Gaussian 09 GINC-KIMIK2073 CBGUSER 000107736 EM64L-G09RevD.01 1-Aug-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 196.15989999999994 0 1 AuxInfo=1/0/N:16,7,8,9,10,11,12,13,14,15,4,5,6,2,3,1/E:(2,3,4,5,6,7)(8,9)(11,12)(14,15)/CRV:1.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:38O1CCC3C3C3CCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4s5;s2;s2;s2;s3;s3;s3;s4;s5;s13s14;s15;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-644.inp" -scrdir="/scratch/" chk=000107736.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 000107736 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 2 3 3 3 3 4 4 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 6 4 7 8 9 5 10 11 12 6 13 6 14 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 15 35 15 36 16 37 38 1.2283 1.4967 1.5372 1.5382 1.5383 1.4965 1.5373 1.5383 1.5384 1.4996 1.3424 1.4996 1.3425 1.0967 1.0972 1.0933 1.0933 1.0968 1.0971 1.0967 1.0968 1.098 1.0967 1.0972 1.0933 1.0934 1.0967 1.097 1.0968 1.0968 1.0978 1.4521 1.0837 1.4519 1.0837 1.3435 1.086 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 4 4 4 7 7 8 5 5 5 10 10 11 2 2 6 3 3 6 1 1 4 2 2 2 17 17 18 2 2 2 20 20 21 2 2 2 23 23 24 3 3 3 26 26 27 3 3 3 29 29 30 3 3 3 32 32 33 4 4 15 5 5 15 13 13 14 15 15 37 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 9 8 9 9 10 11 12 11 12 12 6 13 13 6 14 14 4 5 5 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 35 35 15 36 36 14 16 16 37 38 38 109.3876 109.8895 109.8795 109.3345 109.3294 109.0039 109.3954 109.8931 109.8944 109.325 109.3242 108.9921 117.3777 123.1031 119.5192 117.3769 123.0995 119.5236 120.8813 120.8719 118.2468 111.3706 110.314 114.0456 106.9912 107.8215 105.9193 113.9595 111.2884 110.3815 107.7705 106.0005 107.0782 112.5825 112.5687 110.0341 109.5128 105.8803 105.8339 111.3707 110.3113 114.0472 106.9895 107.826 105.9174 113.9572 111.2896 110.3781 107.7662 106.0012 107.0871 112.5794 112.5573 110.0371 109.5046 105.8811 105.8551 121.5247 123.3738 115.1015 121.5189 123.3782 115.1029 119.6669 120.163 120.1701 121.8345 121.8302 116.3354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 7 7 8 8 9 9 4 4 4 8 8 8 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 10 10 11 11 12 12 5 5 5 11 11 11 12 12 12 5 5 5 10 10 10 12 12 12 5 5 5 10 10 10 11 11 11 2 2 13 13 2 2 6 6 3 3 14 14 3 3 6 6 4 4 35 35 5 5 36 36 13 13 14 14 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 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 13 13 13 13 6 6 6 6 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 6 13 6 13 6 13 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 6 14 6 14 6 14 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 1 5 1 5 15 35 15 35 1 4 1 4 15 36 15 36 14 16 14 16 13 16 13 16 37 38 37 38 60.0058 -120.0029 -60.0318 119.9595 -179.969 0.0223 51.7604 170.4111 -70.5478 172.1377 -69.2116 49.8295 -68.6015 50.0492 169.0903 69.747 -52.3663 -171.117 -50.3228 -172.4361 68.8131 -169.7847 68.1019 -50.6488 62.2268 -62.1485 -179.9274 -177.7126 57.912 -59.8669 -58.2475 177.3771 59.5982 60.0037 -120.0132 -60.0292 119.9539 -179.9635 0.0196 51.745 170.3919 -70.5703 172.1255 -69.2276 49.8102 -68.6368 50.0101 169.0479 69.7284 -52.3784 -171.1388 -50.3474 -172.4541 68.7855 -169.7903 68.1029 -50.6574 62.2117 -62.1411 -179.9414 -177.7122 57.9349 -59.8654 -58.2688 177.3783 59.578 0.0177 179.9916 -179.974 0.0 -179.9996 0.0063 -0.0085 179.9974 -0.0387 179.9874 179.9775 0.0036 -179.9814 0.0099 0.0014 179.9926 0.0136 -179.9955 -179.9919 -0.0009 -0.0098 179.9992 179.9983 0.0073 -179.9934 0.0128 -0.0025 -179.9963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49230 LenC2= 9269 LenP2D= 30536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.94D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00259 0.00260 0.00260 0.00265 0.00274 0.00329 0.00804 0.00823 0.00998 0.01347 0.01380 0.01623 0.01962 0.02015 0.02267 0.02272 0.02836 0.02836 0.04529 0.05106 0.05118 0.05172 0.05238 0.05251 0.05282 0.05391 0.05465 0.05469 0.05476 0.05612 0.05655 0.05656 0.05661 0.05661 0.05760 0.05928 0.06475 0.13482 0.14777 0.15222 0.15537 0.15731 0.15971 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16024 0.16060 0.16392 0.16516 0.23417 0.23439 0.24051 0.25000 0.25000 0.25003 0.27931 0.28230 0.28666 0.28689 0.28730 0.28790 0.29496 0.32113 0.32735 0.33329 0.33912 0.33957 0.33998 0.34004 0.34017 0.34036 0.34041 0.34042 0.34043 0.34046 0.34049 0.34050 0.34107 0.34414 0.34427 0.34431 0.34530 0.34682 0.35263 0.35304 0.35554 0.36522 0.37233 0.37512 0.43068 0.53239 0.56612 0.57156 0.77557 RFO step: Lambda=-5.42118256D-07. 1 2 0.00123079 0.00000079 0.00000085 0.00000062 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.42372 2.91871 2.94981 2.94977 2.93330 2.91871 2.94981 2.94978 2.93329 2.84229 2.60079 2.84230 2.60079 2.09050 2.09062 2.08017 2.08020 2.09048 2.09062 2.09089 2.09089 2.08791 2.09050 2.09061 2.08017 2.08019 2.09048 2.09063 2.09089 2.09089 2.08791 2.76311 2.06925 2.76311 2.06926 2.60425 2.07120 2.07120 1.91677 1.91664 1.95043 1.91305 1.88308 1.88314 1.91676 1.91669 1.95039 1.91307 1.88308 1.88312 2.08230 2.13365 2.06723 2.08234 2.13362 2.06723 2.09965 2.09968 2.08386 1.93559 1.91016 1.93505 1.88594 1.90037 1.89563 1.93505 1.93562 1.91017 1.90036 1.89559 1.88595 1.95512 1.95511 1.90111 1.89633 1.87644 1.87647 1.93559 1.91016 1.93506 1.88594 1.90037 1.89562 1.93506 1.93562 1.91017 1.90036 1.89559 1.88594 1.95512 1.95511 1.90111 1.89633 1.87645 1.87647 2.14345 2.10248 2.03725 2.14345 2.10248 2.03726 2.06115 2.11102 2.11101 2.12134 2.12134 2.04051 1.05291 -2.08884 -1.05201 2.08942 -3.14114 0.00030 1.04751 3.12657 -1.06589 -3.12859 -1.04953 1.04120 -1.08226 0.99680 3.08752 1.06642 -1.04698 -3.12609 -1.04076 3.12903 1.04992 -3.08705 1.08274 -0.99636 1.06842 -1.06770 -3.14125 -3.10590 1.04116 -1.03239 -1.04032 3.10675 1.03320 1.05265 -2.08901 -1.05231 2.08921 -3.14142 0.00010 1.04745 3.12651 -1.06596 -3.12858 -1.04952 1.04120 -1.08227 0.99679 3.08751 1.06656 -1.04684 -3.12593 -1.04063 3.12914 1.05005 -3.08692 1.08285 -0.99623 1.06835 -1.06776 -3.14131 -3.10601 1.04106 -1.03249 -1.04041 3.10666 1.03311 0.00043 3.14138 -3.14101 -0.00006 -3.14146 0.00017 -0.00003 -3.14158 -0.00059 -3.14154 3.14107 0.00012 3.14157 0.00006 -0.00009 3.14158 0.00006 -3.14156 -3.14157 -0.00001 0.00000 -3.14156 3.14152 -0.00004 -3.14155 0.00004 0.00001 -3.14158 -0.00006 0.00002 -0.00008 -0.00007 -0.00004 0.00002 -0.00008 -0.00008 -0.00003 0.00003 -0.00003 0.00002 -0.00003 0.00000 0.00007 0.00004 0.00002 0.00000 0.00007 0.00002 0.00001 0.00003 0.00000 0.00007 0.00003 0.00003 0.00000 0.00007 0.00002 0.00001 0.00003 0.00004 0.00003 0.00004 0.00003 -0.00003 0.00002 0.00002 -0.00004 -0.00001 0.00006 0.00003 0.00000 -0.00003 -0.00003 -0.00003 0.00006 0.00003 -0.00002 -0.00002 -0.00015 0.00016 -0.00001 -0.00017 0.00018 -0.00001 -0.00001 -0.00003 0.00004 0.00002 0.00003 -0.00007 -0.00001 0.00000 0.00004 -0.00007 0.00002 0.00002 0.00000 0.00005 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00007 -0.00001 0.00000 0.00004 -0.00007 0.00002 0.00002 0.00000 0.00005 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00002 0.00000 0.00002 -0.00004 -0.00003 -0.00001 -0.00004 -0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00000 0.00004 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00004 -0.00003 -0.00001 0.00001 -0.00004 -0.00003 -0.00001 -0.00005 -0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00000 0.00004 0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00051 0.00037 -0.00019 -0.00019 0.00013 0.00037 -0.00019 -0.00020 0.00014 0.00042 -0.00017 0.00041 -0.00017 0.00006 0.00003 0.00007 0.00005 0.00006 0.00004 0.00005 0.00005 -0.00001 0.00006 0.00003 0.00007 0.00006 0.00006 0.00003 0.00005 0.00005 -0.00001 0.00008 0.00009 0.00008 0.00009 -0.00008 0.00004 0.00004 -0.00022 -0.00010 0.00001 0.00016 0.00010 0.00006 -0.00020 -0.00014 0.00004 0.00014 0.00010 0.00008 -0.00055 0.00047 0.00008 -0.00058 0.00049 0.00009 0.00013 0.00011 -0.00025 0.00005 0.00018 -0.00023 -0.00010 -0.00036 0.00047 -0.00020 0.00003 0.00017 -0.00031 0.00043 -0.00011 -0.00012 -0.00011 0.00007 -0.00012 0.00015 0.00015 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0.00002 -0.00001 0.00008 0.00004 -0.00003 -0.00003 0.00001 0.00001 0.00026 -0.00024 -0.00007 -0.00005 -0.00026 -0.00024 -0.00008 -0.00005 -0.00026 -0.00012 0.00004 -0.00013 0.00004 -0.00004 0.00016 0.00002 0.00000 -0.00003 0.00015 0.00001 0.00001 0.00009 -0.00004 0.00016 0.00002 0.00001 -0.00003 0.00015 0.00001 0.00001 0.00009 0.00004 0.00004 0.00004 0.00004 0.00000 0.00003 0.00003 0.00003 0.00006 0.00016 0.00000 -0.00012 -0.00015 0.00003 0.00004 0.00019 -0.00001 -0.00011 -0.00014 0.00010 -0.00002 -0.00008 0.00007 0.00000 -0.00007 -0.00010 -0.00012 0.00022 0.00001 0.00012 -0.00020 0.00006 0.00002 -0.00001 -0.00024 0.00001 0.00012 -0.00002 0.00007 0.00006 -0.00006 -0.00004 0.00011 0.00001 0.00002 -0.00004 0.00001 0.00012 -0.00020 0.00007 0.00002 -0.00001 -0.00024 0.00002 0.00012 -0.00002 0.00007 0.00006 -0.00005 -0.00004 0.00011 0.00001 0.00001 -0.00003 -0.00010 0.00009 0.00002 -0.00011 0.00009 0.00002 0.00014 -0.00007 -0.00007 0.00001 0.00001 -0.00002 -0.00043 -0.00038 -0.00049 -0.00044 -0.00045 -0.00040 -0.00045 -0.00029 -0.00035 -0.00036 -0.00020 -0.00026 -0.00060 -0.00044 -0.00050 0.00049 0.00067 0.00051 0.00042 0.00059 0.00043 0.00064 0.00081 0.00066 -0.00033 -0.00027 -0.00027 -0.00027 -0.00020 -0.00021 -0.00041 -0.00035 -0.00035 -0.00038 -0.00037 -0.00041 -0.00040 -0.00038 -0.00038 -0.00039 -0.00023 -0.00029 -0.00033 -0.00017 -0.00023 -0.00057 -0.00040 -0.00046 0.00041 0.00059 0.00043 0.00036 0.00054 0.00038 0.00058 0.00076 0.00060 -0.00028 -0.00022 -0.00023 -0.00021 -0.00015 -0.00015 -0.00035 -0.00029 -0.00030 -0.00002 -0.00004 -0.00008 -0.00010 0.00006 -0.00004 0.00011 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00007 -0.00002 0.00007 -0.00002 -0.00004 -0.00005 0.00005 0.00004 -0.00006 -0.00005 0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00025 0.00013 -0.00026 -0.00024 -0.00013 0.00013 -0.00026 -0.00025 -0.00012 0.00029 -0.00013 0.00028 -0.00013 0.00002 0.00019 0.00009 0.00006 0.00003 0.00019 0.00006 0.00006 0.00008 0.00002 0.00019 0.00009 0.00006 0.00003 0.00018 0.00006 0.00006 0.00008 0.00012 0.00013 0.00012 0.00013 -0.00007 0.00007 0.00007 -0.00018 -0.00005 0.00017 0.00016 -0.00001 -0.00008 -0.00018 -0.00010 0.00022 0.00014 -0.00002 -0.00006 -0.00045 0.00045 0.00001 -0.00051 0.00049 0.00002 0.00004 0.00000 -0.00003 0.00006 0.00030 -0.00043 -0.00003 -0.00034 0.00045 -0.00044 0.00005 0.00029 -0.00033 0.00050 -0.00005 -0.00017 -0.00015 0.00019 -0.00011 0.00016 0.00011 0.00006 0.00030 -0.00043 -0.00003 -0.00034 0.00047 -0.00045 0.00005 0.00029 -0.00033 0.00050 -0.00004 -0.00017 -0.00015 0.00018 -0.00011 0.00016 0.00011 -0.00007 0.00005 0.00003 -0.00008 0.00005 0.00002 0.00016 -0.00008 -0.00008 0.00005 0.00005 -0.00010 -0.00078 -0.00063 -0.00083 -0.00068 -0.00080 -0.00065 -0.00191 -0.00172 -0.00123 -0.00198 -0.00179 -0.00130 -0.00200 -0.00181 -0.00132 0.00092 0.00160 0.00145 0.00107 0.00175 0.00160 0.00105 0.00173 0.00158 -0.00071 -0.00033 -0.00049 -0.00084 -0.00046 -0.00062 -0.00071 -0.00032 -0.00049 -0.00045 -0.00039 -0.00045 -0.00039 -0.00045 -0.00039 -0.00183 -0.00164 -0.00114 -0.00198 -0.00179 -0.00129 -0.00198 -0.00180 -0.00130 0.00073 0.00142 0.00125 0.00093 0.00162 0.00145 0.00091 0.00159 0.00143 -0.00064 -0.00026 -0.00043 -0.00073 -0.00035 -0.00052 -0.00061 -0.00023 -0.00040 -0.00042 0.00017 -0.00057 0.00002 -0.00004 -0.00015 0.00011 -0.00001 0.00050 -0.00009 0.00044 -0.00015 0.00010 -0.00005 0.00016 0.00001 -0.00010 -0.00008 0.00000 0.00003 -0.00004 -0.00006 0.00010 0.00007 -0.00003 -0.00003 0.00000 0.00000 2.42346 2.91884 2.94955 2.94953 2.93317 2.91884 2.94955 2.94953 2.93317 2.84258 2.60066 2.84257 2.60066 2.09052 2.09080 2.08026 2.08025 2.09051 2.09081 2.09095 2.09094 2.08799 2.09052 2.09080 2.08026 2.08025 2.09051 2.09081 2.09095 2.09094 2.08799 2.76323 2.06938 2.76323 2.06938 2.60418 2.07127 2.07127 1.91659 1.91659 1.95060 1.91321 1.88306 1.88305 1.91658 1.91659 1.95061 1.91320 1.88307 1.88306 2.08184 2.13410 2.06724 2.08183 2.13411 2.06724 2.09969 2.09967 2.08382 1.93565 1.91046 1.93463 1.88590 1.90003 1.89609 1.93462 1.93567 1.91046 1.90003 1.89609 1.88590 1.95495 1.95496 1.90130 1.89622 1.87661 1.87659 1.93565 1.91046 1.93462 1.88591 1.90003 1.89609 1.93461 1.93567 1.91046 1.90003 1.89609 1.88590 1.95495 1.95496 1.90130 1.89622 1.87660 1.87658 2.14338 2.10253 2.03728 2.14338 2.10253 2.03728 2.06131 2.11094 2.11094 2.12139 2.12139 2.04041 1.05214 -2.08947 -1.05284 2.08874 3.14125 -0.00036 1.04560 3.12485 -1.06712 -3.13056 -1.05131 1.03990 -1.08426 0.99499 3.08620 1.06733 -1.04539 -3.12464 -1.03968 3.13078 1.05153 -3.08599 1.08447 -0.99478 1.06771 -1.06803 3.14144 -3.10674 1.04070 -1.03301 -1.04102 3.10643 1.03271 1.05220 -2.08941 -1.05276 2.08882 3.14132 -0.00029 1.04562 3.12487 -1.06710 -3.13056 -1.05131 1.03990 -1.08426 0.99499 3.08621 1.06730 -1.04543 -3.12468 -1.03970 3.13076 1.05151 -3.08602 1.08445 -0.99481 1.06771 -1.06803 3.14144 -3.10674 1.04071 -1.03301 -1.04102 3.10643 1.03271 0.00000 3.14155 -3.14158 -0.00004 -3.14151 0.00002 0.00007 -3.14159 -0.00010 3.14155 3.14151 -0.00003 -3.14151 0.00002 0.00007 -3.14159 -0.00004 3.14155 -3.14157 0.00002 -0.00003 3.14156 -3.14156 0.00003 -3.14158 0.00001 0.00001 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000036 0.006477 0.001231 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.414564e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 2 3 3 3 3 4 4 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 6 4 7 8 9 5 10 11 12 6 13 6 14 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 15 35 15 36 16 37 38 1.2826 1.5445 1.561 1.561 1.5522 1.5445 1.561 1.561 1.5522 1.5041 1.3763 1.5041 1.3763 1.1062 1.1063 1.1008 1.1008 1.1062 1.1063 1.1064 1.1064 1.1049 1.1062 1.1063 1.1008 1.1008 1.1062 1.1063 1.1064 1.1064 1.1049 1.4622 1.095 1.4622 1.095 1.3781 1.096 1.096 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 4 4 4 7 7 8 5 5 5 10 10 11 2 2 6 3 3 6 1 1 4 2 2 2 17 17 18 2 2 2 20 20 21 2 2 2 23 23 24 3 3 3 26 26 27 3 3 3 29 29 30 3 3 3 32 32 33 4 4 15 5 5 15 13 13 14 15 15 37 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 9 8 9 9 10 11 12 11 12 12 6 13 13 6 14 14 4 5 5 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 35 35 15 36 36 14 16 16 37 38 38 109.8231 109.8152 111.7512 109.6096 107.8924 107.8958 109.8221 109.8182 111.7491 109.6106 107.8927 107.8946 119.307 122.2494 118.4437 119.3092 122.2475 118.4433 120.301 120.3028 119.3962 110.9011 109.4438 110.8704 108.0563 108.8834 108.6119 110.8703 110.903 109.4448 108.8823 108.6095 108.0568 112.0201 112.0197 108.9257 108.6519 107.5122 107.5141 110.9012 109.4439 110.8707 108.0564 108.8834 108.6112 110.8708 110.9029 109.4445 108.8826 108.6096 108.0564 112.0198 112.0197 108.9258 108.6518 107.5125 107.514 122.8105 120.4634 116.7261 122.8108 120.4631 116.7261 118.0955 120.9523 120.9522 121.5437 121.5437 116.9126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 7 7 8 8 9 9 4 4 4 8 8 8 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 10 10 11 11 12 12 5 5 5 11 11 11 12 12 12 5 5 5 10 10 10 12 12 12 5 5 5 10 10 10 11 11 11 2 2 13 13 2 2 6 6 3 3 14 14 3 3 6 6 4 4 35 35 5 5 36 36 13 13 14 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 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 13 13 13 13 14 14 14 14 15 15 15 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 13 13 13 13 6 6 6 6 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 6 13 6 13 6 13 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 6 14 6 14 6 14 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 1 5 1 5 15 35 15 35 1 4 1 4 15 36 15 36 14 16 14 16 13 16 13 16 37 38 37 60.3274 -119.6818 -60.2759 119.715 180.0262 0.017 60.0178 179.1392 -61.0711 -179.2547 -60.1334 59.6564 -62.009 57.1123 176.9021 61.1011 -59.9877 -179.1115 -59.6311 179.2801 60.1562 -176.8747 62.0365 -57.0873 61.2159 -61.175 180.0194 -177.9551 59.6541 -59.1516 -59.6057 178.0035 59.1979 60.3126 -119.6916 -60.2931 119.7028 180.0099 0.0057 60.0142 179.1358 -61.075 -179.2547 -60.1331 59.6561 -62.0097 57.1119 176.9011 61.1096 -59.9798 -179.1028 -59.6239 179.2867 60.1637 -176.8677 62.043 -57.08 61.2122 -61.1784 180.016 -177.961 59.6484 -59.1572 -59.611 177.9984 59.1928 0.0245 179.9878 -179.9667 -0.0034 -179.9926 0.0098 -0.0017 -179.9993 -0.0339 180.0028 179.9701 0.0067 -180.001 0.0035 -0.0051 -180.0006 0.0035 180.0017 -179.9988 -0.0006 0.0002 180.002 -180.0042 -0.0024 -179.9975 0.0024 0.0006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 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5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13241 0.85921 0.96677 0.86067 1.36158 1.08129 0.96878 0.40687 0.19333 0.35625 1.17430 0.81391 0.72691 0.49047 0.85921 0.87338 0.87138 0.02364 -0.01702 -0.00342 1.17430 0.81391 0.72690 0.49054 0.85927 0.87339 0.87134 0.02361 -0.01699 -0.00334 1.17439 0.81364 0.75470 0.43169 0.90652 0.94447 0.74566 -0.15580 -0.20301 0.23279 1.17439 0.81364 0.75471 0.43166 0.90657 0.94446 0.74564 -0.15583 -0.20294 0.23280 1.17449 0.81350 0.77931 0.43238 0.94230 0.86924 0.70698 0.10579 0.11547 0.15065 1.17422 0.81423 0.72461 0.70615 0.93490 0.91236 0.87501 0.22740 0.22293 0.16239 1.17422 0.81424 0.72463 0.70597 0.93483 0.91178 0.87507 0.22747 0.22190 0.16268 1.17423 0.81419 0.72488 0.71666 0.89037 0.90799 0.92015 0.21092 0.20352 0.22205 1.17422 0.81423 0.72460 0.70618 0.93487 0.91232 0.87499 0.22735 0.22294 0.16243 1.17422 0.81424 0.72463 0.70597 0.93485 0.91175 0.87505 0.22748 0.22191 0.16268 1.17423 0.81419 0.72488 0.71664 0.89041 0.90800 0.92012 0.21086 0.20353 0.22203 1.17433 0.81372 0.74931 0.61512 0.92675 0.95671 0.75824 0.15219 0.23621 0.24583 1.17433 0.81372 0.74931 0.61509 0.92678 0.95669 0.75825 0.15214 0.23631 0.24584 1.17435 0.81381 0.76544 0.31753 0.92386 0.95046 0.75121 -0.43161 -0.14516 0.19018 1.17439 0.81403 0.75617 0.66514 0.96054 0.95401 0.71314 0.32085 0.13789 0.27167 0.51505 0.27131 0.51525 0.27459 0.51122 0.21863 0.51133 0.21893 0.51501 0.27176 0.51519 0.27467 0.51544 0.26597 0.51546 0.26597 0.51479 0.25435 0.51503 0.27134 0.51523 0.27465 0.51119 0.21864 0.51129 0.21903 0.51503 0.27171 0.51524 0.27458 0.51541 0.26605 0.51545 0.26600 0.51487 0.25421 0.52202 0.20644 0.52201 0.20644 0.51815 0.25262 0.51807 0.25279 0.0000 -2.9051 0.0010 2.9051 -91.9572 -95.9848 -101.0029 -0.0004 -0.0164 0.0014 4.3578 0.3302 -4.6880 -0.0004 -0.0164 0.0014 -0.0065 -46.3199 -0.0064 -0.0026 -5.3857 0.0046 0.0013 0.1895 0.0035 0.0092 -3259.2358 -1513.6913 -462.7387 -0.0199 -0.1873 0.0149 0.0013 -0.1379 -0.0004 -784.1422 -642.0213 -367.2143 0.0076 0.0243 0.0042 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:16,7,8,9,10,11,12,13,14,15,4,5,6,2,3,1/E:(2,3,4,5,6,7)(8,9)(11,12)(14,15)/CRV:1.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:38O1CCC3C3C3CCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4s5;s2;s2;s2;s3;s3;s3;s4;s5;s13s14;s15;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.917057 0.000000 2.917149 5.261780 0.000000 2.419474 1.544515 4.006417 0.000000 2.419501 4.006397 1.544517 2.597176 0.000000 1.282576 2.630967 2.631004 1.504074 1.504080 0.000000 3.026434 1.560972 5.573052 2.541130 4.537096 3.141073 0.000000 3.024975 1.560953 5.572159 2.540993 4.536420 3.140423 2.551216 0.000000 4.446108 1.552235 6.556888 2.563559 5.157852 3.967002 2.516923 2.516963 0.000000 3.025785 5.572730 1.560973 4.536921 2.541118 3.140962 6.008026 5.438375 6.948586 0.000000 3.025917 5.572586 1.560957 4.536733 2.541044 3.140691 5.439167 6.006795 6.948712 2.551235 0.000000 4.446182 6.556844 1.552231 5.157816 2.563527 3.967000 6.948938 6.948193 7.712801 2.516926 2.516944 0.000000 3.639833 2.558948 4.443453 1.376278 2.899593 2.475532 3.618054 3.618162 2.867608 5.170232 5.170151 5.250296 0.000000 3.639847 4.443445 2.558926 2.899588 1.376277 2.475532 5.170343 5.169946 5.250361 3.618095 3.618106 2.867519 2.507912 0.000000 4.169052 3.922181 3.922169 2.492577 2.492580 2.886476 4.847140 4.847077 4.324262 4.847127 4.847115 4.324169 1.462175 1.462175 0.000000 5.547161 5.029951 5.029927 3.738478 3.738478 4.264585 5.989867 5.989962 5.098092 5.989885 5.989931 5.097975 2.471823 2.471821 1.378109 0.000000 3.594476 2.211902 5.746359 2.797473 4.659408 3.470905 1.106243 3.523781 2.781054 6.441582 5.504412 6.997234 3.572289 5.115461 4.703415 5.727937 0.000000 3.902111 2.193231 6.600424 3.499710 5.601558 4.163043 1.106306 2.782161 2.717772 6.913879 6.425158 8.012015 4.523888 6.239982 5.839880 6.927439 1.790629 0.000000 2.330726 2.207406 4.987211 2.803269 4.210715 2.832675 1.100779 2.797767 3.489869 5.338897 4.677854 6.441497 4.054575 5.096262 5.088640 6.348478 1.795468 1.792473 0.000000 2.328922 2.207398 4.986463 2.803350 4.210266 2.832181 2.797561 1.100792 3.489898 4.677481 5.337398 6.440978 4.054922 5.096173 5.088884 6.348879 3.820987 3.136034 2.592958 0.000000 3.592020 2.211904 5.744467 2.797086 4.657920 3.469568 3.523796 1.106236 2.781363 5.502326 6.439485 6.995562 3.572367 5.114474 4.703114 5.727970 4.387444 3.796565 3.821042 1.795462 0.000000 3.901203 2.193230 6.599815 3.499617 5.601096 4.162669 2.782363 1.106311 2.717633 6.424593 6.913071 8.011479 4.523889 6.239662 5.839761 6.927404 3.796603 2.554492 3.136646 1.792461 1.790633 0.000000 4.902043 2.218452 6.764542 2.853376 5.319647 4.283417 3.505762 2.775497 1.106450 7.064891 7.382603 7.815713 2.832434 5.242795 4.194078 4.806849 3.814402 3.741597 4.377175 3.807623 2.581222 3.066808 0.000000 4.902534 2.218447 6.764644 2.853047 5.319573 4.283417 2.775833 3.505797 1.106449 7.382577 7.065421 7.815668 2.831633 5.242438 4.193392 4.805959 2.581268 3.067666 3.807763 4.377194 3.814461 3.741720 1.797643 0.000000 5.043748 2.177771 7.419803 3.509121 6.094826 4.791788 2.723911 2.724363 1.104874 7.708721 7.708713 8.658336 3.963949 6.300187 5.423788 6.194917 3.106528 2.455924 3.726833 3.727058 3.107549 2.456240 1.783449 1.783470 0.000000 3.593422 5.745752 2.211905 4.659032 2.797430 3.470655 6.441305 5.503324 6.996544 1.106244 3.523798 2.781067 5.115204 3.572357 4.703363 5.727956 6.915221 7.333322 5.909242 4.851235 5.343014 6.523916 6.937953 7.484939 7.794304 0.000000 3.901671 6.600176 2.193233 5.601434 3.499701 4.162987 6.914012 6.424392 8.011730 1.106305 2.782180 2.717774 6.239891 4.523901 5.839853 6.927425 7.333765 7.795503 6.150825 5.585459 6.522811 7.364367 8.158633 8.435634 8.743578 1.790629 0.000000 2.329860 4.986898 2.207412 4.210581 2.803290 2.832588 5.338819 4.677117 6.441155 1.100781 2.797793 3.489874 5.096215 4.054659 5.088690 6.348562 5.909395 6.150606 4.601534 3.799921 4.849636 5.585385 6.632320 6.975286 7.087018 1.795470 1.792467 0.000000 2.330199 4.987081 2.207405 4.210753 2.803487 2.832592 4.678412 5.337625 6.441680 2.797531 1.100788 3.489880 5.096543 4.054985 5.089068 6.349001 4.852402 5.586356 3.800803 4.599797 5.907328 6.149894 6.975552 6.633470 7.087371 3.820971 3.135968 2.592934 0.000000 3.593175 5.744996 2.211906 4.658259 2.797081 3.469812 5.503232 6.439597 6.996247 3.523810 1.106236 2.781393 5.114673 3.572218 4.703084 5.727850 5.344254 6.523736 4.850412 5.907183 6.912886 7.332015 7.484780 6.938077 7.793757 4.387454 3.796612 3.821038 1.795461 0.000000 3.902074 6.600249 2.193232 5.601397 3.499653 4.162937 6.425459 6.913058 8.011988 2.782444 1.106312 2.717547 6.239835 4.523791 5.839750 6.927305 6.525091 7.365222 5.586235 6.149680 7.331844 7.794989 8.435717 8.159257 8.743761 3.796667 2.554583 3.136764 1.792460 1.790629 0.000000 4.902414 6.764633 2.218446 5.319667 2.853303 4.283446 7.065392 7.382240 7.815896 3.505765 2.775513 1.106450 5.242731 2.832204 4.193891 4.806587 6.938804 8.159110 6.632763 6.974984 7.484250 8.435404 7.967046 7.761410 8.797293 3.814389 3.741626 4.377179 3.807655 2.581293 3.066750 0.000000 4.902257 6.764407 2.218444 5.319418 2.853034 4.283337 7.382727 7.064702 7.815432 2.775791 3.505783 1.106450 5.242306 2.831652 4.193336 4.805924 7.485420 8.435686 6.975459 6.632606 6.937176 8.158532 7.760987 7.966280 8.796945 2.581234 3.067594 3.807737 4.377184 3.814502 3.741628 1.797643 0.000000 5.043862 7.419788 2.177769 6.094815 3.509099 4.791812 7.709137 7.708189 8.658356 2.723964 2.724297 1.104873 6.300138 3.963865 5.423700 6.194792 7.795076 8.743926 7.087438 7.086668 7.793047 8.743231 8.797107 8.797220 9.561534 3.106617 2.455983 3.726872 3.726969 3.107539 2.456094 1.783452 1.783469 0.000000 4.557319 2.779320 5.537014 2.149711 3.992657 3.485292 3.892315 3.892738 2.452761 6.233598 6.233529 6.295417 1.095002 3.482816 2.185654 2.671211 3.766583 4.623985 4.569041 4.569618 3.767356 4.624185 2.239740 2.238399 3.536071 6.122390 7.313177 6.118987 6.119345 6.121864 7.313124 6.232434 6.231978 7.360556 0.000000 4.557340 5.537008 2.779278 3.992654 2.149708 3.485293 6.233734 6.233297 6.295490 3.892421 3.892547 2.452638 3.482817 1.095004 2.185656 2.671209 6.122696 7.313293 6.119056 6.118937 6.121622 7.312925 6.232494 6.232137 7.360615 3.766807 4.624037 4.569172 4.569545 3.767037 4.623927 2.239331 2.238535 3.535939 4.358598 0.000000 6.191419 6.027678 5.148078 4.650132 4.095334 4.927321 6.935677 6.935670 6.182244 6.159725 6.159831 4.879546 3.478015 2.722384 2.163528 1.096032 6.651377 7.914421 7.200011 7.200335 6.651192 7.914311 5.885711 5.884918 7.281999 5.852820 6.991311 6.688875 6.689336 5.852925 6.991179 4.487700 4.486955 5.929854 3.765547 2.456977 0.000000 6.191415 5.148117 6.027660 4.095338 4.650134 4.927323 6.159655 6.159963 4.879680 6.935665 6.935692 6.182130 2.722388 3.478015 2.163529 1.096033 5.852678 6.991290 6.688748 6.689323 5.853183 6.991397 4.488052 4.486927 5.930008 6.651330 7.914385 7.200073 7.200520 6.651142 7.914266 5.885485 5.884848 7.281879 2.456982 3.765546 1.868168 0.000000 0.7562283 0.3928521 0.2927197 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= 201 201 201 201 201 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 9870 NPrTT= 49230 LenC2= 9207 LenP2D= 30231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.25D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 200 200 200 200 200 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -658.644882480228 -658.797702731970 -0.152820251742 -658.870140105657 -0.072437373686 -656.317494681219 2.552645424438 -658.861720235987 -2.544225554768 -659.056717846195 -0.194997610208 -659.063058014948 -0.006340168753 -659.073677390515 -0.010619375567 -659.075186703662 -0.001509313147 -659.075229250360 -0.000042546698 -659.075231681858 -0.000002431498 -659.074892203678 0.000339478181 -659.074892705957 -0.000000502279 -659.074891640568 0.000001065389 -659.074892910866 -0.000001270298 -659.074892944117 -0.000000033251 -659.074892945561 -0.000000001444 -659.074892945792 -0.000000000231 -659.074892945797 -0.000000000005 -659.074892945806 -0.000000000009 -659.074892946 20 6.566454258580e+02 -3.842141866838e+03 1.371377828968e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 402653184 MDV= 183882758 LenX= 183882758 LenY= 183840701 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.09522917e-06 -1.14295027e+00 3.97039405e-04 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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000018590 0.066214873 0.000009642 0.008469851 0.004793576 -0.000262459 -0.008608838 0.004923712 0.000282723 -0.010052056 0.020497088 -0.000689120 0.010104971 0.020324629 0.000729265 -0.000002583 -0.063723739 -0.000040036 0.007043127 0.006285803 0.010829150 0.005670004 0.005725371 -0.010244222 0.010452273 0.005743134 0.000473035 -0.007062418 0.006293197 -0.010834018 -0.005536147 0.005753624 0.010173755 -0.010284223 0.005617110 -0.000436813 -0.009226206 -0.023216771 0.000014225 0.009180302 -0.023083182 0.000013709 0.000073574 0.017319819 -0.000025930 0.000119795 -0.029885540 0.000010080 -0.000772873 -0.004071655 0.005313650 0.007601446 0.000945481 -0.000512925 -0.006398744 0.000371097 -0.003618979 -0.006387731 0.000522500 0.003477130 -0.000572999 -0.004017134 -0.005327430 0.007507254 0.000892952 0.000722176 -0.002006785 -0.004511670 -0.004147985 -0.001959841 -0.004585272 0.004115097 0.003541063 0.004986642 -0.000016482 0.000775253 -0.004053603 -0.005293683 -0.007576508 0.000928144 0.000514943 0.006383558 0.000342700 0.003614441 0.006334789 0.000468484 -0.003478923 0.000569472 -0.004042966 0.005358378 -0.007567301 0.000922953 -0.000710814 0.002009029 -0.004479515 0.004106975 0.001931625 -0.004568687 -0.004107931 -0.003643698 0.005045620 -0.000000893 0.007572883 -0.001277458 -0.000031326 -0.007579850 -0.001267535 0.000025216 -0.005862999 -0.004104238 -0.000015897 0.005742943 -0.004029545 0.000012276 0.066214873 0.011172145 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -659.091684420395 -659.091801396271 -0.000116975876 -659.091798685265 0.000002711006 -659.091802402909 -0.000003717644 -659.091696062064 0.000106340845 -659.091692983707 0.000003078357 -659.091696844271 -0.000003860565 -659.091697007241 -0.000000162970 -659.091697036532 -0.000000029291 -659.091697037306 -0.000000000774 -659.091697037817 -0.000000000511 -659.091697037821 -0.000000000005 -659.091697037826 -0.000000000005 -659.091697038 13 6.555249869821e+02 -3.797831350674e+03 1.349889876872e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 402653184 MDV= 183882758 LenX= 183882758 LenY= 183840701 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.741433 -9.979395 -9.936947 -9.923962 -9.920737 -9.920719 -9.918126 -9.918117 -9.917320 -9.917305 -9.881904 -9.881902 -9.869947 -9.869938 -9.869928 -9.869910 -0.933399 -0.787914 -0.749164 -0.734465 -0.686894 -0.672735 -0.613408 -0.613146 -0.603813 -0.603371 -0.589581 -0.559772 -0.533408 -0.489229 -0.470821 -0.448468 -0.435230 -0.408763 -0.405778 -0.387047 -0.382143 -0.381879 -0.380284 -0.375166 -0.367283 -0.355702 -0.336077 -0.335950 -0.333325 -0.330760 -0.323783 -0.321003 -0.316640 -0.308467 -0.298957 -0.291376 -0.285639 -0.285138 -0.281600 -0.276868 -0.274383 -0.232399 -0.214165 -0.189479 -0.122396 -0.035922 -0.012955 0.083288 0.084733 0.088459 0.090808 0.108318 0.110315 0.119367 0.124947 0.125987 0.131249 0.138206 0.140994 0.144574 0.157259 0.161724 0.162418 0.162708 0.165597 0.171029 0.173548 0.176310 0.178763 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22.648031 22.649191 22.655655 22.688791 22.716023 22.718735 22.765752 22.790815 41.594105 29.116353 15.954511 15.954022 15.954802 15.952729 15.954668 15.960015 15.960885 15.951754 15.953305 15.955973 15.956186 15.956265 15.956045 15.956666 15.956481 2.581890 1.528448 1.383917 1.448301 1.526818 1.577012 1.381032 1.321032 1.329989 1.334967 1.644971 1.417042 1.420388 1.454181 1.421401 1.226336 1.276141 1.023607 1.413307 0.976766 0.963816 1.275089 1.067527 1.287339 1.103837 1.135499 1.204844 1.843627 0.992758 1.051238 1.011402 1.165692 1.175884 1.057720 1.273484 1.416274 1.194619 1.444331 1.282845 1.331196 1.317535 1.231531 1.467257 2.328941 1.616197 1.481434 1.694759 1.665327 1.143033 1.078585 1.035458 1.184043 1.102273 1.278596 1.130573 1.272109 1.242582 1.095972 1.247088 1.315080 0.953585 1.090519 1.252602 1.353793 1.165207 1.080811 0.886950 0.981361 0.836723 0.976895 1.350090 1.330594 0.962474 1.508615 1.194970 1.282648 1.367161 1.289234 1.038475 1.417596 1.508200 1.478609 1.496562 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1 04:40:17 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.187172 0.187244 0.187074 0.354972 0.354917 -0.090111 -0.754200 -0.752786 -0.784958 -0.754137 -0.752784 -0.784889 -0.628404 -0.628434 0.689932 -0.767853 0.213642 0.210164 0.270154 0.269737 0.213230 0.210140 0.218597 0.218567 0.230855 0.213628 0.210124 0.270166 0.269684 0.213254 0.210184 0.218545 0.218545 0.230918 0.271540 0.271550 0.229229 0.229138 0.00000 -9.92072 -9.91813 -9.91812 -9.91732 -9.91730 -9.88190 -9.88190 -9.86995 -9.86994 -9.86993 -9.86991 -0.93340 -0.78791 -0.74916 -0.73447 -0.68689 -0.67273 -0.61341 -0.61315 -0.60381 -0.60337 -0.58958 -0.55977 -0.53341 -0.48923 -0.47082 -0.44847 -0.43523 -0.40876 -0.40578 -0.38705 -0.38214 -0.38188 -0.38028 -0.37517 -0.36728 -0.35570 -0.33608 -0.33595 -0.33332 -0.33076 -0.32378 -0.32100 -0.31664 -0.30847 -0.29896 -0.29138 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2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13251 0.85915 0.96942 0.88564 1.35696 1.04631 0.96613 0.42730 0.21866 0.37114 1.17439 0.81394 0.72403 0.52617 0.83677 0.86064 0.86210 0.03458 0.01252 0.01015 1.17439 0.81394 0.72403 0.52617 0.83677 0.86063 0.86209 0.03459 0.01251 0.01016 1.17446 0.81372 0.75277 0.47573 0.89308 0.92584 0.73644 -0.15926 -0.20338 0.22993 1.17446 0.81372 0.75277 0.47574 0.89307 0.92584 0.73644 -0.15927 -0.20339 0.22993 1.17457 0.81355 0.77648 0.47261 0.93104 0.85129 0.69743 0.11286 0.10435 0.17492 1.17426 0.81426 0.72371 0.71267 0.93262 0.90225 0.86597 0.22801 0.20954 0.15781 1.17426 0.81426 0.72370 0.71270 0.93261 0.90224 0.86601 0.22796 0.20957 0.15786 1.17427 0.81421 0.72397 0.71707 0.88393 0.90226 0.91439 0.20044 0.19829 0.22128 1.17426 0.81426 0.72371 0.71268 0.93263 0.90225 0.86597 0.22800 0.20955 0.15782 1.17426 0.81426 0.72371 0.71269 0.93258 0.90225 0.86602 0.22795 0.20957 0.15785 1.17427 0.81421 0.72397 0.71707 0.88393 0.90226 0.91439 0.20044 0.19830 0.22128 1.17438 0.81377 0.74837 0.63968 0.92231 0.94146 0.74887 0.14420 0.22186 0.25218 1.17438 0.81377 0.74837 0.63968 0.92232 0.94146 0.74887 0.14421 0.22185 0.25219 1.17440 0.81388 0.76340 0.36054 0.91517 0.93540 0.74770 -0.41960 -0.14962 0.19769 1.17445 0.81408 0.75716 0.67508 0.95646 0.93851 0.69965 0.31154 0.13417 0.27333 0.51112 0.28186 0.51129 0.28536 0.50783 0.22295 0.50780 0.22288 0.51113 0.28186 0.51129 0.28539 0.51178 0.27472 0.51179 0.27477 0.51118 0.26499 0.51112 0.28187 0.51129 0.28537 0.50782 0.22291 0.50782 0.22293 0.51113 0.28185 0.51129 0.28538 0.51178 0.27473 0.51179 0.27475 0.51118 0.26499 0.51683 0.22085 0.51683 0.22085 0.51262 0.25775 0.51262 0.25775 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.233223 0.144708 0.144698 0.360670 0.360683 -0.109097 -0.721106 -0.721179 -0.750123 -0.721127 -0.721142 -0.750130 -0.607090 -0.607076 0.661044 -0.734423 0.207017 0.203351 0.269222 0.269318 0.207013 0.203314 0.213502 0.213447 0.223826 0.207011 0.203335 0.269270 0.269249 0.207026 0.203330 0.213487 0.213465 0.223828 0.262318 0.262321 0.229631 0.229631 0.00000 -1.07098200e-04 -1.34607096e+00 2.91296509e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0003 -3.4214 0.0007 3.4214 -91.3835 -96.1786 -101.8950 -0.0004 0.0141 0.0017 5.1022 0.3071 -5.4094 -0.0004 0.0141 0.0017 -0.0098 -55.9870 -0.0252 -0.0037 -3.2572 -0.0035 -0.0033 -0.7789 -0.0035 -0.0042 -3438.2407 -1550.5135 -473.1064 0.0099 -1.7679 0.0089 0.0238 -1.9744 0.0211 -818.7585 -676.6539 -381.5189 0.0074 -0.5430 0.0020 0 -659.091697 5.349E-9 4.265E-5 3.7933923,0.2283281,-4.0217203,-0.0002978,0.0104645,0.0012925 C01 [X(C15H22O1)] -0.0001071 -1.346071 0.0002913 @ -0.000007908 -0.000062940 0.000044354 -0.000055965 0.000077001 -0.000003190 0.000056837 0.000076514 -0.000001917 0.000058477 -0.000123319 0.000019662 -0.000055661 -0.000118906 0.000023792 -0.000002364 0.000143783 -0.000074639 0.000016547 -0.000071568 -0.000070982 0.000039321 -0.000040039 0.000060200 0.000016488 0.000101442 -0.000003527 -0.000024033 -0.000062601 0.000068383 -0.000029908 -0.000049531 -0.000069409 -0.000020919 0.000101626 0.000002647 -0.000014741 0.000047793 0.000008781 0.000016480 0.000045438 -0.000002296 0.000000025 -0.000011979 0.000002422 0.000000390 0.000070372 0.000000151 -0.000026253 0.000014373 0.000006912 0.000071319 0.000014107 0.000020017 -0.000066798 -0.000015962 -0.000014992 -0.000054373 -0.000035217 0.000016368 -0.000023451 0.000010446 -0.000010004 0.000077324 0.000005984 -0.000020806 -0.000019178 -0.000015269 -0.000009275 -0.000007645 -0.000008573 0.000012265 0.000031464 0.000011659 0.000002124 0.000025772 0.000013584 -0.000006351 -0.000075638 0.000011826 -0.000020440 0.000063129 -0.000022501 0.000015576 0.000063625 -0.000029018 -0.000015949 0.000024530 0.000011745 0.000009926 -0.000072788 0.000008658 0.000019687 0.000016661 -0.000014106 0.000009988 0.000008651 -0.000008626 -0.000011286 -0.000031753 0.000011420 -0.000002129 0.000021505 -0.000023774 -0.000005974 -0.000018902 -0.000023833 -0.000000015 -0.000015340 -0.000020110 0.000000546 0.000015069 -0.000019901 -0.000000623 196.15989999999994 AuxInfo=1/0/N:16,7,8,9,10,11,12,13,14,15,4,5,6,2,3,1/E:(2,3,4,5,6,7)(8,9)(11,12)(14,15)/CRV:1.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:38O1CCC3C3C3CCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4s5;s2;s2;s2;s3;s3;s3;s4;s5;s13s14;s15;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000107736 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.15989999999994 0 1 AuxInfo=1/0/N:16,7,8,9,10,11,12,13,14,15,4,5,6,2,3,1/E:(2,3,4,5,6,7)(8,9)(11,12)(14,15)/CRV:1.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:38O1CCC3C3C3CCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4s5;s2;s2;s2;s3;s3;s3;s4;s5;s13s14;s15;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5893.inp" -scrdir="/scratch/" chk=000107736-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000107736 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000043 0.006090 0.001381 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.976337e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1133.3247791213 204 472 204 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:16,7,8,9,10,11,12,13,14,15,4,5,6,2,3,1/E:(2,3,4,5,6,7)(8,9)(11,12)(14,15)/CRV:1.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:38O1CCC3C3C3CCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4s5;s2;s2;s2;s3;s3;s3;s4;s5;s13s14;s15;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.917057 0.000000 2.917150 5.261780 0.000000 2.419474 1.544515 4.006417 0.000000 2.419501 4.006397 1.544517 2.597175 0.000000 1.282576 2.630967 2.631005 1.504073 1.504080 0.000000 3.026434 1.560972 5.573052 2.541130 4.537096 3.141073 0.000000 3.024974 1.560953 5.572159 2.540992 4.536419 3.140422 2.551216 0.000000 4.446108 1.552235 6.556888 2.563560 5.157852 3.967002 2.516923 2.516963 0.000000 3.025785 5.572730 1.560973 4.536920 2.541118 3.140962 6.008026 5.438375 6.948586 0.000000 3.025917 5.572586 1.560957 4.536733 2.541044 3.140691 5.439167 6.006794 6.948712 2.551235 0.000000 4.446182 6.556844 1.552231 5.157815 2.563527 3.967000 6.948938 6.948192 7.712801 2.516926 2.516944 0.000000 3.639834 2.558948 4.443454 1.376278 2.899594 2.475533 3.618054 3.618162 2.867608 5.170233 5.170151 5.250296 0.000000 3.639847 4.443444 2.558926 2.899588 1.376277 2.475532 5.170343 5.169945 5.250361 3.618095 3.618105 2.867519 2.507912 0.000000 4.169052 3.922180 3.922169 2.492577 2.492579 2.886476 4.847140 4.847077 4.324261 4.847127 4.847115 4.324169 1.462175 1.462175 0.000000 5.547162 5.029951 5.029927 3.738479 3.738479 4.264586 5.989868 5.989962 5.098093 5.989886 5.989932 5.097975 2.471823 2.471822 1.378110 0.000000 3.594476 2.211902 5.746358 2.797473 4.659407 3.470905 1.106244 3.523782 2.781054 6.441582 5.504411 6.997233 3.572289 5.115461 4.703415 5.727937 0.000000 3.902110 2.193231 6.600423 3.499709 5.601557 4.163042 1.106305 2.782160 2.717772 6.913879 6.425158 8.012015 4.523888 6.239981 5.839880 6.927439 1.790629 0.000000 2.330725 2.207406 4.987211 2.803269 4.210714 2.832675 1.100779 2.797767 3.489870 5.338897 4.677853 6.441497 4.054575 5.096261 5.088639 6.348478 1.795469 1.792473 0.000000 2.328922 2.207398 4.986463 2.803349 4.210265 2.832180 2.797560 1.100791 3.489897 4.677482 5.337397 6.440978 4.054922 5.096173 5.088883 6.348879 3.820987 3.136033 2.592957 0.000000 3.592019 2.211904 5.744467 2.797086 4.657920 3.469567 3.523796 1.106236 2.781363 5.502326 6.439484 6.995562 3.572368 5.114474 4.703114 5.727971 4.387445 3.796564 3.821042 1.795461 0.000000 3.901202 2.193230 6.599814 3.499616 5.601095 4.162668 2.782363 1.106310 2.717633 6.424592 6.913070 8.011478 4.523889 6.239661 5.839760 6.927404 3.796603 2.554492 3.136646 1.792460 1.790632 0.000000 4.902042 2.218451 6.764542 2.853376 5.319646 4.283416 3.505762 2.775496 1.106449 7.064891 7.382602 7.815713 2.832434 5.242795 4.194077 4.806849 3.814402 3.741596 4.377174 3.807622 2.581222 3.066807 0.000000 4.902534 2.218447 6.764644 2.853048 5.319572 4.283417 2.775833 3.505797 1.106449 7.382577 7.065420 7.815667 2.831633 5.242437 4.193392 4.805960 2.581268 3.067665 3.807763 4.377193 3.814460 3.741719 1.797644 0.000000 5.043748 2.177771 7.419804 3.509121 6.094826 4.791788 2.723912 2.724364 1.104874 7.708721 7.708714 8.658336 3.963949 6.300187 5.423787 6.194917 3.106529 2.455925 3.726834 3.727057 3.107549 2.456240 1.783449 1.783470 0.000000 3.593423 5.745753 2.211905 4.659032 2.797430 3.470655 6.441306 5.503324 6.996545 1.106244 3.523798 2.781066 5.115205 3.572356 4.703363 5.727957 6.915221 7.333322 5.909243 4.851236 5.343014 6.523916 6.937953 7.484939 7.794305 0.000000 3.901671 6.600176 2.193233 5.601433 3.499701 4.162987 6.914012 6.424392 8.011730 1.106305 2.782180 2.717774 6.239892 4.523901 5.839853 6.927426 7.333765 7.795502 6.150825 5.585459 6.522811 7.364366 8.158633 8.435634 8.743578 1.790630 0.000000 2.329860 4.986899 2.207412 4.210580 2.803290 2.832588 5.338819 4.677117 6.441156 1.100780 2.797792 3.489874 5.096215 4.054658 5.088689 6.348562 5.909395 6.150606 4.601534 3.799922 4.849636 5.585385 6.632319 6.975286 7.087018 1.795471 1.792466 0.000000 2.330199 4.987082 2.207406 4.210753 2.803487 2.832593 4.678412 5.337625 6.441680 2.797531 1.100788 3.489881 5.096544 4.054985 5.089067 6.349002 4.852401 5.586355 3.800803 4.599797 5.907328 6.149894 6.975551 6.633470 7.087371 3.820972 3.135968 2.592934 0.000000 3.593176 5.744997 2.211906 4.658259 2.797082 3.469813 5.503233 6.439597 6.996247 3.523810 1.106237 2.781393 5.114674 3.572219 4.703084 5.727850 5.344254 6.523736 4.850413 5.907183 6.912886 7.332015 7.484780 6.938077 7.793758 4.387455 3.796612 3.821038 1.795462 0.000000 3.902075 6.600250 2.193232 5.601397 3.499654 4.162938 6.425460 6.913058 8.011989 2.782444 1.106312 2.717547 6.239836 4.523791 5.839750 6.927306 6.525091 7.365223 5.586235 6.149681 7.331845 7.794989 8.435717 8.159258 8.743762 3.796667 2.554583 3.136763 1.792461 1.790629 0.000000 4.902414 6.764633 2.218445 5.319666 2.853303 4.283446 7.065391 7.382239 7.815895 3.505765 2.775513 1.106449 5.242732 2.832203 4.193891 4.806587 6.938804 8.159109 6.632763 6.974983 7.484250 8.435403 7.967045 7.761410 8.797293 3.814389 3.741625 4.377178 3.807655 2.581292 3.066750 0.000000 4.902258 6.764408 2.218445 5.319418 2.853035 4.283337 7.382728 7.064703 7.815433 2.775792 3.505783 1.106449 5.242307 2.831652 4.193336 4.805924 7.485420 8.435686 6.975460 6.632606 6.937176 8.158532 7.760987 7.966280 8.796946 2.581235 3.067595 3.807737 4.377185 3.814502 3.741629 1.797642 0.000000 5.043862 7.419788 2.177769 6.094814 3.509099 4.791812 7.709137 7.708189 8.658357 2.723964 2.724297 1.104874 6.300138 3.963865 5.423700 6.194792 7.795075 8.743926 7.087437 7.086668 7.793046 8.743231 8.797106 8.797220 9.561534 3.106616 2.455983 3.726871 3.726970 3.107539 2.456094 1.783452 1.783469 0.000000 4.557319 2.779320 5.537014 2.149711 3.992657 3.485292 3.892315 3.892738 2.452761 6.233598 6.233529 6.295417 1.095002 3.482816 2.185654 2.671211 3.766583 4.623984 4.569041 4.569617 3.767357 4.624184 2.239740 2.238399 3.536071 6.122390 7.313177 6.118987 6.119345 6.121865 7.313124 6.232434 6.231978 7.360556 0.000000 4.557341 5.537008 2.779278 3.992654 2.149709 3.485294 6.233735 6.233297 6.295491 3.892422 3.892548 2.452637 3.482818 1.095005 2.185656 2.671209 6.122696 7.313293 6.119057 6.118938 6.121622 7.312925 6.232494 6.232137 7.360615 3.766807 4.624037 4.569172 4.569546 3.767037 4.623928 2.239331 2.238535 3.535939 4.358599 0.000000 6.191420 6.027679 5.148079 4.650132 4.095334 4.927322 6.935677 6.935670 6.182245 6.159726 6.159832 4.879546 3.478016 2.722385 2.163529 1.096032 6.651377 7.914421 7.200012 7.200335 6.651192 7.914311 5.885712 5.884919 7.282000 5.852820 6.991311 6.688875 6.689337 5.852926 6.991180 4.487700 4.486955 5.929854 3.765548 2.456977 0.000000 6.191415 5.148116 6.027660 4.095337 4.650134 4.927323 6.159655 6.159963 4.879680 6.935665 6.935691 6.182129 2.722387 3.478015 2.163529 1.096033 5.852677 6.991289 6.688748 6.689322 5.853183 6.991396 4.488052 4.486927 5.930008 6.651330 7.914385 7.200072 7.200520 6.651142 7.914267 5.885485 5.884848 7.281879 2.456981 3.765546 1.868169 0.000000 C15H22O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:16,7,8,9,10,11,12,13,14,15,4,5,6,2,3,1/E:(2,3,4,5,6,7)(8,9)(11,12)(14,15)/CRV:1.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:38O1CCC3C3C3CCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4s5;s2;s2;s2;s3;s3;s3;s4;s5;s13s14;s15;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7562282 0.3928521 0.2927196 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= 9870 NPrTT= 49230 LenC2= 9207 LenP2D= 30231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.25D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 200 200 200 200 200 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -658.683113166428 -658.750399612572 -0.067286446145 -658.267469673328 0.482929939245 -658.870358644408 -0.602888971081 -658.935149344884 -0.064790700476 -659.034267785908 -0.099118441024 -659.086659878791 -0.052392092883 -659.091391968114 -0.004732089323 -659.091734925340 -0.000342957226 -659.091793333917 -0.000058408577 -659.091802001152 -0.000008667235 -659.091696165635 0.000105835517 -659.091695512101 0.000000653534 -659.091695773864 -0.000000261764 -659.091697004031 -0.000001230167 -659.091697025783 -0.000000021752 -659.091697027448 -0.000000001665 -659.091697027990 -0.000000000542 -659.091697028020 -0.000000000030 -659.091697028 19 6.555249842093e+02 -3.797831323760e+03 1.349889863402e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078231. IVT= 146266 IEndB= 146266 NGot= 402653184 MDV= 183882414 LenX= 183882414 LenY= 183840357 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222942992. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.64D-15 1.00D-09 XBig12= 1.38D+03 3.46D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.64D-15 1.00D-09 XBig12= 6.06D+02 3.66D+00. 114 vectors produced by pass 2 Test12= 8.64D-15 1.00D-09 XBig12= 2.79D+00 2.80D-01. 114 vectors produced by pass 3 Test12= 8.64D-15 1.00D-09 XBig12= 7.59D-04 3.52D-03. 54 vectors produced by pass 4 Test12= 8.64D-15 1.00D-09 XBig12= 1.25D-07 4.85D-05. 7 vectors produced by pass 5 Test12= 8.64D-15 1.00D-09 XBig12= 1.57D-11 3.63D-07. 1 vectors produced by pass 6 Test12= 8.64D-15 1.00D-09 XBig12= 5.54D-15 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 518 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.985 0.002 227.268 0.000 0.000 114.510 261.991 0.010 697.773 -0.002 0.008 182.275 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2606.600S Tue Aug 1 04:51:35 2017 -18.74143 -9.97939 -9.93695 -9.92396 -9.92074 -9.92072 -9.91813 -9.91812 -9.91732 -9.91730 -9.88190 -9.88190 -9.86995 -9.86994 -9.86993 -9.86991 -0.93340 -0.78791 -0.74916 -0.73447 -0.68689 -0.67273 -0.61341 -0.61315 -0.60381 -0.60337 -0.58958 -0.55977 -0.53341 -0.48923 -0.47082 -0.44847 -0.43523 -0.40876 -0.40578 -0.38705 -0.38214 -0.38188 -0.38028 -0.37517 -0.36728 -0.35570 -0.33608 -0.33595 -0.33332 -0.33076 -0.32378 -0.32100 -0.31664 -0.30847 -0.29896 -0.29138 -0.28564 -0.28514 -0.28160 -0.27687 -0.27438 -0.23240 -0.21416 -0.18948 -0.12240 -0.03592 -0.01295 0.08329 0.08473 0.08846 0.09081 0.10832 0.11032 0.11937 0.12495 0.12599 0.13125 0.13821 0.14099 0.14457 0.15726 0.16172 0.16242 0.16271 0.16560 0.17103 0.17355 0.17631 0.17876 0.18089 0.20044 0.20563 0.21195 0.21292 0.21549 0.22339 0.22555 0.22843 0.24651 0.24783 0.24879 0.25276 0.26647 0.27551 0.27818 0.29217 0.29773 0.30129 0.30229 0.30251 0.30357 0.32088 0.32880 0.34167 0.35166 0.35305 0.35442 0.36306 0.36644 0.36972 0.39507 0.39617 0.39739 0.39928 0.40414 0.41711 0.42330 0.42968 0.44650 0.45524 0.45741 0.46694 0.48532 0.48725 0.51437 0.51987 0.52286 0.54626 0.56398 0.58106 0.58278 0.58929 0.60331 0.62134 0.62530 0.66312 0.67213 0.68787 0.72030 0.75803 0.81255 0.82272 0.83618 0.83753 0.89120 0.89273 0.91008 0.97279 0.97510 0.97651 0.98877 1.02486 1.02999 1.04290 1.04809 1.06734 1.07129 1.08982 1.09946 1.12285 1.14437 1.14617 1.16453 1.16603 1.16728 1.16794 1.17596 1.18532 1.18959 1.20801 1.22573 1.24387 1.25660 1.26425 1.28950 1.29263 1.29952 1.36761 1.36998 1.48560 1.50598 1.75448 22.33162 22.52270 22.58618 22.59322 22.62567 22.63780 22.64738 22.64803 22.64919 22.65565 22.68879 22.71602 22.71873 22.76575 22.79081 41.59410 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.233223 0.144707 0.144698 0.360670 0.360684 -0.109096 -0.721105 -0.721180 -0.750123 -0.721126 -0.721142 -0.750130 -0.607089 -0.607076 0.661044 -0.734424 0.207017 0.203351 0.269222 0.269318 0.207013 0.203314 0.213502 0.213447 0.223826 0.207010 0.203335 0.269271 0.269249 0.207026 0.203330 0.213487 0.213465 0.223828 0.262318 0.262320 0.229631 0.229631 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O C C C C C C C C C C C C C C C -0.233223 0.144707 0.144698 0.360670 0.360684 -0.109096 -0.041515 -0.041535 -0.099348 -0.041511 -0.041537 -0.099350 -0.344771 -0.344755 0.661044 -0.275162 0.00000 9.08542318e-05 1.34607130e+00 2.44046278e-04 1.81984566e+02 2.00316579e-03 2.27268201e+02 -4.81901271e-04 -1.10642702e-05 1.14510464e+02 -14.2006 -12.9606 -10.8078 0.0004 0.0005 0.0007 28.9635 64.5304 84.8937 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.9049 64.4585 84.8192 147.3146 148.6624 157.2227 210.7778 213.7572 224.4478 252.8145 256.8498 264.5403 273.3043 280.3766 285.8451 303.6318 320.1484 322.4994 350.7665 361.1625 376.2459 387.6606 398.1885 422.0640 444.0078 460.6876 505.3547 547.5987 587.8909 627.2283 632.5417 661.7223 736.9798 783.3269 801.7685 836.3146 877.1249 904.8305 913.3395 924.7371 925.4640 928.7229 930.4258 944.1844 947.8362 948.1461 983.3645 993.3231 1020.9909 1027.1935 1029.3006 1030.8962 1078.4905 1171.1500 1199.9276 1200.7694 1214.0588 1217.0721 1256.9234 1260.1125 1316.1982 1354.8427 1365.4643 1366.0414 1370.1682 1372.0322 1395.3550 1395.5065 1397.3793 1431.7305 1454.3288 1454.7543 1468.5194 1471.7773 1475.8304 1476.9652 1478.2273 1478.4871 1490.9117 1492.2024 1504.2579 1507.1702 1515.4655 1585.3958 1587.4037 1648.3790 2970.1453 2970.2192 2975.8339 2976.0608 2979.1730 2979.7904 3061.8870 3062.0915 3065.7134 3066.0147 3066.0470 3066.2548 3076.4021 3076.8111 3098.1847 3111.1125 3111.2884 3114.0755 3114.3598 3138.4342 3142.5500 3203.7000 3.5659 2.7403 3.6557 2.7278 3.6349 3.9021 1.1840 1.1178 2.8975 1.2583 1.3065 1.8967 2.7123 2.3731 2.4553 2.2865 1.0785 1.0577 4.6551 2.2576 2.2080 2.6005 3.0664 2.6968 3.5115 5.5116 2.8733 2.8589 4.0626 4.2935 3.3498 1.0349 4.9463 5.4220 3.2829 6.0316 2.4960 1.5316 1.5450 1.6474 1.5943 1.7322 1.6660 3.2828 1.2082 1.2098 1.5513 1.5100 1.5305 1.3910 1.3681 1.3866 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