Gaussian 09 GINC-KIMIK2019 CBGUSER 000061647 EM64L-G09RevD.01 3-Jun-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:7,5,3,2,4,6,8,9,10,11,12,13,14,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:34O1CCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s1s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30987.inp" -scrdir="/scratch/" chk=000061647.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 000061647 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 3 4 15 16 5 17 18 6 19 20 7 21 22 8 23 24 25 26 9 27 10 28 29 11 30 12 31 13 32 14 33 34 1.225 1.532 1.5301 1.0974 1.0969 1.5311 1.0977 1.0968 1.5015 1.096 1.0963 1.5208 1.0964 1.0964 1.3424 1.0891 1.0944 1.0946 1.0945 1.5013 1.0896 1.502 1.0968 1.0962 1.3416 1.0884 1.4458 1.0872 1.3386 1.0874 1.476 1.0839 1.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 15 2 2 2 5 5 17 2 2 2 6 6 19 3 3 3 7 7 21 4 4 8 5 5 5 24 24 25 6 6 9 8 8 8 10 10 28 9 9 11 10 10 12 11 11 13 12 12 14 1 1 13 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 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 23 24 25 26 25 26 26 9 27 27 10 28 29 28 29 29 11 30 30 12 31 31 13 32 32 14 33 33 13 34 34 113.452 109.2958 108.8689 109.9994 108.4362 106.5474 115.7477 108.5024 109.6081 108.4648 107.7649 106.3518 110.9184 109.3424 109.9146 108.6572 110.8294 107.0819 113.6599 109.1717 109.1863 108.7398 109.0328 106.826 127.4896 115.1195 117.3903 110.3474 110.856 110.8904 108.1753 108.1785 108.2963 127.6304 117.1854 115.1827 111.416 110.274 108.8224 110.8677 108.7536 106.5528 123.7038 116.5475 119.7449 123.1554 119.5201 117.3244 122.6841 117.0011 120.3148 119.0096 123.0613 117.9291 121.9254 121.7445 116.3301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 15 15 15 16 16 16 3 3 3 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 19 19 20 20 3 3 3 21 21 21 22 22 22 4 4 23 23 6 6 6 27 27 27 8 8 28 28 29 29 9 9 30 30 10 10 31 31 11 11 32 32 12 12 33 33 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 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 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 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 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 23 8 23 8 23 24 25 26 24 25 26 24 25 26 9 27 9 27 10 28 29 10 28 29 11 30 11 30 11 30 12 31 12 31 13 32 13 32 14 33 14 33 1 34 1 34 177.4735 55.3195 -60.4256 -59.3734 178.4727 62.7275 56.6384 -65.5155 178.7393 63.5173 -176.6718 -59.3956 -59.2485 60.5624 177.8387 -175.4041 -55.5932 61.683 -177.2136 -55.6342 60.8192 -55.0397 66.5398 -177.0068 59.7102 -178.7103 -62.2569 -119.5226 60.7781 120.2581 -59.4412 2.8601 -176.8392 -179.9242 -60.1027 60.228 58.2561 178.0776 -61.5917 -57.872 61.9495 -177.7198 -179.9953 -0.4579 -0.3019 179.2355 -118.5921 4.9662 121.5039 61.8626 -174.5791 -58.0413 116.2434 -64.4653 -6.9768 172.3145 -123.812 55.4793 179.6288 -0.4371 0.359 -179.7069 179.9996 0.0237 0.0642 -179.9117 -179.9708 0.0041 0.0042 179.9792 179.9529 -0.013 -0.0233 -179.9893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 204 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= 6815 LenP2D= 21820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.41D-03 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 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00193 0.00311 0.00350 0.00366 0.00492 0.00747 0.01090 0.01482 0.01615 0.01616 0.01720 0.02043 0.02205 0.02364 0.02844 0.02874 0.02923 0.03409 0.03465 0.03541 0.04060 0.04768 0.04808 0.04865 0.05083 0.05466 0.05541 0.05624 0.06505 0.07072 0.08411 0.08426 0.08601 0.09543 0.09723 0.12255 0.12270 0.12371 0.12968 0.13250 0.14892 0.15985 0.15994 0.16000 0.16000 0.16002 0.16003 0.16026 0.16070 0.16152 0.20902 0.21712 0.21834 0.21898 0.21911 0.21986 0.21990 0.21998 0.22024 0.22071 0.22693 0.24014 0.29245 0.29361 0.29626 0.30453 0.31162 0.32229 0.32283 0.33288 0.33949 0.33979 0.34033 0.34041 0.34057 0.34087 0.34095 0.34125 0.34130 0.34199 0.34291 0.34303 0.34392 0.34886 0.34974 0.35039 0.35122 0.35268 0.35560 0.36319 0.39532 0.56748 0.57080 0.62461 0.85385 RFO step: Lambda=-1.15821931D-08. 1 2 3 0.00215974 0.00000248 0.00000000 0.00000099 0.00000002 0.00000002 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 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 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 2.39131 2.91902 2.93853 2.09789 2.09601 2.92072 2.09874 2.09524 2.86270 2.09831 2.09392 2.91794 2.09677 2.09658 2.56586 2.08428 2.08925 2.09080 2.09100 2.88060 2.08113 2.86030 2.08925 2.10179 2.58962 2.08254 2.74568 2.07772 2.60222 2.08365 2.77042 2.07433 2.12038 1.98477 1.90862 1.90755 1.90481 1.89831 1.85533 1.97340 1.90594 1.91102 1.90660 1.90982 1.85319 1.97411 1.89073 1.91337 1.90300 1.91588 1.86328 1.97097 1.90747 1.90502 1.91197 1.91104 1.85368 2.19071 2.01965 2.07282 1.94666 1.93683 1.93716 1.88136 1.88118 1.87786 2.17413 2.08099 2.02802 1.94986 1.92299 1.89972 1.92478 1.89668 1.86758 2.18400 2.02795 2.07110 2.15176 2.08301 2.04841 2.18193 2.03850 2.06276 2.11628 2.12122 2.04568 2.17624 2.10534 2.00160 3.14073 1.01418 -1.00810 -1.00847 -3.13503 1.12588 1.01594 -1.11061 -3.13290 1.15209 -3.01940 -0.99229 -0.98399 1.12770 -3.12837 -3.00117 -0.88949 1.13763 -3.13968 -1.00680 1.01357 -1.01350 1.11938 3.13976 1.00848 3.14136 -1.12145 -2.16196 0.97798 2.01649 -1.12675 -0.01897 3.12097 -3.13990 -1.04192 1.04531 1.01293 3.11091 -1.08504 -1.01335 1.08463 -3.11133 -3.14062 0.01103 0.00266 -3.12887 -2.04788 0.09802 2.14080 1.08392 -3.05337 -1.01058 2.14382 -0.98023 -0.00106 -3.12511 -2.04308 1.11606 -3.12951 0.01069 -0.00586 3.13434 -3.13524 0.00626 0.00772 -3.13397 -3.14075 0.00045 0.00094 -3.14105 3.14086 -0.00079 -0.00035 3.14118 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -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 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00001 -0.00005 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 -0.00002 -0.00005 -0.00002 -0.00002 0.00001 -0.00003 -0.00002 -0.00002 -0.00002 0.00007 -0.00003 -0.00009 -0.00002 -0.00003 0.00001 -0.00002 -0.00004 -0.00002 0.00003 -0.00002 -0.00006 -0.00004 -0.00009 -0.00006 -0.00003 0.00002 0.00001 0.00008 0.00000 0.00006 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00004 0.00001 0.00003 -0.00006 -0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00005 -0.00003 -0.00003 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00008 -0.00008 0.00007 0.00006 0.00002 0.00004 0.00002 -0.00006 0.00000 -0.00006 0.00006 0.00001 0.00000 -0.00001 0.00002 -0.00008 0.00006 -0.00004 -0.00007 0.00011 0.00034 0.00034 0.00034 0.00028 0.00028 0.00028 0.00027 0.00028 0.00027 0.00020 0.00026 0.00026 0.00028 0.00034 0.00035 0.00023 0.00029 0.00030 -0.00029 -0.00030 -0.00032 -0.00030 -0.00030 -0.00032 -0.00030 -0.00031 -0.00032 -0.00120 -0.00107 -0.00126 -0.00113 -0.00122 -0.00109 0.00001 0.00000 0.00001 0.00003 0.00003 0.00004 0.00001 0.00001 0.00002 0.00030 0.00017 0.00017 0.00003 -0.00112 -0.00109 -0.00115 -0.00099 -0.00096 -0.00102 -0.00008 -0.00009 -0.00003 -0.00004 -0.00013 -0.00014 0.00007 0.00004 0.00008 0.00005 0.00002 0.00001 0.00005 0.00005 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00004 0.00000 0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 0.00002 0.00000 0.00000 0.00001 0.00004 0.00001 -0.00001 0.00000 0.00004 0.00001 0.00001 -0.00005 0.00001 -0.00003 0.00003 0.00005 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00007 0.00000 -0.00007 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00005 -0.00001 -0.00004 0.00004 0.00001 -0.00007 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00003 0.00000 -0.00003 -0.00004 -0.00002 0.00006 0.00003 0.00004 -0.00006 -0.00001 0.00004 -0.00002 0.00003 0.00003 0.00004 0.00005 0.00005 0.00006 0.00002 0.00002 0.00003 0.00011 0.00007 0.00009 0.00011 0.00007 0.00009 0.00008 0.00004 0.00006 0.00017 0.00017 0.00018 0.00016 0.00017 0.00017 0.00016 0.00016 0.00016 0.00004 -0.00001 0.00000 -0.00006 0.00005 0.00000 -0.00006 -0.00007 -0.00006 -0.00007 -0.00008 -0.00007 -0.00006 -0.00007 -0.00006 -0.00002 0.00000 0.00003 0.00006 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-0.00003 0.00009 0.00037 0.00037 0.00038 0.00033 0.00033 0.00034 0.00029 0.00030 0.00031 0.00031 0.00033 0.00036 0.00039 0.00041 0.00043 0.00032 0.00034 0.00036 -0.00013 -0.00013 -0.00014 -0.00013 -0.00014 -0.00015 -0.00014 -0.00015 -0.00016 -0.00116 -0.00108 -0.00127 -0.00119 -0.00117 -0.00110 -0.00006 -0.00006 -0.00005 -0.00004 -0.00005 -0.00003 -0.00005 -0.00005 -0.00004 0.00027 0.00017 0.00020 0.00009 -0.00154 -0.00145 -0.00157 -0.00144 -0.00135 -0.00147 -0.00044 -0.00040 -0.00044 -0.00040 -0.00054 -0.00051 0.00014 0.00008 0.00010 0.00005 0.00006 -0.00003 0.00011 0.00002 -0.00009 -0.00002 0.00001 0.00007 -0.00001 0.00004 -0.00007 -0.00002 2.39136 2.91902 2.93849 2.09788 2.09599 2.92072 2.09873 2.09523 2.86271 2.09829 2.09392 2.91791 2.09676 2.09657 2.56586 2.08428 2.08924 2.09079 2.09098 2.88067 2.08113 2.86021 2.08924 2.10177 2.58963 2.08253 2.74567 2.07771 2.60224 2.08363 2.77041 2.07430 2.12029 1.98466 1.90860 1.90754 1.90485 1.89843 1.85532 1.97350 1.90590 1.91100 1.90657 1.90979 1.85321 1.97411 1.89084 1.91338 1.90295 1.91583 1.86325 1.97098 1.90745 1.90501 1.91196 1.91105 1.85368 2.19073 2.01966 2.07279 1.94663 1.93685 1.93720 1.88136 1.88117 1.87784 2.17419 2.08100 2.02795 1.94991 1.92292 1.89957 1.92486 1.89676 1.86758 2.18402 2.02797 2.07107 2.15179 2.08296 2.04844 2.18189 2.03848 2.06281 2.11633 2.12118 2.04568 2.17619 2.10530 2.00169 3.14110 1.01455 -1.00772 -1.00815 -3.13470 1.12622 1.01623 -1.11032 -3.13259 1.15240 -3.01907 -0.99193 -0.98360 1.12811 -3.12794 -3.00086 -0.88915 1.13799 -3.13981 -1.00693 1.01343 -1.01363 1.11924 3.13961 1.00834 3.14121 -1.12161 -2.16312 0.97690 2.01523 -1.12794 -0.02014 3.11988 -3.13995 -1.04198 1.04527 1.01289 3.11087 -1.08507 -1.01340 1.08457 -3.11136 -3.14035 0.01120 0.00286 -3.12878 -2.04942 0.09656 2.13923 1.08249 -3.05471 -1.01205 2.14338 -0.98063 -0.00150 -3.12551 -2.04362 1.11555 -3.12938 0.01077 -0.00576 3.13439 -3.13518 0.00623 0.00783 -3.13395 -3.14083 0.00043 0.00095 -3.14098 3.14085 -0.00075 -0.00042 3.14116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.007000 0.002160 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.687706e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 3 4 15 16 5 17 18 6 19 20 7 21 22 8 23 24 25 26 9 27 10 28 29 11 30 12 31 13 32 14 33 34 1.2654 1.5447 1.555 1.1102 1.1092 1.5456 1.1106 1.1088 1.5149 1.1104 1.1081 1.5441 1.1096 1.1095 1.3578 1.103 1.1056 1.1064 1.1065 1.5243 1.1013 1.5136 1.1056 1.1122 1.3704 1.102 1.4529 1.0995 1.377 1.1026 1.466 1.0977 1.1221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 15 2 2 2 5 5 17 2 2 2 6 6 19 3 3 3 7 7 21 4 4 8 5 5 5 24 24 25 6 6 9 8 8 8 10 10 28 9 9 11 10 10 12 11 11 13 12 12 14 1 1 13 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 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 23 24 25 26 25 26 26 9 27 27 10 28 29 28 29 29 11 30 30 12 31 31 13 32 32 14 33 33 13 34 34 113.7188 109.356 109.2945 109.1374 108.765 106.3027 113.0674 109.2022 109.4936 109.2401 109.4244 106.1799 113.1082 108.3309 109.628 109.0337 109.7717 106.7583 112.928 109.2901 109.1495 109.5475 109.4946 106.208 125.5184 115.7176 118.764 111.5353 110.9721 110.9913 107.7942 107.7836 107.5934 124.5687 119.2322 116.1968 111.719 110.1792 108.846 110.2816 108.6719 107.0043 125.1342 116.193 118.6655 123.2865 119.3479 117.3655 125.0153 116.7973 118.1874 121.2539 121.5372 117.2089 124.6896 120.6271 114.6833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 15 15 15 16 16 16 3 3 3 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 19 19 20 20 3 3 3 21 21 21 22 22 22 4 4 23 23 6 6 6 27 27 27 8 8 28 28 29 29 9 9 30 30 10 10 31 31 11 11 32 32 12 12 33 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 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 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 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 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 23 8 23 8 23 24 25 26 24 25 26 24 25 26 9 27 9 27 10 28 29 10 28 29 11 30 11 30 11 30 12 31 12 31 13 32 13 32 14 33 14 33 1 34 1 179.9508 58.1083 -57.7599 -57.7814 -179.6238 64.508 58.2089 -63.6336 -179.5018 66.01 -172.9991 -56.8541 -56.3785 64.6124 -179.2426 -171.9546 -50.9638 65.1813 -179.8904 -57.6855 58.0736 -58.0692 64.1357 179.8947 57.7816 179.9865 -64.2544 -123.8714 56.0344 115.5365 -64.5577 -1.0871 178.8187 -179.9028 -59.6974 59.8921 58.0368 178.2422 -62.1683 -58.0609 62.1445 -178.2659 -179.9445 0.6322 0.1523 -179.2709 -117.3348 5.6159 122.6589 62.1043 -174.945 -57.902 122.8317 -56.1631 -0.0607 -179.0555 -117.0599 63.9454 -179.3079 0.6126 -0.3359 179.5845 -179.6358 0.3587 0.4423 -179.5632 -179.9516 0.0256 0.0539 -179.9688 179.9579 -0.0452 -0.0203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:7,5,3,2,4,6,8,9,10,11,12,13,14,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:34O1CCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s1s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.741786 0.000000 8.670979 1.532027 0.000000 9.904515 1.530139 2.560144 0.000000 8.858744 2.594069 1.531064 3.951504 0.000000 8.817702 2.497294 3.056986 1.501515 4.485468 0.000000 8.117485 3.944972 2.554543 5.112278 1.520767 5.442834 0.000000 8.175495 3.589541 3.727396 2.551447 5.190022 1.342356 5.851583 0.000000 7.311255 4.873798 4.863484 3.966506 6.197998 2.552795 6.685699 1.501304 0.000000 5.985206 5.487152 5.044325 4.857997 6.208211 3.569515 6.349169 2.481279 1.502022 0.000000 4.803828 5.999379 5.407775 5.646640 6.325800 4.338776 6.317923 3.519747 2.508433 1.341579 0.000000 3.546123 6.969102 6.117877 6.773169 6.829045 5.588654 6.495399 4.746705 3.853210 2.451902 1.445803 0.000000 2.364658 7.749972 6.846220 7.730766 7.332138 6.552004 6.890479 5.864838 4.952205 3.672222 2.443822 1.338568 0.000000 1.225036 8.882198 7.824054 8.938572 8.163270 7.846559 7.476713 7.114768 6.264920 4.877320 3.785010 2.426228 1.475991 0.000000 9.708105 1.097435 2.159311 2.166637 2.841078 2.740945 4.264380 3.972871 5.058056 5.732179 6.070116 7.094729 7.740764 8.937545 0.000000 10.713285 1.096878 2.153410 2.146167 2.813692 3.432589 4.215765 4.508038 5.871360 6.503038 7.061395 7.990490 8.776336 9.859383 1.758745 0.000000 8.901998 2.149285 1.097704 2.754639 2.147955 3.376323 2.749094 3.779303 5.005594 5.095298 5.628678 6.243789 7.096639 7.975577 3.056675 2.502211 0.000000 7.661140 2.162821 1.096779 2.810995 2.138175 2.723175 2.773836 3.178617 4.072713 4.108489 4.350938 5.066660 5.776962 6.806900 2.505899 3.061570 1.756638 0.000000 10.829683 2.157171 3.494425 1.095980 4.743549 2.123349 6.028099 3.232870 4.553149 5.646742 6.456769 7.671135 8.615735 9.879078 2.496120 2.440046 3.740940 3.814338 0.000000 10.151588 2.164679 2.806988 1.096259 4.231788 2.151036 5.219121 2.709114 4.210164 4.977158 5.917427 6.941849 8.003194 9.118721 3.073021 2.488392 2.551279 3.164414 1.763178 0.000000 9.921873 2.810636 2.156071 4.224938 1.096353 5.062604 2.141502 5.863043 7.009205 7.124677 7.342557 7.873019 8.413029 9.222567 3.144409 2.585083 2.511981 3.046296 4.872303 4.407401 0.000000 8.776867 2.849702 2.156272 4.275518 1.096371 4.653658 2.145279 5.481217 6.356239 6.423028 6.379899 6.931948 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8.083166 7.261499 7.940313 7.867002 6.730084 7.477645 6.043782 5.070926 3.760198 2.510646 1.377036 0.000000 1.265429 9.181506 8.199956 9.115350 8.682043 7.994914 8.059217 7.266666 6.372287 4.961284 3.846877 2.477972 1.466044 0.000000 10.110449 1.110157 2.180643 2.186862 2.805769 2.782215 4.246372 4.046920 5.123021 5.826630 6.277118 7.294998 8.068151 9.233156 0.000000 11.158606 1.109161 2.179107 2.181270 2.807766 3.496262 4.246020 4.591650 5.961074 6.636223 7.309393 8.236519 9.144619 10.201743 1.775948 0.000000 9.372590 2.178983 1.110605 2.824474 2.180262 3.530622 2.803608 3.990295 5.241081 5.363253 5.992180 6.584450 7.528705 8.367124 3.095637 2.530405 0.000000 8.087201 2.181379 1.108754 2.825615 2.181272 2.818838 2.803514 3.338304 4.253180 4.308326 4.666113 5.347989 6.166446 7.143770 2.541166 3.095215 1.774554 0.000000 11.118186 2.176477 3.528238 1.110379 4.749411 2.150567 6.073193 3.229548 4.560571 5.673786 6.582528 7.782596 8.839698 10.070775 2.531335 2.435532 3.791470 3.853401 0.000000 10.364283 2.191666 2.823179 1.108056 4.266714 2.158303 5.289589 2.679338 4.202891 4.975527 6.004696 7.004820 8.164227 9.245568 3.102850 2.547305 2.598247 3.138665 1.780517 0.000000 10.560563 2.803983 2.180135 4.258770 1.109562 5.157411 2.182175 6.031725 7.199427 7.387685 7.732857 8.287657 8.955429 9.756687 3.124509 2.576602 2.535332 3.095574 4.871920 4.461235 0.000000 9.438620 2.804774 2.178236 4.258873 1.109461 4.698372 2.181416 5.621431 6.515375 6.661438 6.757477 7.343918 7.845103 8.730511 2.574898 3.132011 3.094153 2.535777 4.919564 4.795664 1.774612 0.000000 8.936569 2.867860 3.556871 2.227429 4.750332 1.102955 5.798171 2.121652 2.768508 3.831714 4.414352 5.721143 6.626787 7.970893 2.639046 3.844815 4.188197 3.115254 2.596528 3.123386 5.394433 4.610649 0.000000 9.281281 4.776331 3.539021 6.109612 2.204512 6.554589 1.105581 7.141241 7.975940 7.698694 7.675855 7.814596 8.177667 8.675003 4.933064 4.934727 3.820240 3.820178 6.939948 6.280018 2.529889 2.529172 6.694135 0.000000 7.688649 4.280646 2.841205 5.330184 2.198027 5.421516 1.106404 5.791633 6.442937 6.012070 5.926474 6.029118 6.437353 6.993909 4.471315 4.810982 3.165341 2.616892 6.305715 5.506342 3.108443 2.547384 5.575624 1.787196 0.000000 9.037605 4.280886 2.843064 5.330816 2.198349 5.826809 1.106508 6.193408 7.138255 6.812537 7.024382 7.154540 7.758934 8.245680 4.811696 4.467995 2.618186 3.165616 6.269239 5.216425 2.548731 3.108130 6.243864 1.787159 1.785657 0.000000 8.736283 3.969859 4.045049 2.789018 5.570671 2.125308 6.183572 1.101289 2.240237 2.874319 4.140720 5.151977 6.449580 7.539053 4.588506 4.738173 3.835229 3.636242 3.501639 2.449422 6.144166 6.021788 3.099007 7.276260 5.968981 6.093442 0.000000 7.501880 5.042949 5.253122 4.193461 6.489884 2.679421 7.134584 2.169947 1.105585 2.161816 2.686780 4.137792 5.092658 6.499401 4.959459 6.077796 5.665332 4.436548 4.657776 4.676963 7.322424 6.418843 2.432096 8.090929 6.594314 7.482201 3.133279 0.000000 8.065372 5.775347 5.972414 4.592327 7.389367 3.266818 7.970010 2.157777 1.112221 2.146149 3.241491 4.496278 5.684545 6.938266 5.984363 6.699775 6.073204 5.263208 5.016635 4.698216 8.133254 7.547541 3.548144 9.014899 7.494802 8.088129 2.568066 1.782852 0.000000 6.283988 5.891716 5.406019 5.135611 6.658148 4.036311 6.741587 2.828166 2.231145 1.102031 2.131019 2.707777 4.083088 5.044177 6.297022 6.846073 5.287964 4.540060 5.984183 4.987008 7.518598 7.012826 4.528945 7.783353 6.108279 6.686080 2.752207 3.127938 2.593081 0.000000 5.106588 6.276616 5.925098 5.890403 6.824215 4.487890 6.993664 3.932420 2.794341 2.136274 1.099481 2.188273 2.752654 4.211731 6.132845 7.383559 6.370101 4.856506 6.609620 6.315742 7.854212 6.685429 4.195263 7.834448 6.143562 7.405526 4.666364 2.459660 3.514828 3.106462 0.000000 3.937892 7.396445 6.536618 7.040798 7.397127 5.950495 7.025213 4.993037 4.220136 2.706965 2.184345 1.102622 2.132231 2.673352 7.663518 8.392437 6.511863 5.527120 7.994323 6.995798 8.395948 7.657654 6.195552 7.896343 6.124299 7.030264 5.067062 4.702326 4.709924 2.460806 3.142180 0.000000 2.688910 8.181906 7.468996 8.095646 8.002902 6.833006 7.715591 6.294874 5.259135 4.160070 2.796474 2.163883 1.097687 2.196776 8.017313 9.264136 7.884298 6.364619 8.928206 8.459626 9.106735 7.828157 6.551454 8.355168 6.667623 8.138641 6.861890 5.045109 5.908917 4.717020 2.585722 3.122355 0.000000 2.075338 9.267167 8.214247 9.148976 8.751689 8.107347 8.050533 7.274981 6.479477 4.988212 4.106685 2.653755 2.186821 1.122055 9.450797 10.245957 8.231427 7.205758 10.142525 9.144047 9.785140 8.939842 8.234223 8.709317 7.032596 8.085167 7.382495 6.789700 6.985322 4.822621 4.717711 2.363784 3.149550 0.000000 0.6658328 0.2201663 0.1705191 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= 172 172 172 172 172 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= 6726 LenP2D= 21463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.50D-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= 170 170 170 170 170 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -581.382903436928 -581.442663240169 -0.059759803241 -581.620109418702 -0.177446178533 -578.982284103908 2.637825314794 -581.497244373629 -2.514960269722 -581.726139800067 -0.228895426438 -581.732722062919 -0.006582262851 -581.733402146352 -0.000680083434 -581.733944144274 -0.000541997922 -581.733949412895 -0.000005268621 -581.734012111425 -0.000062698530 -581.734012152685 -0.000000041260 -581.734012266438 -0.000000113753 -581.734012311004 -0.000000044565 -581.734012325002 -0.000000013998 -581.734012327127 -0.000000002125 -581.734012327202 -0.000000000076 -581.734012327210 -0.000000000008 -581.734012327220 -0.000000000010 -581.734012327 19 5.794485349738e+02 -2.929393167146e+03 9.794350508516e+02 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. -1.74438191e+00 1.08323076e+00 4.91022947e-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 0.042815759 -0.032207160 -0.024321711 -0.003249290 -0.009437379 -0.000039921 0.003720648 -0.000556718 0.001693818 0.006282250 0.002894450 0.000310171 -0.006842873 0.003909676 -0.003234111 -0.001688912 0.003180705 -0.009147824 0.001914221 -0.001292211 0.000572794 -0.003143036 0.002081136 0.014775733 -0.000135720 -0.000318406 -0.004427659 -0.013932302 0.014084170 0.005310051 0.012651785 -0.009626893 -0.004362218 -0.024627573 0.017445915 0.004521139 0.026415037 -0.018845127 0.004190742 -0.034279114 0.024999629 0.001082441 0.000188430 0.000363769 -0.007875648 -0.007717850 -0.003233075 0.000495211 0.000245243 0.001189279 0.008682707 0.006992735 0.004297761 -0.000468490 -0.007048322 0.004015289 -0.003149432 -0.000078165 0.000727655 0.007314700 -0.008591182 -0.002427919 -0.000018701 -0.000594403 -0.000712394 -0.008497404 0.000729416 -0.001226021 -0.010287388 0.000633120 -0.007410522 -0.000796026 0.007549544 0.001107609 -0.000376369 0.000218245 -0.000159325 0.007666725 -0.000323107 -0.000368060 0.009353646 0.001326556 -0.000908795 -0.005948597 0.000432259 0.009206045 0.003487350 0.000124638 -0.001092669 0.008453354 -0.000291104 -0.000031873 -0.008013721 0.001642625 -0.000846272 0.009021675 0.000495365 -0.000692928 -0.008089799 -0.001834925 0.001890661 0.012122761 0.042815759 0.009928330 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -581.744790885084 -581.744808641298 -0.000017756214 -581.744808630047 0.000000011251 -581.744808694276 -0.000000064229 -581.744808714969 -0.000000020693 -581.744808719699 -0.000000004730 -581.744808720253 -0.000000000553 -581.744808720268 -0.000000000015 -581.744808720274 -0.000000000006 -581.744808720 9 5.785642284358e+02 -2.895791920004e+03 9.631376663463e+02 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 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-0.23376 -0.11765 0.05034 0.59411 0.03986 0.09564 0.05582 0.07551 0.23158 0.23947 -0.09865 -0.63235 0.73460 -1.37866 -0.16480 0.52577 0.64612 0.20982 0.01831 -0.12414 -0.37980 0.12930 0.01239 -0.34457 -0.36913 1.04465 -0.74638 -0.55011 -0.37908 -1.38713 -0.46333 0.87019 -0.21898 1.29575 0.66405 -0.06999 0.39163 -0.30920 -0.01932 -0.23002 0.09998 0.04002 -0.11578 -0.08935 -0.16521 0.13398 -0.13620 -0.34631 -0.07172 -1.43893 0.35268 -0.58075 -1.33608 0.75673 -0.25756 -0.34076 -0.09704 -0.30554 0.01955 0.02209 0.22598 0.02032 -0.13570 -0.09333 0.07042 0.05556 -0.02482 0.08432 0.08629 -2.29230 0.58290 1.44340 -0.17856 -1.03424 1.04423 0.07495 0.30651 -0.23083 0.27270 -1.02935 -0.15671 -0.01898 0.00740 -1.65063 -0.09451 0.01585 -0.00341 0.00801 -0.01943 0.01183 0.02652 0.01173 0.00144 0.00283 0.04333 -0.04133 0.01384 -0.12744 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 1.13257 0.85913 0.98058 0.86178 1.06288 0.99911 1.28977 0.29439 0.33260 0.40350 1.17433 0.81424 0.72497 0.62434 0.89706 0.84821 0.90046 0.16834 0.05109 0.17533 1.17431 0.81426 0.72553 0.60777 0.89767 0.85980 0.89515 0.15900 0.04159 0.16597 1.17429 0.81421 0.72472 0.66078 0.88006 0.87210 0.91346 0.13271 0.11371 0.18766 1.17431 0.81429 0.72473 0.60635 0.89270 0.85648 0.90004 0.14617 0.06074 0.16771 1.17449 0.81409 0.75896 0.47316 0.87904 0.77373 0.91586 0.05112 0.20064 0.11586 1.17426 0.81437 0.72486 0.68514 0.89631 0.89726 0.90562 0.19291 0.19124 0.21165 1.17447 0.81414 0.75507 0.47834 0.86228 0.79499 0.91824 0.06326 0.20063 0.12308 1.17425 0.81419 0.72526 0.69651 0.86432 0.90278 0.92097 0.08923 0.17928 0.17495 1.17453 0.81406 0.76559 0.49217 0.84715 0.77105 0.92891 0.07219 0.15434 0.09950 1.17442 0.81409 0.76074 0.48351 0.86794 0.81109 0.92979 0.09512 0.17515 0.10803 1.17451 0.81403 0.77075 0.48918 0.86146 0.77395 0.93812 0.09151 0.17245 0.07278 1.17443 0.81409 0.76146 0.49887 0.86397 0.80510 0.93504 0.08418 0.17407 0.13482 1.17464 0.81405 0.79721 0.45150 0.81132 0.73480 0.94096 0.10574 0.15012 0.13874 0.51354 0.29544 0.51398 0.28540 0.51309 0.30569 0.51287 0.27827 0.51048 0.28093 0.51286 0.28487 0.51392 0.29523 0.51390 0.29342 0.51519 0.26372 0.51135 0.27285 0.51063 0.27754 0.51090 0.28086 0.51532 0.25711 0.51209 0.27437 0.50554 0.27275 0.51468 0.26146 0.51361 0.24733 0.51252 0.26577 0.51024 0.23205 0.51189 0.33332 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 -0.216311 -0.378360 -0.341060 -0.473700 -0.343525 -0.156962 -0.693632 -0.184504 -0.541733 -0.119495 -0.219895 -0.158733 -0.246029 -0.119082 0.191019 0.200618 0.181223 0.208867 0.208584 0.202262 0.190851 0.192684 0.221086 0.215798 0.211834 0.208246 0.227572 0.213544 0.221707 0.223863 0.239060 0.221705 0.257709 0.154790 0.00000 -2.06753590e+00 1.11952815e+00 4.23040011e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2552 2.8456 1.0753 6.0721 -121.8347 -90.1048 -80.5271 12.6053 5.8669 -0.7205 -24.3458 7.3841 16.9618 12.6053 5.8669 -0.7205 -259.7512 16.8450 -2.9140 -12.3959 76.9639 33.9577 17.8539 10.2749 1.4443 -7.8326 -7746.2183 -2129.8085 -222.9613 350.9568 185.8300 -113.0144 33.2614 -7.6566 18.1129 -1524.4333 -988.3710 -386.7215 -46.4708 6.0177 -54.2566 0 -581.7448087 3.766E-9 1.02E-5 -18.1005388,5.4898909,12.6106479,9.3717201,4.3618727,-0.5356459 C01 [X(C13H20O1)] -2.0675359 1.1195281 0.42304 @ 0.000017295 -0.000013236 -0.000017115 -0.000011392 0.000017443 0.000000940 0.000000019 0.000006194 0.000002691 -0.000009721 -0.000013000 -0.000008143 0.000009506 -0.000013527 0.000006001 -0.000014176 0.000005342 0.000011588 0.000000433 0.000008673 0.000003949 -0.000012798 0.000002425 -0.000015744 0.000046089 -0.000005805 0.000008128 -0.000022385 0.000020789 -0.000008063 0.000008722 0.000002296 -0.000005334 -0.000004023 -0.000012171 0.000012467 0.000001738 -0.000004057 -0.000020554 -0.000015642 0.000021142 0.000034710 0.000000716 -0.000006480 0.000007412 0.000005310 -0.000006815 -0.000000851 -0.000004446 -0.000001798 -0.000000811 -0.000003361 -0.000002809 0.000000019 0.000009673 0.000002130 0.000010065 0.000003440 -0.000000518 -0.000000920 0.000003311 0.000000640 0.000004456 -0.000000132 -0.000000775 0.000006970 0.000002816 -0.000003573 0.000001098 -0.000000558 0.000002052 0.000005166 -0.000002410 -0.000003071 0.000004319 0.000004177 -0.000001668 0.000000473 0.000004629 -0.000002865 0.000000318 -0.000005739 -0.000000881 -0.000000986 -0.000012875 -0.000006275 -0.000006756 0.000002037 0.000002918 -0.000006080 -0.000003802 0.000000696 0.000000728 -0.000002977 0.000007943 -0.000010791 0.000000004 0.000000970 0.000005107 0.000006524 -0.000002328 -0.000024457 172.13849999999996 AuxInfo=1/0/N:7,5,3,2,4,6,8,9,10,11,12,13,14,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:34O1CCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s1s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000061647 EM64L-G09RevD.01 3-Jun-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:7,5,3,2,4,6,8,9,10,11,12,13,14,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:34O1CCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s1s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25014.inp" -scrdir="/scratch/" chk=000061647-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 000061647 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| 0.000183 0.000040 0.082017 0.029317 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.128495e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 772.3452077029 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:7,5,3,2,4,6,8,9,10,11,12,13,14,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:34O1CCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s1s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.140587 0.000000 9.138080 1.544680 0.000000 10.172935 1.555004 2.595471 0.000000 9.476722 2.577925 1.545578 3.975245 0.000000 9.052007 2.561625 3.164948 1.514878 4.576431 0.000000 8.782016 3.957238 2.575374 5.170839 1.544109 5.569265 0.000000 8.404155 3.676982 3.890554 2.555080 5.367288 1.357798 6.085550 0.000000 7.484405 4.963193 5.041416 3.977258 6.396999 2.552644 6.950954 1.524349 0.000000 6.127551 5.604965 5.255579 4.884291 6.475365 3.580715 6.689453 2.514412 1.513606 0.000000 4.927160 6.227379 5.730674 5.767872 6.718197 4.434826 6.768857 3.632933 2.560524 1.370368 0.000000 3.651322 7.184098 6.423529 6.876451 7.240556 5.668109 6.978538 4.839642 3.904962 2.484849 1.452948 0.000000 2.421212 8.083166 7.261499 7.940314 7.867002 6.730084 7.477645 6.043782 5.070925 3.760198 2.510646 1.377037 0.000000 1.265429 9.181506 8.199956 9.115350 8.682043 7.994915 8.059216 7.266666 6.372286 4.961284 3.846876 2.477973 1.466045 0.000000 10.110449 1.110156 2.180643 2.186862 2.805769 2.782215 4.246372 4.046920 5.123021 5.826630 6.277119 7.294997 8.068151 9.233156 0.000000 11.158605 1.109160 2.179107 2.181269 2.807766 3.496262 4.246020 4.591650 5.961074 6.636223 7.309393 8.236518 9.144619 10.201743 1.775947 0.000000 9.372589 2.178983 1.110605 2.824475 2.180262 3.530622 2.803608 3.990295 5.241081 5.363252 5.992180 6.584449 7.528705 8.367124 3.095637 2.530405 0.000000 8.087201 2.181379 1.108754 2.825615 2.181271 2.818839 2.803514 3.338304 4.253180 4.308326 4.666113 5.347988 6.166446 7.143770 2.541166 3.095215 1.774554 0.000000 11.118185 2.176477 3.528238 1.110379 4.749411 2.150566 6.073193 3.229548 4.560571 5.673786 6.582528 7.782595 8.839697 10.070775 2.531334 2.435532 3.791471 3.853401 0.000000 10.364283 2.191666 2.823179 1.108056 4.266715 2.158303 5.289590 2.679339 4.202891 4.975527 6.004697 7.004820 8.164227 9.245568 3.102850 2.547305 2.598248 3.138665 1.780517 0.000000 10.560563 2.803983 2.180135 4.258770 1.109563 5.157412 2.182176 6.031726 7.199427 7.387686 7.732858 8.287657 8.955429 9.756688 3.124509 2.576602 2.535333 3.095575 4.871920 4.461236 0.000000 9.438619 2.804774 2.178235 4.258872 1.109460 4.698372 2.181417 5.621431 6.515375 6.661437 6.757477 7.343918 7.845103 8.730512 2.574898 3.132010 3.094153 2.535777 4.919563 4.795664 1.774611 0.000000 8.936569 2.867860 3.556871 2.227429 4.750331 1.102955 5.798171 2.121653 2.768509 3.831714 4.414352 5.721143 6.626787 7.970893 2.639046 3.844814 4.188197 3.115254 2.596527 3.123386 5.394433 4.610648 0.000000 9.281281 4.776331 3.539021 6.109613 2.204513 6.554590 1.105582 7.141241 7.975940 7.698694 7.675855 7.814596 8.177667 8.675003 4.933065 4.934728 3.820240 3.820178 6.939948 6.280019 2.529889 2.529172 6.694135 0.000000 7.688649 4.280646 2.841205 5.330184 2.198027 5.421517 1.106404 5.791633 6.442936 6.012069 5.926473 6.029118 6.437353 6.993910 4.471315 4.810981 3.165341 2.616892 6.305715 5.506342 3.108443 2.547384 5.575624 1.787196 0.000000 9.037604 4.280886 2.843064 5.330817 2.198349 5.826809 1.106508 6.193409 7.138255 6.812536 7.024382 7.154540 7.758934 8.245680 4.811696 4.467995 2.618186 3.165616 6.269239 5.216426 2.548732 3.108130 6.243864 1.787160 1.785657 0.000000 8.736283 3.969859 4.045049 2.789018 5.570671 2.125308 6.183572 1.101288 2.240237 2.874319 4.140719 5.151976 6.449580 7.539053 4.588505 4.738172 3.835229 3.636242 3.501639 2.449422 6.144167 6.021787 3.099007 7.276260 5.968981 6.093442 0.000000 7.501879 5.042950 5.253123 4.193461 6.489884 2.679421 7.134584 2.169947 1.105584 2.161816 2.686781 4.137792 5.092658 6.499401 4.959459 6.077796 5.665332 4.436548 4.657776 4.676963 7.322424 6.418843 2.432097 8.090930 6.594314 7.482201 3.133278 0.000000 8.065372 5.775348 5.972415 4.592327 7.389367 3.266818 7.970010 2.157777 1.112221 2.146150 3.241491 4.496277 5.684545 6.938266 5.984363 6.699775 6.073204 5.263209 5.016635 4.698217 8.133255 7.547542 3.548145 9.014899 7.494802 8.088130 2.568066 1.782852 0.000000 6.283987 5.891717 5.406019 5.135611 6.658148 4.036311 6.741587 2.828166 2.231145 1.102031 2.131018 2.707776 4.083088 5.044177 6.297022 6.846072 5.287964 4.540060 5.984183 4.987008 7.518599 7.012826 4.528945 7.783353 6.108279 6.686080 2.752207 3.127938 2.593081 0.000000 5.106588 6.276617 5.925099 5.890404 6.824216 4.487891 6.993665 3.932420 2.794341 2.136274 1.099482 2.188273 2.752654 4.211731 6.132846 7.383559 6.370101 4.856506 6.609621 6.315742 7.854213 6.685430 4.195263 7.834448 6.143563 7.405527 4.666364 2.459660 3.514828 3.106461 0.000000 3.937892 7.396445 6.536618 7.040798 7.397126 5.950495 7.025213 4.993036 4.220135 2.706964 2.184344 1.102622 2.132232 2.673353 7.663518 8.392436 6.511862 5.527120 7.994323 6.995798 8.395948 7.657654 6.195552 7.896343 6.124299 7.030264 5.067061 4.702326 4.709923 2.460805 3.142179 0.000000 2.688909 8.181907 7.468997 8.095647 8.002902 6.833007 7.715592 6.294874 5.259135 4.160070 2.796474 2.163884 1.097687 2.196777 8.017314 9.264136 7.884298 6.364619 8.928207 8.459627 9.106736 7.828158 6.551454 8.355168 6.667624 8.138642 6.861890 5.045109 5.908918 4.717020 2.585723 3.122356 0.000000 2.075338 9.267168 8.214247 9.148976 8.751689 8.107347 8.050533 7.274981 6.479476 4.988212 4.106684 2.653755 2.186821 1.122054 9.450797 10.245956 8.231427 7.205758 10.142525 9.144047 9.785141 8.939842 8.234223 8.709317 7.032596 8.085167 7.382495 6.789700 6.985322 4.822620 4.717710 2.363784 3.149550 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:7,5,3,2,4,6,8,9,10,11,12,13,14,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:34O1CCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s1s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6658328 0.2201663 0.1705191 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= 6726 LenP2D= 21463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.50D-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= 170 170 170 171 171 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -581.416497112672 -581.527878408684 -0.111381296011 -581.584428879429 -0.056550470746 -579.221630291639 2.362798587791 -581.535864044737 -2.314233753099 -581.735912640333 -0.200048595596 -581.743801624478 -0.007888984145 -581.744418476978 -0.000616852500 -581.744738115897 -0.000319638919 -581.744740318553 -0.000002202657 -581.744743377986 -0.000003059432 -581.744805085507 -0.000061707522 -581.744805155667 -0.000000070160 -581.744805163115 -0.000000007447 -581.744805219397 -0.000000056282 -581.744805224658 -0.000000005261 -581.744805225826 -0.000000001168 -581.744805225934 -0.000000000108 -581.744805225936 -0.000000000001 -581.744805226 19 5.785641889987e+02 -2.895791888828e+03 9.631376869007e+02 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=135664909. 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= 6.32D+02 2.06D+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= 2.18D+02 2.22D+00. 102 vectors produced by pass 2 Test12= 6.73D-15 1.00D-09 XBig12= 6.93D-01 6.03D-02. 102 vectors produced by pass 3 Test12= 6.73D-15 1.00D-09 XBig12= 1.72D-04 1.37D-03. 46 vectors produced by pass 4 Test12= 6.73D-15 1.00D-09 XBig12= 1.31D-08 8.05D-06. 4 vectors produced by pass 5 Test12= 6.73D-15 1.00D-09 XBig12= 3.59D-13 5.97D-08. 1 vectors produced by pass 6 Test12= 6.73D-15 1.00D-09 XBig12= 1.50D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 459 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.490 -52.252 153.604 5.173 -8.338 118.788 416.050 -151.924 280.596 42.879 -51.952 227.744 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1516.400S Sat Jun 3 08:53:30 2017 -18.75059 -9.97562 -9.93809 -9.93397 -9.92541 -9.92041 -9.91658 -9.91076 -9.90805 -9.90167 -9.89463 -9.88864 -9.88606 -9.87904 -0.93757 -0.76520 -0.74255 -0.72479 -0.70151 -0.67495 -0.64005 -0.60247 -0.57007 -0.53556 -0.52195 -0.51284 -0.50647 -0.49981 -0.43677 -0.43460 -0.41854 -0.40659 -0.39823 -0.38856 -0.37533 -0.37156 -0.35753 -0.35502 -0.34703 -0.34413 -0.34172 -0.33569 -0.32534 -0.31252 -0.30722 -0.29654 -0.29004 -0.28163 -0.27894 -0.27462 -0.22298 -0.21740 -0.19572 -0.11016 -0.03145 -0.01519 0.02156 0.07951 0.08595 0.08753 0.09669 0.09999 0.10599 0.11066 0.11679 0.12658 0.13358 0.13408 0.14001 0.14318 0.15325 0.15770 0.15832 0.16437 0.16837 0.17899 0.18504 0.19124 0.19338 0.20439 0.21102 0.21441 0.23030 0.23830 0.24957 0.25132 0.25534 0.26645 0.26876 0.27847 0.28650 0.28702 0.29275 0.29620 0.29877 0.31247 0.31609 0.32058 0.32859 0.34227 0.34550 0.34700 0.35379 0.36138 0.37044 0.38027 0.38637 0.38960 0.41193 0.41841 0.42887 0.43524 0.44200 0.44871 0.46121 0.46588 0.47053 0.48659 0.49631 0.50614 0.50857 0.51970 0.55300 0.57137 0.60162 0.61340 0.62461 0.65421 0.66397 0.68632 0.72383 0.75549 0.80373 0.81404 0.83370 0.83545 0.85719 0.86285 0.87771 0.90778 0.91952 0.96137 0.96350 0.98860 1.00117 1.02227 1.03124 1.06186 1.08544 1.10259 1.11326 1.12013 1.14287 1.14670 1.18886 1.19979 1.22690 1.26120 1.27690 1.30805 1.32537 1.32921 1.36294 1.37803 1.43107 1.66846 22.30709 22.41268 22.44663 22.50297 22.51554 22.58625 22.61600 22.64007 22.66675 22.67497 22.67823 22.70850 22.73998 41.53469 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 -0.216306 -0.378671 -0.340904 -0.473652 -0.343442 -0.157019 -0.693682 -0.184369 -0.541741 -0.119621 -0.219878 -0.158767 -0.246030 -0.119087 0.191107 0.200659 0.181199 0.208851 0.208607 0.202265 0.190818 0.192660 0.221134 0.215804 0.211839 0.208252 0.227494 0.213561 0.221704 0.223903 0.239068 0.221731 0.257712 0.154801 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 -0.216306 0.013095 0.049146 -0.062781 0.040037 0.064115 -0.057787 0.043125 -0.106476 0.104281 0.019190 0.062964 0.011682 0.035714 0.00000 1.98358017e+00 -1.25320333e+00 4.49396965e-01 2.27489662e+02 -5.22524687e+01 1.53604064e+02 5.17262243e+00 -8.33824529e+00 1.18787616e+02 -8.8845 -6.5717 -0.0007 -0.0006 -0.0005 2.0999 10.6584 16.8769 38.4377 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 9.1239 16.2357 38.4256 58.0179 74.2890 82.8132 94.5504 112.9362 145.2895 163.9619 180.9339 220.3750 236.5240 240.8643 274.0730 278.2316 334.4848 356.0318 383.7963 443.6737 458.1365 479.9007 518.0101 598.4289 724.8500 762.6381 789.4466 800.8110 843.7590 876.2545 891.0111 914.8431 931.8590 944.8714 967.2465 972.5999 977.4375 996.8643 1014.2895 1040.0563 1055.6333 1068.8132 1089.6538 1104.8155 1124.2183 1141.7626 1168.1300 1184.4864 1197.3659 1212.1675 1220.8260 1251.4050 1267.9862 1274.4909 1276.3837 1285.2382 1287.8636 1291.6126 1301.9920 1321.8111 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