Gaussian 09 GINC-KIMIK2033 CBGUSER 000143665 EM64L-G09RevD.01 19-Jul-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 172.13849999999996 0 1 AuxInfo=1/0/N:11,9,10,6,7,13,12,3,4,8,5,14,2,1/E:(2,3)(4,5)(8,9)/CRV:6.3,10.3,12.3,14.1/rA:34O1CCCCCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s2;s6;s7;s9s10;s5;s8;s1s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8969.inp" -scrdir="/scratch/" chk=000143665.chk nprocshared=4 mem=7GB #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 000143665 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 3 4 5 8 6 15 16 7 17 18 12 19 20 9 21 22 10 23 24 13 25 11 26 27 11 28 29 30 31 14 32 33 14 34 1.2295 1.5542 1.5529 1.5528 1.5263 1.5343 1.0952 1.1001 1.5303 1.0966 1.1009 1.5237 1.0968 1.0994 1.5301 1.0986 1.0945 1.5275 1.0986 1.0964 1.3383 1.0885 1.5297 1.0974 1.0978 1.5287 1.0986 1.094 1.0956 1.0984 1.51 1.0946 1.0957 1.481 1.0837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 6 6 15 2 2 2 7 7 17 2 2 2 12 12 19 3 3 3 9 9 21 4 4 4 10 10 23 2 2 13 6 6 6 11 11 26 7 7 7 11 11 28 9 9 9 10 10 30 5 5 5 14 14 32 8 8 14 1 1 12 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 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 4 5 8 5 8 8 6 15 16 15 16 16 7 17 18 17 18 18 12 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 13 25 25 11 26 27 26 27 27 11 28 29 28 29 29 10 30 31 30 31 31 14 32 33 32 33 33 14 34 34 12 13 13 114.0624 109.7487 107.8569 109.0839 107.0764 108.8681 116.406 110.7518 108.1998 110.0888 106.6889 103.85 118.0809 110.57 108.0219 108.9951 106.2242 103.9249 113.3143 110.5923 109.4327 108.916 108.0223 106.2929 114.3624 107.1912 112.3925 106.3751 110.5601 105.3004 117.7755 106.909 109.9832 107.475 108.7499 105.1867 125.4571 117.1725 117.3699 116.5426 109.5446 107.4449 109.5125 107.4219 105.8048 114.9718 106.4814 110.8084 107.8138 111.4006 104.669 114.6537 110.6457 106.4547 111.5754 107.3396 105.5693 111.0648 111.5857 108.9921 108.5981 108.3816 108.122 120.4784 121.3957 118.0854 121.7047 119.7808 118.4305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 4 4 4 5 5 5 8 8 8 3 3 3 5 5 5 8 8 8 3 3 3 4 4 4 8 8 8 3 3 4 4 5 5 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 2 2 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 5 5 32 32 33 33 8 8 34 34 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 12 19 20 12 19 20 12 19 20 13 25 13 25 13 25 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 14 32 33 14 32 33 14 32 33 11 26 27 11 26 27 11 26 27 11 28 29 11 28 29 11 28 29 14 34 14 34 10 30 31 10 30 31 10 30 31 9 30 31 9 30 31 9 30 31 1 13 1 13 1 13 1 12 1 12 43.4676 -83.2756 163.5181 166.2026 39.4594 -73.747 -75.3305 157.9263 44.7199 64.5828 -61.8769 -174.9803 -58.5142 175.0261 61.9227 -176.1764 57.364 -55.7394 70.5439 -52.0731 -168.8395 -163.8218 73.5612 -43.2052 -47.2958 -169.9128 73.3208 -99.9583 79.781 136.8742 -43.3865 19.071 -161.1897 -104.572 137.7791 22.5513 22.4999 -95.149 149.6232 134.5701 16.9211 -98.3067 -63.2279 175.7851 62.0888 63.9879 -56.9991 -170.6954 175.4097 54.4227 -59.2736 54.1899 -67.1376 173.5267 177.7311 56.4037 -62.932 -67.222 171.4505 52.1148 70.3219 -54.6739 -169.1618 -171.564 63.4403 -51.0477 -57.7379 177.2664 62.7784 -46.5079 -165.8299 80.9072 74.1858 -45.1362 -158.3991 -172.4297 68.2482 -45.0146 2.9289 -179.4283 -176.81 0.8328 -68.856 58.395 172.6224 56.156 -176.593 -62.3656 170.6154 -62.1335 52.0938 102.4959 -24.279 -139.4824 -138.9252 94.2999 -20.9035 -24.6188 -151.3937 93.4029 152.023 -31.3184 -84.9136 91.745 32.3215 -151.0199 179.9154 3.1907 2.196 -174.5287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38580 LenC2= 7371 LenP2D= 25266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.37D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00440 0.00477 0.00534 0.00604 0.00714 0.01085 0.01234 0.01334 0.01949 0.02028 0.02125 0.02838 0.03087 0.03291 0.03401 0.03492 0.03675 0.04073 0.04163 0.04535 0.04599 0.04621 0.04717 0.04815 0.04862 0.04961 0.05213 0.05375 0.05814 0.06547 0.06923 0.07267 0.07407 0.08455 0.08606 0.08805 0.08839 0.08940 0.08996 0.09234 0.09251 0.09294 0.09514 0.10805 0.11625 0.12596 0.12633 0.12829 0.12988 0.13432 0.15233 0.15850 0.15967 0.16038 0.17071 0.19777 0.21562 0.22718 0.23675 0.24929 0.25570 0.26390 0.27187 0.27858 0.28445 0.28712 0.28989 0.29208 0.29406 0.30128 0.30799 0.31900 0.32843 0.33619 0.33742 0.33774 0.33834 0.33851 0.33861 0.33939 0.33961 0.34051 0.34073 0.34079 0.34161 0.34209 0.34239 0.34271 0.34306 0.34780 0.34951 0.35286 0.36369 0.56339 0.83434 RFO step: Lambda=-1.28469530D-07. 1 2 3 0.00162489 0.00000166 0.00000000 0.00000112 0.00000028 0.00000028 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 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 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.39716 2.98147 2.95288 2.94553 2.88700 2.94391 2.09064 2.09171 2.92382 2.09420 2.09811 2.92061 2.09075 2.09534 2.93266 2.09361 2.09463 2.93826 2.09662 2.09444 2.58284 2.08116 2.93267 2.09860 2.09696 2.94040 2.09422 2.09198 2.09623 2.09423 2.89164 2.09647 2.08692 2.80223 2.07260 1.97575 1.92035 1.88099 1.92032 1.86167 1.90230 2.03900 1.89076 1.87302 1.90560 1.89950 1.84645 2.06753 1.90014 1.86766 1.90094 1.87445 1.83980 1.97930 1.91657 1.89206 1.91210 1.89509 1.86503 2.01391 1.89317 1.92958 1.86682 1.91193 1.83913 2.05243 1.85628 1.91710 1.87920 1.90213 1.84492 2.17938 2.02884 2.07496 2.06230 1.88860 1.88110 1.88827 1.88302 1.84971 2.01424 1.86497 1.92906 1.90377 1.90490 1.83823 2.01942 1.91589 1.86444 1.91626 1.89643 1.84238 1.96094 1.92621 1.94848 1.87352 1.89168 1.85857 2.13479 2.12161 2.02653 2.13041 2.12198 2.03013 0.76990 -1.38981 2.90708 2.92643 0.76672 -1.21958 -1.28460 2.83887 0.85258 1.14871 -1.03465 -3.01508 -1.00784 3.09199 1.11156 -3.06874 1.03109 -0.94933 1.24451 -0.90101 -2.93271 -2.85015 1.28751 -0.74419 -0.81452 -2.96004 1.29144 -1.74466 1.39156 2.41170 -0.73527 0.33900 -2.80796 -1.79665 2.39333 0.38491 0.35545 -1.73775 2.53701 2.36316 0.26995 -1.73847 -1.15870 3.01810 1.02940 1.02427 -1.08212 -3.07081 3.00854 0.90215 -1.08654 0.93881 -1.15151 3.06825 3.08679 0.99647 -1.06696 -1.16544 3.02743 0.96400 1.16758 -0.98419 -2.97728 -3.00802 1.12339 -0.86970 -1.02308 3.10832 1.11524 -0.77084 -2.89084 1.40099 1.32358 -0.79642 -2.78778 -2.96631 1.19687 -0.79449 0.04312 -3.12378 -3.09297 0.02331 -1.15387 1.02636 3.01579 0.99808 -3.10488 -1.11545 2.99196 -1.11100 0.87844 1.74011 -0.43993 -2.44685 -2.44413 1.65902 -0.34791 -0.44425 -2.62429 1.65197 2.64500 -0.53538 -1.51749 1.58532 0.48360 -2.69677 -3.12602 0.05415 0.03959 -3.06342 -0.00005 0.00001 0.00003 0.00000 0.00000 0.00006 0.00004 0.00003 0.00004 0.00003 0.00002 0.00003 0.00002 0.00003 0.00001 0.00001 0.00004 0.00002 0.00004 0.00003 -0.00003 0.00003 0.00002 0.00004 0.00001 0.00000 0.00003 0.00004 0.00005 0.00002 0.00009 -0.00001 0.00005 0.00004 0.00005 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 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-0.00024 -0.00004 -0.00003 -0.00060 -0.00086 -0.00084 -0.00073 -0.00099 -0.00096 -0.00083 -0.00108 -0.00106 -0.00083 -0.00090 -0.00112 -0.00118 -0.00082 -0.00089 0.00071 0.00077 0.00035 0.00042 -0.00001 -0.00002 0.00013 0.00005 -0.00016 0.00007 -0.00001 0.00008 0.00011 0.00005 0.00006 0.00010 0.00003 0.00007 -0.00005 0.00003 0.00002 0.00023 0.00006 0.00006 0.00001 0.00005 0.00009 0.00006 0.00004 -0.00006 0.00010 0.00008 0.00008 0.00007 0.00007 -0.00003 0.00008 0.00008 0.00008 -0.00036 -0.00011 0.00013 0.00002 0.00034 0.00001 -0.00013 -0.00040 0.00035 -0.00007 0.00026 0.00002 -0.00013 0.00002 0.00018 -0.00011 0.00010 -0.00004 -0.00002 0.00000 0.00013 -0.00019 0.00002 0.00008 -0.00024 0.00032 -0.00001 0.00014 -0.00018 0.00000 0.00047 -0.00013 -0.00006 -0.00023 -0.00004 -0.00008 0.00013 0.00002 -0.00015 0.00005 0.00002 0.00001 -0.00003 -0.00008 0.00003 0.00037 -0.00031 0.00021 -0.00010 -0.00021 0.00001 0.00030 0.00011 -0.00024 -0.00001 -0.00025 0.00006 -0.00019 -0.00022 -0.00005 0.00014 0.00019 0.00015 -0.00003 -0.00007 0.00010 0.00016 0.00000 -0.00015 0.00260 0.00313 0.00313 0.00229 0.00282 0.00282 0.00231 0.00284 0.00284 -0.00172 -0.00149 -0.00154 -0.00133 -0.00110 -0.00115 -0.00155 -0.00132 -0.00137 0.00034 0.00061 0.00044 -0.00018 0.00009 -0.00008 0.00025 0.00051 0.00034 -0.00044 -0.00018 -0.00028 -0.00001 -0.00049 -0.00023 -0.00093 -0.00119 -0.00137 -0.00164 -0.00190 -0.00208 -0.00151 -0.00177 -0.00195 -0.00150 -0.00140 -0.00121 -0.00166 -0.00157 -0.00138 -0.00172 -0.00163 -0.00143 0.00051 0.00061 0.00059 0.00035 0.00045 0.00043 0.00035 0.00045 0.00043 -0.00076 -0.00077 -0.00082 -0.00040 -0.00041 -0.00046 -0.00041 -0.00042 -0.00047 0.00256 0.00268 0.00274 0.00253 0.00265 0.00270 0.00229 0.00241 0.00247 -0.00008 0.00032 -0.00035 0.00004 -0.00026 0.00005 0.00005 -0.00022 0.00009 0.00009 -0.00024 0.00006 0.00006 -0.00094 -0.00131 -0.00124 -0.00116 -0.00153 -0.00147 -0.00132 -0.00169 -0.00162 -0.00141 -0.00105 -0.00170 -0.00134 -0.00135 -0.00100 0.00127 0.00091 0.00090 0.00054 2.39715 2.98145 2.95301 2.94558 2.88684 2.94399 2.09064 2.09179 2.92394 2.09425 2.09817 2.92070 2.09077 2.09541 2.93261 2.09364 2.09465 2.93849 2.09668 2.09450 2.58285 2.08121 2.93276 2.09866 2.09699 2.94033 2.09432 2.09206 2.09630 2.09430 2.89171 2.09644 2.08700 2.80232 2.07268 1.97539 1.92024 1.88112 1.92034 1.86201 1.90231 2.03886 1.89035 1.87336 1.90553 1.89977 1.84647 2.06740 1.90016 1.86783 1.90084 1.87455 1.83976 1.97928 1.91656 1.89219 1.91191 1.89511 1.86511 2.01367 1.89349 1.92957 1.86696 1.91176 1.83913 2.05290 1.85615 1.91705 1.87897 1.90210 1.84483 2.17951 2.02885 2.07481 2.06235 1.88863 1.88111 1.88823 1.88294 1.84974 2.01461 1.86467 1.92926 1.90367 1.90469 1.83823 2.01972 1.91600 1.86420 1.91625 1.89618 1.84244 1.96075 1.92599 1.94843 1.87366 1.89187 1.85872 2.13476 2.12154 2.02664 2.13056 2.12198 2.02998 0.77250 -1.38668 2.91021 2.92871 0.76953 -1.21676 -1.28229 2.84172 0.85543 1.14699 -1.03614 -3.01661 -1.00917 3.09088 1.11041 -3.07029 1.02977 -0.95070 1.24485 -0.90040 -2.93227 -2.85033 1.28760 -0.74427 -0.81427 -2.95953 1.29179 -1.74511 1.39138 2.41142 -0.73528 0.33851 -2.80819 -1.79758 2.39214 0.38353 0.35382 -1.73965 2.53493 2.36165 0.26818 -1.74042 -1.16019 3.01669 1.02819 1.02261 -1.08369 -3.07219 3.00683 0.90052 -1.08797 0.93932 -1.15090 3.06883 3.08714 0.99692 -1.06653 -1.16509 3.02788 0.96443 1.16682 -0.98497 -2.97810 -3.00842 1.12298 -0.87015 -1.02349 3.10791 1.11478 -0.76828 -2.88816 1.40373 1.32611 -0.79377 -2.78508 -2.96402 1.19928 -0.79202 0.04304 -3.12347 -3.09332 0.02335 -1.15413 1.02641 3.01584 0.99786 -3.10479 -1.11536 2.99172 -1.11093 0.87850 1.73917 -0.44123 -2.44809 -2.44529 1.65749 -0.34937 -0.44558 -2.62599 1.65034 2.64359 -0.53643 -1.51918 1.58398 0.48225 -2.69777 -3.12475 0.05507 0.04049 -3.06288 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000017 0.007201 0.001625 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.551975e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 3 4 5 8 6 15 16 7 17 18 12 19 20 9 21 22 10 23 24 13 25 11 26 27 11 28 29 30 31 14 32 33 14 34 1.2685 1.5777 1.5626 1.5587 1.5277 1.5579 1.1063 1.1069 1.5472 1.1082 1.1103 1.5455 1.1064 1.1088 1.5519 1.1079 1.1084 1.5549 1.1095 1.1083 1.3668 1.1013 1.5519 1.1105 1.1097 1.556 1.1082 1.107 1.1093 1.1082 1.5302 1.1094 1.1044 1.4829 1.0968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 3 3 4 4 5 2 2 2 6 6 15 2 2 2 7 7 17 2 2 2 12 12 19 3 3 3 9 9 21 4 4 4 10 10 23 2 2 13 6 6 6 11 11 26 7 7 7 11 11 28 9 9 9 10 10 30 5 5 5 14 14 32 8 8 14 1 1 12 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 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 4 5 8 5 8 8 6 15 16 15 16 16 7 17 18 17 18 18 12 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 13 25 25 11 26 27 26 27 27 11 28 29 28 29 29 10 30 31 30 31 31 14 32 33 32 33 33 14 34 34 12 13 13 113.202 110.0277 107.7728 110.0262 106.6657 108.9937 116.8259 108.3324 107.316 109.1828 108.8334 105.7938 118.461 108.8699 107.009 108.916 107.3982 105.4128 113.4055 109.8111 108.4072 109.5553 108.5807 106.8584 115.3887 108.4704 110.5568 106.9611 109.5457 105.3741 117.5954 106.3572 109.8418 107.67 108.9841 105.7061 124.869 116.2437 118.8866 118.1612 108.2091 107.7789 108.1897 107.889 105.9807 115.4076 106.8552 110.5267 109.078 109.1427 105.3227 115.7042 109.7725 106.8246 109.7933 108.6574 105.5606 112.3533 110.3637 111.6398 107.3446 108.3855 106.4881 122.3143 121.5592 116.1118 122.0633 121.5805 116.3178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 4 4 4 5 5 5 8 8 8 3 3 3 5 5 5 8 8 8 3 3 3 4 4 4 8 8 8 3 3 4 4 5 5 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 2 2 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 5 5 32 32 33 33 8 8 34 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 12 19 20 12 19 20 12 19 20 13 25 13 25 13 25 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 14 32 33 14 32 33 14 32 33 11 26 27 11 26 27 11 26 27 11 28 29 11 28 29 11 28 29 14 34 14 34 10 30 31 10 30 31 10 30 31 9 30 31 9 30 31 9 30 31 1 13 1 13 1 13 1 12 1 44.1118 -79.6305 166.5633 167.672 43.9297 -69.8765 -73.6022 162.6555 48.8493 65.8161 -59.2812 -172.7512 -57.745 177.1577 63.6877 -175.8256 59.0771 -54.3928 71.3053 -51.6241 -168.032 -163.3018 73.7689 -42.639 -46.6685 -169.5979 73.9942 -99.9617 79.7305 138.1802 -42.1276 19.4236 -160.8843 -102.9404 137.1277 22.0535 20.366 -99.5659 145.3599 135.399 15.4671 -99.6071 -66.3884 172.9241 58.9805 58.6865 -62.001 -175.9446 172.3769 51.6894 -62.2542 53.7896 -65.9766 175.7976 176.8599 57.0937 -61.1321 -66.775 173.4587 55.2329 66.8975 -56.3902 -170.5854 -172.3469 64.3654 -49.8299 -58.6184 178.0938 63.8986 -44.1659 -165.6329 80.2707 75.8353 -45.6317 -159.728 -169.9573 68.5757 -45.5207 2.4706 -178.9796 -177.2141 1.3357 -66.1118 58.8061 172.7921 57.1857 -177.8965 -63.9104 171.4268 -63.6554 50.3307 99.7012 -25.2059 -140.1943 -140.0381 95.0548 -19.9335 -25.4539 -150.361 94.6507 151.5473 -30.6749 -86.9455 90.8323 27.7085 -154.5137 -179.1079 3.1027 2.2682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.13849999999996 AuxInfo=1/0/N:11,9,10,6,7,13,12,3,4,8,5,14,2,1/E:(2,3)(4,5)(8,9)/CRV:6.3,10.3,12.3,14.1/rA:34O1CCCCCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s2;s6;s7;s9s10;s5;s8;s1s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.204884 0.000000 4.896268 1.554241 0.000000 5.466294 1.552945 2.606827 0.000000 3.612988 1.552754 2.541187 2.529717 0.000000 6.138446 2.625065 1.534335 3.050639 3.943322 0.000000 6.543227 2.643998 3.262328 1.530295 3.104899 3.654418 0.000000 3.550531 1.526345 2.490038 2.476580 2.504730 3.209848 3.910164 0.000000 7.446866 3.608054 2.575331 3.565415 4.745804 1.530116 3.548069 4.525238 0.000000 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 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 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1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13248 0.85920 0.97453 0.84672 1.08407 1.04339 1.26406 0.20673 0.36649 0.42783 1.17434 0.81393 0.72576 0.52774 0.86908 0.86127 0.86014 -0.03551 -0.07544 -0.13085 1.17427 0.81409 0.72323 0.64891 0.90082 0.88848 0.88368 0.13443 0.16311 0.17231 1.17427 0.81412 0.72221 0.65889 0.88606 0.89957 0.88736 0.12934 0.14456 0.18211 1.17425 0.81415 0.72058 0.66345 0.88100 0.88963 0.90733 0.14795 0.15496 0.20639 1.17425 0.81418 0.72424 0.61618 0.86463 0.90243 0.91122 0.06045 0.15917 0.16993 1.17425 0.81418 0.72390 0.62347 0.88518 0.89223 0.89957 0.11529 0.18758 0.13610 1.17449 0.81387 0.76326 0.49317 0.94763 0.76695 0.86142 -0.01557 0.18884 0.14915 1.17428 0.81420 0.72669 0.60224 0.87622 0.88706 0.90509 0.11905 0.13758 0.19918 1.17425 0.81421 0.72577 0.60433 0.89469 0.88964 0.89474 0.14504 0.08692 0.17512 1.17426 0.81422 0.72612 0.60691 0.90698 0.86321 0.90686 0.15820 0.05094 0.16284 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AuxInfo=1/0/N:11,9,10,6,7,13,12,3,4,8,5,14,2,1/E:(2,3)(4,5)(8,9)/CRV:6.3,10.3,12.3,14.1/rA:34O1CCCCCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s2;s6;s7;s9s10;s5;s8;s1s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.301377 0.000000 5.009407 1.577729 0.000000 5.575402 1.562597 2.621737 0.000000 3.700358 1.558710 2.569678 2.557235 0.000000 6.254532 2.671051 1.557852 3.085013 3.997121 0.000000 6.669124 2.672067 3.297309 1.547221 3.146207 3.716806 0.000000 3.644207 1.527735 2.508922 2.478898 2.512689 3.233225 3.931955 0.000000 7.602080 3.667101 2.628389 3.588975 4.832074 1.551894 3.602469 4.555317 0.000000 7.514722 3.367875 3.239293 2.653347 3.959316 3.322777 1.554860 4.735392 2.631382 0.000000 8.061116 3.802880 3.325274 3.119214 4.844802 2.662718 2.629594 4.878136 1.551901 1.555991 0.000000 2.451837 2.594629 3.197102 3.935481 1.545519 4.698672 4.670662 2.900810 5.767464 5.335639 6.091170 0.000000 2.403807 2.567017 3.447583 3.688214 2.871347 4.364448 5.065772 1.366780 5.767821 5.926523 6.183920 2.559768 0.000000 1.268523 3.033363 3.807213 4.342370 2.555185 5.073779 5.447650 2.496775 6.384061 6.268769 6.796657 1.530191 1.482878 0.000000 5.524230 2.193440 1.106321 3.013458 2.661110 2.187114 3.165841 3.443526 2.646129 2.799180 3.192911 3.376166 4.292445 4.356268 0.000000 4.433713 2.180367 1.106885 3.534994 2.855684 2.182981 4.336197 2.616002 3.437154 4.309985 4.361521 2.903711 3.162807 3.360603 1.765145 0.000000 6.180425 2.188592 2.848459 1.108201 3.512538 2.727668 2.175708 2.688841 3.196638 2.897583 2.785256 4.747999 4.027308 4.956152 3.425636 3.764741 0.000000 5.426438 2.165505 3.546769 1.110272 2.784865 4.091157 2.157290 2.620654 4.674285 3.559853 4.113645 4.097432 3.615436 4.292340 3.983784 4.315007 1.764887 0.000000 4.569764 2.196040 2.736004 2.911957 1.106375 4.154518 2.944401 3.469488 4.681039 3.487002 4.594490 2.181141 3.935304 3.503595 2.360950 3.150271 3.901880 3.328404 0.000000 3.852706 2.179567 3.514793 2.638677 1.108805 4.802323 3.194282 2.853876 5.573544 4.346771 5.339078 2.170292 3.111168 2.844054 3.647755 3.882221 3.673679 2.422529 1.779058 0.000000 6.459822 3.481939 2.178973 4.128934 4.713606 1.107890 4.808572 3.776824 2.153817 4.321518 3.559209 5.121512 4.704266 5.385375 2.779317 2.283696 3.749560 5.086180 4.896939 5.607491 0.000000 6.283402 2.724225 2.206397 2.851513 4.244354 1.108432 3.775619 2.893832 2.188148 3.699703 2.919672 5.007678 4.121851 5.112270 3.048302 2.801383 2.176025 3.701566 4.612106 4.865101 1.762722 0.000000 7.466100 3.564515 4.289125 2.142832 4.080163 4.483548 1.109482 4.612442 4.228434 2.166977 2.985874 5.617493 5.768222 6.270206 4.237492 5.340707 2.471472 2.379240 3.955114 3.909154 5.590602 4.349094 0.000000 6.433896 2.935414 3.694767 2.187785 2.816435 4.461829 1.108332 4.266473 4.428751 2.183390 3.556218 4.330680 5.190087 5.286182 3.378488 4.612722 3.094662 2.503549 2.404869 2.711280 5.502551 4.642961 1.767796 0.000000 4.530434 2.243838 2.989218 2.662504 3.501380 3.173169 4.188354 1.101303 4.469420 4.941386 4.785357 4.000173 2.129612 3.486911 4.016397 3.209160 2.418579 2.784607 4.382529 3.751593 3.688352 2.481314 4.687704 4.749279 0.000000 7.804355 4.099422 2.835267 4.244238 5.000373 2.172268 4.047875 5.137462 1.110533 2.845727 2.172019 5.819060 6.231999 6.624949 2.472502 3.496044 4.078470 5.354358 4.651742 5.849396 2.491253 3.091662 4.793992 4.674854 5.237709 0.000000 8.416708 4.588134 3.546590 4.440406 5.857932 2.165960 4.524894 5.261985 1.109662 3.549869 2.167419 6.736349 6.477385 7.223776 3.689501 4.218569 3.832034 5.472533 5.772092 6.581007 2.386701 2.520136 4.994184 5.432214 4.985244 1.772901 0.000000 8.450971 4.393056 4.322275 3.542020 4.803932 4.373304 2.155221 5.773177 3.465866 1.108214 2.185517 6.213165 6.945073 7.224690 3.773081 5.372697 3.794698 4.290241 4.202365 5.066173 5.335522 4.734457 2.360414 2.532635 5.971139 3.553681 4.246471 0.000000 7.156765 3.293535 2.864064 3.090116 3.639787 3.245984 2.202320 4.762858 2.669681 1.107029 2.185481 4.846014 5.820773 5.949439 2.097924 3.809530 3.505605 4.046925 2.970345 4.232308 4.107244 3.906806 3.073442 2.440723 5.155262 2.486156 3.705244 1.761261 0.000000 8.134821 3.872785 3.713139 2.893190 5.076283 2.924980 2.676332 4.706598 2.191711 2.195577 1.109275 6.371515 6.066399 6.873748 3.859211 4.750715 2.253924 3.730068 5.026676 5.413766 3.862466 2.745480 2.720486 3.754312 4.405029 3.094223 2.523955 2.764181 3.057119 0.000000 9.134025 4.892624 4.318952 4.171012 5.855196 3.558574 3.461931 5.983230 2.152241 2.180033 1.108220 7.101582 7.286815 7.872599 4.052237 5.309668 3.820004 5.116877 5.490865 6.340870 4.295590 3.859221 3.635139 4.306311 5.859176 2.485850 2.389551 2.301553 2.746495 1.765840 0.000000 2.928919 2.902216 2.914409 4.381543 2.193785 4.396842 5.043330 3.291214 5.463440 5.399739 6.025829 1.109404 3.044851 2.141129 2.995953 2.346714 5.077188 4.777242 2.507828 3.095002 4.627959 4.896337 6.079339 4.796379 4.324448 5.361242 6.396253 6.310380 4.747782 6.442598 6.983046 0.000000 2.602192 3.555802 4.191152 4.735206 2.206140 5.726292 5.277032 3.915190 6.692176 5.985703 6.915309 1.104352 3.436686 2.151065 4.186370 3.918811 5.649003 4.777603 2.550305 2.499184 6.161210 6.072668 6.187409 4.727252 5.014910 6.658295 7.701830 6.749320 5.442360 7.239199 7.884193 1.773646 0.000000 2.631976 3.564662 4.367375 4.530683 3.953754 5.071774 5.988648 2.154097 6.533960 6.876180 7.001880 3.540509 1.096772 2.198512 5.289334 4.008888 4.703885 4.347105 5.027640 4.085042 5.291645 4.677591 6.597801 6.176700 2.473099 7.070385 7.127761 7.902633 6.834502 6.777100 8.100252 3.976765 4.315114 0.000000 1.4685972 0.3902215 0.3601511 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= 177 177 177 178 178 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38580 LenC2= 7346 LenP2D= 25109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.50D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 177 177 177 177 177 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -581.417931131987 -581.546771097178 -0.128839965191 -581.699521125888 -0.152750028709 -579.125397246360 2.574123879527 -581.474019829154 -2.348622582793 -581.760167526173 -0.286147697019 -581.775773671589 -0.015606145416 -581.776370186332 -0.000596514743 -581.776548731805 -0.000178545473 -581.776552477804 -0.000003745999 -581.776574858153 -0.000022380349 -581.776575684110 -0.000000825956 -581.776575577910 0.000000106200 -581.776575731774 -0.000000153864 -581.776575748654 -0.000000016880 -581.776575749424 -0.000000000769 -581.776575749642 -0.000000000218 -581.776575749645 -0.000000000003 -581.776575750 18 5.794912855202e+02 -3.237522716744e+03 1.133610789841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.83410431e+00 -7.34087721e-02 1.06500713e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.058019608 0.001194457 -0.007970821 0.004282943 -0.007204539 0.001912135 0.006747091 0.006232069 0.000666370 0.001463407 -0.001207013 0.001524443 -0.005681534 0.000871150 0.000628497 -0.001829410 0.006611803 -0.008940697 0.002343586 -0.003698555 0.000571577 -0.024450399 -0.002014549 0.003486332 -0.003545875 0.004617825 0.009574134 -0.004744213 -0.008220334 0.000852724 -0.007107672 0.002903426 -0.009347492 -0.002420404 -0.006826972 0.003382949 0.010951968 -0.005512833 -0.011042655 -0.030288570 0.006741959 0.010198442 -0.004543579 -0.005822723 -0.003643958 0.006769812 0.000460869 -0.000728704 -0.003566738 0.007388881 0.002046495 0.005978642 -0.002464252 0.002924024 -0.005732591 -0.001727743 -0.003462990 0.000576493 -0.003922665 0.004978040 0.000581590 0.006999624 -0.000233955 0.000836479 -0.001745653 0.007859947 -0.002857242 -0.002873430 0.005977447 0.004514168 -0.005626286 -0.003556896 -0.007513849 0.003058522 0.006134187 0.000552918 -0.001220348 -0.007434613 -0.005198206 0.006454487 0.001538788 -0.003752293 -0.005757092 -0.002190303 0.003036719 0.004539933 -0.006376589 0.002030998 -0.000572552 0.007753535 -0.007325092 0.000797153 0.000191363 -0.001268918 0.005399430 -0.005711044 0.005615060 -0.000675166 -0.005171774 0.007525105 0.002821117 0.003611062 0.058019608 0.008508732 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -581.786677554192 -581.786688368305 -0.000010814113 -581.786688192562 0.000000175743 -581.786688422547 -0.000000229985 -581.786688457207 -0.000000034660 -581.786688460837 -0.000000003631 -581.786688461256 -0.000000000419 -581.786688461277 -0.000000000021 -581.786688461 8 5.786387235993e+02 -3.212144098729e+03 1.121414075383e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.743308 -9.978674 -9.925432 -9.924637 -9.908674 -9.902556 -9.901289 -9.899192 -9.898042 -9.896821 -9.896468 -9.895031 -9.893411 -9.893328 -0.935049 -0.779999 -0.733439 -0.700917 -0.692541 -0.687137 -0.627215 -0.617165 -0.573084 -0.557339 -0.525896 -0.516482 -0.492529 -0.448569 -0.429291 -0.422954 -0.420257 -0.398596 -0.393479 -0.388078 -0.375082 -0.373221 -0.366155 -0.357840 -0.355948 -0.332362 -0.325249 -0.321576 -0.319415 -0.301186 -0.295653 -0.291194 -0.289636 -0.283578 -0.269357 -0.262868 -0.256907 -0.236669 -0.189304 -0.090052 0.015512 0.064215 0.076795 0.086923 0.089438 0.095475 0.100484 0.109219 0.111914 0.123632 0.125369 0.135819 0.138964 0.145901 0.149009 0.151634 0.157769 0.165723 0.171258 0.176394 0.179273 0.186346 0.191282 0.196630 0.199760 0.211211 0.214474 0.218039 0.234261 0.241970 0.245570 0.254819 0.269620 0.273943 0.284935 0.296336 0.301063 0.310896 0.313031 0.317416 0.328660 0.330701 0.342359 0.346797 0.354207 0.362397 0.368686 0.379229 0.387000 0.392803 0.402657 0.406864 0.417556 0.427499 0.436376 0.442035 0.454851 0.463342 0.491578 0.495038 0.504467 0.506090 0.519997 0.541139 0.553422 0.558847 0.582529 0.587751 0.617737 0.629609 0.658612 0.668966 0.700454 0.720347 0.734496 0.785445 0.796580 0.816540 0.857321 0.872073 0.894046 0.916871 0.920447 0.944952 0.969530 0.982541 0.989754 0.999712 1.018046 1.025293 1.040523 1.082953 1.095819 1.115755 1.122836 1.126670 1.145338 1.155256 1.173215 1.200245 1.217786 1.233994 1.250324 1.293447 1.310236 1.349223 1.380494 1.414019 1.467973 1.492471 1.539317 1.692484 22.375506 22.496824 22.533665 22.558425 22.562329 22.620761 22.651700 22.668667 22.671572 22.684734 22.702274 22.703065 22.729596 41.561928 29.117257 15.956924 15.959278 15.954684 15.953950 15.957191 15.955428 15.957354 15.957171 15.958287 15.958175 15.958703 15.959264 15.957807 2.625604 1.354206 1.353222 1.372937 1.498043 1.486787 1.508930 1.373856 1.399934 1.459347 1.354111 1.363207 1.189857 1.068164 1.148193 1.139230 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3.090132 2.902081 3.109994 3.075687 2.734621 2.717223 2.624840 2.665698 2.681097 2.723187 2.708924 2.694159 2.639018 2.713521 2.772009 2.781352 2.746252 2.769913 2.853663 2.779342 2.936003 2.969566 3.002542 2.972656 5.185408 57.413596 57.419455 57.400102 57.414484 57.412915 57.407273 57.390000 57.387800 57.392596 57.382061 57.389027 57.379361 57.389302 105.843226 5.786387235993D+02 PT1512.300S 2017-07-19T08:51:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.205487 0.409563 -0.503330 -0.498495 -0.559687 -0.396677 -0.451752 -0.143211 -0.441591 -0.404727 -0.370548 -0.552606 -0.388464 0.157188 0.215692 0.233963 0.208646 0.216029 0.225628 0.224679 0.198732 0.203188 0.202842 0.220913 0.226198 0.207171 0.206138 0.209973 0.203768 0.200321 0.196936 0.250476 0.243787 0.254747 0.00000 -9.90256 -9.90129 -9.89919 -9.89804 -9.89682 -9.89647 -9.89503 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176 177 178 179 180 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74331 -9.97867 -9.92543 -9.92464 -9.90867 -9.90256 -9.90129 -9.89919 -9.89804 -9.89682 -9.89647 -9.89503 -9.89341 -9.89333 -0.93505 -0.78000 -0.73344 -0.70092 -0.69254 -0.68714 -0.62721 -0.61717 -0.57308 -0.55734 -0.52590 -0.51648 -0.49253 -0.44857 -0.42929 -0.42295 -0.42026 -0.39860 -0.39348 -0.38808 -0.37508 -0.37322 -0.36615 -0.35784 -0.35595 -0.33236 -0.32525 -0.32158 -0.31942 -0.30119 -0.29565 -0.29119 -0.28964 -0.28358 -0.26936 -0.26287 -0.25691 -0.23667 -0.18930 -0.09005 0.01551 0.06421 0.07679 0.08692 0.08944 0.09548 0.10048 0.10922 0.11191 0.12363 0.12537 0.13582 0.13896 0.14590 0.14901 0.15163 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-0.01059 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13255 0.85913 0.97761 0.86552 1.05651 1.04785 1.25477 0.22298 0.37835 0.43471 1.17437 0.81394 0.72497 0.53663 0.86437 0.85523 0.85501 -0.02265 -0.05839 -0.11022 1.17432 0.81411 0.72226 0.66118 0.89353 0.87982 0.87322 0.13290 0.14854 0.16749 1.17431 0.81414 0.72111 0.67033 0.87929 0.89417 0.88002 0.12352 0.13646 0.17685 1.17429 0.81417 0.71979 0.67488 0.87094 0.88448 0.90359 0.13586 0.15190 0.20037 1.17430 0.81421 0.72265 0.63623 0.85299 0.89481 0.90352 0.06159 0.16149 0.16709 1.17430 0.81421 0.72233 0.64205 0.87489 0.88335 0.89312 0.11105 0.18596 0.13550 1.17453 0.81390 0.76316 0.51912 0.93602 0.75984 0.85522 -0.01135 0.18710 0.14255 1.17433 0.81423 0.72523 0.61998 0.86493 0.87728 0.89995 0.11619 0.13554 0.19909 1.17431 0.81424 0.72413 0.62494 0.88382 0.87930 0.88570 0.14179 0.09073 0.17454 1.17432 0.81425 0.72429 0.62869 0.89952 0.85002 0.89904 0.15736 0.05363 0.16497 1.17424 0.81413 0.72281 0.65987 0.88510 0.91018 0.89032 0.11745 0.21161 0.15905 1.17441 0.81402 0.75169 0.57398 0.93064 0.80852 0.87272 0.06501 0.22033 0.15083 1.17466 0.81391 0.79430 0.35915 0.86099 0.72498 0.86661 0.03100 0.13799 0.07003 0.51621 0.27943 0.51694 0.25575 0.51655 0.28292 0.51301 0.27777 0.51525 0.26759 0.51331 0.26605 0.51522 0.28527 0.51541 0.29190 0.51450 0.28643 0.51597 0.26943 0.51521 0.26448 0.51395 0.28699 0.51501 0.28300 0.51613 0.27800 0.51697 0.28776 0.51451 0.29245 0.51554 0.28888 0.50797 0.25365 0.50868 0.24763 0.51050 0.24408 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.229986 0.366743 -0.467368 -0.470189 -0.530265 -0.388891 -0.436775 -0.140094 -0.426742 -0.393502 -0.366094 -0.544753 -0.362161 0.166380 0.204361 0.227314 0.200529 0.209226 0.217164 0.220636 0.199513 0.192685 0.199066 0.214602 0.220306 0.199060 0.201987 0.205872 0.195266 0.193038 0.195586 0.238376 0.243688 0.245423 0.00000 -1.95263837e+00 -7.06025535e-02 1.07856510e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9631 -0.1795 0.2741 4.9739 -110.8874 -84.2748 -83.1967 -1.0067 1.2666 1.4623 -18.1011 8.5115 9.5896 -1.0067 1.2666 1.4623 -112.0937 1.3963 4.2546 12.1185 -3.9839 10.5598 14.2354 3.9505 1.2798 3.5684 -3832.6460 -756.0277 -446.0516 -10.3165 54.6512 -0.4677 -4.5717 -1.2230 6.4720 -637.2365 -594.6865 -195.1390 11.8850 -2.1131 8.1837 0 -581.7866885 8.28E-9 3.287E-5 -13.4576979,6.3280716,7.1296263,-0.7484638,0.9416665,1.0872029 C01 [X(C13H20O1)] -1.9526384 -0.0706026 0.1078565 @ -0.000042672 0.000005255 0.000035053 -0.000024501 0.000010443 0.000003935 0.000080891 -0.000017000 0.000050379 0.000049837 -0.000046870 0.000017808 -0.000024509 0.000006129 0.000036745 -0.000030282 0.000060876 -0.000043863 0.000007668 0.000027081 -0.000038648 0.000039289 -0.000017488 -0.000047752 -0.000001175 0.000010706 0.000035948 -0.000032530 -0.000029311 0.000030705 0.000018980 -0.000013016 -0.000063747 -0.000023273 0.000023016 -0.000064612 -0.000096234 -0.000007093 0.000009392 0.000130019 0.000056334 0.000005977 -0.000039032 -0.000023926 -0.000009418 0.000008029 0.000020897 -0.000030863 -0.000031153 0.000014815 0.000003710 0.000003959 -0.000020319 0.000014635 0.000006541 0.000021647 -0.000039699 0.000025015 -0.000010777 0.000016480 -0.000007606 0.000013689 0.000021129 -0.000016505 -0.000020422 0.000044579 -0.000019297 -0.000031442 0.000013855 0.000024363 -0.000019070 -0.000031191 -0.000013418 0.000010313 0.000035066 0.000001083 -0.000004259 -0.000037273 -0.000014341 -0.000001205 0.000020434 -0.000012651 -0.000038088 -0.000004159 0.000008106 0.000033546 -0.000041806 0.000013014 -0.000021917 0.000045386 -0.000016157 -0.000003989 -0.000023895 -0.000015761 0.000013633 0.000017740 0.000016644 -0.000025742 -0.000030997 0.000027657 0.000023553 0.000048965 172.13849999999996 AuxInfo=1/0/N:11,9,10,6,7,13,12,3,4,8,5,14,2,1/E:(2,3)(4,5)(8,9)/CRV:6.3,10.3,12.3,14.1/rA:34O1CCCCCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s2;s6;s7;s9s10;s5;s8;s1s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000143665 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:11,9,10,6,7,13,12,3,4,8,5,14,2,1/E:(2,3)(4,5)(8,9)/CRV:6.3,10.3,12.3,14.1/rA:34O1CCCCCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s2;s6;s7;s9s10;s5;s8;s1s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8227.inp" -scrdir="/scratch/" chk=000143665-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 000143665 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000039 0.018338 0.003991 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.075947e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 930.3046298553 180 416 180 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.13849999999996 AuxInfo=1/0/N:11,9,10,6,7,13,12,3,4,8,5,14,2,1/E:(2,3)(4,5)(8,9)/CRV:6.3,10.3,12.3,14.1/rA:34O1CCCCCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s2;s6;s7;s9s10;s5;s8;s1s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.301377 0.000000 5.009407 1.577728 0.000000 5.575401 1.562597 2.621737 0.000000 3.700358 1.558709 2.569678 2.557234 0.000000 6.254532 2.671051 1.557853 3.085014 3.997121 0.000000 6.669124 2.672068 3.297309 1.547221 3.146207 3.716806 0.000000 3.644206 1.527734 2.508922 2.478898 2.512688 3.233226 3.931955 0.000000 7.602080 3.667101 2.628389 3.588976 4.832073 1.551894 3.602469 4.555317 0.000000 7.514721 3.367875 3.239292 2.653347 3.959316 3.322776 1.554859 4.735392 2.631381 0.000000 8.061116 3.802880 3.325274 3.119214 4.844802 2.662718 2.629595 4.878136 1.551900 1.555991 0.000000 2.451837 2.594629 3.197102 3.935480 1.545519 4.698672 4.670663 2.900809 5.767464 5.335639 6.091171 0.000000 2.403808 2.567016 3.447583 3.688213 2.871348 4.364448 5.065772 1.366779 5.767821 5.926522 6.183920 2.559768 0.000000 1.268522 3.033363 3.807213 4.342370 2.555185 5.073780 5.447650 2.496775 6.384062 6.268769 6.796657 1.530191 1.482879 0.000000 5.524230 2.193441 1.106321 3.013459 2.661110 2.187114 3.165842 3.443526 2.646129 2.799180 3.192911 3.376166 4.292445 4.356269 0.000000 4.433712 2.180367 1.106885 3.534994 2.855683 2.182981 4.336197 2.616002 3.437154 4.309985 4.361521 2.903710 3.162806 3.360603 1.765145 0.000000 6.180425 2.188592 2.848459 1.108202 3.512538 2.727668 2.175709 2.688841 3.196637 2.897583 2.785256 4.748000 4.027308 4.956153 3.425637 3.764741 0.000000 5.426438 2.165505 3.546768 1.110272 2.784865 4.091157 2.157291 2.620654 4.674285 3.559853 4.113645 4.097433 3.615436 4.292341 3.983784 4.315006 1.764887 0.000000 4.569763 2.196040 2.736004 2.911956 1.106375 4.154518 2.944401 3.469487 4.681039 3.487002 4.594491 2.181141 3.935303 3.503595 2.360951 3.150271 3.901881 3.328404 0.000000 3.852706 2.179566 3.514793 2.638677 1.108805 4.802323 3.194282 2.853876 5.573544 4.346771 5.339079 2.170293 3.111169 2.844054 3.647756 3.882221 3.673680 2.422529 1.779058 0.000000 6.459822 3.481939 2.178972 4.128934 4.713606 1.107890 4.808572 3.776824 2.153817 4.321518 3.559209 5.121512 4.704265 5.385375 2.779316 2.283696 3.749560 5.086180 4.896939 5.607491 0.000000 6.283401 2.724225 2.206397 2.851514 4.244354 1.108431 3.775620 2.893833 2.188149 3.699703 2.919672 5.007678 4.121850 5.112271 3.048302 2.801383 2.176025 3.701566 4.612106 4.865102 1.762721 0.000000 7.466100 3.564515 4.289124 2.142832 4.080163 4.483547 1.109482 4.612442 4.228433 2.166976 2.985874 5.617493 5.768222 6.270206 4.237492 5.340706 2.471472 2.379240 3.955114 3.909155 5.590601 4.349094 0.000000 6.433896 2.935414 3.694767 2.187785 2.816435 4.461829 1.108331 4.266472 4.428751 2.183389 3.556218 4.330680 5.190086 5.286182 3.378488 4.612722 3.094662 2.503549 2.404869 2.711280 5.502550 4.642960 1.767796 0.000000 4.530435 2.243838 2.989217 2.662503 3.501380 3.173168 4.188354 1.101304 4.469420 4.941385 4.785356 4.000173 2.129612 3.486911 4.016396 3.209159 2.418579 2.784606 4.382529 3.751593 3.688352 2.481313 4.687703 4.749278 0.000000 7.804355 4.099423 2.835267 4.244239 5.000373 2.172269 4.047875 5.137462 1.110533 2.845727 2.172019 5.819060 6.231999 6.624949 2.472501 3.496044 4.078471 5.354358 4.651742 5.849396 2.491253 3.091663 4.793992 4.674853 5.237709 0.000000 8.416709 4.588135 3.546591 4.440408 5.857932 2.165960 4.524895 5.261986 1.109662 3.549869 2.167419 6.736349 6.477385 7.223776 3.689500 4.218569 3.832034 5.472533 5.772093 6.581007 2.386701 2.520137 4.994184 5.432214 4.985244 1.772902 0.000000 8.450972 4.393057 4.322275 3.542020 4.803932 4.373304 2.155221 5.773177 3.465866 1.108215 2.185518 6.213165 6.945073 7.224690 3.773081 5.372698 3.794698 4.290241 4.202365 5.066174 5.335522 4.734457 2.360414 2.532635 5.971139 3.553681 4.246472 0.000000 7.156765 3.293535 2.864064 3.090116 3.639787 3.245984 2.202320 4.762858 2.669681 1.107029 2.185482 4.846014 5.820773 5.949440 2.097924 3.809531 3.505606 4.046925 2.970345 4.232309 4.107244 3.906807 3.073442 2.440723 5.155262 2.486155 3.705244 1.761261 0.000000 8.134821 3.872786 3.713139 2.893191 5.076283 2.924979 2.676333 4.706598 2.191710 2.195577 1.109275 6.371516 6.066399 6.873749 3.859211 4.750716 2.253925 3.730068 5.026677 5.413767 3.862466 2.745481 2.720486 3.754311 4.405029 3.094223 2.523955 2.764182 3.057120 0.000000 9.134024 4.892624 4.318951 4.171013 5.855195 3.558573 3.461931 5.983230 2.152240 2.180033 1.108219 7.101582 7.286814 7.872599 4.052237 5.309668 3.820004 5.116876 5.490865 6.340870 4.295589 3.859221 3.635138 4.306311 5.859175 2.485850 2.389550 2.301554 2.746495 1.765840 0.000000 2.928919 2.902216 2.914409 4.381542 2.193785 4.396842 5.043330 3.291213 5.463440 5.399739 6.025829 1.109403 3.044851 2.141129 2.995953 2.346714 5.077187 4.777242 2.507827 3.095001 4.627958 4.896336 6.079338 4.796378 4.324447 5.361241 6.396253 6.310380 4.747782 6.442598 6.983046 0.000000 2.602192 3.555802 4.191152 4.735206 2.206140 5.726293 5.277032 3.915189 6.692176 5.985703 6.915309 1.104353 3.436687 2.151065 4.186370 3.918811 5.649004 4.777603 2.550305 2.499184 6.161210 6.072669 6.187409 4.727252 5.014910 6.658295 7.701831 6.749320 5.442360 7.239199 7.884193 1.773645 0.000000 2.631976 3.564661 4.367374 4.530683 3.953754 5.071774 5.988649 2.154096 6.533959 6.876180 7.001880 3.540509 1.096772 2.198512 5.289334 4.008887 4.703884 4.347105 5.027639 4.085042 5.291645 4.677590 6.597801 6.176700 2.473099 7.070385 7.127761 7.902633 6.834502 6.777100 8.100251 3.976764 4.315114 0.000000 C13H20O 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 0 172.13849999999996 AuxInfo=1/0/N:11,9,10,6,7,13,12,3,4,8,5,14,2,1/E:(2,3)(4,5)(8,9)/CRV:6.3,10.3,12.3,14.1/rA:34O1CCCCCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s2;s6;s7;s9s10;s5;s8;s1s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4685973 0.3902215 0.3601511 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38580 LenC2= 7346 LenP2D= 25109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.50D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 178 178 178 178 178 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -581.453984936205 -581.570638507579 -0.116653571374 -581.676797204393 -0.106158696814 -578.965624943970 2.711172260422 -581.471204363528 -2.505579419558 -581.773344805430 -0.302140441901 -581.785296379303 -0.011951573873 -581.786356530930 -0.001060151627 -581.786691837343 -0.000335306413 -581.786696364496 -0.000004527153 -581.786682004454 0.000014360042 -581.786682724065 -0.000000719611 -581.786682643902 0.000000080162 -581.786682772620 -0.000000128718 -581.786682799711 -0.000000027091 -581.786682800979 -0.000000001268 -581.786682801261 -0.000000000281 -581.786682801263 -0.000000000002 -581.786682801 18 5.786387622981e+02 -3.212144238436e+03 1.121414163482e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773257. IVT= 118282 IEndB= 118282 NGot= 939524096 MDV= 806715620 LenX= 806715620 LenY= 806682779 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664832. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.73D-15 1.00D-09 XBig12= 2.98D+02 1.32D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.73D-15 1.00D-09 XBig12= 1.51D+02 2.71D+00. 102 vectors produced by pass 2 Test12= 6.73D-15 1.00D-09 XBig12= 3.39D-01 5.04D-02. 102 vectors produced by pass 3 Test12= 6.73D-15 1.00D-09 XBig12= 1.19D-04 8.28D-04. 45 vectors produced by pass 4 Test12= 6.73D-15 1.00D-09 XBig12= 7.45D-09 9.58D-06. 4 vectors produced by pass 5 Test12= 6.73D-15 1.00D-09 XBig12= 1.46D-12 9.01D-08. 1 vectors produced by pass 6 Test12= 6.73D-15 1.00D-09 XBig12= 5.58D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 458 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.528 1.166 118.067 3.601 -4.222 113.523 314.473 -0.003 188.782 20.028 -10.009 203.350 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2108.900S 2017-07-19T09:00:02.000+02:00 -18.74330 -9.97867 -9.92543 -9.92463 -9.90867 -9.90256 -9.90129 -9.89919 -9.89804 -9.89682 -9.89647 -9.89503 -9.89341 -9.89333 -0.93505 -0.78000 -0.73344 -0.70092 -0.69254 -0.68713 -0.62721 -0.61717 -0.57308 -0.55734 -0.52590 -0.51648 -0.49253 -0.44857 -0.42929 -0.42295 -0.42026 -0.39859 -0.39348 -0.38808 -0.37508 -0.37322 -0.36615 -0.35784 -0.35595 -0.33236 -0.32525 -0.32158 -0.31941 -0.30119 -0.29565 -0.29119 -0.28964 -0.28358 -0.26936 -0.26287 -0.25691 -0.23666 -0.18930 -0.09005 0.01552 0.06421 0.07680 0.08692 0.08944 0.09548 0.10048 0.10922 0.11191 0.12363 0.12537 0.13582 0.13896 0.14590 0.14901 0.15163 0.15777 0.16572 0.17126 0.17639 0.17927 0.18635 0.19128 0.19663 0.19976 0.21121 0.21448 0.21804 0.23426 0.24197 0.24557 0.25482 0.26962 0.27394 0.28493 0.29634 0.30106 0.31090 0.31303 0.31742 0.32866 0.33071 0.34236 0.34680 0.35421 0.36240 0.36869 0.37924 0.38700 0.39280 0.40266 0.40687 0.41756 0.42750 0.43638 0.44203 0.45485 0.46334 0.49158 0.49504 0.50447 0.50609 0.52000 0.54114 0.55342 0.55884 0.58253 0.58775 0.61774 0.62962 0.65862 0.66897 0.70046 0.72036 0.73450 0.78545 0.79658 0.81654 0.85732 0.87207 0.89405 0.91687 0.92044 0.94495 0.96953 0.98254 0.98975 0.99972 1.01805 1.02529 1.04052 1.08295 1.09582 1.11575 1.12284 1.12667 1.14534 1.15526 1.17322 1.20025 1.21779 1.23400 1.25032 1.29345 1.31024 1.34922 1.38050 1.41402 1.46798 1.49247 1.53931 1.69249 22.37551 22.49682 22.53367 22.55842 22.56233 22.62076 22.65170 22.66867 22.67157 22.68473 22.70228 22.70306 22.72960 41.56193 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.229991 0.366665 -0.467312 -0.470098 -0.530250 -0.388901 -0.436843 -0.140015 -0.426753 -0.393553 -0.366068 -0.544779 -0.362144 0.166392 0.204354 0.227309 0.200495 0.209212 0.217153 0.220635 0.199514 0.192677 0.199077 0.214615 0.220286 0.199063 0.201990 0.205883 0.195279 0.193031 0.195588 0.238382 0.243689 0.245418 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O C C C C C C C C C C C C C -0.229991 0.366665 -0.035648 -0.060391 -0.092462 0.003290 -0.023151 0.080271 -0.025700 0.007610 0.022551 -0.062709 -0.116726 0.166392 0.00000 1.95281441e+00 7.78886879e-02 1.01807717e-01 1.79527880e+02 1.16645786e+00 1.18067216e+02 3.60063288e+00 -4.22198632e+00 1.13522596e+02 -30.0450 -15.0254 -0.0009 -0.0009 -0.0009 11.9461 46.8627 62.7005 144.6117 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.7552 62.2586 144.5706 164.5471 178.2746 192.2308 226.2047 250.2331 259.0352 318.5288 350.8320 363.4548 372.8670 402.2320 429.3966 469.2183 474.0633 506.2011 543.9642 608.8443 653.6318 710.9289 735.3500 751.7940 758.1514 776.2600 829.4232 832.1589 873.9630 877.6141 879.7117 931.5985 951.6419 980.0509 996.1386 1003.5464 1005.1182 1032.7633 1057.1939 1068.9048 1097.2342 1116.1762 1124.0878 1127.5988 1135.9649 1167.4002 1187.3674 1209.9898 1218.8166 1243.5306 1245.2879 1263.2999 1265.4468 1279.0385 1295.8315 1316.9947 1330.6048 1333.4262 1339.4403 1340.8415 1346.4127 1355.7158 1365.3830 1368.3275 1377.0449 1443.6259 1458.3265 1460.5743 1461.6032 1463.7734 1469.9727 1474.4443 1489.4660 1498.2544 1584.7180 1622.2569 2953.2905 2958.0620 2967.5786 2968.5846 2973.3239 2976.1132 2980.3848 2980.7827 2984.7779 3003.9878 3009.3919 3016.8023 3021.9397 3028.4204 3033.7400 3036.5879 3042.9449 3062.3134 3079.8369 3140.9115 5.1552 3.4895 3.0114 3.1026 3.3431 2.5208 2.0677 2.7329 2.3287 2.0657 2.8966 2.0162 2.7644 2.0798 3.5246 1.8852 2.3288 2.6881 2.6198 3.2888 2.5818 3.0136 2.2841 2.1359 1.6386 1.8557 1.5770 2.1972 2.0708 1.9774 1.8512 2.4135 1.9271 1.8983 1.8558 1.7399 1.6657 2.1908 1.8678 2.2373 2.2599 1.7693 1.7813 2.2350 1.3455 1.2861 1.5342 1.3027 1.3445 1.3838 1.6656 1.1997 1.3542 1.3628 1.2282 1.3490 1.3833 1.3881 1.5389 1.4665 1.4019 1.4119 1.3769 1.3841 1.7118 1.0794 1.0778 1.0837 1.0833 1.0867 1.0873 1.0840 1.0782 1.0807 9.7194 7.3350 1.0606 1.0609 1.0618 1.0631 1.0621 1.0634 1.0635 1.0636 1.0637 1.0996 1.0953 1.1001 1.0988 1.1009 1.0999 1.1000 1.0987 1.0956 1.0871 1.0957 0.0066 0.0080 0.0371 0.0495 0.0626 0.0549 0.0623 0.1008 0.0921 0.1235 0.2101 0.1569 0.2264 0.1983 0.3829 0.2445 0.3084 0.4058 0.4567 0.7183 0.6499 0.8974 0.7277 0.7113 0.5549 0.6588 0.6392 0.8965 0.9319 0.8973 0.8441 1.2341 1.0282 1.0743 1.0850 1.0324 0.9915 1.3767 1.2300 1.5061 1.6030 1.2987 1.3262 1.6743 1.0230 1.0327 1.2744 1.1237 1.1767 1.2608 1.5218 1.1280 1.2777 1.3135 1.2151 1.3786 1.4430 1.4541 1.6267 1.5534 1.4973 1.5290 1.5124 1.5268 1.9125 1.3253 1.3505 1.3621 1.3635 1.3718 1.3843 1.3885 1.4093 1.4293 14.3811 11.3734 5.4503 5.4693 5.5091 5.5196 5.5320 5.5495 5.5660 5.5681 5.5835 5.8463 5.8444 5.8990 5.9120 5.9490 5.9641 5.9763 5.9940 6.0535 6.0754 6.3685 3.8310 1.2507 0.1620 1.3659 0.6651 0.6179 0.2448 0.1701 1.0397 0.1387 1.5701 0.0828 2.3701 6.6951 6.7742 0.2209 1.3896 1.4445 0.8770 0.4656 3.2689 0.6583 0.1246 2.2799 11.3634 9.9346 34.1688 17.2831 5.4564 4.0337 2.5997 3.1671 3.3819 9.0878 1.7454 5.1151 1.8058 0.1287 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