Gaussian 09 GINC-KIMIK2019 CBGUSER 000112226 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.13849999999996 0 1 AuxInfo=1/0/N:12,13,8,7,11,10,5,6,14,9,4,3,2,1/E:(1,2)/CRV:9.3,11.3,12.3,14.1/rA:34O1CC3C3CCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s3;s4;s5s7;s6;s4;s9s10;s2;s2;s1s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-758.inp" -scrdir="/scratch/" chk=000112226.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000112226 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 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 13 14 14 3 5 12 13 4 6 7 10 8 15 16 9 17 18 8 19 20 21 22 11 14 23 11 24 25 26 27 28 29 30 31 32 33 34 1.2108 1.5283 1.5522 1.5429 1.5433 1.345 1.508 1.5071 1.5087 1.5295 1.1071 1.1047 1.5366 1.1116 1.1094 1.5326 1.1108 1.108 1.1056 1.1074 1.5362 1.5248 1.1187 1.5331 1.1106 1.1098 1.1068 1.1085 1.0942 1.0954 1.0945 1.0951 1.094 1.0949 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 12 2 2 4 3 3 7 2 2 2 8 8 15 3 3 3 9 9 17 4 4 4 8 8 19 5 5 5 7 7 21 6 6 6 11 11 14 4 4 4 11 11 24 9 9 9 10 10 26 2 2 2 28 28 29 2 2 2 31 31 32 1 1 9 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 5 12 13 12 13 13 4 6 6 7 10 10 8 15 16 15 16 16 9 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 11 14 23 14 23 23 11 24 25 24 25 25 10 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 9 34 34 111.0994 108.3568 110.7649 109.6056 107.5495 109.4508 123.1185 115.2457 121.633 123.4749 123.5543 112.9706 111.7327 109.462 109.8605 109.4235 110.2746 105.9168 113.7003 108.3662 110.4787 108.7604 109.5705 105.6269 112.5537 108.4859 110.5434 109.7265 109.5255 105.7747 110.0727 110.3242 110.1247 110.1758 109.9923 106.0808 110.1611 110.1955 109.2536 109.6945 108.9686 108.5338 114.1492 108.5431 109.648 109.745 108.9642 105.4294 111.9193 110.293 108.6279 110.2043 109.6422 105.9648 111.4066 111.0537 111.7171 107.6496 107.3947 107.4065 111.1873 112.1398 111.2756 106.7415 107.6077 107.645 121.7912 122.1898 116.019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 12 12 13 13 3 3 3 12 12 12 13 13 13 3 3 3 5 5 5 13 13 13 3 3 3 5 5 5 12 12 12 2 2 6 6 2 2 2 4 4 4 3 3 3 10 10 10 3 3 3 7 7 7 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 6 6 6 14 14 14 23 23 23 6 6 11 11 23 23 4 4 4 24 24 24 25 25 25 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 4 6 4 6 4 6 8 15 16 8 15 16 8 15 16 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 7 10 7 10 9 17 18 9 17 18 8 19 20 8 19 20 11 24 25 11 24 25 7 21 22 7 21 22 7 21 22 11 14 23 11 14 23 11 14 23 5 21 22 5 21 22 5 21 22 10 26 27 10 26 27 10 26 27 1 34 1 34 1 34 9 26 27 9 26 27 9 26 27 -15.3096 165.295 105.1528 -74.2427 -134.7785 45.826 44.5188 -76.8501 167.2438 -75.2023 163.4288 47.5227 165.8904 44.5215 -71.3846 -179.8982 -59.9072 59.9841 -58.5108 61.4801 -178.6286 59.2157 179.2066 -60.9021 172.2561 -68.3219 52.3161 50.6754 170.0974 -69.2646 -68.331 51.091 171.729 2.0496 -177.7853 -178.5925 1.5726 159.0255 -79.9218 35.3534 -20.3799 100.6729 -144.0519 -17.7717 103.8437 -140.5998 162.0788 -76.3057 39.2508 -11.0178 111.7272 -133.5816 169.1317 -68.1232 46.5679 -61.2157 176.986 60.2221 60.1755 -61.6229 -178.3868 176.2958 54.4974 -62.2665 47.29 -73.8797 166.9614 -73.5418 165.2884 46.1296 171.4544 50.2846 -68.8742 46.2703 168.1567 -75.2465 -74.6373 47.2492 163.846 169.6675 -68.446 48.1508 -56.8796 -179.9528 64.319 64.589 -58.4842 -174.2124 -176.7237 60.2031 -55.5251 -133.7275 46.2291 104.8246 -75.2188 -14.1311 165.8256 38.7407 161.8641 -81.87 -83.3473 39.7761 156.042 161.6769 -75.1997 41.0662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 7431 LenP2D= 25435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 9.54D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00234 0.00293 0.00347 0.00521 0.00566 0.00622 0.00941 0.01051 0.01291 0.02467 0.02824 0.03029 0.03279 0.03911 0.04252 0.04423 0.04681 0.04753 0.04797 0.04846 0.05171 0.05264 0.05296 0.05363 0.05412 0.05483 0.05563 0.05690 0.05813 0.05970 0.06407 0.06945 0.07769 0.07867 0.08003 0.08166 0.08336 0.09385 0.09571 0.09685 0.09744 0.09991 0.11540 0.12153 0.13710 0.14189 0.15778 0.15998 0.16002 0.16016 0.16065 0.16117 0.16242 0.16330 0.17241 0.18965 0.20155 0.22325 0.23153 0.24914 0.26254 0.26883 0.28082 0.28118 0.28225 0.28633 0.28697 0.29033 0.29672 0.30556 0.30996 0.31486 0.31830 0.32426 0.32513 0.32525 0.32554 0.32643 0.32761 0.32801 0.32913 0.32950 0.33038 0.33085 0.33130 0.33231 0.34003 0.34235 0.34255 0.34324 0.34333 0.34702 0.35479 0.51495 0.87915 RFO step: Lambda=-9.78139849D-08. 1 2 0.00078251 0.00000051 0.00000046 0.00000021 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 2.37249 2.92276 2.94298 2.94867 2.94383 2.58722 2.89256 2.87950 2.88274 2.91136 2.09680 2.09372 2.92332 2.09644 2.09587 2.91303 2.10168 2.09785 2.09136 2.09253 2.94556 2.88002 2.09222 2.91473 2.10077 2.09705 2.08904 2.09271 2.09153 2.08720 2.08897 2.09122 2.08781 2.09019 2.11937 1.93092 1.91877 1.92763 1.91283 1.87984 1.89307 2.14116 2.02431 2.11770 2.15309 2.14473 1.98536 1.96629 1.89911 1.89967 1.89749 1.93243 1.86591 1.99485 1.91035 1.91478 1.88884 1.91117 1.83707 1.97775 1.89755 1.90248 1.91500 1.92653 1.83918 1.91270 1.92884 1.91979 1.92379 1.91597 1.86227 1.90815 1.94110 1.93128 1.92097 1.89174 1.86976 1.99305 1.90105 1.89792 1.92240 1.90911 1.83337 1.93959 1.92017 1.87682 1.93291 1.91578 1.87666 1.92324 1.94388 1.94984 1.88875 1.87605 1.87950 1.91548 1.95949 1.93845 1.87524 1.88377 1.88876 2.16519 2.10453 2.01341 -0.24737 2.88925 1.86773 -1.27884 -2.32707 0.80955 0.79631 -1.30920 2.94658 -1.32231 2.85537 0.82796 2.90465 0.79914 -1.22826 3.07309 -1.11377 0.98885 -1.08418 1.01214 3.11476 0.96377 3.06009 -1.12048 3.05482 -1.14411 0.97326 0.94441 3.02867 -1.13715 -1.12454 0.95973 3.07709 -0.02397 3.11431 3.12286 -0.02205 2.84497 -1.31667 0.69085 -0.30152 1.82003 -2.45564 -0.24684 1.88734 -2.39947 2.89779 -1.25121 0.74516 -0.20420 1.95273 -2.34149 2.93437 -1.19188 0.79707 -1.07662 3.08311 1.03132 1.02982 -1.09364 3.13776 3.07467 0.95121 -1.10058 0.81610 -1.30877 2.89841 -1.31724 2.84107 0.76506 2.97216 0.84729 -1.22872 0.77010 2.89659 -1.34015 -1.35435 0.77213 2.81858 2.90945 -1.24725 0.79920 -1.03650 3.09949 1.06058 1.10047 -1.04673 -3.08563 3.14010 0.99290 -1.04600 -2.64518 0.50737 1.52061 -1.61003 -0.53268 2.61986 0.73413 2.87399 -1.33970 -1.41125 0.72861 2.79810 2.86530 -1.27803 0.79147 0.00015 -0.00003 0.00000 0.00003 -0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00005 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 -0.00005 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00005 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00001 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00009 -0.00007 0.00009 -0.00001 0.00000 0.00007 0.00009 -0.00006 -0.00002 -0.00001 -0.00001 0.00011 0.00003 -0.00006 0.00000 0.00003 -0.00004 -0.00002 -0.00001 -0.00020 -0.00004 0.00000 -0.00001 -0.00002 0.00003 -0.00004 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00001 -0.00006 0.00002 -0.00012 0.00013 0.00003 0.00006 0.00003 -0.00009 -0.00011 0.00006 0.00004 -0.00002 0.00001 -0.00009 -0.00002 0.00003 0.00009 -0.00006 -0.00013 0.00011 -0.00003 0.00003 0.00009 -0.00009 -0.00008 0.00005 -0.00014 0.00021 0.00006 -0.00017 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-0.00006 0.00008 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00007 0.00003 0.00002 0.00002 -0.00012 -0.00004 0.00016 0.00064 0.00016 0.00089 0.00040 0.00075 0.00026 -0.00078 -0.00065 -0.00057 -0.00110 -0.00096 -0.00088 -0.00085 -0.00072 -0.00063 0.00009 0.00004 0.00004 0.00039 0.00034 0.00034 0.00017 0.00012 0.00012 -0.00020 -0.00016 -0.00019 -0.00025 -0.00022 -0.00025 -0.00015 -0.00011 -0.00014 0.00004 -0.00035 0.00055 0.00016 0.00013 0.00016 0.00025 -0.00035 -0.00032 -0.00023 -0.00061 -0.00063 -0.00058 -0.00025 -0.00027 -0.00022 0.00003 -0.00009 -0.00005 -0.00033 -0.00045 -0.00040 0.00028 0.00028 0.00028 0.00022 0.00022 0.00023 0.00003 0.00003 0.00004 0.00040 0.00021 0.00027 0.00034 0.00015 0.00021 0.00029 0.00010 0.00016 0.00042 0.00043 0.00036 0.00037 0.00038 0.00030 0.00036 0.00037 0.00029 -0.00023 -0.00019 -0.00028 -0.00016 -0.00013 -0.00021 -0.00012 -0.00008 -0.00017 -0.00209 -0.00183 -0.00217 -0.00191 -0.00217 -0.00191 -0.00001 -0.00001 0.00002 0.00006 0.00006 0.00009 0.00009 0.00009 0.00012 0.00021 -0.00010 0.00000 0.00016 -0.00008 -0.00001 0.00007 0.00010 -0.00008 0.00007 -0.00002 -0.00001 0.00015 0.00002 -0.00007 -0.00005 0.00003 -0.00006 -0.00003 -0.00004 -0.00030 -0.00011 0.00005 -0.00007 -0.00002 0.00003 -0.00003 -0.00002 -0.00002 -0.00006 -0.00005 -0.00001 -0.00004 -0.00002 -0.00011 0.00015 0.00009 -0.00005 -0.00008 0.00001 -0.00013 0.00011 0.00004 -0.00015 -0.00013 0.00012 0.00000 0.00011 0.00000 0.00000 -0.00018 0.00008 -0.00001 -0.00019 -0.00004 0.00011 0.00001 0.00001 0.00012 -0.00013 0.00001 0.00002 -0.00019 0.00023 0.00008 -0.00016 -0.00003 0.00014 0.00000 -0.00005 0.00011 -0.00002 -0.00034 -0.00014 0.00051 0.00007 -0.00007 0.00001 -0.00011 0.00007 0.00006 -0.00005 0.00001 -0.00003 0.00009 -0.00003 -0.00005 -0.00011 0.00014 -0.00009 -0.00012 0.00010 0.00004 0.00001 0.00006 -0.00001 -0.00004 -0.00004 0.00006 0.00003 0.00001 -0.00015 -0.00016 0.00031 0.00078 0.00013 0.00084 0.00019 0.00070 0.00005 -0.00085 -0.00069 -0.00068 -0.00101 -0.00085 -0.00084 -0.00082 -0.00065 -0.00064 -0.00047 -0.00055 -0.00048 -0.00028 -0.00036 -0.00029 -0.00039 -0.00047 -0.00040 0.00004 0.00007 0.00003 -0.00012 -0.00008 -0.00013 0.00004 0.00008 0.00003 0.00028 -0.00015 0.00096 0.00054 -0.00016 -0.00031 -0.00013 -0.00080 -0.00095 -0.00077 -0.00125 -0.00156 -0.00146 -0.00086 -0.00117 -0.00107 0.00000 0.00000 0.00000 -0.00039 -0.00038 -0.00039 -0.00002 0.00010 -0.00009 -0.00008 0.00004 -0.00015 -0.00016 -0.00003 -0.00023 0.00065 0.00024 0.00064 0.00082 0.00041 0.00081 0.00067 0.00026 0.00066 0.00104 0.00089 0.00100 0.00125 0.00110 0.00121 0.00113 0.00099 0.00109 -0.00019 -0.00017 -0.00037 -0.00029 -0.00027 -0.00047 -0.00005 -0.00003 -0.00022 -0.00174 -0.00159 -0.00183 -0.00168 -0.00216 -0.00201 -0.00016 -0.00010 -0.00003 -0.00007 -0.00001 0.00006 -0.00009 -0.00003 0.00004 2.37270 2.92265 2.94298 2.94883 2.94374 2.58720 2.89263 2.87960 2.88266 2.91142 2.09678 2.09371 2.92347 2.09646 2.09581 2.91298 2.10172 2.09780 2.09133 2.09249 2.94527 2.87991 2.09227 2.91466 2.10075 2.09707 2.08901 2.09269 2.09151 2.08714 2.08893 2.09121 2.08777 2.09017 2.11926 1.93106 1.91886 1.92759 1.91275 1.87985 1.89294 2.14127 2.02435 2.11755 2.15296 2.14486 1.98536 1.96640 1.89910 1.89967 1.89731 1.93251 1.86590 1.99466 1.91030 1.91489 1.88885 1.91119 1.83719 1.97762 1.89757 1.90249 1.91481 1.92675 1.83925 1.91254 1.92881 1.91993 1.92379 1.91592 1.86238 1.90813 1.94077 1.93114 1.92149 1.89182 1.86969 1.99306 1.90094 1.89799 1.92246 1.90906 1.83338 1.93956 1.92026 1.87679 1.93287 1.91566 1.87680 1.92315 1.94376 1.94994 1.88880 1.87606 1.87957 1.91547 1.95945 1.93841 1.87530 1.88381 1.88877 2.16504 2.10437 2.01372 -0.24659 2.88938 1.86856 -1.27865 -2.32636 0.80961 0.79545 -1.30990 2.94590 -1.32332 2.85452 0.82713 2.90384 0.79849 -1.22890 3.07262 -1.11432 0.98836 -1.08446 1.01179 3.11447 0.96338 3.05963 -1.12088 3.05485 -1.14403 0.97329 0.94429 3.02859 -1.13728 -1.12450 0.95980 3.07712 -0.02369 3.11417 3.12382 -0.02151 2.84481 -1.31697 0.69073 -0.30232 1.81908 -2.45640 -0.24809 1.88578 -2.40093 2.89693 -1.25238 0.74409 -0.20420 1.95274 -2.34149 2.93398 -1.19227 0.79669 -1.07664 3.08322 1.03123 1.02974 -1.09359 3.13761 3.07451 0.95118 -1.10081 0.81675 -1.30853 2.89905 -1.31642 2.84148 0.76587 2.97283 0.84754 -1.22806 0.77114 2.89748 -1.33916 -1.35310 0.77324 2.81979 2.91059 -1.24626 0.80029 -1.03669 3.09931 1.06022 1.10018 -1.04700 -3.08610 3.14005 0.99287 -1.04623 -2.64691 0.50578 1.51878 -1.61171 -0.53484 2.61785 0.73397 2.87389 -1.33973 -1.41132 0.72860 2.79816 2.86521 -1.27806 0.79151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000016 0.004226 0.000783 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.723756e-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 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 13 14 14 3 5 12 13 4 6 7 10 8 15 16 9 17 18 8 19 20 21 22 11 14 23 11 24 25 26 27 28 29 30 31 32 33 34 1.2555 1.5467 1.5574 1.5604 1.5578 1.3691 1.5307 1.5238 1.5255 1.5406 1.1096 1.1079 1.547 1.1094 1.1091 1.5415 1.1122 1.1101 1.1067 1.1073 1.5587 1.524 1.1072 1.5424 1.1117 1.1097 1.1055 1.1074 1.1068 1.1045 1.1054 1.1066 1.1048 1.1061 1.1215 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 5 5 12 2 2 4 3 3 7 2 2 2 8 8 15 3 3 3 9 9 17 4 4 4 8 8 19 5 5 5 7 7 21 6 6 6 11 11 14 4 4 4 11 11 24 9 9 9 10 10 26 2 2 2 28 28 29 2 2 2 31 31 32 1 1 9 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 5 12 13 12 13 13 4 6 6 7 10 10 8 15 16 15 16 16 9 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 11 14 23 14 23 23 11 24 25 24 25 25 10 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 9 34 34 110.6334 109.9373 110.4452 109.5969 107.7069 108.465 122.6797 115.9843 121.3353 123.3628 122.8842 113.7527 112.66 108.8109 108.8431 108.7182 110.72 106.9087 114.2963 109.4547 109.709 108.2223 109.5022 105.2562 113.317 108.7217 109.004 109.7211 110.3818 105.377 109.5894 110.5145 109.9958 110.2249 109.7769 106.7003 109.3289 111.2171 110.6543 110.0635 108.3888 107.1293 114.1935 108.9221 108.7426 110.1452 109.3841 105.0445 111.1304 110.0177 107.5337 110.7478 109.7658 107.5246 110.1935 111.3761 111.7175 108.2176 107.4899 107.6877 109.7489 112.2706 111.0649 107.4435 107.9323 108.2178 124.0565 120.5807 115.3598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 12 12 13 13 3 3 3 12 12 12 13 13 13 3 3 3 5 5 5 13 13 13 3 3 3 5 5 5 12 12 12 2 2 6 6 2 2 2 4 4 4 3 3 3 10 10 10 3 3 3 7 7 7 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 6 6 6 14 14 14 23 23 23 6 6 11 11 23 23 4 4 4 24 24 24 25 25 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 11 11 11 11 11 11 11 11 4 6 4 6 4 6 8 15 16 8 15 16 8 15 16 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 7 10 7 10 9 17 18 9 17 18 8 19 20 8 19 20 11 24 25 11 24 25 7 21 22 7 21 22 7 21 22 11 14 23 11 14 23 11 14 23 5 21 22 5 21 22 5 21 22 10 26 27 10 26 27 10 26 27 1 34 1 34 1 34 9 26 27 9 26 27 9 26 -14.1733 165.5418 107.0129 -73.272 -133.3311 46.3841 45.625 -75.0119 168.8263 -75.7626 163.6006 47.4388 166.4244 45.7876 -70.3742 176.075 -63.8144 56.6567 -62.1192 57.9914 178.4625 55.2198 175.3304 -64.1986 175.0281 -65.5524 55.7637 54.1107 173.5301 -65.1537 -64.4312 54.9883 176.3044 -1.3732 178.437 178.9266 -1.2632 163.0047 -75.4394 39.583 -17.276 104.2798 -140.6978 -14.143 108.1369 -137.4795 166.0312 -71.689 42.6946 -11.6999 111.8834 -134.1578 168.1269 -68.2898 45.669 -61.6857 176.6494 59.0904 59.0043 -62.6607 179.7803 176.1655 54.5005 -63.0585 46.7592 -74.9872 166.0665 -75.4723 162.7812 43.835 170.2924 48.5459 -70.4004 44.1236 165.9622 -76.785 -77.5986 44.24 161.4927 166.6995 -71.4619 45.7908 -59.387 177.5875 60.767 63.0524 -59.9731 -176.7937 179.9145 56.889 -59.9315 -151.5574 29.07 87.1247 -92.2478 -30.5206 150.1069 42.0627 164.6675 -76.759 -80.8588 41.746 160.3196 164.1697 -73.2255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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 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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 1.13248 0.85919 0.97824 0.83539 1.09342 0.95560 1.34377 0.22935 0.31607 0.41435 1.17433 0.81390 0.72325 0.52354 0.86500 0.86527 0.85646 0.02082 -0.02025 -0.05448 1.17435 0.81374 0.73965 0.45771 0.88028 0.91388 0.79731 -0.06292 -0.10137 0.19665 1.17434 0.81385 0.74153 0.43249 0.88206 0.91557 0.79669 -0.08105 -0.06639 0.17953 1.17429 0.81415 0.72217 0.64476 0.88292 0.87895 0.90072 0.17056 0.10325 0.15769 1.17422 0.81412 0.71791 0.67733 0.86691 0.90801 0.91591 0.04286 0.21112 0.23251 1.17424 0.81416 0.72244 0.64480 0.88412 0.89543 0.90647 0.08995 0.17743 0.21263 1.17426 0.81421 0.72075 0.63279 0.88720 0.88694 0.89482 0.15048 0.13987 0.15860 1.17428 0.81405 0.72325 0.60445 0.89329 0.88071 0.86833 0.07745 0.06786 0.06878 1.17423 0.81416 0.72078 0.64910 0.87840 0.90159 0.90850 0.08459 0.19977 0.21825 1.17427 0.81421 0.72096 0.64385 0.90758 0.85297 0.90641 0.19435 0.04430 0.20079 1.17423 0.81421 0.72611 0.69728 0.92481 0.90799 0.88633 0.24032 0.21847 0.17146 1.17423 0.81421 0.72552 0.71404 0.92220 0.90857 0.88998 0.22426 0.22458 0.17960 1.17462 0.81386 0.80147 0.46128 0.86246 0.67610 0.95425 0.09530 0.14957 0.13999 0.51498 0.28442 0.51650 0.28102 0.51087 0.25440 0.51414 0.26497 0.51161 0.27236 0.51450 0.27073 0.51581 0.27653 0.51526 0.27739 0.50900 0.25245 0.51308 0.25941 0.51236 0.26473 0.51424 0.25576 0.51349 0.26901 0.51592 0.26155 0.51625 0.25510 0.51731 0.27097 0.51526 0.26253 0.51821 0.25842 0.51555 0.26236 0.51992 0.28725 2.7945 -1.3560 1.4908 3.4453 -99.1949 -84.9901 -86.8447 6.1784 -7.1068 2.4119 -8.8517 5.3531 3.4985 6.1784 -7.1068 2.4119 75.6115 -6.9304 -7.2089 7.0863 -26.8466 23.6992 7.1235 -5.7562 -0.6710 -10.2399 -2527.1456 -1041.5529 -526.7984 125.4212 -113.7671 11.2315 -20.7301 -14.1382 -14.4997 -571.2759 -501.0532 -268.0832 28.2420 -10.7517 12.5514 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:12,13,8,7,11,10,5,6,14,9,4,3,2,1/E:(1,2)/CRV:9.3,11.3,12.3,14.1/rA:34O1CC3C3CCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s3;s4;s5s7;s6;s4;s9s10;s2;s2;s1s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.707338 0.000000 4.474481 1.546656 0.000000 4.554873 2.559931 1.369096 0.000000 6.832879 1.557360 2.552470 2.868928 0.000000 3.683276 2.609518 1.530677 2.529241 3.943650 0.000000 5.809344 3.042475 2.547711 1.523766 2.518385 3.959135 0.000000 6.605389 2.578297 2.916512 2.560778 1.540624 4.437099 1.541509 0.000000 2.458035 3.970280 2.585458 2.914835 5.137099 1.546952 4.421178 5.263806 0.000000 3.939742 3.983185 2.543506 1.525481 4.379053 2.993620 2.553723 3.917049 2.557739 0.000000 3.271182 4.460283 2.923828 2.575783 5.248068 2.533555 3.930077 5.136104 1.558724 1.542409 0.000000 5.615872 1.560368 2.544161 3.522734 2.547587 3.231406 3.945187 3.210255 4.454204 4.842312 5.279012 0.000000 6.519908 1.557808 2.549934 3.711647 2.515532 2.979687 4.319794 3.900554 4.512555 4.968483 5.096442 2.530073 0.000000 1.255467 4.465122 3.222058 3.395748 5.592375 2.534212 4.707027 5.445010 1.524043 3.034699 2.526314 4.485471 5.317649 0.000000 7.345338 2.184244 2.909348 3.098545 1.109581 4.216625 2.732538 2.168378 5.396995 4.480790 5.296069 3.488912 2.615090 6.098059 0.000000 7.653410 2.183460 3.496462 3.936710 1.107948 4.773775 3.490854 2.192920 6.058404 5.456925 6.301560 2.668665 2.822025 6.426759 1.781525 0.000000 4.497265 2.990150 2.169072 3.144608 4.257686 1.109389 4.513055 4.991719 2.167283 3.551714 2.881549 3.867931 2.808572 3.459622 4.279471 5.063205 0.000000 3.738762 2.730210 2.172118 3.345809 4.243951 1.109088 4.654773 4.848009 2.183734 3.939517 3.493996 2.835535 2.988840 2.690665 4.696564 4.877644 1.763052 0.000000 6.568153 3.644855 3.178525 2.155610 2.910536 4.515810 1.112163 2.184076 4.966941 2.891515 4.215631 4.789647 4.654295 5.482963 2.688493 3.872069 4.847505 5.339465 0.000000 5.746810 3.959960 3.337437 2.157763 3.479355 4.616265 1.110137 2.191038 4.781818 2.673111 4.188051 4.600496 5.336937 4.788892 3.795628 4.345529 5.299401 5.281041 1.767510 0.000000 7.632937 3.536520 3.972025 3.498988 2.189367 5.501492 2.186454 1.106701 6.309311 4.732118 6.045124 4.144609 4.695184 6.497947 2.529300 2.507046 5.985023 5.936191 2.429793 2.610300 0.000000 6.317232 2.821078 3.187673 2.953668 2.183206 4.592741 2.181175 1.107319 5.343243 4.234073 5.421260 2.882240 4.291879 5.224734 3.090538 2.553720 5.328017 4.809476 3.082477 2.441200 1.776305 0.000000 2.612307 4.796202 3.523654 3.964520 6.057298 2.197068 5.482541 6.313846 1.107157 3.502587 2.178128 5.244626 5.065591 2.131303 6.249883 6.943898 2.413954 2.601019 5.952934 5.865426 7.359977 6.410556 0.000000 3.604381 4.562750 3.200365 2.159348 4.916442 3.644032 2.866120 4.177134 2.984468 1.111678 2.189958 5.138332 5.734035 2.895901 5.192919 5.932121 4.393002 4.415911 3.396375 2.558243 4.955656 4.255305 3.936276 0.000000 4.910097 4.630335 3.316960 2.155558 4.741309 3.883460 2.688896 4.198818 3.500296 1.109710 2.178682 5.667995 5.524770 4.098134 4.626845 5.838400 4.233078 4.903112 2.603275 2.753575 4.814086 4.706625 4.322847 1.762871 0.000000 3.095460 5.522303 3.977687 3.511278 6.286542 3.498280 4.740246 6.035767 2.198041 2.192983 1.105475 6.236935 6.186608 2.773370 6.348601 7.343582 3.846082 4.346081 5.001714 4.793398 6.906906 6.255066 2.493612 2.432274 2.615463 0.000000 4.215492 4.603748 3.181570 2.969888 5.344367 2.742521 4.262573 5.445453 2.167040 2.181896 1.107416 5.651184 4.945477 3.466436 5.176921 6.402242 2.647305 3.789124 4.307358 4.707623 6.295922 5.911595 2.476290 3.084252 2.422959 1.784856 0.000000 6.669496 2.202730 3.508070 4.476271 2.807354 4.191088 4.692624 3.670230 5.501954 5.868893 6.328890 1.106790 2.728456 5.564527 3.719793 2.473276 4.671925 3.721744 5.452470 5.385152 4.411818 3.352406 6.234866 6.190603 6.629223 7.312330 6.623097 0.000000 5.434625 2.216076 2.837928 3.447949 2.790580 3.693910 3.651082 2.890798 4.638210 4.700024 5.351355 1.104497 3.507730 4.368381 3.853408 2.949210 4.520229 3.397105 4.636700 4.071015 3.799056 2.222374 5.540456 4.770282 5.537436 6.217552 5.894942 1.791434 0.000000 5.052094 2.221094 2.785904 3.924246 3.525392 2.913382 4.666321 4.177347 4.062527 5.027645 5.165698 1.105436 2.825325 4.016310 4.358892 3.719500 3.577737 2.180925 5.529929 5.268524 5.173034 3.819000 4.695470 5.300715 5.967954 6.058980 5.573171 1.783922 1.784326 0.000000 7.487826 2.194632 3.507612 4.586680 2.694460 4.044963 4.935095 4.201439 5.583577 5.941928 6.176804 2.798195 1.106628 6.289904 2.812961 2.551993 3.894157 3.918545 5.241926 5.951946 4.827633 4.555296 6.137063 6.662483 6.457279 7.270108 6.029738 2.538809 3.787687 3.232983 0.000000 6.162679 2.225293 2.872859 4.191914 3.502006 2.722940 5.066385 4.772401 4.240864 5.267596 5.099493 2.757520 1.104823 5.047489 3.687852 3.793791 2.456257 2.444077 5.484790 6.015573 5.657257 5.018532 4.599552 6.005462 5.945192 6.134428 4.962688 3.010207 3.808016 2.601690 1.782768 0.000000 6.852609 2.211065 2.776802 3.723577 2.807080 3.186114 4.322361 4.147943 4.609535 4.844141 4.921333 3.507877 1.106083 5.654479 2.454215 3.285868 2.717258 3.507310 4.399815 5.400988 4.846930 4.770870 5.104928 5.756095 5.213993 6.013237 4.548930 3.774176 4.383094 3.823635 1.789352 1.791127 0.000000 2.065594 3.924368 2.895374 3.067405 4.955164 2.669695 4.168162 4.694983 2.246031 3.101324 3.119988 3.716206 5.006738 1.121520 5.618229 5.706641 3.751754 2.677697 5.093850 4.201563 5.741483 4.312447 3.071954 2.830592 4.200067 3.544449 4.067602 4.789385 3.410074 3.363235 5.874537 4.862952 5.492397 0.000000 1.0597164 0.4951294 0.4230094 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. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 7410 LenP2D= 25289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.03D-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 -581.435379723098 -581.563726879027 -0.128347155929 -581.731464357612 -0.167737478584 -581.285104986472 0.446359371140 -581.735040475605 -0.449935489133 -581.785452663482 -0.050412187878 -581.785661133972 -0.000208470489 -581.785709219868 -0.000048085896 -581.785711305176 -0.000002085309 -581.785911755477 -0.000200450301 -581.785912200062 -0.000000444584 -581.785912035849 0.000000164213 -581.785912258862 -0.000000223013 -581.785912262247 -0.000000003386 -581.785912262595 -0.000000000347 -581.785912262650 -0.000000000055 -581.785912262662 -0.000000000013 -581.785912263 17 5.792700776586e+02 -3.261732017075e+03 1.145913922678e+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. 1.09942996e+00 -5.33489845e-01 5.86526949e-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 -0.059106247 0.024860025 -0.028167999 0.008541016 -0.002345286 0.001617434 0.005601288 0.014001418 0.002268958 -0.003225261 -0.019066566 -0.003807045 0.001017259 0.000579051 0.000417688 -0.001811713 0.005186538 0.005860545 0.006106294 -0.003469463 -0.002644187 0.005673364 -0.004528114 -0.004197031 -0.003695381 0.007674191 0.004463931 -0.005600744 -0.003582550 0.000597129 -0.005842126 -0.007332236 0.007552668 -0.000182839 0.000506921 -0.003017539 -0.001504155 0.002157289 0.000864773 0.040073018 -0.015937133 0.034430041 -0.001334439 -0.001270699 0.001615181 0.000778324 0.002767046 -0.000873056 -0.001676508 0.001553012 -0.000821098 -0.000479559 -0.000757280 0.000900537 0.000470706 -0.001371706 0.000007661 -0.002159414 -0.000703966 0.000352843 0.000875518 -0.000964650 -0.000114430 -0.000620629 0.000174735 0.000258040 0.002685574 -0.003499400 -0.007474249 0.000455556 -0.001495685 -0.000612862 0.000732184 -0.000177133 -0.001277903 -0.000387182 0.000403869 -0.000153675 0.001185921 0.001412117 -0.000207785 0.007350647 0.003828313 0.000109823 -0.001229780 -0.003113940 -0.004976968 -0.004856698 0.005143407 0.000339140 0.007100035 0.001492435 -0.002239245 -0.004739166 0.005777662 0.000796482 0.000015540 -0.004374111 0.005922662 0.009789597 -0.003528113 -0.007790466 0.059106247 0.009778150 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -581.793500812805 -581.793542014491 -0.000041201686 -581.793542213633 -0.000000199142 -581.793542350820 -0.000000137188 -581.793542548191 -0.000000197370 -581.793542553879 -0.000000005688 -581.793542554685 -0.000000000806 -581.793542554743 -0.000000000058 -581.793542554716 0.000000000027 -581.793542555 9 5.786560165471e+02 -3.239296800991e+03 1.135077157431e+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 -18.762195 -9.980498 -9.915045 -9.911834 -9.903581 -9.902401 -9.900572 -9.899584 -9.898995 -9.894598 -9.890697 -9.888198 -9.883043 -9.882813 -0.952363 -0.779515 -0.742926 -0.711313 -0.672666 -0.665764 -0.615580 -0.608718 -0.579489 -0.563732 -0.532121 -0.513348 -0.485241 -0.437481 -0.432454 -0.415431 -0.405348 -0.395364 -0.391033 -0.385257 -0.378768 -0.372409 -0.360846 -0.354202 -0.344595 -0.334978 -0.327544 -0.324247 -0.319510 -0.310425 -0.306713 -0.303739 -0.299571 -0.286771 -0.275602 -0.261464 -0.247985 -0.203182 -0.191027 -0.073638 -0.007190 0.074227 0.077328 0.090634 0.097382 0.106902 0.108555 0.113542 0.114780 0.123682 0.129732 0.132669 0.140340 0.146884 0.153424 0.155254 0.160133 0.166284 0.168626 0.171335 0.183857 0.185499 0.192087 0.200386 0.201321 0.208985 0.215676 0.218007 0.225347 0.230801 0.237640 0.243021 0.249368 0.256299 0.275920 0.282342 0.285714 0.302549 0.311964 0.322430 0.328961 0.336448 0.338036 0.347453 0.356305 0.360857 0.364645 0.374164 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3.113956 3.048934 2.693853 2.697428 2.646869 2.766586 2.666512 2.717404 2.685413 2.628886 2.660068 2.674261 2.790760 2.760241 2.795201 2.814080 2.902903 2.746232 3.034074 2.779378 3.143427 2.857097 2.991785 2.925787 5.013417 57.416562 57.402204 57.412232 57.408402 57.407249 57.402772 57.398845 57.399020 57.376634 57.387174 57.378251 57.395884 57.406065 105.844101 5.786560165471D+02 PT2433.600S Wed Oct 4 08:47:50 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 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 -0.157865 0.232152 0.190692 0.211382 -0.449470 -0.560897 -0.521667 -0.459907 -0.172447 -0.549375 -0.459685 -0.761229 -0.777190 -0.128899 0.200604 0.202478 0.234731 0.220886 0.216028 0.214775 0.207660 0.207350 0.238557 0.227516 0.222915 0.230003 0.217498 0.222533 0.228655 0.211725 0.222209 0.223368 0.222091 0.192822 0.00000 -9.90240 -9.90057 -9.89958 -9.89899 -9.89460 -9.89070 -9.88820 -9.88304 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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 -18.76219 -9.98050 -9.91504 -9.91183 -9.90358 -9.90240 -9.90057 -9.89958 -9.89899 -9.89460 -9.89070 -9.88820 -9.88304 -9.88281 -0.95236 -0.77952 -0.74293 -0.71131 -0.67267 -0.66576 -0.61558 -0.60872 -0.57949 -0.56373 -0.53212 -0.51335 -0.48524 -0.43748 -0.43245 -0.41543 -0.40535 -0.39536 -0.39103 -0.38526 -0.37877 -0.37241 -0.36085 -0.35420 -0.34460 -0.33498 -0.32754 -0.32425 -0.31951 -0.31042 -0.30671 -0.30374 -0.29957 -0.28677 -0.27560 -0.26146 -0.24799 -0.20318 -0.19103 -0.07364 -0.00719 0.07423 0.07733 0.09063 0.09738 0.10690 0.10855 0.11354 0.11478 0.12368 0.12973 0.13267 0.14034 0.14688 0.15342 0.15525 0.16013 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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 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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 1.13257 0.85912 0.98109 0.85619 1.10095 0.92665 1.32967 0.23427 0.34585 0.42488 1.17438 0.81392 0.72201 0.54203 0.85720 0.85898 0.84905 0.03247 -0.02066 -0.04456 1.17441 0.81379 0.73852 0.49450 0.86943 0.90164 0.78960 -0.06372 -0.10307 0.19904 1.17441 0.81388 0.74177 0.46282 0.87285 0.90450 0.78639 -0.07548 -0.07019 0.19023 1.17431 0.81416 0.72204 0.64967 0.88153 0.87504 0.89733 0.17336 0.09371 0.15189 1.17424 0.81413 0.71740 0.68722 0.85891 0.90271 0.91755 0.05693 0.20583 0.23382 1.17426 0.81417 0.72210 0.65334 0.87746 0.89160 0.90506 0.08862 0.17843 0.20803 1.17428 0.81422 0.72077 0.63710 0.88227 0.88460 0.89406 0.14585 0.14193 0.15976 1.17430 0.81406 0.72368 0.60249 0.89196 0.87592 0.86653 0.07248 0.07701 0.06249 1.17425 0.81417 0.72027 0.66066 0.87313 0.89859 0.90681 0.08287 0.19021 0.20536 1.17430 0.81422 0.72218 0.65111 0.91204 0.84042 0.90095 0.19659 0.05100 0.18961 1.17428 0.81424 0.72464 0.70730 0.91642 0.89861 0.88225 0.23580 0.21541 0.17694 1.17427 0.81423 0.72402 0.72218 0.91486 0.90236 0.88202 0.22247 0.22441 0.17698 1.17471 0.81389 0.80137 0.48116 0.88317 0.62269 0.94457 0.07587 0.17266 0.14070 0.51373 0.28988 0.51493 0.28703 0.51177 0.25498 0.51364 0.26760 0.51105 0.27470 0.51305 0.27223 0.51477 0.27822 0.51497 0.27896 0.51211 0.24447 0.51176 0.26124 0.51195 0.26842 0.51349 0.25284 0.51343 0.27320 0.51106 0.27352 0.51260 0.26085 0.51291 0.27854 0.51085 0.27476 0.51383 0.26333 0.51109 0.27041 0.51063 0.30597 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 -0.191237 0.215172 0.185852 0.198823 -0.433036 -0.568730 -0.513082 -0.454852 -0.160927 -0.526329 -0.452422 -0.745887 -0.757799 -0.110782 0.196388 0.198037 0.233247 0.218760 0.214250 0.214726 0.207009 0.206078 0.243423 0.226994 0.219630 0.233667 0.213373 0.215416 0.226551 0.208545 0.214393 0.222844 0.218504 0.183400 0.00000 1.23569483e+00 -3.14006710e-01 6.57710829e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1408 -0.7981 1.6717 3.6464 -101.8628 -83.3721 -87.2941 3.6363 -8.2111 1.5981 -11.0198 7.4709 3.5489 3.6363 -8.2111 1.5981 97.0985 -1.2390 -5.9078 2.8311 -16.5253 29.6181 9.5902 -2.8501 -2.0840 -6.9899 -2735.9081 -1030.3496 -538.3277 74.0516 -145.1207 -19.3568 -31.1506 -18.1998 -24.5662 -565.4717 -530.7022 -266.5781 15.4851 -4.2138 -0.2532 0 -581.7935426 4.527E-9 4.107E-5 -8.1929325,5.5544258,2.6385067,2.7035078,-6.1047759,1.1881807 C01 [X(C13H20O1)] 1.2356948 -0.3140067 0.6577108 @ -0.000138722 -0.000018275 -0.000058152 -0.000039169 -0.000043827 0.000035280 0.000035817 -0.000008094 -0.000028108 -0.000050659 0.000037555 0.000008788 0.000006113 0.000037949 0.000013538 0.000046764 0.000042420 0.000002427 0.000023308 -0.000016710 -0.000005716 0.000011719 -0.000016158 -0.000004272 -0.000123250 -0.000150586 -0.000073652 0.000011803 0.000006666 0.000004629 0.000009164 0.000038655 0.000014533 0.000000642 0.000050136 -0.000038329 -0.000010795 0.000025165 -0.000000655 0.000253037 0.000038422 0.000072109 0.000000124 0.000008423 -0.000002665 -0.000000599 0.000007696 0.000011802 -0.000012196 -0.000003427 -0.000001378 -0.000011210 -0.000018041 -0.000006404 0.000024749 0.000009919 0.000017031 0.000007897 0.000000238 0.000026921 0.000002620 0.000011091 0.000017848 0.000001583 -0.000009815 0.000020043 -0.000004167 0.000007646 -0.000008898 0.000014749 -0.000005604 0.000006228 0.000003670 -0.000007648 0.000009401 0.000014401 -0.000013351 -0.000005347 0.000013311 0.000002144 -0.000009260 -0.000015718 -0.000003422 0.000003429 0.000004346 0.000001638 0.000021601 0.000010142 -0.000012723 -0.000014328 -0.000019187 0.000008467 -0.000003069 -0.000005171 -0.000006956 -0.000011820 -0.000011782 0.000016901 -0.000013322 -0.000053335 -0.000016495 -0.000000233 172.13849999999996 AuxInfo=1/0/N:12,13,8,7,11,10,5,6,14,9,4,3,2,1/E:(1,2)/CRV:9.3,11.3,12.3,14.1/rA:34O1CC3C3CCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s3;s4;s5s7;s6;s4;s9s10;s2;s2;s1s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000112226 EM64L-G09RevD.01 4-Oct-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:12,13,8,7,11,10,5,6,14,9,4,3,2,1/E:(1,2)/CRV:9.3,11.3,12.3,14.1/rA:34O1CC3C3CCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s3;s4;s5s7;s6;s4;s9s10;s2;s2;s1s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3848.inp" -scrdir="/scratch/" chk=000112226-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 000112226 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| 0.000481 0.000112 0.044353 0.016802 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.142186e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 943.7700693546 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:12,13,8,7,11,10,5,6,14,9,4,3,2,1/E:(1,2)/CRV:9.3,11.3,12.3,14.1/rA:34O1CC3C3CCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s3;s4;s5s7;s6;s4;s9s10;s2;s2;s1s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.707338 0.000000 4.474481 1.546656 0.000000 4.554873 2.559931 1.369096 0.000000 6.832879 1.557360 2.552470 2.868929 0.000000 3.683276 2.609518 1.530677 2.529241 3.943650 0.000000 5.809344 3.042475 2.547711 1.523765 2.518385 3.959135 0.000000 6.605389 2.578297 2.916512 2.560778 1.540624 4.437099 1.541509 0.000000 2.458034 3.970280 2.585458 2.914835 5.137099 1.546953 4.421178 5.263806 0.000000 3.939742 3.983185 2.543506 1.525481 4.379053 2.993620 2.553723 3.917049 2.557739 0.000000 3.271181 4.460283 2.923828 2.575783 5.248069 2.533555 3.930078 5.136104 1.558724 1.542410 0.000000 5.615872 1.560368 2.544162 3.522735 2.547587 3.231406 3.945187 3.210255 4.454204 4.842312 5.279012 0.000000 6.519908 1.557808 2.549934 3.711648 2.515531 2.979688 4.319794 3.900554 4.512556 4.968483 5.096443 2.530074 0.000000 1.255467 4.465122 3.222058 3.395749 5.592376 2.534212 4.707027 5.445011 1.524043 3.034699 2.526314 4.485470 5.317650 0.000000 7.345338 2.184244 2.909348 3.098544 1.109581 4.216625 2.732538 2.168378 5.396995 4.480789 5.296069 3.488913 2.615089 6.098059 0.000000 7.653409 2.183460 3.496462 3.936709 1.107947 4.773775 3.490853 2.192920 6.058404 5.456924 6.301560 2.668665 2.822024 6.426759 1.781524 0.000000 4.497265 2.990151 2.169072 3.144609 4.257687 1.109390 4.513055 4.991719 2.167284 3.551714 2.881549 3.867931 2.808572 3.459623 4.279471 5.063205 0.000000 3.738762 2.730210 2.172118 3.345809 4.243951 1.109088 4.654773 4.848009 2.183734 3.939517 3.493995 2.835535 2.988840 2.690665 4.696563 4.877644 1.763052 0.000000 6.568154 3.644855 3.178525 2.155609 2.910536 4.515810 1.112163 2.184075 4.966941 2.891515 4.215632 4.789647 4.654295 5.482963 2.688492 3.872069 4.847506 5.339466 0.000000 5.746810 3.959959 3.337437 2.157762 3.479355 4.616265 1.110136 2.191038 4.781818 2.673111 4.188051 4.600496 5.336937 4.788892 3.795627 4.345529 5.299401 5.281041 1.767510 0.000000 7.632938 3.536521 3.972025 3.498988 2.189368 5.501492 2.186454 1.106701 6.309312 4.732118 6.045125 4.144610 4.695184 6.497947 2.529300 2.507046 5.985023 5.936192 2.429793 2.610300 0.000000 6.317232 2.821078 3.187673 2.953667 2.183206 4.592740 2.181175 1.107319 5.343243 4.234072 5.421260 2.882240 4.291879 5.224734 3.090538 2.553719 5.328017 4.809476 3.082476 2.441199 1.776306 0.000000 2.612307 4.796202 3.523654 3.964520 6.057298 2.197068 5.482540 6.313846 1.107156 3.502587 2.178127 5.244626 5.065591 2.131303 6.249882 6.943897 2.413954 2.601018 5.952934 5.865425 7.359977 6.410555 0.000000 3.604381 4.562750 3.200365 2.159349 4.916443 3.644032 2.866120 4.177134 2.984468 1.111679 2.189958 5.138332 5.734036 2.895902 5.192919 5.932121 4.393002 4.415911 3.396375 2.558243 4.955656 4.255305 3.936276 0.000000 4.910097 4.630336 3.316960 2.155558 4.741310 3.883460 2.688896 4.198818 3.500297 1.109710 2.178683 5.667996 5.524771 4.098135 4.626845 5.838399 4.233078 4.903112 2.603275 2.753575 4.814086 4.706625 4.322848 1.762871 0.000000 3.095460 5.522303 3.977687 3.511278 6.286543 3.498280 4.740246 6.035767 2.198040 2.192984 1.105475 6.236935 6.186608 2.773370 6.348601 7.343582 3.846082 4.346081 5.001714 4.793398 6.906907 6.255066 2.493611 2.432274 2.615463 0.000000 4.215492 4.603748 3.181570 2.969889 5.344367 2.742520 4.262573 5.445453 2.167040 2.181896 1.107417 5.651184 4.945477 3.466437 5.176921 6.402241 2.647305 3.789123 4.307358 4.707622 6.295922 5.911594 2.476290 3.084252 2.422959 1.784856 0.000000 6.669496 2.202730 3.508070 4.476271 2.807354 4.191089 4.692624 3.670229 5.501954 5.868893 6.328890 1.106789 2.728456 5.564527 3.719793 2.473276 4.671925 3.721744 5.452469 5.385152 4.411818 3.352406 6.234866 6.190603 6.629223 7.312330 6.623097 0.000000 5.434625 2.216075 2.837928 3.447949 2.790580 3.693910 3.651081 2.890798 4.638210 4.700024 5.351355 1.104497 3.507730 4.368380 3.853408 2.949210 4.520229 3.397105 4.636699 4.071015 3.799056 2.222374 5.540455 4.770282 5.537436 6.217552 5.894942 1.791434 0.000000 5.052094 2.221094 2.785905 3.924246 3.525392 2.913383 4.666321 4.177347 4.062528 5.027646 5.165698 1.105435 2.825326 4.016311 4.358891 3.719500 3.577737 2.180926 5.529929 5.268524 5.173035 3.819000 4.695471 5.300715 5.967955 6.058980 5.573171 1.783922 1.784326 0.000000 7.487826 2.194632 3.507613 4.586681 2.694460 4.044963 4.935094 4.201439 5.583578 5.941928 6.176805 2.798195 1.106628 6.289904 2.812961 2.551993 3.894157 3.918545 5.241926 5.951946 4.827634 4.555297 6.137063 6.662483 6.457279 7.270108 6.029738 2.538810 3.787687 3.232983 0.000000 6.162678 2.225293 2.872859 4.191915 3.502006 2.722941 5.066385 4.772400 4.240865 5.267596 5.099493 2.757519 1.104823 5.047489 3.687851 3.793790 2.456257 2.444077 5.484790 6.015572 5.657257 5.018531 4.599552 6.005462 5.945192 6.134428 4.962688 3.010207 3.808016 2.601690 1.782768 0.000000 6.852608 2.211066 2.776802 3.723577 2.807081 3.186114 4.322361 4.147944 4.609535 4.844140 4.921333 3.507878 1.106084 5.654479 2.454215 3.285868 2.717258 3.507310 4.399815 5.400988 4.846930 4.770870 5.104928 5.756095 5.213993 6.013237 4.548929 3.774177 4.383094 3.823636 1.789353 1.791127 0.000000 2.065594 3.924368 2.895374 3.067405 4.955165 2.669695 4.168162 4.694983 2.246031 3.101324 3.119988 3.716206 5.006738 1.121520 5.618229 5.706641 3.751755 2.677697 5.093850 4.201562 5.741483 4.312447 3.071954 2.830592 4.200067 3.544449 4.067602 4.789384 3.410074 3.363235 5.874538 4.862952 5.492397 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:12,13,8,7,11,10,5,6,14,9,4,3,2,1/E:(1,2)/CRV:9.3,11.3,12.3,14.1/rA:34O1CC3C3CCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s3;s4;s5s7;s6;s4;s9s10;s2;s2;s1s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0597164 0.4951293 0.4230093 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= 7410 LenP2D= 25289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.03D-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 -581.457193046013 -581.577866710316 -0.120673664303 -581.707935661225 -0.130068950909 -580.914952133061 0.792983528164 -581.697284328702 -0.782332195641 -581.793129338024 -0.095845009322 -581.793217321449 -0.000087983424 -581.793276951057 -0.000059629608 -581.793280885717 -0.000003934661 -581.793491490918 -0.000210605201 -581.793491831011 -0.000000340093 -581.793491668389 0.000000162623 -581.793491983234 -0.000000314845 -581.793491992242 -0.000000009008 -581.793491992573 -0.000000000331 -581.793491992732 -0.000000000159 -581.793491992749 -0.000000000016 -581.793491993 17 5.786562419376e+02 -3.239297064050e+03 1.135077260765e+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= 402653184 MDV= 269844708 LenX= 269844708 LenY= 269811867 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664846. 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= 1.84D+02 7.44D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.73D-15 1.00D-09 XBig12= 5.49D+01 2.63D+00. 102 vectors produced by pass 2 Test12= 6.73D-15 1.00D-09 XBig12= 1.10D-01 3.77D-02. 102 vectors produced by pass 3 Test12= 6.73D-15 1.00D-09 XBig12= 3.48D-05 5.76D-04. 45 vectors produced by pass 4 Test12= 6.73D-15 1.00D-09 XBig12= 2.16D-09 3.37D-06. 3 vectors produced by pass 5 Test12= 6.73D-15 1.00D-09 XBig12= 8.00D-14 2.16D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 456 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.961 -2.220 139.858 0.643 1.370 114.210 233.610 -4.969 248.703 -8.443 2.980 197.621 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2009.500S Wed Oct 4 08:58:39 2017 -18.76219 -9.98050 -9.91506 -9.91183 -9.90358 -9.90239 -9.90056 -9.89958 -9.89899 -9.89458 -9.89068 -9.88820 -9.88305 -9.88282 -0.95236 -0.77951 -0.74292 -0.71131 -0.67266 -0.66577 -0.61558 -0.60872 -0.57949 -0.56373 -0.53212 -0.51335 -0.48524 -0.43748 -0.43244 -0.41543 -0.40534 -0.39537 -0.39103 -0.38526 -0.37877 -0.37242 -0.36084 -0.35420 -0.34460 -0.33498 -0.32754 -0.32424 -0.31951 -0.31043 -0.30671 -0.30374 -0.29957 -0.28677 -0.27560 -0.26146 -0.24799 -0.20318 -0.19102 -0.07364 -0.00719 0.07423 0.07734 0.09064 0.09738 0.10691 0.10855 0.11354 0.11478 0.12368 0.12974 0.13267 0.14035 0.14688 0.15343 0.15526 0.16014 0.16629 0.16863 0.17133 0.18386 0.18550 0.19209 0.20039 0.20132 0.20898 0.21568 0.21800 0.22535 0.23080 0.23764 0.24302 0.24937 0.25630 0.27593 0.28235 0.28572 0.30256 0.31197 0.32244 0.32896 0.33646 0.33804 0.34746 0.35631 0.36087 0.36465 0.37418 0.38871 0.39804 0.40420 0.41508 0.42480 0.42650 0.43477 0.46596 0.47955 0.48499 0.49071 0.49946 0.50568 0.51249 0.51923 0.53124 0.54987 0.55204 0.57030 0.57998 0.61663 0.62719 0.64519 0.67245 0.73804 0.74952 0.76348 0.77669 0.82586 0.83469 0.84720 0.88442 0.90198 0.91607 0.93774 0.95488 0.96155 0.98450 0.99359 1.01171 1.03296 1.06099 1.08151 1.10461 1.10771 1.11632 1.13558 1.15161 1.16006 1.16653 1.18668 1.18880 1.21226 1.23289 1.24417 1.26464 1.28308 1.33065 1.33631 1.41751 1.44510 1.47097 1.48547 1.68887 22.40005 22.47771 22.57887 22.59126 22.60305 22.62200 22.64603 22.66244 22.67988 22.69339 22.69595 22.73268 22.81093 41.53005 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 -0.191231 0.214607 0.185837 0.198956 -0.432882 -0.568527 -0.513184 -0.454575 -0.160839 -0.526285 -0.452455 -0.745727 -0.757789 -0.110848 0.196349 0.198081 0.233207 0.218721 0.214237 0.214739 0.206937 0.206006 0.243404 0.226976 0.219630 0.233661 0.213361 0.215410 0.226532 0.208531 0.214403 0.222851 0.218513 0.183394 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 -0.191231 0.214607 0.185837 0.198956 -0.038451 -0.116599 -0.084209 -0.041633 0.082566 -0.079679 -0.005433 -0.095254 -0.102022 0.072546 0.00000 1.24119784e+00 2.53412851e-01 -6.73233108e-01 1.50961211e+02 -2.22009700e+00 1.39858156e+02 6.43069251e-01 1.37019791e+00 1.14209743e+02 -10.3416 -7.3403 -0.0010 -0.0006 0.0004 14.8240 36.7186 57.6769 81.7873 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.0074 56.6907 81.6650 118.3190 186.6204 190.7934 234.0205 243.3573 266.1805 276.1056 291.9565 315.3441 336.0873 348.0438 377.7692 387.5694 413.8563 459.5002 474.8273 514.7226 558.6418 602.3836 605.7716 689.6008 778.6632 810.1520 847.1966 861.7394 875.0126 883.7237 916.1947 924.9708 940.7086 961.0446 979.1566 989.6193 995.0542 1031.9073 1036.6521 1060.0521 1081.5763 1109.2650 1120.2456 1132.7842 1156.5966 1159.4704 1176.7173 1185.8730 1203.8148 1215.7277 1224.6578 1260.1668 1274.0453 1278.9909 1310.1041 1333.5563 1339.5636 1340.4530 1342.3264 1346.4242 1363.3046 1372.4297 1383.0613 1393.0435 1452.0554 1453.2712 1458.3509 1464.3475 1466.2674 1468.1213 1476.4811 1480.5880 1484.4300 1493.2440 1638.1679 1677.8137 2860.6500 2938.2882 2944.7412 2959.3639 2965.7133 2970.1968 2976.1831 2979.1856 2981.2020 2994.0576 2996.8380 3001.3446 3016.7657 3025.8883 3043.0275 3054.8480 3062.0699 3067.8138 3072.7042 3080.1295 5.4567 4.2958 2.7048 2.5014 2.2279 1.5785 1.5030 2.6919 2.0227 1.0801 2.3832 2.6102 1.9917 2.1476 3.1855 2.5845 2.9428 3.0497 3.1644 2.8807 3.0700 3.2454 2.9337 2.7522 2.3624 1.7711 2.7574 1.5630 2.1297 2.2403 1.9633 1.5134 1.9461 2.0320 1.8208 1.6483 1.6002 1.9384 2.0371 2.0186 1.8119 1.9475 1.5107 1.9541 1.4227 1.3277 2.3121 1.9350 1.8626 1.9196 1.3243 1.5920 1.3194 1.6478 1.6089 1.4306 1.5110 1.4799 1.4673 1.4824 2.0639 1.1891 1.2666 1.2061 1.0822 1.0839 1.0843 1.0797 1.0526 1.0904 1.0843 1.0664 1.0555 1.0640 7.7960 7.2381 1.0853 1.0619 1.0639 1.0597 1.0577 1.0372 1.0382 1.0777 1.0783 1.0789 1.0793 1.0984 1.0839 1.0985 1.1031 1.1026 1.0993 1.0979 1.0998 1.0987 0.0042 0.0081 0.0106 0.0206 0.0457 0.0339 0.0485 0.0939 0.0844 0.0485 0.1197 0.1529 0.1326 0.1533 0.2678 0.2287 0.2970 0.3794 0.4204 0.4497 0.5645 0.6939 0.6343 0.7711 0.8439 0.6849 1.1660 0.6839 0.9607 1.0308 0.9710 0.7629 1.0147 1.1058 1.0285 0.9511 0.9335 1.2161 1.2898 1.3365 1.2488 1.4119 1.1170 1.4774 1.1213 1.0516 1.8863 1.6033 1.5904 1.6716 1.1702 1.4895 1.2618 1.5882 1.6270 1.4990 1.5975 1.5667 1.5577 1.5833 2.2601 1.3196 1.4275 1.3790 1.3444 1.3487 1.3587 1.3641 1.3334 1.3847 1.3927 1.3774 1.3703 1.3978 12.3265 12.0050 5.2328 5.4014 5.4354 5.4682 5.4813 5.3913 5.4179 5.6358 5.6463 5.6984 5.7110 5.8298 5.8119 5.9258 6.0182 6.0625 6.0731 6.0881 6.1179 6.1412 8.3237 1.2945 0.9447 0.6418 0.4049 1.0298 1.1010 0.7431 1.3053 0.0751 1.8561 1.6500 1.3066 1.1120 3.2682 0.6406 5.2365 1.2151 4.7944 1.5625 0.1333 0.2545 2.7580 3.8425 0.7751 3.0976 6.7255 4.8119 4.1312 6.0156 2.2333 0.8716 4.8522 12.3939 2.5629 1.8959 2.6061 3.5810 7.9763 4.9506 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