Gaussian 09 GINC-KIMIK2019 CBGUSER 000191752 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 278.1974999999998 0 1 AuxInfo=1/0/N:22,17,21,10,11,7,15,18,20,12,9,19,13,5,16,6,8,14,4,3,2,1/CRV:2.3,3.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:39OOONCC3CC3C3CCC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s6;s9;s4s10;s7;s8s12;s1s8;s9;s2s14s15;s12;s13;s3s18;s1s2;s17s19;s3;s5;s7;s7;s10;s10;s4;s11;s11;s15;s17;s18;s20;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3874.inp" -scrdir="/scratch/" chk=000191752.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 000191752 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 15 15 17 17 18 18 19 20 20 21 22 22 22 14 20 16 20 19 22 5 11 28 6 7 23 8 9 12 24 25 13 14 10 15 11 26 27 29 30 13 17 18 16 16 31 21 32 19 33 21 34 35 36 37 38 39 1.3915 1.4641 1.3887 1.4652 1.3799 1.4471 1.4929 1.4875 1.0273 1.5228 1.543 1.1273 1.4311 1.3959 1.5008 1.1095 1.1108 1.4723 1.3827 1.5046 1.4233 1.5395 1.1109 1.1095 1.111 1.113 1.4201 1.395 1.3937 1.427 1.3719 1.0855 1.401 1.0901 1.4102 1.0927 1.3971 1.0979 1.0979 1.0838 1.0936 1.0979 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 A71 A72 A73 A74 A75 A76 A77 A78 14 16 19 5 5 11 4 4 4 6 6 7 5 5 8 5 5 5 12 12 24 6 6 13 6 6 10 9 9 9 11 11 26 4 4 4 10 10 29 7 7 13 8 8 12 1 1 8 9 9 16 2 2 14 12 12 21 13 13 19 3 3 18 1 1 1 2 2 34 17 17 19 3 3 3 37 37 38 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 20 20 22 11 28 28 6 7 23 7 23 23 8 9 9 12 24 25 24 25 25 13 14 14 10 15 15 11 26 27 26 27 27 10 29 30 29 30 30 13 17 17 12 18 18 8 16 16 16 31 31 14 15 15 21 32 32 19 33 33 18 21 21 2 34 35 34 35 35 19 36 36 37 38 39 38 39 39 106.2258 106.0762 117.7169 110.6087 110.1703 109.5378 113.8409 108.9117 106.9393 110.8878 107.3012 108.7698 116.9822 120.8178 122.1637 110.6876 109.0812 110.6834 111.5075 109.0151 105.7643 120.6323 115.5702 123.7952 121.7834 121.3408 116.8623 113.0143 108.6244 110.1169 110.033 109.3421 105.4322 112.9744 108.233 108.4318 110.4849 110.1069 106.3646 119.3285 120.8152 119.8467 118.9658 121.2235 119.8105 128.3236 109.628 122.0481 116.3657 121.6079 122.0264 110.0383 127.4521 122.5096 121.0948 119.9593 118.9458 119.0243 121.7387 119.2366 112.3974 125.6733 121.9292 108.0296 107.8801 107.9557 107.8903 107.8835 116.9111 118.2941 119.8527 121.8532 110.3728 101.7624 110.3771 110.9666 111.9567 110.9653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 20 20 14 14 14 20 20 16 16 16 22 22 19 19 19 11 11 11 28 28 28 5 5 5 28 28 28 4 4 7 7 23 23 4 4 4 6 6 6 23 23 23 5 5 9 9 5 5 8 8 5 5 24 24 25 25 6 6 14 14 6 6 13 13 6 6 6 15 15 15 6 6 10 10 9 9 9 26 26 26 27 27 27 7 7 17 17 7 7 13 13 8 8 12 12 1 1 8 8 9 9 31 31 12 12 32 32 13 13 33 33 3 3 18 18 1 1 1 1 1 2 2 2 2 2 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 14 14 20 20 20 16 16 20 20 20 19 19 22 22 22 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 10 10 15 15 15 15 11 11 11 11 11 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 21 21 21 21 19 19 19 19 21 21 21 21 8 16 2 34 35 14 15 1 34 35 18 21 37 38 39 6 7 23 6 7 23 10 29 30 10 29 30 8 9 8 9 8 9 12 24 25 12 24 25 12 24 25 13 14 13 14 10 15 10 15 13 17 13 17 13 17 12 18 12 18 1 16 1 16 11 26 27 11 26 27 16 31 16 31 4 29 30 4 29 30 4 29 30 8 18 8 18 21 32 21 32 19 33 19 33 2 15 2 15 2 14 2 14 19 36 19 36 3 21 3 21 17 36 17 36 -179.4088 0.4038 -0.4804 -116.8692 115.94 -0.13 179.8117 0.3752 116.7573 -116.0922 -179.9311 0.0396 -62.1914 179.9551 62.1012 48.2446 172.5387 -70.0806 -73.0055 51.2885 168.6692 -60.0921 177.2337 62.2431 61.5317 -61.1426 -176.1332 161.4764 -20.6678 38.2526 -143.8916 -80.4061 97.4497 -179.9773 56.9775 -58.9909 -53.9578 -177.003 67.0285 63.8095 -59.2357 -175.2041 -2.7455 177.7846 179.4298 -0.0401 3.2888 -178.0883 -178.9685 -0.3456 36.5782 -144.5466 158.2059 -22.9188 -85.3919 93.4834 -17.4479 162.3904 161.9768 -18.1849 -179.8566 0.3517 0.6922 -179.0996 -13.6093 108.7959 -136.2123 167.709 -69.8858 45.106 0.4018 -179.6673 179.0897 -0.9794 42.0539 163.4639 -79.3391 -79.5609 41.8491 159.0461 165.0878 -73.5022 43.6948 -1.0598 179.0995 -179.9461 0.2131 -179.0427 1.0205 -0.1732 179.8899 -179.9357 0.3116 -0.0986 -179.8513 -0.1773 179.8775 179.6492 -0.2959 179.9718 -0.0931 0.0412 179.9763 0.0185 -179.9183 179.956 0.0192 179.9138 -0.0582 -0.3273 179.7007 -179.8691 0.0664 0.0991 -179.9655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 13861 NPrTT= 71389 LenC2= 12212 LenP2D= 39356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.05D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00322 0.00666 0.00721 0.01065 0.01155 0.01259 0.01437 0.01502 0.01696 0.01745 0.01831 0.01894 0.01949 0.02023 0.02042 0.02049 0.02073 0.02093 0.02100 0.02120 0.02121 0.02148 0.02586 0.03079 0.03680 0.04086 0.04248 0.05150 0.05419 0.05659 0.05860 0.06353 0.07442 0.07955 0.08971 0.09138 0.09342 0.09541 0.09633 0.09863 0.09961 0.10591 0.11550 0.11757 0.12215 0.15522 0.15858 0.15983 0.15999 0.16017 0.16049 0.16514 0.17153 0.17280 0.19542 0.20911 0.21788 0.22838 0.23438 0.23671 0.23935 0.24696 0.24912 0.24966 0.25137 0.25784 0.26607 0.27123 0.28306 0.29105 0.30066 0.30814 0.31713 0.32118 0.32231 0.32384 0.32504 0.32551 0.32634 0.32649 0.32722 0.33251 0.33759 0.33920 0.34063 0.34397 0.34483 0.34685 0.34930 0.35233 0.35449 0.35566 0.36734 0.36915 0.37002 0.38836 0.39441 0.40296 0.41473 0.42063 0.43302 0.43647 0.44359 0.44895 0.45928 0.46819 0.48035 0.49665 0.50332 0.56320 RFO step: Lambda=-6.32883129D-08. 1 2 0.00067581 0.00000041 0.00000178 0.00000175 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.69578 2.80636 2.68660 2.80078 2.65917 2.76482 2.79974 2.80155 1.95146 2.91214 2.90886 2.10164 2.72596 2.68138 2.86899 2.08714 2.10347 2.80699 2.65704 2.88995 2.69643 2.92786 2.09862 2.09403 2.08851 2.09192 2.70855 2.65979 2.67480 2.66335 2.62934 2.06705 2.67345 2.07234 2.67225 2.06336 2.67462 2.07934 2.09262 2.06699 2.09378 2.07881 2.09375 1.83373 1.82746 2.04752 1.94691 1.92752 1.93848 1.99187 1.92657 1.86395 1.92214 1.87593 1.87842 2.05271 2.10084 2.12896 1.93379 1.90512 1.89397 1.93908 1.91980 1.87044 2.09728 2.01817 2.16772 2.11561 2.10078 2.06667 1.95890 1.90481 1.91556 1.90313 1.92521 1.85306 1.96320 1.90607 1.87305 1.93027 1.91625 1.87192 2.08326 2.12154 2.07826 2.07029 2.13058 2.08231 2.23618 1.91263 2.13419 2.04934 2.11695 2.11689 1.93153 2.21621 2.13490 2.12794 2.07693 2.07832 2.10495 2.11318 2.06506 2.00724 2.17323 2.10272 1.87233 1.90096 1.90167 1.90620 1.90619 1.97380 2.07019 2.09079 2.12219 1.94467 1.83566 1.94505 1.91379 1.91002 1.91330 -2.99167 0.17053 -0.27730 -2.33849 1.78425 -0.17789 2.99864 0.27876 2.33655 -1.77986 3.13522 -0.00778 -1.06484 -3.13712 1.07416 0.82794 3.00368 -1.24240 -1.33677 0.83897 2.87607 -1.08021 3.05295 1.02918 1.07830 -1.07172 -3.09549 2.85572 -0.32470 0.67762 -2.50280 -1.36394 1.73883 3.11407 0.97329 -1.05967 -0.95403 -3.09481 1.15541 1.08598 -1.05481 -3.08777 -0.04805 3.09855 3.13304 -0.00356 0.05607 -3.10259 -3.12608 -0.00155 0.65478 -2.50460 2.77571 -0.38367 -1.43930 1.68450 -0.30670 2.83934 2.82945 -0.30770 -3.10989 0.00874 0.03693 -3.12762 -0.27765 1.83410 -2.42505 2.88068 -1.29075 0.73328 0.00168 3.13911 3.12668 -0.01907 0.78197 2.91839 -1.30245 -1.33075 0.80567 2.86801 2.92393 -1.22283 0.83951 -0.01855 3.11872 3.14039 -0.00553 -3.11863 0.02296 0.00522 -3.13637 3.14037 0.00027 0.00326 -3.13685 0.00473 3.11330 -3.11769 -0.00912 3.10639 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0.00007 0.00006 0.00008 -0.00006 -0.00005 0.00048 0.00006 0.00046 0.00000 0.00005 -0.00014 -0.00014 -0.00004 0.00004 0.00013 0.00004 -0.00007 -0.00006 0.00015 -0.00002 -0.00002 0.00002 0.00005 0.00012 0.00005 -0.00014 0.00002 0.00001 -0.00003 -0.00005 -0.00004 0.00008 0.00002 0.00003 -0.00024 0.00008 0.00005 -0.00006 0.00005 -0.00011 0.00001 0.00010 -0.00006 0.00008 0.00005 0.00009 0.00001 0.00009 -0.00017 -0.00018 -0.00036 0.00018 0.00027 0.00018 0.00010 0.00016 0.00014 -0.00017 -0.00022 -0.00002 -0.00001 0.00003 -0.00003 -0.00015 0.00010 0.00001 -0.00017 0.00005 0.00018 -0.00010 0.00004 0.00005 -0.00011 -0.00009 0.00020 -0.00013 0.00003 -0.00001 -0.00024 0.00024 0.00012 -0.00012 0.00009 -0.00009 0.00002 -0.00002 0.00014 0.00001 -0.00004 0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00012 -0.00003 -0.00009 0.00004 -0.00002 -0.00003 -0.00004 0.00002 0.00002 -0.00001 -0.00003 0.00004 0.00002 -0.00006 0.00003 0.00011 -0.00021 0.00019 -0.00014 0.00026 -0.00019 0.00001 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0.00008 0.00006 0.00008 -0.00008 -0.00006 2.69626 2.80641 2.68705 2.80078 2.65922 2.76469 2.79959 2.80150 1.95150 2.91227 2.90890 2.10157 2.72590 2.68153 2.86897 2.08711 2.10349 2.80704 2.65716 2.89000 2.69629 2.92788 2.09862 2.09399 2.08846 2.09188 2.70864 2.65980 2.67483 2.66311 2.62942 2.06710 2.67339 2.07238 2.67214 2.06337 2.67471 2.07928 2.09271 2.06704 2.09387 2.07882 2.09384 1.83356 1.82728 2.04715 1.94710 1.92779 1.93866 1.99197 1.92674 1.86409 1.92197 1.87571 1.87840 2.05269 2.10087 2.12893 1.93364 1.90522 1.89398 1.93891 1.91984 1.87062 2.09718 2.01821 2.16778 2.11550 2.10069 2.06687 1.95877 1.90483 1.91555 1.90290 1.92545 1.85318 1.96308 1.90616 1.87296 1.93029 1.91623 1.87206 2.08327 2.12149 2.07829 2.07032 2.13057 2.08229 2.23618 1.91265 2.13417 2.04945 2.11692 2.11680 1.93157 2.21619 2.13488 2.12790 2.07695 2.07834 2.10494 2.11315 2.06510 2.00727 2.17317 2.10275 1.87244 1.90075 1.90186 1.90606 1.90644 1.97360 2.07020 2.09077 2.12220 1.94464 1.83554 1.94509 1.91387 1.90998 1.91336 -2.99168 0.17065 -0.27777 -2.33875 1.78425 -0.17841 2.99831 0.27937 2.33689 -1.77967 3.13531 -0.00782 -1.06461 -3.13691 1.07435 0.82725 3.00297 -1.24297 -1.33801 0.83771 2.87495 -1.08025 3.05291 1.02898 1.07887 -1.07115 -3.09508 2.85658 -0.32420 0.67833 -2.50245 -1.36299 1.73941 3.11353 0.97299 -1.06024 -0.95445 -3.09499 1.15497 1.08520 -1.05534 -3.08857 -0.04864 3.09804 3.13281 -0.00369 0.05658 -3.10200 -3.12594 -0.00134 0.65488 -2.50441 2.77572 -0.38358 -1.43915 1.68474 -0.30649 2.83964 2.82956 -0.30751 -3.10980 0.00868 0.03711 -3.12759 -0.27885 1.83254 -2.42647 2.87941 -1.29239 0.73179 0.00160 3.13889 3.12667 -0.01922 0.78289 2.91935 -1.30133 -1.32962 0.80684 2.86935 2.92492 -1.22180 0.84071 -0.01852 3.11868 3.14034 -0.00566 -3.11866 0.02294 0.00528 -3.13631 3.14040 0.00020 0.00336 -3.13683 0.00498 3.11337 -3.11731 -0.00893 3.10606 0.00336 -0.03124 -3.13394 -0.00244 -3.13781 3.13915 0.00377 3.13961 -0.00052 -0.00335 3.13971 -3.13999 -0.00473 -0.00001 3.13525 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000012 0.004164 0.000676 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.034309e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 15 15 17 17 18 18 19 20 20 21 22 22 22 14 20 16 20 19 22 5 11 28 6 7 23 8 9 12 24 25 13 14 10 15 11 26 27 29 30 13 17 18 16 16 31 21 32 19 33 21 34 35 36 37 38 39 1.4265 1.4851 1.4217 1.4821 1.4072 1.4631 1.4816 1.4825 1.0327 1.541 1.5393 1.1121 1.4425 1.4189 1.5182 1.1045 1.1131 1.4854 1.406 1.5293 1.4269 1.5494 1.1105 1.1081 1.1052 1.107 1.4333 1.4075 1.4154 1.4094 1.3914 1.0938 1.4147 1.0966 1.4141 1.0919 1.4153 1.1003 1.1074 1.0938 1.108 1.1001 1.108 -DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A70 A71 A72 A73 A74 A75 A76 A77 A78 14 16 19 5 5 11 4 4 4 6 6 7 5 5 8 5 5 5 12 12 24 6 6 13 6 6 10 9 9 9 11 11 26 4 4 4 10 10 29 7 7 13 8 8 12 1 1 8 9 9 16 2 2 14 12 12 21 13 13 19 3 3 18 1 1 1 2 2 34 17 17 19 3 3 3 37 37 38 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 20 20 22 11 28 28 6 7 23 7 23 23 8 9 9 12 24 25 24 25 25 13 14 14 10 15 15 11 26 27 26 27 27 10 29 30 29 30 30 13 17 17 12 18 18 8 16 16 16 31 31 14 15 15 21 32 32 19 33 33 18 21 21 2 34 35 34 35 35 19 36 36 37 38 39 38 39 39 105.0647 104.706 117.314 111.5498 110.4388 111.0668 114.1258 110.3846 106.7967 110.1306 107.4827 107.6256 117.6114 120.3693 121.9805 110.7981 109.1554 108.5166 111.1012 109.9962 107.1685 120.1652 115.6326 124.2015 121.2158 120.3659 118.4114 112.2366 109.1375 109.7535 109.0414 110.3066 106.1725 112.4832 109.2098 107.3181 110.5965 109.7931 107.2532 119.3617 121.5552 119.0753 118.6187 122.0733 119.3075 128.1237 109.5859 122.2798 117.4184 121.2923 121.2889 110.6685 126.9797 122.3209 121.9218 118.9994 119.0788 120.6046 121.0762 118.3192 115.0066 124.5167 120.4767 107.2769 108.917 108.9577 109.2171 109.2164 113.0901 118.6133 119.7933 121.5924 111.4213 105.1753 111.4433 109.6521 109.4361 109.6242 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 20 20 14 14 14 20 20 16 16 16 22 22 19 19 19 11 11 11 28 28 28 5 5 5 28 28 28 4 4 7 7 23 23 4 4 4 6 6 6 23 23 23 5 5 9 9 5 5 8 8 5 5 24 24 25 25 6 6 14 14 6 6 13 13 6 6 6 15 15 15 6 6 10 10 9 9 9 26 26 26 27 27 27 7 7 17 17 7 7 13 13 8 8 12 12 1 1 8 8 9 9 31 31 12 12 32 32 13 13 33 33 3 3 18 1 1 1 1 1 2 2 2 2 2 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 14 14 20 20 20 16 16 20 20 20 19 19 22 22 22 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 10 10 15 15 15 15 11 11 11 11 11 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 21 21 21 21 19 19 19 19 21 21 21 8 16 2 34 35 14 15 1 34 35 18 21 37 38 39 6 7 23 6 7 23 10 29 30 10 29 30 8 9 8 9 8 9 12 24 25 12 24 25 12 24 25 13 14 13 14 10 15 10 15 13 17 13 17 13 17 12 18 12 18 1 16 1 16 11 26 27 11 26 27 16 31 16 31 4 29 30 4 29 30 4 29 30 8 18 8 18 21 32 21 32 19 33 19 33 2 15 2 15 2 14 2 14 19 36 19 36 3 21 3 21 17 36 17 -171.41 9.7707 -15.8883 -133.9857 102.2301 -10.1922 171.8092 15.9719 133.8742 -101.9783 179.6348 -0.4456 -61.0108 -179.7438 61.5451 47.4376 172.0983 -71.1844 -76.5911 48.0697 164.7869 -61.8916 174.9212 58.9677 61.7822 -61.4049 -177.3584 163.6206 -18.6037 38.8247 -143.3997 -78.1481 99.6275 178.4232 55.7653 -60.7146 -54.6619 -177.3198 66.2003 62.2219 -60.4361 -176.9159 -2.7528 177.5337 179.5097 -0.2038 3.2127 -177.765 -179.1111 -0.0888 37.5159 -143.5032 159.0364 -21.9827 -82.466 96.5149 -17.5724 162.6824 162.1153 -17.63 -178.1833 0.5009 2.1162 -179.1996 -15.9081 105.0864 -138.9454 165.051 -73.9545 42.0138 0.0961 179.858 179.1454 -1.0928 44.8034 167.2114 -74.6251 -76.2463 46.1617 164.3251 167.5288 -70.0632 48.1003 -1.0628 178.6896 179.9308 -0.3167 -178.6844 1.3154 0.2993 -179.7008 179.9301 0.0154 0.1866 -179.7281 0.2708 178.3789 -178.6306 -0.5225 177.9828 0.1989 -1.779 -179.563 -0.1424 -179.7851 179.8578 0.215 179.8935 -0.0296 -0.1895 179.8873 -179.9115 -0.2754 0.004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1974999999998 AuxInfo=1/0/N:22,17,21,10,11,7,15,18,20,12,9,19,13,5,16,6,8,14,4,3,2,1/CRV:2.3,3.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:39OOONCC3CC3C3CCC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s6;s9;s4s10;s7;s8s12;s1s8;s9;s2s14s15;s12;s13;s3s18;s1s2;s17s19;s3;s5;s7;s7;s10;s10;s4;s11;s11;s15;s17;s18;s20;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.370252 0.000000 4.584201 6.933100 0.000000 6.222472 6.465105 7.797298 0.000000 5.008696 5.652446 6.339747 1.492932 0.000000 3.724958 4.132566 6.077545 2.526937 1.522755 0.000000 5.218601 6.336509 5.657006 2.470393 1.542978 2.524875 0.000000 2.496890 3.617323 4.814696 3.807532 2.518810 1.431122 2.868367 0.000000 4.145005 3.710348 7.270488 2.883013 2.538785 1.395937 3.752457 2.474615 0.000000 5.645655 4.966212 8.598436 2.523903 2.969621 2.534765 4.321888 3.860840 1.504611 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AuxInfo=1/0/N:22,17,21,10,11,7,15,18,20,12,9,19,13,5,16,6,8,14,4,3,2,1/CRV:2.3,3.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:39OOONCC3CC3C3CCC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s6;s9;s4s10;s7;s8s12;s1s8;s9;s2s14s15;s12;s13;s3s18;s1s2;s17s19;s3;s5;s7;s7;s10;s10;s4;s11;s11;s15;s17;s18;s20;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.389435 0.000000 4.692217 7.060668 0.000000 6.302104 6.539864 7.900288 0.000000 5.092274 5.731688 6.447460 1.481557 0.000000 3.786952 4.193715 6.182380 2.536973 1.541038 0.000000 5.297233 6.406329 5.758003 2.480564 1.539302 2.525279 0.000000 2.547268 3.664802 4.916370 3.834554 2.552689 1.442516 2.889351 0.000000 4.211275 3.768347 7.399996 2.896848 2.568876 1.418924 3.768598 2.502462 0.000000 5.737382 5.054440 8.739131 2.520934 2.991598 2.569301 4.333156 3.906606 1.529297 0.000000 6.551571 6.300464 8.768994 1.482514 2.450796 2.882735 3.806565 4.315472 2.555891 1.549356 0.000000 4.518205 6.122486 4.240843 3.822924 2.516745 2.921963 1.518203 2.510034 4.331736 5.273742 4.964836 0.000000 3.123793 4.877805 3.697049 4.345147 2.904982 2.537843 2.548182 1.485394 3.851650 5.105326 5.169076 1.433305 0.000000 1.426546 2.328520 5.247892 4.937715 3.817819 2.410941 4.254715 1.406043 2.803010 4.332194 5.132978 3.807258 2.555640 0.000000 3.643223 2.517332 7.607020 4.317132 3.882964 2.469079 4.926992 2.904255 1.426887 2.539934 3.862528 5.208130 4.389202 2.453417 0.000000 2.317184 1.421687 6.628476 5.123432 4.325357 2.784916 5.079575 2.465753 2.408405 3.803992 4.951407 4.958888 3.849495 1.409383 1.391388 0.000000 5.440665 7.306835 3.757673 4.951703 3.759207 4.321284 2.553923 3.797800 5.735028 6.634913 6.186240 1.407498 2.448701 4.986869 6.589169 6.239221 0.000000 2.955905 5.156770 2.379518 5.741005 4.280736 3.823966 3.844460 2.538256 5.025876 6.378263 6.513230 2.458453 1.415445 3.049125 5.298596 4.452161 2.810159 0.000000 4.261380 6.538908 1.407171 6.542665 5.110712 4.982384 4.355143 3.831452 6.282282 7.544569 7.484148 2.837164 2.457880 4.455135 6.671836 5.861002 2.433612 1.414091 0.000000 1.485059 1.482108 6.022150 7.147297 6.115470 4.655679 6.482919 3.688100 4.653633 6.092903 7.173643 5.882047 4.529525 2.311207 3.658898 2.299489 6.874285 4.435705 5.710978 0.000000 5.363100 7.509966 2.498087 6.223056 4.914093 5.196934 3.863226 4.337616 6.594233 7.668499 7.356434 2.467441 2.852557 5.273532 7.239921 6.642502 1.414726 2.456229 1.415346 6.827813 0.000000 6.140618 8.516622 1.463082 8.904478 7.494716 7.427098 6.635061 6.239521 8.709261 9.986087 9.881140 5.142469 4.907458 6.675276 9.006934 8.067137 4.296853 3.718412 2.451566 7.450338 2.883651 0.000000 5.382337 6.118250 6.334423 2.093839 1.112140 2.154389 2.154770 2.944928 3.127210 3.503579 2.756553 2.751086 3.106083 4.192619 4.371540 4.757182 3.803853 4.315479 5.052959 6.477054 4.855153 7.335214 0.000000 6.348871 7.481918 6.271202 2.689333 2.169103 3.480350 1.104464 3.939262 4.642846 4.957214 4.113509 2.175348 3.447209 5.326014 5.896671 6.137516 2.691372 4.616691 4.873100 7.567797 4.095602 6.963376 2.476175 0.000000 5.400408 6.377803 6.210479 2.722369 2.167198 2.801204 1.113108 3.168726 3.847541 4.371593 4.049991 2.167883 3.013366 4.371056 4.917781 5.092187 3.124534 4.287904 4.837844 6.460946 4.380223 7.092990 3.072890 1.784556 0.000000 6.173694 5.358334 9.311766 2.904853 3.585062 3.185337 4.692602 4.452967 2.164626 1.110540 2.180944 5.742265 5.643453 4.803581 2.926531 4.192060 7.094258 6.942791 8.097044 6.411168 8.176170 10.547945 4.305881 5.309325 4.468040 0.000000 6.161283 5.143799 9.412490 3.462759 3.906748 3.381449 5.335086 4.607728 2.170747 1.108111 2.195464 6.182111 5.884690 4.821189 2.718132 4.063527 7.542645 7.067977 8.287639 6.345497 8.508600 10.700572 4.210092 5.939034 5.451084 1.773903 0.000000 6.494984 6.684479 8.201308 1.032668 2.080855 2.897286 2.609375 4.115664 3.166400 2.767205 2.089226 4.050529 4.628970 5.152952 4.495192 5.299724 5.157716 6.042447 6.828405 7.272055 6.466303 9.189155 2.956214 2.849657 2.412495 2.747441 3.809093 0.000000 7.599542 7.209863 9.809461 2.120732 3.401007 3.940982 4.598089 5.380744 3.502153 2.196976 1.105193 5.885069 6.205812 6.174677 4.713229 5.899922 7.044041 7.571318 8.499216 8.155091 8.280864 10.883572 3.702715 4.736974 4.733823 2.441311 2.609995 2.443723 0.000000 6.644138 6.469804 8.652937 2.097700 2.658206 3.129887 4.116230 4.451561 2.927733 2.188038 1.106995 5.087403 5.230449 5.275314 4.153108 5.153700 6.243429 6.479214 7.420898 7.324574 7.331268 9.750608 2.497434 4.353826 4.614946 3.085564 2.459587 2.974327 1.781185 0.000000 4.486159 2.822012 8.652192 4.960351 4.769686 3.466684 5.892703 3.998013 2.203141 2.753504 4.243415 6.275329 5.483030 3.446633 1.093834 2.171011 7.664888 6.368724 7.751757 4.192941 8.333653 10.065743 5.242885 6.819047 5.827968 2.963384 2.572385 5.092240 4.918227 4.555993 0.000000 6.483117 8.254463 4.658787 5.050527 4.095963 4.953583 2.754169 4.671477 6.336609 7.043304 6.397522 2.163386 3.440771 5.935684 7.327352 7.118359 1.096633 3.906790 3.425963 7.893628 2.170735 4.955343 4.138205 2.456865 3.269222 7.446169 7.992361 5.198240 7.133755 6.487220 8.374670 0.000000 2.236053 4.548375 2.546348 6.388471 4.944393 4.189311 4.733898 2.786641 5.184387 6.637034 6.977304 3.458350 2.188879 2.771424 5.167690 4.112613 3.901701 1.091883 2.157957 3.657251 3.432022 4.006179 4.971013 5.585262 5.116495 7.216347 7.209147 6.704357 8.063741 6.912036 6.176300 4.998302 0.000000 2.115579 2.116829 6.180922 8.011633 6.928098 5.492338 7.331747 4.482330 5.489371 6.911526 7.973268 6.616181 5.207039 3.141349 4.454147 3.132716 7.520254 4.890850 6.085764 1.100341 7.319493 7.583969 7.160132 8.391643 7.407072 7.313427 7.054866 8.219247 8.972876 8.010562 4.897940 8.577738 3.953572 0.000000 2.121359 2.122096 6.338982 7.553057 6.582110 5.152492 6.787080 4.195789 5.151125 6.548947 7.673005 6.216886 4.952197 2.917952 4.170238 2.907617 7.163483 4.861547 6.047937 1.107367 7.115590 7.707570 7.084935 7.884101 6.593522 6.696890 6.886150 7.531671 8.607209 7.959292 4.645448 8.149446 4.158235 1.841939 0.000000 6.361730 8.562493 2.795027 7.105333 5.863039 6.257221 4.729438 5.431067 7.663110 8.692292 8.292667 3.449541 3.946206 6.350713 8.332666 7.727703 2.176146 3.456058 2.195823 7.815496 1.093803 2.586976 5.754153 4.777083 5.222455 9.190077 9.543305 7.333228 9.176199 8.247042 9.426292 2.491204 4.343261 8.259039 8.069125 0.000000 6.523708 8.901762 2.133620 9.011972 7.663901 7.666305 6.623622 6.514935 8.976322 10.222008 10.098372 5.191709 5.137131 7.011303 9.322782 8.412452 4.221481 4.086147 2.773896 7.822130 2.868451 1.107981 7.628429 6.905326 6.948025 10.687910 11.017032 9.184513 11.060202 10.073472 10.391253 4.748375 4.502467 8.063733 7.943385 2.382908 0.000000 6.503757 8.867382 2.047771 9.851914 8.415187 8.224521 7.632303 6.962694 9.444722 10.779931 10.761412 6.123013 5.729004 7.223179 9.614586 8.577155 5.363440 4.427058 3.330108 7.699833 3.957208 1.100056 8.239861 8.012965 8.074904 11.356102 11.442337 10.149840 11.789703 10.603541 10.642769 6.052026 4.473682 7.692781 7.946077 3.680549 1.804871 0.000000 6.730412 9.056146 2.133878 8.852998 7.473950 7.586138 6.638340 6.522999 8.909193 10.096495 9.837926 5.198326 5.143784 7.110541 9.331641 8.497716 4.224882 4.092575 2.778020 8.102339 2.870335 1.107964 7.177096 6.821566 7.229013 10.724768 10.796110 9.219931 10.813998 9.618725 10.400573 4.749525 4.510004 8.237580 8.459615 2.375919 1.808919 1.804547 0.000000 0.4046886 0.2202002 0.1459061 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= 246 246 246 246 246 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13861 NPrTT= 71389 LenC2= 12165 LenP2D= 39128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.21D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 246 246 246 246 246 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -974.956581050859 -975.028055950040 -0.071474899182 -975.178532560462 -0.150476610421 -974.733854596356 0.444677964106 -975.193113243552 -0.459258647196 -975.242560009990 -0.049446766438 -975.242751048376 -0.000191038386 -975.242778580380 -0.000027532004 -975.242784127674 -0.000005547295 -975.242745405806 0.000038721868 -975.242745700159 -0.000000294353 -975.242745772798 -0.000000072639 -975.242746002971 -0.000000230173 -975.242746017353 -0.000000014382 -975.242746017933 -0.000000000579 -975.242746017937 -0.000000000004 -975.242746017942 -0.000000000005 -975.242746018 17 9.713921686075e+02 -5.815604746579e+03 2.098433873099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.26237685e-01 1.63937053e-01 2.38593772e-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 35 36 37 38 39 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015402756 0.006090841 0.001109872 -0.010313637 0.014671925 0.000073359 0.004827431 0.010052086 -0.002854821 0.000127968 0.004278763 -0.010699629 -0.001506394 -0.013133030 -0.000317022 0.006307005 -0.004573816 0.000565703 -0.003945536 -0.007230765 -0.002081956 0.002572602 -0.006230863 0.000945093 -0.008938407 0.004863521 -0.000725951 -0.011393241 -0.004969710 -0.000908385 -0.003225441 -0.009584742 -0.001524910 -0.001321763 -0.006361875 0.000790371 -0.009346795 0.000058543 -0.000506246 -0.023758918 0.000524127 -0.002284016 -0.001549498 -0.005491042 -0.000132418 0.018704376 -0.008942523 0.000502593 0.000460447 -0.003737871 0.000593088 0.006221324 0.001309838 -0.000402574 -0.009541466 0.011759487 -0.002611891 0.000222419 0.006631772 0.000735693 0.006251492 -0.002963484 0.001024072 -0.001816023 0.013381158 -0.003242266 -0.000770952 -0.000729634 0.009280805 -0.000705099 0.003066909 -0.001014260 -0.005000467 0.001334195 0.000197551 -0.000088384 -0.001706280 0.000161812 0.000289186 0.000412199 0.000351219 0.001167244 -0.000257534 0.005322126 0.001679867 0.002175623 -0.001068342 0.001801535 0.000585152 0.004008058 -0.004997666 0.001599852 -0.000215040 -0.000751610 -0.004144935 0.000864296 0.001999107 -0.001795216 0.000314208 0.002621315 0.007325951 0.001363863 0.002640412 0.007411057 -0.000146368 0.006738730 -0.002037186 0.000033475 0.005709248 -0.004298761 0.006391919 0.008016650 -0.002418052 0.000206692 0.005210182 -0.006925679 -0.004099772 0.023758918 0.005839252 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -975.251816944405 -975.252446789915 -0.000629845510 -975.252398222507 0.000048567408 -975.252460066588 -0.000061844081 -975.252490317307 -0.000030250720 -975.252489664573 0.000000652735 -975.252490836584 -0.000001172012 -975.252490934401 -0.000000097817 -975.252490976643 -0.000000042242 -975.252490977110 -0.000000000467 -975.252490977266 -0.000000000156 -975.252490977273 -0.000000000007 -975.252490977257 0.000000000016 -975.252490977 13 9.705567050974e+02 -5.779380945561e+03 2.080811227087e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808726 -18.806769 -18.785456 -13.978799 -10.014794 -9.964525 -9.963969 -9.956765 -9.946725 -9.929166 -9.921990 -9.918881 -9.914501 -9.914441 -9.908034 -9.907469 -9.905031 -9.901701 -9.900891 -9.899353 -9.896798 -9.891724 -1.025328 -0.960745 -0.940796 -0.835987 -0.791733 -0.772831 -0.726065 -0.707332 -0.695775 -0.675921 -0.661544 -0.644782 -0.626148 -0.599751 -0.576655 -0.571968 -0.551546 -0.540314 -0.521397 -0.503156 -0.473164 -0.470928 -0.462716 -0.457321 -0.432521 -0.424135 -0.421308 -0.414687 -0.407599 -0.403497 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57.392455 57.390515 57.411465 57.412637 57.405928 57.409368 57.412719 57.403840 57.394056 57.387808 57.399941 57.403514 57.400102 57.397157 57.385459 57.389391 80.072731 105.845039 105.838794 105.840599 9.705567050974D+02 PT6668S 2017-10-19T21:39:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.268016 -0.250795 -0.259454 -0.250297 -0.263651 0.018597 -0.674456 0.170435 0.420863 -0.542222 -0.479280 0.397888 0.176942 -0.039567 -0.561275 0.170854 -0.460820 -0.520781 0.317462 -0.212008 -0.403184 -0.539849 0.244339 0.250266 0.219103 0.220697 0.216985 0.241320 0.226826 0.219371 0.263784 0.240522 0.304479 0.237746 0.237475 0.245913 0.220701 0.242239 0.220850 0.00000 -9.96453 -9.96397 -9.95677 -9.94673 -9.92917 -9.92199 -9.91888 -9.91450 -9.91444 -9.90803 -9.90747 -9.90503 -9.90170 -9.90089 -9.89935 -9.89680 -9.89172 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80873 -18.80677 -18.78546 -13.97880 -10.01479 -9.96453 -9.96397 -9.95677 -9.94673 -9.92917 -9.92199 -9.91888 -9.91450 -9.91444 -9.90803 -9.90747 -9.90503 -9.90170 -9.90089 -9.89935 -9.89680 -9.89172 -1.02533 -0.96075 -0.94080 -0.83599 -0.79173 -0.77283 -0.72607 -0.70733 -0.69578 -0.67592 -0.66154 -0.64478 -0.62615 -0.59975 -0.57666 -0.57197 -0.55155 -0.54031 -0.52140 -0.50316 -0.47316 -0.47093 -0.46272 -0.45732 -0.43252 -0.42413 -0.42131 -0.41469 -0.40760 -0.40350 -0.39884 -0.38622 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6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13242 0.85924 0.95192 0.91910 1.13426 0.94640 1.32338 0.37128 0.17315 0.47045 1.13241 0.85925 0.95345 0.91203 1.07214 1.01144 1.32269 0.27983 0.25532 0.46451 1.13233 0.85936 0.94543 0.90206 0.95983 1.16659 1.30173 0.14216 0.38361 0.47347 1.15941 0.83089 0.83922 0.76204 0.91372 1.16314 0.95557 0.08868 0.43698 0.10519 1.17433 0.81400 0.72420 0.61850 0.83573 0.84092 0.92301 0.02973 0.07350 0.22635 1.17435 0.81367 0.74299 0.48627 0.90637 0.89717 0.78484 -0.02380 -0.00758 0.20717 1.17423 0.81411 0.72013 0.68102 0.87284 0.91697 0.89609 0.18408 0.22810 0.18007 1.17427 0.81373 0.74243 0.49624 0.91874 0.89679 0.81171 -0.08934 -0.15074 0.22852 1.17436 0.81385 0.74692 0.43571 0.90671 0.90037 0.77900 -0.20541 -0.19009 0.22363 1.17425 0.81416 0.72132 0.65422 0.88641 0.87458 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0.51342 0.23686 0.51216 0.23627 0.50903 0.27570 0.51171 0.26859 0.51164 0.27098 0.50598 0.25101 0.51642 0.25406 0.51516 0.26308 0.51171 0.22966 0.51685 0.24793 0.50863 0.18912 0.51481 0.24504 0.51438 0.25674 0.51585 0.24357 0.51185 0.26964 0.51324 0.24342 0.51185 0.26964 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.281594 -0.263081 -0.266568 -0.254838 -0.260282 0.018547 -0.667638 0.157647 0.414939 -0.541188 -0.471538 0.394264 0.176853 -0.011865 -0.567644 0.170611 -0.461715 -0.513358 0.319938 -0.198698 -0.389542 -0.537234 0.249718 0.251568 0.215271 0.219700 0.217384 0.243009 0.229516 0.221768 0.258625 0.235212 0.302251 0.240146 0.228882 0.240579 0.218511 0.243333 0.218511 0.00000 2.55065290e-01 -8.47673551e-02 4.42131272e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6483 -0.2155 1.1238 1.3152 -103.1943 -123.8883 -128.5053 -0.7023 -1.1183 -0.6288 15.3350 -5.3590 -9.9760 -0.7023 -1.1183 -0.6288 99.5521 93.2518 7.9416 20.2149 -36.2411 -1.5586 -11.5980 3.8094 20.3903 -0.2692 -4829.3633 -3078.7386 -258.5722 -21.2257 -46.9640 -122.7099 24.6912 -21.9390 45.6386 -1593.6843 -1067.5768 -549.6595 -2.3122 -22.0136 -7.4732 0 -975.252491 2.783E-9 1.988E-5 11.4012034,-3.9842876,-7.4169157,-0.5221759,-0.8314305,-0.4675295 C01 [X(C18H17N1O3)] 0.2550653 -0.0847674 0.4421313 @ 0.000057204 0.000091596 -0.000010560 -0.000009191 0.000093079 -0.000022465 0.000008243 0.000014493 0.000002963 0.000014341 -0.000013272 -0.000007589 0.000003157 -0.000006384 -0.000025466 0.000025767 -0.000000013 0.000004817 0.000007654 -0.000001301 0.000007399 -0.000025094 0.000003259 -0.000002681 -0.000018763 0.000017175 -0.000000645 -0.000007185 -0.000013034 -0.000011113 -0.000021997 0.000004468 -0.000008886 -0.000002186 -0.000017538 0.000005322 0.000006650 -0.000000709 -0.000004753 -0.000079564 -0.000057818 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AuxInfo=1/0/N:22,17,21,10,11,7,15,18,20,12,9,19,13,5,16,6,8,14,4,3,2,1/CRV:2.3,3.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:39OOONCC3CC3C3CCC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s6;s9;s4s10;s7;s8s12;s1s8;s9;s2s14s15;s12;s13;s3s18;s1s2;s17s19;s3;s5;s7;s7;s10;s10;s4;s11;s11;s15;s17;s18;s20;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000191752 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1974999999998 0 1 AuxInfo=1/0/N:22,17,21,10,11,7,15,18,20,12,9,19,13,5,16,6,8,14,4,3,2,1/CRV:2.3,3.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:39OOONCC3CC3C3CCC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s6;s9;s4s10;s7;s8s12;s1s8;s9;s2s14s15;s12;s13;s3s18;s1s2;s17s19;s3;s5;s7;s7;s10;s10;s4;s11;s11;s15;s17;s18;s20;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4885.inp" -scrdir="/scratch/" chk=000191752-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 000191752 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000441 0.000068 0.018717 0.004240 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.207959e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1752.7605654269 254 596 254 78 78 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1974999999998 AuxInfo=1/0/N:22,17,21,10,11,7,15,18,20,12,9,19,13,5,16,6,8,14,4,3,2,1/CRV:2.3,3.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:39OOONCC3CC3C3CCC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s6;s9;s4s10;s7;s8s12;s1s8;s9;s2s14s15;s12;s13;s3s18;s1s2;s17s19;s3;s5;s7;s7;s10;s10;s4;s11;s11;s15;s17;s18;s20;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.389436 0.000000 4.692216 7.060668 0.000000 6.302104 6.539864 7.900287 0.000000 5.092274 5.731688 6.447459 1.481557 0.000000 3.786951 4.193715 6.182379 2.536973 1.541038 0.000000 5.297233 6.406328 5.758002 2.480563 1.539302 2.525279 0.000000 2.547267 3.664801 4.916369 3.834554 2.552689 1.442516 2.889351 0.000000 4.211276 3.768347 7.399996 2.896847 2.568876 1.418925 3.768598 2.502463 0.000000 5.737382 5.054440 8.739131 2.520935 2.991599 2.569301 4.333156 3.906606 1.529296 0.000000 6.551571 6.300463 8.768993 1.482515 2.450797 2.882735 3.806565 4.315473 2.555891 1.549356 0.000000 4.518205 6.122485 4.240842 3.822924 2.516745 2.921963 1.518204 2.510034 4.331737 5.273743 4.964837 0.000000 3.123793 4.877805 3.697048 4.345146 2.904982 2.537843 2.548182 1.485394 3.851650 5.105326 5.169075 1.433304 0.000000 1.426546 2.328520 5.247891 4.937715 3.817820 2.410941 4.254715 1.406043 2.803011 4.332195 5.132979 3.807258 2.555640 0.000000 3.643223 2.517332 7.607019 4.317131 3.882964 2.469078 4.926991 2.904255 1.426887 2.539934 3.862528 5.208130 4.389202 2.453417 0.000000 2.317184 1.421687 6.628475 5.123431 4.325357 2.784915 5.079575 2.465752 2.408405 3.803991 4.951406 4.958887 3.849495 1.409382 1.391388 0.000000 5.440664 7.306835 3.757672 4.951703 3.759206 4.321284 2.553923 3.797800 5.735028 6.634914 6.186240 1.407497 2.448700 4.986869 6.589168 6.239220 0.000000 2.955904 5.156770 2.379517 5.741005 4.280736 3.823966 3.844460 2.538256 5.025877 6.378264 6.513231 2.458453 1.415445 3.049125 5.298596 4.452161 2.810159 0.000000 4.261379 6.538908 1.407170 6.542664 5.110711 4.982383 4.355143 3.831451 6.282283 7.544569 7.484148 2.837163 2.457880 4.455135 6.671835 5.861001 2.433611 1.414091 0.000000 1.485060 1.482108 6.022150 7.147297 6.115471 4.655679 6.482919 3.688100 4.653634 6.092903 7.173643 5.882047 4.529526 2.311207 3.658898 2.299490 6.874285 4.435705 5.710978 0.000000 5.363100 7.509966 2.498087 6.223056 4.914093 5.196934 3.863226 4.337616 6.594234 7.668499 7.356434 2.467440 2.852557 5.273532 7.239921 6.642502 1.414726 2.456230 1.415347 6.827814 0.000000 6.140617 8.516622 1.463082 8.904477 7.494716 7.427098 6.635060 6.239520 8.709261 9.986087 9.881139 5.142468 4.907458 6.675276 9.006933 8.067137 4.296852 3.718412 2.451566 7.450338 2.883651 0.000000 5.382337 6.118250 6.334423 2.093839 1.112140 2.154389 2.154769 2.944928 3.127209 3.503580 2.756553 2.751086 3.106083 4.192619 4.371540 4.757182 3.803852 4.315479 5.052959 6.477054 4.855153 7.335214 0.000000 6.348871 7.481917 6.271201 2.689332 2.169102 3.480350 1.104464 3.939262 4.642846 4.957214 4.113508 2.175348 3.447208 5.326014 5.896670 6.137515 2.691372 4.616691 4.873100 7.567796 4.095602 6.963376 2.476174 0.000000 5.400408 6.377802 6.210479 2.722368 2.167197 2.801204 1.113108 3.168726 3.847541 4.371593 4.049990 2.167883 3.013365 4.371056 4.917781 5.092187 3.124534 4.287904 4.837844 6.460946 4.380223 7.092989 3.072889 1.784556 0.000000 6.173694 5.358333 9.311766 2.904853 3.585063 3.185338 4.692602 4.452967 2.164626 1.110540 2.180944 5.742266 5.643453 4.803581 2.926530 4.192060 7.094258 6.942792 8.097044 6.411167 8.176171 10.547945 4.305882 5.309325 4.468041 0.000000 6.161283 5.143798 9.412490 3.462759 3.906748 3.381448 5.335085 4.607728 2.170746 1.108111 2.195463 6.182111 5.884690 4.821189 2.718132 4.063527 7.542645 7.067977 8.287639 6.345497 8.508600 10.700572 4.210092 5.939033 5.451083 1.773902 0.000000 6.494984 6.684478 8.201308 1.032668 2.080854 2.897286 2.609374 4.115664 3.166400 2.767205 2.089227 4.050529 4.628970 5.152952 4.495191 5.299724 5.157716 6.042447 6.828405 7.272055 6.466303 9.189154 2.956214 2.849657 2.412495 2.747442 3.809093 0.000000 7.599542 7.209863 9.809461 2.120732 3.401007 3.940982 4.598088 5.380744 3.502152 2.196976 1.105193 5.885069 6.205811 6.174677 4.713229 5.899921 7.044041 7.571318 8.499215 8.155091 8.280864 10.883572 3.702715 4.736974 4.733822 2.441311 2.609995 2.443723 0.000000 6.644138 6.469804 8.652937 2.097700 2.658207 3.129888 4.116230 4.451562 2.927733 2.188038 1.106995 5.087404 5.230449 5.275314 4.153108 5.153699 6.243429 6.479215 7.420898 7.324574 7.331269 9.750608 2.497435 4.353826 4.614946 3.085564 2.459587 2.974327 1.781185 0.000000 4.486160 2.822012 8.652192 4.960351 4.769686 3.466683 5.892703 3.998013 2.203140 2.753504 4.243414 6.275330 5.483030 3.446634 1.093834 2.171011 7.664888 6.368724 7.751757 4.192941 8.333653 10.065743 5.242884 6.819046 5.827968 2.963383 2.572384 5.092240 4.918227 4.555993 0.000000 6.483116 8.254462 4.658786 5.050527 4.095962 4.953584 2.754169 4.671477 6.336609 7.043305 6.397522 2.163386 3.440771 5.935684 7.327352 7.118358 1.096633 3.906790 3.425963 7.893628 2.170734 4.955342 4.138206 2.456866 3.269222 7.446169 7.992361 5.198240 7.133755 6.487220 8.374670 0.000000 2.236053 4.548376 2.546347 6.388471 4.944393 4.189311 4.733898 2.786641 5.184388 6.637035 6.977305 3.458350 2.188880 2.771425 5.167690 4.112613 3.901700 1.091882 2.157956 3.657252 3.432022 4.006178 4.971013 5.585261 5.116495 7.216348 7.209148 6.704357 8.063741 6.912036 6.176301 4.998302 0.000000 2.115580 2.116829 6.180923 8.011634 6.928099 5.492338 7.331747 4.482330 5.489372 6.911526 7.973268 6.616181 5.207040 3.141349 4.454148 3.132717 7.520254 4.890850 6.085765 1.100342 7.319494 7.583969 7.160133 8.391643 7.407072 7.313427 7.054866 8.219247 8.972876 8.010563 4.897941 8.577739 3.953573 0.000000 2.121359 2.122096 6.338983 7.553056 6.582110 5.152492 6.787081 4.195789 5.151125 6.548947 7.673005 6.216886 4.952198 2.917952 4.170238 2.907617 7.163483 4.861547 6.047938 1.107367 7.115591 7.707570 7.084935 7.884101 6.593522 6.696890 6.886150 7.531670 8.607208 7.959292 4.645449 8.149446 4.158236 1.841939 0.000000 6.361729 8.562493 2.795027 7.105332 5.863038 6.257221 4.729437 5.431067 7.663110 8.692292 8.292667 3.449540 3.946205 6.350712 8.332666 7.727702 2.176145 3.456058 2.195822 7.815496 1.093802 2.586975 5.754153 4.777083 5.222455 9.190077 9.543304 7.333228 9.176198 8.247042 9.426292 2.491204 4.343260 8.259039 8.069125 0.000000 6.523707 8.901762 2.133620 9.011971 7.663900 7.666305 6.623622 6.514934 8.976322 10.222008 10.098372 5.191708 5.137131 7.011302 9.322782 8.412452 4.221481 4.086147 2.773896 7.822130 2.868451 1.107981 7.628429 6.905327 6.948025 10.687911 11.017031 9.184513 11.060202 10.073472 10.391253 4.748374 4.502466 8.063733 7.943385 2.382909 0.000000 6.503756 8.867382 2.047772 9.851913 8.415187 8.224521 7.632303 6.962693 9.444722 10.779931 10.761412 6.123012 5.729004 7.223179 9.614585 8.577155 5.363439 4.427057 3.330108 7.699833 3.957208 1.100057 8.239861 8.012965 8.074904 11.356102 11.442337 10.149840 11.789702 10.603541 10.642768 6.052025 4.473681 7.692781 7.946078 3.680549 1.804871 0.000000 6.730412 9.056146 2.133878 8.852998 7.473950 7.586138 6.638340 6.522999 8.909194 10.096495 9.837926 5.198326 5.143784 7.110541 9.331641 8.497716 4.224882 4.092575 2.778020 8.102340 2.870335 1.107963 7.177097 6.821566 7.229013 10.724769 10.796109 9.219931 10.813998 9.618725 10.400573 4.749525 4.510003 8.237581 8.459615 2.375919 1.808919 1.804546 0.000000 C18H17NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1974999999998 AuxInfo=1/0/N:22,17,21,10,11,7,15,18,20,12,9,19,13,5,16,6,8,14,4,3,2,1/CRV:2.3,3.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:39OOONCC3CC3C3CCC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s6;s9;s4s10;s7;s8s12;s1s8;s9;s2s14s15;s12;s13;s3s18;s1s2;s17s19;s3;s5;s7;s7;s10;s10;s4;s11;s11;s15;s17;s18;s20;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4046887 0.2202002 0.1459061 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= 13861 NPrTT= 71389 LenC2= 12165 LenP2D= 39128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.21D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 246 246 246 246 246 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -974.988279691517 -975.056954676155 -0.068674984638 -975.196618603449 -0.139663927294 -974.805777131777 0.390841471672 -975.208948543234 -0.403171411458 -975.252117664194 -0.043169120960 -975.252332151390 -0.000214487196 -975.252350411116 -0.000018259726 -975.252354941303 -0.000004530187 -975.252515523713 -0.000160582410 -975.252515723538 -0.000000199825 -975.252515876885 -0.000000153348 -975.252516170115 -0.000000293230 -975.252516193490 -0.000000023375 -975.252516194362 -0.000000000872 -975.252516194447 -0.000000000085 -975.252516194422 0.000000000025 -975.252516194 17 9.705567402878e+02 -5.779381300185e+03 2.080811478276e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916509. IVT= 215644 IEndB= 215644 NGot= 939524096 MDV= 414898148 LenX= 414898148 LenY= 414833191 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= 32385 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532712430. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 6.21D+02 1.49D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 1.64D+02 2.15D+00. 117 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 1.00D+00 6.51D-02. 117 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 8.22D-04 2.27D-03. 84 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 1.19D-07 2.11D-05. 10 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 1.29D-11 3.06D-07. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 3.91D-15 5.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 564 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.907 -0.781 241.660 -0.295 -5.230 112.612 531.550 -4.114 481.735 -4.629 -21.939 192.841 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3985.400S 2017-10-19T21:55:48.000+02:00 -18.80872 -18.80677 -18.78545 -13.97880 -10.01479 -9.96452 -9.96396 -9.95677 -9.94672 -9.92916 -9.92198 -9.91888 -9.91449 -9.91445 -9.90803 -9.90746 -9.90503 -9.90171 -9.90089 -9.89935 -9.89680 -9.89173 -1.02533 -0.96074 -0.94079 -0.83599 -0.79174 -0.77284 -0.72607 -0.70733 -0.69577 -0.67592 -0.66154 -0.64478 -0.62615 -0.59975 -0.57666 -0.57196 -0.55154 -0.54031 -0.52140 -0.50316 -0.47317 -0.47093 -0.46271 -0.45732 -0.43252 -0.42413 -0.42131 -0.41469 -0.40760 -0.40350 -0.39884 -0.38622 -0.38421 -0.37328 -0.37115 -0.36341 -0.35166 -0.34813 -0.33409 -0.33154 -0.32825 -0.32459 -0.32169 -0.31347 -0.30982 -0.30245 -0.29296 -0.28129 -0.27580 -0.27155 -0.25431 -0.23853 -0.19690 -0.18269 -0.17961 -0.16854 -0.06121 -0.02787 -0.01954 0.00266 0.03058 0.04845 0.05626 0.07090 0.07727 0.08871 0.09175 0.09780 0.09960 0.10620 0.11397 0.11792 0.12613 0.13378 0.14187 0.14691 0.15528 0.16401 0.16531 0.17149 0.17200 0.17803 0.17891 0.18026 0.18357 0.19338 0.19532 0.20123 0.20292 0.21055 0.22244 0.23029 0.23313 0.23479 0.23809 0.24017 0.24355 0.25257 0.26296 0.26680 0.27717 0.28291 0.28637 0.28851 0.29606 0.30136 0.30693 0.31300 0.31618 0.32250 0.33068 0.33541 0.34293 0.34673 0.34933 0.36219 0.36421 0.36858 0.37871 0.38243 0.38725 0.39056 0.39569 0.40537 0.41133 0.41210 0.42813 0.43084 0.43268 0.44130 0.44407 0.45226 0.46862 0.46931 0.48182 0.48350 0.49809 0.50038 0.51134 0.51739 0.54070 0.55921 0.56063 0.57498 0.58741 0.59395 0.60206 0.61577 0.63087 0.63112 0.65039 0.66034 0.66844 0.69797 0.70439 0.72276 0.74453 0.75125 0.76485 0.78769 0.79003 0.80449 0.82204 0.82970 0.83551 0.84925 0.85401 0.85906 0.87239 0.87588 0.90378 0.92488 0.94862 0.95889 0.97361 0.98376 0.98945 0.99813 1.01102 1.02729 1.04418 1.04935 1.05017 1.06789 1.07825 1.09415 1.10378 1.11035 1.12593 1.13819 1.15365 1.16765 1.18474 1.18691 1.20606 1.22096 1.24642 1.25403 1.27904 1.30288 1.34098 1.37114 1.39326 1.41618 1.47446 1.48734 1.60923 1.76164 1.77839 1.80793 22.28001 22.45545 22.46429 22.51714 22.53926 22.55862 22.58732 22.61565 22.61934 22.65096 22.67692 22.70417 22.71995 22.73311 22.74495 22.76189 22.81196 22.83520 31.53682 41.53513 41.55482 41.56956 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.281622 -0.263070 -0.266565 -0.254838 -0.260365 0.018574 -0.667533 0.157656 0.414940 -0.541146 -0.471575 0.394334 0.176861 -0.011615 -0.567654 0.170493 -0.461685 -0.513428 0.319966 -0.198734 -0.389667 -0.537234 0.249694 0.251562 0.215246 0.219641 0.217350 0.243018 0.229537 0.221784 0.258606 0.235203 0.302229 0.240146 0.228905 0.240629 0.218512 0.243330 0.218517 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O N C C C C C C C C C C C C C C C C C C -0.281622 -0.263070 -0.266565 -0.011820 -0.010671 0.018574 -0.200725 0.157656 0.414940 -0.104155 -0.020254 0.394334 0.176861 -0.011615 -0.309048 0.170493 -0.226482 -0.211198 0.319966 0.270317 -0.149039 0.143125 0.00000 2.48392741e-01 -1.14740413e-01 4.39239317e-01 3.01907328e+02 -7.80539435e-01 2.41659595e+02 -2.94663601e-01 -5.23004945e+00 1.12612092e+02 -4.3091 -0.0003 0.0002 0.0003 0.5837 7.3558 42.5363 73.0665 74.2939 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.5161 73.0592 74.2851 98.6144 111.3094 116.1612 138.7777 173.4767 209.2105 227.3620 241.1443 254.6263 266.3683 289.2090 307.7651 334.3607 353.1334 366.7682 399.4650 417.3027 437.9725 465.9981 487.5078 510.2425 515.0954 526.0295 570.5544 627.3282 646.8444 648.8216 666.6701 687.2380 713.7405 723.6342 731.1570 746.0228 766.8181 799.2666 811.8608 818.8982 838.8988 861.8388 886.0066 903.6147 917.2342 932.8558 934.3694 961.7310 983.3421 991.3046 1011.1090 1024.2662 1065.1327 1074.4245 1087.6223 1111.6152 1114.3498 1129.3223 1135.1195 1140.6013 1163.4472 1169.4526 1176.1272 1199.2340 1200.1133 1214.8836 1225.0106 1235.1626 1266.9600 1286.6583 1303.4715 1307.9028 1324.6522 1335.2243 1354.6691 1363.3152 1384.5660 1390.0919 1410.3893 1433.2276 1435.2364 1443.7509 1450.6054 1456.7321 1460.2573 1460.9410 1466.1319 1475.2223 1480.9371 1499.3850 1574.7463 1605.1519 1622.7824 1627.3933 2928.8520 2945.8859 2952.5426 2954.9587 2989.6016 2990.1868 3013.3056 3040.6598 3048.7645 3055.9470 3110.4755 3121.2278 3123.0286 3160.6621 3162.9255 3186.1037 3395.2375 4.0430 3.4264 3.7456 2.9852 3.3221 5.1160 4.0452 2.9412 5.0071 4.1473 1.1878 3.1244 4.4514 3.8373 4.2962 3.7940 3.8960 4.7191 6.4613 4.5288 3.2598 4.7855 3.3623 4.5722 3.5577 3.4819 3.7510 3.9833 5.8519 3.0277 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