1.91057 1.86331 1.95991 1.92344 1.88410 1.92390 1.88541 1.88472 2.01540 1.88399 1.88440 1.91652 1.90151 1.85525 1.93866 1.91555 1.94937 1.88923 1.88072 1.88847 1.92644 1.95763 1.93500 1.88041 1.88330 1.87836 1.94333 1.92864 1.94368 1.88034 1.88464 1.88067 1.92922 1.94311 1.95096 1.87748 1.87639 1.88364 -3.13623 1.02960 -1.08632 -1.10042 3.02550 1.02313 0.94584 -1.21142 3.06939 -3.12917 0.99675 -1.00562 3.05162 0.89983 -1.09906 1.04582 -1.10597 -3.10486 -1.14977 2.98162 0.98273 1.13701 -0.95152 -3.04593 3.11507 1.02654 -1.06786 -0.93832 -3.02685 1.16193 3.06315 -1.10424 0.92596 -1.07259 1.04320 3.07340 0.96937 3.08516 -1.16782 -1.16108 2.96995 0.91540 2.99260 0.84045 -1.21411 0.96932 -1.18283 3.04580 -1.03579 1.06122 -3.12165 1.11611 -3.07007 -0.96975 -3.11150 -1.01449 1.08583 -1.01922 1.06976 -3.12379 3.09096 -1.10324 0.98639 1.03495 3.12394 -1.06962 -3.13829 -1.05265 1.05549 -1.00376 1.08187 -3.09317 1.02156 3.10720 -1.06785 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000007 0.001225 0.000367 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.092996e-08 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 30 3 6 7 4 11 12 5 13 14 8 9 15 10 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.4951 0.992 1.5487 1.5542 1.5454 1.5441 1.1088 1.1066 1.5537 1.1096 1.1076 1.5485 1.5477 1.1124 1.5449 1.106 1.1116 1.1077 1.1044 1.1052 1.1071 1.1049 1.1063 1.1065 1.1074 1.1062 1.1053 1.1052 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 6 2 2 2 4 4 11 3 3 3 5 5 13 4 4 4 8 8 9 2 2 2 10 10 16 2 2 2 18 18 19 5 5 5 21 21 22 5 5 5 24 24 25 6 6 6 27 27 28 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 30 3 6 7 6 7 7 4 11 12 11 12 12 5 13 14 13 14 14 8 9 15 9 15 15 10 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 108.1822 103.9776 107.9453 108.5634 113.9222 110.3104 111.6858 115.1515 108.7093 106.467 109.7637 109.5897 106.8 114.0157 109.5034 108.7639 108.083 109.4687 106.7589 112.301 110.206 107.9511 110.2264 108.0261 107.9839 115.4747 107.9533 107.9702 109.8062 108.9468 106.2901 111.0814 109.7511 111.697 108.2392 107.7572 108.1985 110.377 112.1674 110.8665 107.7438 107.9034 107.616 111.3475 110.5058 111.362 107.7339 107.98 107.7554 110.5371 111.3326 111.7816 107.5706 107.508 107.9257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 30 1 1 1 6 6 6 7 7 7 1 1 1 3 3 3 7 7 7 1 1 1 3 3 3 6 6 6 2 2 2 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 4 4 4 9 9 9 15 15 15 4 4 4 8 8 8 15 15 15 2 2 2 16 16 16 17 17 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 3 6 7 4 11 12 4 11 12 4 11 12 10 16 17 10 16 17 10 16 17 18 19 20 18 19 20 18 19 20 5 13 14 5 13 14 5 13 14 8 9 15 8 9 15 8 9 15 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 -179.6923 58.9855 -62.2457 -63.0294 173.3691 58.641 54.2137 -69.3878 175.8841 -179.2575 57.141 -57.5871 174.8511 51.5584 -62.9655 59.9267 -63.3659 -177.8899 -65.8799 170.8274 56.3035 65.1603 -54.4974 -174.4973 178.4879 58.8302 -61.1698 -53.7422 -173.3999 66.6002 175.5242 -63.2573 53.0632 -61.434 59.7845 176.105 55.5578 176.7763 -66.9032 -66.544 170.148 52.4331 171.4521 48.1441 -69.5707 55.5301 -67.778 174.5072 -59.3456 60.8126 -178.8536 63.9511 -175.8907 -55.5569 -178.2787 -58.1205 62.2134 -58.3952 61.2965 -178.9753 177.0956 -63.2127 56.5155 59.2994 178.991 -61.2807 -179.8195 -60.322 60.4676 -57.5101 61.9874 -177.223 58.5204 178.0179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.09570000000001 AuxInfo=1/0/N:10,8,9,7,6,4,3,5,2,1/E:(2,3)/rA:30OCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2;s2;s5;s5;s6;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.434839 0.000000 2.402523 1.545323 0.000000 2.958466 2.589378 1.536841 0.000000 4.348245 3.963495 2.571130 1.541309 0.000000 2.400721 1.543366 2.592556 3.124140 4.577297 0.000000 2.387018 1.534557 2.512366 3.914023 5.078868 2.541336 0.000000 4.584590 4.408660 2.998126 2.513427 1.530827 5.418688 5.248902 0.000000 5.315995 5.141120 3.930778 2.552534 1.529448 5.510995 6.417917 2.502209 0.000000 3.796548 2.591306 3.194119 3.821541 5.014917 1.521644 3.091253 5.986090 5.996519 0.000000 3.360071 2.184651 1.096460 2.164263 2.805645 2.897374 2.754405 3.346260 4.226037 2.938386 0.000000 2.599716 2.135335 1.095644 2.155604 2.783055 3.499306 2.665938 2.601770 4.204827 4.169339 1.761661 0.000000 3.386630 2.859082 2.165895 1.096059 2.149000 2.809618 4.266409 3.451564 2.760684 3.320455 2.502498 3.062054 0.000000 2.595982 2.796044 2.169631 1.096985 2.166504 3.391204 4.192033 2.787130 2.768262 4.423381 3.071525 2.519672 1.760326 0.000000 4.954893 4.267502 2.810900 2.159775 1.097420 4.758596 5.226260 2.145089 2.137762 4.856211 2.599545 3.132372 2.465793 3.063645 0.000000 2.642746 2.178872 2.850240 2.797107 4.255737 1.096438 3.489796 5.275972 4.919498 2.152337 3.280859 3.816100 2.240902 2.928350 4.547819 0.000000 2.595559 2.164115 3.519588 4.085310 5.586522 1.098695 2.783130 6.346145 6.468305 2.135672 3.896581 4.287255 3.799522 4.156418 5.835067 1.732629 0.000000 2.685836 2.180879 3.478421 4.751730 6.035325 2.740215 1.096028 6.253391 7.296571 3.340336 3.764055 3.682472 4.987434 4.899376 6.225830 3.738488 2.532737 0.000000 2.593832 2.178741 2.780754 4.199697 5.192274 3.491599 1.096326 5.036899 6.577362 4.138511 3.137974 2.476138 4.787188 4.371296 5.421221 4.322742 3.732598 1.753229 0.000000 3.357664 2.195228 2.763094 4.232331 5.230654 2.887819 1.094174 5.470385 6.637146 2.868615 2.552142 3.005395 4.488265 4.750228 5.146643 3.890378 3.273457 1.777855 1.773257 0.000000 4.220311 4.393982 3.228488 2.706853 2.185588 5.492880 5.276600 1.095318 2.870023 6.311005 3.870379 2.702330 3.726075 2.536284 3.066261 5.306621 6.300494 6.190391 4.964363 5.703689 0.000000 4.531492 4.180990 2.762074 2.865138 2.187766 5.343940 4.723501 1.093902 3.457172 5.796384 2.935175 2.131699 3.831527 3.302400 2.430161 5.423000 6.257797 5.777211 4.406226 4.833288 1.778940 0.000000 5.669835 5.491797 4.046780 3.469899 2.173302 6.455134 6.296849 1.096080 2.650594 6.935939 4.260434 3.647603 4.291194 3.736565 2.554500 6.264579 7.407874 7.319668 6.049119 6.451330 1.769003 1.752053 0.000000 5.566027 5.290331 4.232203 2.794348 2.171518 5.346601 6.648396 3.462543 1.095004 5.704656 4.431077 4.747597 2.552431 3.095883 2.486761 4.630999 6.295153 7.458847 6.975990 6.817493 3.855314 4.312490 3.681415 0.000000 5.174382 5.299166 4.258709 2.831015 2.179588 5.729683 6.633348 2.764840 1.095277 6.456050 4.790019 4.428027 3.150602 2.600936 3.062743 5.065426 6.578244 7.440574 6.721187 7.018168 2.699754 3.818868 2.955396 1.771932 0.000000 6.293485 6.069020 4.740504 3.505129 2.176511 6.502315 7.249882 2.752117 1.095067 6.875307 4.901951 4.891033 3.754096 3.784576 2.469883 5.960585 7.491785 8.185664 7.338771 7.388793 3.263642 3.686311 2.445481 1.769757 1.773662 0.000000 4.555099 3.522343 4.166369 4.545719 5.729924 2.154990 4.081690 6.841493 6.521084 1.095064 3.938980 5.185736 3.840305 5.083292 5.560409 2.446325 2.455768 4.153649 5.153650 3.892564 7.159350 6.749804 7.760142 6.063167 6.970664 7.413918 0.000000 4.172905 2.869994 2.900232 3.399244 4.340054 2.174877 3.479169 5.391669 5.332862 1.093689 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.13228 0.85950 0.93854 0.92354 1.11153 1.26524 1.09092 0.33149 0.48181 0.32278 1.17447 0.81396 0.74628 0.44933 0.90495 0.84333 0.76183 0.08753 -0.04401 -0.08810 1.17425 0.81411 0.72361 0.64376 0.86010 0.92726 0.89395 0.04619 0.20051 0.16569 1.17426 0.81417 0.72334 0.62409 0.86195 0.91165 0.90041 0.05447 0.19348 0.16301 1.17431 0.81416 0.72560 0.52769 0.86251 0.86740 0.89235 0.02652 0.02610 0.09612 1.17427 0.81417 0.72603 0.62432 0.91428 0.87586 0.88748 0.17425 0.09079 0.18005 1.17422 0.81421 0.72674 0.69782 0.90026 0.91549 0.91244 0.19609 0.23851 0.21133 1.17423 0.81431 0.72670 0.68733 0.91765 0.88189 0.92127 0.22497 0.14232 0.24957 1.17424 0.81427 0.72695 0.68484 0.89833 0.91392 0.90695 0.19103 0.22093 0.20085 1.17420 0.81437 0.72512 0.67792 0.92580 0.90717 0.89634 0.24195 0.18869 0.16986 0.51793 0.28460 0.51862 0.25020 0.52208 0.28028 0.51481 0.25040 0.52298 0.28239 0.51778 0.24080 0.51937 0.29727 0.51584 0.28158 0.51192 0.24739 0.51520 0.26434 0.51421 0.26652 0.51839 0.25957 0.51595 0.27425 0.51635 0.27090 0.51461 0.27254 0.51589 0.27086 0.51485 0.26815 0.51628 0.25663 0.51691 0.25632 0.49977 0.17247 -1.5185 -0.7387 0.6361 1.8045 -60.9130 -66.9774 -65.8819 -0.9894 2.5623 0.6756 3.6778 -2.3867 -1.2911 -0.9894 2.5623 0.6756 -22.9042 1.4285 -7.4468 -4.4321 7.8107 -11.2416 -6.6180 2.2777 -2.1210 0.8997 -2052.7130 -571.2611 -306.7149 -22.1155 59.5250 -10.0591 -2.1706 22.6965 -16.0274 -446.8350 -383.6841 -149.0330 -21.6364 11.4022 -8.9420 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 0 124.09570000000001 AuxInfo=1/0/N:10,8,9,7,6,4,3,5,2,1/E:(2,3)/rA:30OCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2;s2;s5;s5;s6;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.495147 0.000000 2.398439 1.548693 0.000000 2.967177 2.610656 1.544130 0.000000 4.340649 3.997720 2.598307 1.553715 0.000000 2.466387 1.554230 2.601183 3.112560 4.594644 0.000000 2.468800 1.545417 2.539346 3.952295 5.134311 2.564965 0.000000 4.603943 4.563549 3.178816 2.576397 1.548495 5.532868 5.487540 0.000000 5.350315 5.152204 3.939060 2.543700 1.547667 5.428843 6.453602 2.539730 0.000000 3.885774 2.620670 3.173990 3.713764 4.935567 1.544911 3.186426 6.076882 5.732130 0.000000 3.371571 2.174741 1.108793 2.184407 2.862935 2.914616 2.740294 3.602849 4.212256 2.916979 0.000000 2.563721 2.143479 1.106568 2.180508 2.813734 3.516401 2.707777 2.809824 4.283895 4.184612 1.778531 0.000000 3.444519 2.891191 2.181680 1.109638 2.171543 2.801841 4.296835 3.511844 2.663767 3.158298 2.515208 3.095534 0.000000 2.566293 2.800816 2.170546 1.107559 2.188103 3.337681 4.228435 2.784235 2.844580 4.299921 3.090186 2.547184 1.779531 0.000000 4.916869 4.253955 2.768548 2.171825 1.112397 4.797694 5.191654 2.168258 2.166980 4.806008 2.580841 3.043088 2.544660 3.089283 0.000000 2.611375 2.167648 2.853408 2.779286 4.274244 1.106035 3.497826 5.313717 4.835130 2.183583 3.337600 3.805051 2.275425 2.817071 4.648581 0.000000 2.708029 2.171913 3.534128 4.118476 5.637455 1.111557 2.754548 6.479962 6.448678 2.176571 3.894406 4.304977 3.845196 4.163596 5.888963 1.774424 0.000000 2.775262 2.201574 3.512353 4.796185 6.096595 2.780223 1.107738 6.472643 7.334687 3.490993 3.770439 3.721437 5.031675 4.930083 6.216321 3.749307 2.506746 0.000000 2.666891 2.182077 2.767665 4.219978 5.211309 3.516138 1.104370 5.246749 6.629493 4.211837 3.067837 2.470720 4.805043 4.415774 5.307018 4.319138 3.735629 1.792344 0.000000 3.444668 2.207398 2.816637 4.273935 5.307752 2.890446 1.105184 5.783629 6.650579 2.936341 2.558348 3.097620 4.496853 4.791751 5.131525 3.908058 3.200416 1.787531 1.789814 0.000000 4.399360 4.713873 3.565225 2.826789 2.194884 5.688245 5.734870 1.107148 2.821117 6.471831 4.246756 3.157222 3.785833 2.579773 3.095341 5.351565 6.536343 6.616502 5.458010 6.217646 0.000000 4.362367 4.244165 2.887022 2.864739 2.215799 5.433141 4.891658 1.104902 3.517470 5.971365 3.250518 2.202479 3.895221 3.155181 2.521312 5.429368 6.327381 5.909659 4.492160 5.160927 1.786675 0.000000 5.709780 5.621590 4.178486 3.538125 2.200499 6.550334 6.488266 1.106322 2.760092 6.970539 4.434665 3.802226 4.348698 3.800773 2.529319 6.312440 7.530714 7.504852 6.211654 6.696321 1.789638 1.784552 0.000000 5.622048 5.259055 4.186625 2.792639 2.205982 5.223693 6.602341 3.513346 1.106489 5.327803 4.319562 4.771961 2.448854 3.224843 2.515980 4.565270 6.246375 7.427154 6.949658 6.708993 3.844645 4.384610 3.777234 0.000000 5.214804 5.318271 4.291490 2.803771 2.195989 5.593951 6.710662 2.816779 1.107401 6.145933 4.802811 4.573745 2.988563 2.655895 3.095788 4.867131 6.515514 7.505355 6.856495 7.072371 2.646145 3.848556 3.134683 1.788048 0.000000 6.328839 6.108843 4.781937 3.518224 2.205982 6.463092 7.321050 2.775068 1.106247 6.670750 4.940001 4.990483 3.701955 3.851430 2.529052 5.917742 7.504189 8.257722 7.413965 7.454123 3.159794 3.787050 2.534027 1.789914 1.788098 0.000000 4.656861 3.565223 4.174590 4.469763 5.679927 2.192394 4.168229 6.932282 6.254351 1.105318 3.955091 5.220097 3.715058 4.976599 5.573465 2.514236 2.510117 4.288178 5.230092 3.942886 7.283565 6.933371 7.802164 5.689315 6.624187 7.205811 0.000000 4.222158 2.904950 2.875207 3.225207 4.198879 2.202366 3.613493 5.447367 4.962066 1.105178 2.385538 3.922608 2.606719 4.029222 3.914979 2.554756 3.107192 4.185377 4.493031 3.252717 5.974437 5.414003 6.240507 4.516965 5.525896 5.820064 1.783447 0.000000 4.283845 2.912893 3.562724 4.442873 5.593923 2.207942 2.901708 6.602076 6.557364 1.105091 3.132229 4.418770 4.061785 5.071186 5.344449 3.113979 2.545970 3.117300 3.937685 2.360918 7.065523 6.325856 7.483559 6.224416 7.032294 7.441235 1.782664 1.787303 0.000000 0.991963 2.035939 3.275099 3.872568 5.299662 2.617840 2.650136 5.589300 6.242893 4.100976 4.146743 3.475276 4.197718 3.435592 5.859409 2.844221 2.429767 2.537049 2.948233 3.685684 5.336517 5.333139 6.694957 6.441515 6.054541 7.251246 4.743918 4.660804 4.417621 0.000000 1.9008048 0.6510975 0.5716025 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= 139 139 139 139 139 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5050 NPrTT= 24580 LenC2= 4844 LenP2D= 16571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.16D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -429.220223585148 -429.324436573428 -0.104212988280 -429.575681238312 -0.251244664884 -429.578852596475 -0.003171358162 -429.582210830278 -0.003358233803 -429.582258014015 -0.000047183738 -429.582261485251 -0.000003471235 -429.582348191033 -0.000086705782 -429.582348281228 -0.000000090195 -429.582348291780 -0.000000010552 -429.582348305561 -0.000000013781 -429.582348305855 -0.000000000294 -429.582348305882 -0.000000000027 -429.582348305886 -0.000000000004 -429.582348306 14 4.277870620079e+02 -2.177219932406e+03 7.307440537887e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194015. IVT= 79090 IEndB= 79090 NGot= 402653184 MDV= 353860710 LenX= 353860710 LenY= 353840669 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.97433980e-01 -2.90626546e-01 2.50259422e-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 8 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 0.024622254 0.014546848 -0.019577375 -0.005943735 -0.010162341 0.019977040 0.000768931 -0.000171758 -0.011946672 0.001632528 -0.003981911 0.002993890 -0.001569583 0.008086939 -0.002990156 0.000475613 -0.001850718 0.000681230 -0.001972588 0.000347934 0.004960127 0.006529538 0.001945391 0.007103888 -0.002886489 -0.004162408 -0.000682716 -0.000905383 -0.004585939 0.000837601 -0.003112327 -0.003245321 0.006014894 0.000222763 0.006327953 0.001377688 -0.002913278 -0.008223997 -0.002381354 -0.000721486 0.003859621 -0.005399332 -0.001227506 -0.004257741 0.007965774 0.007098109 -0.000249766 -0.003241753 -0.007727055 0.004422922 -0.003270547 -0.008377355 -0.001941441 -0.002363932 0.005044803 0.004196494 0.000613484 -0.002004784 -0.002226319 0.006191540 -0.001655993 0.003556038 -0.005915301 -0.004412658 0.004312198 0.003758874 0.007296206 0.000720520 0.001475378 -0.000934692 -0.007563281 -0.002905250 0.000787534 0.003613908 -0.006378811 0.006353768 0.000088869 0.002739411 -0.002451157 -0.006762306 -0.000813310 0.005482650 -0.001602438 0.004914910 -0.004148311 0.002274093 0.005377158 -0.013350314 0.002687956 -0.009116379 0.024622254 0.006280574 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -429.589621013909 -429.589631319605 -0.000010305696 -429.589631303568 0.000000016037 -429.589631343910 -0.000000040342 -429.589631344956 -0.000000001046 -429.589631345302 -0.000000000346 -429.589631345303 -0.000000000001 -429.589631345 7 4.272044688851e+02 -2.164536723867e+03 7.247969466701e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194015. IVT= 79090 IEndB= 79090 NGot= 402653184 MDV= 353860710 LenX= 353860710 LenY= 353840669 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= 9870 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 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 -18.745309 -9.950343 -9.891134 -9.891123 -9.885046 -9.881811 -9.881039 -9.874425 -9.871669 -9.869918 -0.912136 -0.729682 -0.708865 -0.661744 -0.637228 -0.601340 -0.574582 -0.556683 -0.490849 -0.485637 -0.435791 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.13238 0.85942 0.94409 0.93705 1.10692 1.23960 1.08021 0.35249 0.48241 0.33819 1.17456 0.81394 0.74612 0.47394 0.89822 0.82113 0.75351 0.07795 -0.03128 -0.06180 1.17428 0.81412 0.72326 0.64846 0.85603 0.92122 0.88766 0.05248 0.19991 0.16231 1.17430 0.81419 0.72234 0.63619 0.85538 0.90592 0.89566 0.04787 0.17100 0.17032 1.17436 0.81417 0.72405 0.55000 0.85471 0.85413 0.88955 0.02644 0.01787 0.11060 1.17431 0.81421 0.72428 0.64077 0.91264 0.85975 0.88327 0.17120 0.07157 0.18470 1.17426 0.81424 0.72535 0.70217 0.89427 0.91374 0.90206 0.19442 0.23653 0.19861 1.17427 0.81434 0.72567 0.69182 0.90784 0.87495 0.91636 0.21722 0.14857 0.23884 1.17428 0.81430 0.72524 0.69620 0.89623 0.89883 0.90152 0.20048 0.20641 0.20680 1.17424 0.81439 0.72372 0.69119 0.92119 0.89274 0.89137 0.24102 0.18328 0.18101 0.51335 0.29832 0.51341 0.26820 0.51636 0.29493 0.51019 0.25953 0.51673 0.30060 0.51324 0.24941 0.51386 0.30679 0.51061 0.28776 0.50855 0.25595 0.51017 0.27474 0.50965 0.28079 0.51317 0.27111 0.51135 0.28210 0.51187 0.27784 0.51014 0.28129 0.51151 0.27848 0.51049 0.27315 0.51176 0.26193 0.51205 0.26830 0.49143 0.18443 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 O 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 -0.472761 0.333707 -0.439731 -0.393166 -0.015878 -0.436706 -0.755642 -0.709869 -0.720277 -0.714144 0.188328 0.218389 0.188715 0.230289 0.182669 0.237357 0.179344 0.201623 0.235497 0.215092 0.209565 0.215717 0.206555 0.210286 0.208571 0.210013 0.216353 0.226312 0.219650 0.324144 0.00000 -6.14625538e-01 -3.34769676e-01 2.16169256e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5622 -0.8509 0.5494 1.8618 -60.9815 -67.5662 -65.4429 -0.8194 2.3090 0.6603 3.6820 -2.9027 -0.7793 -0.8194 2.3090 0.6603 -21.7289 -1.8680 -10.9195 -4.7047 7.3381 -10.9683 -6.8621 2.2454 -1.8499 1.9766 -2055.2920 -621.8679 -292.8076 -17.5124 51.4574 -4.7131 -0.0185 16.2363 -17.9444 -456.7157 -380.1685 -153.4398 -22.3390 10.9424 -7.9314 0 -429.5896313 6.929E-9 1.327E-5 2.7374943,-2.1580855,-0.5794088,-0.6092298,1.7167096,0.490895 C01 [X(C9H20O1)] -0.6146255 -0.3347697 0.2161693 @ -0.000000557 -0.000027021 0.000009215 0.000005461 0.000039373 -0.000028314 0.000029135 -0.000017744 0.000004757 -0.000027118 -0.000023443 -0.000004031 0.000014181 0.000005220 0.000008118 -0.000014990 -0.000040236 -0.000007455 -0.000016083 0.000041679 0.000008038 0.000012590 -0.000004540 0.000007202 0.000011831 -0.000023384 0.000003185 -0.000000248 -0.000000072 0.000006853 -0.000002700 0.000010489 -0.000002073 -0.000000856 0.000010146 -0.000006415 0.000001040 0.000010009 0.000001188 -0.000005793 -0.000001399 -0.000004162 0.000001925 0.000008037 -0.000004585 0.000004576 0.000010039 0.000020251 0.000004158 0.000001999 0.000021761 0.000019880 -0.000006824 0.000002383 -0.000001258 -0.000015021 -0.000006095 0.000005032 -0.000004659 0.000003458 -0.000005228 0.000000387 -0.000012196 -0.000003588 -0.000000497 -0.000022738 -0.000013281 -0.000001242 -0.000021798 -0.000004638 0.000008307 0.000007016 -0.000002100 -0.000000904 -0.000003971 -0.000008444 -0.000000568 -0.000011343 0.000001758 0.000010053 0.000017537 -0.000000948 0.000008189 0.000010786 0.000003476 0.000006173 0.000011637 -0.000007212 -0.000002545 -0.000008209 124.09570000000001 AuxInfo=1/0/N:10,8,9,7,6,4,3,5,2,1/E:(2,3)/rA:30OCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2;s2;s5;s5;s6;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000015297 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:10,8,9,7,6,4,3,5,2,1/E:(2,3)/rA:30OCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2;s2;s5;s5;s6;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20648.inp" -scrdir="/scratch/" chk=000015297-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 000015297 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 16 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 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 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 (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| 0.000042 0.000016 0.008814 0.003253 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.401857e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 582.9456775099 140 320 140 41 41 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 30 30 30 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 0 124.09570000000001 AuxInfo=1/0/N:10,8,9,7,6,4,3,5,2,1/E:(2,3)/rA:30OCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2;s2;s5;s5;s6;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.495147 0.000000 2.398440 1.548693 0.000000 2.967177 2.610656 1.544130 0.000000 4.340650 3.997720 2.598308 1.553714 0.000000 2.466388 1.554230 2.601183 3.112561 4.594644 0.000000 2.468800 1.545417 2.539345 3.952295 5.134311 2.564965 0.000000 4.603943 4.563549 3.178817 2.576397 1.548496 5.532868 5.487540 0.000000 5.350314 5.152204 3.939060 2.543699 1.547667 5.428843 6.453601 2.539730 0.000000 3.885774 2.620669 3.173990 3.713764 4.935567 1.544910 3.186425 6.076882 5.732131 0.000000 3.371571 2.174741 1.108792 2.184407 2.862935 2.914616 2.740293 3.602849 4.212256 2.916979 0.000000 2.563721 2.143478 1.106568 2.180508 2.813734 3.516401 2.707777 2.809825 4.283894 4.184611 1.778531 0.000000 3.444519 2.891191 2.181679 1.109638 2.171543 2.801841 4.296834 3.511845 2.663767 3.158298 2.515208 3.095534 0.000000 2.566292 2.800816 2.170546 1.107560 2.188103 3.337682 4.228435 2.784236 2.844580 4.299921 3.090185 2.547184 1.779531 0.000000 4.916869 4.253956 2.768549 2.171826 1.112397 4.797695 5.191654 2.168259 2.166980 4.806008 2.580842 3.043088 2.544661 3.089284 0.000000 2.611375 2.167648 2.853408 2.779287 4.274244 1.106035 3.497826 5.313717 4.835130 2.183583 3.337600 3.805051 2.275425 2.817071 4.648581 0.000000 2.708029 2.171912 3.534127 4.118476 5.637455 1.111557 2.754548 6.479961 6.448677 2.176571 3.894406 4.304976 3.845195 4.163595 5.888964 1.774423 0.000000 2.775261 2.201573 3.512353 4.796185 6.096595 2.780223 1.107738 6.472643 7.334686 3.490993 3.770438 3.721437 5.031674 4.930083 6.216321 3.749307 2.506746 0.000000 2.666891 2.182076 2.767664 4.219977 5.211308 3.516138 1.104370 5.246748 6.629492 4.211836 3.067836 2.470719 4.805042 4.415773 5.307018 4.319137 3.735628 1.792344 0.000000 3.444668 2.207398 2.816637 4.273935 5.307752 2.890446 1.105184 5.783629 6.650578 2.936340 2.558347 3.097620 4.496852 4.791750 5.131524 3.908057 3.200416 1.787532 1.789813 0.000000 4.399360 4.713872 3.565225 2.826788 2.194885 5.688245 5.734869 1.107148 2.821117 6.471830 4.246755 3.157222 3.785833 2.579772 3.095342 5.351565 6.536342 6.616502 5.458010 6.217646 0.000000 4.362368 4.244165 2.887022 2.864738 2.215800 5.433142 4.891658 1.104903 3.517470 5.971365 3.250518 2.202479 3.895221 3.155182 2.521312 5.429369 6.327381 5.909659 4.492159 5.160926 1.786676 0.000000 5.709780 5.621590 4.178486 3.538124 2.200499 6.550334 6.488266 1.106322 2.760092 6.970539 4.434664 3.802226 4.348697 3.800773 2.529319 6.312440 7.530714 7.504852 6.211653 6.696321 1.789639 1.784552 0.000000 5.622048 5.259056 4.186625 2.792639 2.205982 5.223694 6.602340 3.513346 1.106489 5.327804 4.319562 4.771961 2.448854 3.224844 2.515980 4.565271 6.246374 7.427154 6.949658 6.708993 3.844644 4.384610 3.777233 0.000000 5.214804 5.318271 4.291490 2.803771 2.195989 5.593952 6.710662 2.816778 1.107401 6.145933 4.802811 4.573745 2.988564 2.655895 3.095789 4.867132 6.515514 7.505355 6.856495 7.072371 2.646144 3.848556 3.134683 1.788048 0.000000 6.328839 6.108843 4.781937 3.518224 2.205982 6.463093 7.321050 2.775068 1.106247 6.670750 4.940001 4.990483 3.701955 3.851430 2.529052 5.917742 7.504189 8.257722 7.413965 7.454123 3.159794 3.787050 2.534027 1.789914 1.788098 0.000000 4.656861 3.565223 4.174589 4.469763 5.679927 2.192393 4.168228 6.932282 6.254350 1.105318 3.955091 5.220096 3.715057 4.976599 5.573464 2.514236 2.510117 4.288179 5.230091 3.942886 7.283565 6.933371 7.802164 5.689315 6.624187 7.205811 0.000000 4.222158 2.904950 2.875206 3.225207 4.198879 2.202365 3.613493 5.447367 4.962066 1.105179 2.385537 3.922608 2.606718 4.029222 3.914979 2.554756 3.107192 4.185377 4.493030 3.252716 5.974436 5.414003 6.240507 4.516965 5.525896 5.820064 1.783447 0.000000 4.283845 2.912893 3.562724 4.442873 5.593923 2.207941 2.901708 6.602077 6.557364 1.105091 3.132229 4.418769 4.061785 5.071186 5.344450 3.113979 2.545971 3.117300 3.937684 2.360917 7.065523 6.325856 7.483558 6.224417 7.032294 7.441235 1.782664 1.787304 0.000000 0.991962 2.035939 3.275099 3.872568 5.299662 2.617840 2.650136 5.589299 6.242893 4.100976 4.146743 3.475275 4.197717 3.435591 5.859409 2.844221 2.429767 2.537048 2.948233 3.685684 5.336516 5.333139 6.694957 6.441515 6.054541 7.251246 4.743918 4.660804 4.417622 0.000000 C9H20O 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 0 124.09570000000001 AuxInfo=1/0/N:10,8,9,7,6,4,3,5,2,1/E:(2,3)/rA:30OCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2;s2;s5;s5;s6;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9008049 0.6510974 0.5716025 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= 5050 NPrTT= 24580 LenC2= 4844 LenP2D= 16571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.16D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -429.246693827559 -429.340306762120 -0.093612934562 -429.579787771443 -0.239481009323 -429.585072309395 -0.005284537951 -429.589482511519 -0.004410202125 -429.589540136974 -0.000057625455 -429.589543734275 -0.000003597300 -429.589636211469 -0.000092477194 -429.589636337233 -0.000000125764 -429.589636345880 -0.000000008648 -429.589636364324 -0.000000018444 -429.589636364751 -0.000000000427 -429.589636364787 -0.000000000036 -429.589636364788 0.000000000000 -429.589636365 14 4.272044585914e+02 -2.164536710538e+03 7.247969380717e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194255. IVT= 79330 IEndB= 79330 NGot= 939524096 MDV= 890731382 LenX= 890731382 LenY= 890711341 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= 9870 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50123552. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 4.36D-15 1.08D-09 XBig12= 8.47D+01 1.50D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 4.36D-15 1.08D-09 XBig12= 4.79D+00 2.36D-01. 90 vectors produced by pass 2 Test12= 4.36D-15 1.08D-09 XBig12= 1.25D-02 1.38D-02. 90 vectors produced by pass 3 Test12= 4.36D-15 1.08D-09 XBig12= 1.87D-06 1.18D-04. 30 vectors produced by pass 4 Test12= 4.36D-15 1.08D-09 XBig12= 3.04D-11 5.02D-07. 3 vectors produced by pass 5 Test12= 4.36D-15 1.08D-09 XBig12= 9.18D-16 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 393 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.611 0.265 98.655 0.335 0.216 91.011 158.206 -1.240 152.033 -0.794 -4.861 154.537 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1097.200S 2017-04-22T05:48:10.000+02:00 -18.74531 -9.95034 -9.89113 -9.89112 -9.88505 -9.88181 -9.88104 -9.87443 -9.87167 -9.86992 -0.91214 -0.72968 -0.70887 -0.66174 -0.63723 -0.60134 -0.57458 -0.55668 -0.49085 -0.48564 -0.43579 -0.41314 -0.39764 -0.38297 -0.37327 -0.36885 -0.35859 -0.34197 -0.33497 -0.33281 -0.32428 -0.32323 -0.30372 -0.29488 -0.28858 -0.28705 -0.27268 -0.26245 -0.26101 -0.25321 -0.20753 0.05026 0.07991 0.09001 0.09945 0.11337 0.11851 0.12053 0.12629 0.13308 0.14319 0.14599 0.15023 0.15222 0.16162 0.16490 0.16989 0.17715 0.18559 0.19220 0.19931 0.20467 0.20561 0.21177 0.22096 0.22717 0.23382 0.24511 0.25708 0.26632 0.27206 0.29055 0.29235 0.30378 0.31514 0.32025 0.33647 0.35020 0.35377 0.37589 0.37835 0.38325 0.39516 0.41036 0.42568 0.44066 0.44900 0.46796 0.47429 0.49241 0.50426 0.54225 0.54467 0.56568 0.56766 0.61621 0.70143 0.74047 0.77597 0.83489 0.85114 0.88963 0.91301 0.93794 0.94491 0.96652 0.98350 1.00548 1.02224 1.04462 1.05266 1.06596 1.06726 1.09648 1.10764 1.11496 1.11842 1.13207 1.14311 1.17636 1.20206 1.20511 1.25885 1.28136 1.30716 1.31391 1.34833 1.39496 1.49748 1.72591 22.46796 22.53678 22.60005 22.64079 22.64683 22.65860 22.66393 22.69090 22.70962 41.54262 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 O 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 -0.472766 0.333728 -0.439762 -0.393146 -0.015869 -0.436729 -0.755634 -0.709868 -0.720285 -0.714135 0.188334 0.218392 0.188711 0.230286 0.182667 0.237358 0.179347 0.201622 0.235496 0.215090 0.209567 0.215716 0.206553 0.210287 0.208572 0.210013 0.216353 0.226313 0.219649 0.324141 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.148625 0.333728 -0.033037 0.025850 0.166798 -0.020024 -0.103426 -0.078032 -0.091413 -0.051820 0.00000 -6.13557074e-01 3.34996358e-01 -2.18869728e-01 1.15611179e+02 2.64729509e-01 9.86551449e+01 3.34947641e-01 2.15814376e-01 9.10111684e+01 -14.0198 -0.0007 0.0003 0.0006 5.2748 16.9013 34.4535 55.8776 99.7730 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.4085 55.8137 99.6848 123.2948 130.4922 191.8460 205.7074 225.7380 227.4817 249.8469 269.7233 294.0567 305.0955 334.8633 380.3057 385.9792 415.9703 458.1404 472.8963 512.3977 721.7194 750.1258 782.7411 824.2542 858.3068 909.6607 912.0999 928.7305 950.5085 965.6067 983.4315 1015.6533 1046.4756 1062.5598 1071.8164 1119.6663 1135.7107 1161.1472 1172.0537 1188.6204 1219.5434 1254.0351 1273.5443 1294.0995 1315.6029 1329.0784 1331.9015 1345.7617 1366.3758 1376.1856 1381.7329 1391.9138 1392.6220 1447.7614 1461.8604 1463.4006 1467.1191 1471.0649 1474.3495 1479.3847 1480.2379 1483.1413 1486.7956 1489.3934 2946.0040 2959.7248 2963.3376 2965.2240 2970.5856 2971.5428 2978.8577 2983.3101 3022.9332 3034.9074 3047.6610 3057.0540 3063.3280 3063.7250 3066.3081 3072.7186 3075.4558 3079.9959 3086.3439 3542.3967 2.6305 3.0305 2.3753 1.8567 2.1373 1.1132 1.5100 1.3046 1.3476 1.4305 1.8465 1.1367 2.2759 2.2343 2.6919 2.1814 2.6259 2.3961 2.7013 2.6437 3.1975 1.3765 1.2656 2.2849 2.2146 1.6741 1.2170 1.5989 1.4089 1.6806 1.7219 1.6311 1.6809 2.2048 2.1175 1.9937 1.5056 2.2923 1.8073 2.0824 1.5139 1.2498 1.3513 1.2311 1.4398 1.6006 1.4262 1.5154 1.7216 1.2380 1.2366 1.2035 1.2184 1.0765 1.0624 1.0632 1.0450 1.0595 1.0733 1.0562 1.0551 1.0537 1.0536 1.0638 1.0831 1.0656 1.0439 1.0494 1.0379 1.0398 1.0567 1.0394 1.0956 1.0938 1.1023 1.0996 1.0993 1.0977 1.0989 1.0984 1.0990 1.1000 1.0991 1.0658 0.0018 0.0056 0.0139 0.0166 0.0214 0.0241 0.0376 0.0392 0.0411 0.0526 0.0791 0.0579 0.1248 0.1476 0.2294 0.1915 0.2677 0.2963 0.3559 0.4090 0.9813 0.4563 0.4569 0.9146 0.9612 0.8162 0.5965 0.8126 0.7500 0.9232 0.9812 0.9914 1.0845 1.4667 1.4333 1.4726 1.1442 1.8209 1.4628 1.7334 1.3266 1.1580 1.2913 1.2148 1.4683 1.6658 1.4907 1.6170 1.8937 1.3814 1.3910 1.3738 1.3922 1.3295 1.3377 1.3414 1.3252 1.3509 1.3745 1.3619 1.3621 1.3656 1.3722 1.3904 5.5386 5.4999 5.4007 5.4364 5.3965 5.4098 5.5243 5.4503 5.8985 5.9360 6.0322 6.0544 6.0779 6.0709 6.0873 6.1101 6.1242 6.1479 6.1683 7.8796 0.1346 0.5678 0.2480 1.2543 1.9186 0.2765 1.0543 1.5084 0.5286 1.5044 0.7508 112.0010 7.0045 5.2497 6.2847 1.2272 6.5502 3.2211 4.9422 6.6873 7.9003 4.6058 8.7394 0.8688 20.1379 5.7754 2.4860 10.0476 0.4065 1.4711 9.3097 7.9037 43.8400 5.9844 21.4993 14.3913 21.9492 9.5190 10.4020 4.9419 4.1168 3.8118 5.9245 3.8559 8.2918 12.5541 1.7020 14.1196 14.3326 30.1484 13.6471 24.1101 12.6129 2.0381 3.6366 1.6070 3.5633 4.1831 13.4981 14.0870 7.1123 8.9881 29.1314 4.1086 24.5002 37.1542 20.5609 65.3626 35.8294 8.7591 25.4467 33.8311 2.9974 14.1770 36.4480 13.0545 43.5588 37.1142 104.2514 54.0864 54.4976 57.0544 33.0793 5.2491 8 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 0.05 -0.06 -0.08 0.01 0.00 -0.03 -0.01 0.06 -0.06 -0.01 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